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14.194633 13.287890 -0.094653 C -0.382079 16.074717 12.782021 -0.576059 C 1.031699 16.030189 12.332032 0.411322 C 3.099427 15.479357 12.179095 -0.092428 C 2.833200 16.414452 11.293824 -0.079455 C 5.681079 5.274130 10.952656 -0.587501 C 6.602559 4.487463 9.949741 0.509142 C 7.344585 2.927324 8.796830 -0.081060 C 8.013600 3.878910 8.652716 -0.081092 C 1.485130 0.629993 9.290935 -0.582543 C 1.514464 1.701971 10.317379 0.388762 C 0.882590 3.128526 11.752636 -0.076748 C 2.202922 3.300042 11.546759 -0.084523 C 0.752918 8.363075 2.199943 -0.586849 C 0.345143 9.313012 3.332266 0.395702 C -0.222604 10.983648 4.402827 -0.117014 C -0.133597 9.919916 5.246922 -0.073715 C 3.946084 9.169532 4.502824 -0.576045 C 4.028960 7.749574 4.096952 0.395239 C 4.652678 5.902474 3.279326 -0.083808 C 3.486421 5.676534 3.841077 -0.056644 C -0.867898 6.603382 8.338019 -0.584817 C 0.479176 7.312537 8.573306 0.399185 C 1.982734 8.363075 9.487989 -0.085515 C 2.320469 8.168470 8.235080 -0.090168 C 2.745097 6.591838 13.055543 -0.580378 C 1.422066 6.334563 13.752584 0.421656 C -0.618091 6.384039 14.308452 -0.072631 C -0.000889 5.714466 15.205487 -0.075727 C 11.598067 11.010035 1.479373 -0.572493 C -2.641894 12.240336 0.676453 0.397333 C -1.423175 13.666891 29.119831 -0.075215 C -2.678346 14.019819 28.922777 -0.080920 C 0.570628 10.096380 14.446683 -0.577820 C 0.423175 10.759357 13.093777 0.387977 C 0.006774 11.090846 11.032066 -0.103225 C 0.405429 12.243634 11.584993 -0.071740 C 5.702792 13.747701 28.652196 -0.581590 C 6.818484 13.970343 27.713985 0.400484 C 7.897297 14.405731 25.922855 -0.071946 C 8.787307 14.039609 26.837538 -0.078749 C 11.947934 2.965255 8.058614 -0.577357 C 12.212381 1.528805 7.829208 0.400236 C 8.562581 16.117596 6.823352 -0.075595 C 8.839760 15.960923 8.138024 -0.100973 C -0.244714 14.811433 3.317561 -0.573377 C 1.085819 14.783397 2.649931 0.392557 C 3.016949 15.401845 1.929362 -0.080092 C 2.716601 14.194633 1.417610 -0.094653 C 6.955721 16.074717 1.923479 -0.576059 C 8.369499 16.030189 2.373468 0.411322 C 10.437227 15.479357 2.526405 -0.092428 C 10.171000 16.414452 3.411676 -0.079455 C 13.018879 5.274130 3.752844 -0.587501 C -0.735241 4.487463 4.755759 0.509142 C 0.006785 2.927324 5.908670 -0.081060 C 0.675800 3.878910 6.052784 -0.081092 C 8.822930 0.629993 5.414565 -0.582543 C 8.852264 1.701971 4.388121 0.388762 C 8.220390 3.128526 2.952864 -0.076748 C 9.540722 3.300042 3.158741 -0.084523 C 2.588352 8.128889 16.905443 -0.586849 C 2.996127 7.178952 18.037766 0.395702 C 3.563874 5.508316 19.108327 -0.117014 C 3.474867 6.572048 19.952422 -0.073715 C -0.604814 7.322432 19.208324 -0.576045 C -0.687690 8.742390 18.802452 0.395239 C -1.311408 10.589490 17.984827 -0.083808 C -0.145151 10.815430 18.546577 -0.056644 C 4.209168 9.888582 23.043519 -0.584817 C 2.862094 9.179427 23.278807 0.399185 C 1.358536 8.128889 24.193489 -0.085515 C 1.020801 8.323494 22.940580 -0.090168 C 0.596173 9.900126 27.761043 -0.580378 C 1.919204 10.157401 28.458084 0.421656 C 3.959361 10.107925 29.013952 -0.072631 C 3.342159 10.777498 0.499987 -0.075727 C 6.418803 5.481929 16.184873 -0.572493 C 5.983164 4.251628 15.381953 0.397333 C 4.764445 2.825073 14.414331 -0.075215 C 6.019616 2.472145 14.217277 -0.080920 C 2.770642 6.395584 29.152183 -0.577820 C 2.918095 5.732607 27.799277 0.387978 C 3.334496 5.401118 25.737566 -0.103225 C 2.935841 4.248330 26.290493 -0.071740 C 12.314078 2.744263 13.946696 -0.581590 C 11.198386 2.521621 13.008485 0.400484 C 10.119573 2.086233 11.217355 -0.071946 C 9.229563 2.452355 12.132037 -0.078749 C 6.068936 13.526709 22.764114 -0.577357 C 5.804489 14.963159 22.534708 0.400236 C 9.454289 0.374368 21.528852 -0.075595 C 9.177110 0.531041 22.843524 -0.100973 C 3.585984 1.680531 18.023061 -0.573377 C 2.255451 1.708567 17.355431 0.392557 C 0.324321 1.090119 16.634862 -0.080092 C 0.624669 2.297331 16.123110 -0.094653 C 11.061149 0.417247 16.628979 -0.576059 C 9.647371 0.461775 17.078968 0.411322 C 7.579643 1.012607 17.231905 -0.092428 C 7.845870 0.077512 18.117176 -0.079455 C 4.997991 11.217834 18.458344 -0.587501 C 4.076511 12.004501 19.461259 0.509142 C 3.334485 13.564640 20.614170 -0.081060 C 2.665470 12.613054 20.758284 -0.081092 C 9.193940 15.861971 20.120065 -0.582543 C 9.164606 14.789993 19.093621 0.388762 C 9.796480 13.363438 17.658364 -0.076748 C 8.476148 13.191922 17.864241 -0.084523 N 10.553612 5.927212 26.255200 -0.353345 N 10.469504 7.630832 24.858177 -0.365036 N 7.615422 9.646150 25.016997 -0.389306 N 5.668102 9.270133 25.999324 -0.373476 N 9.347177 8.998016 21.820021 -0.370865 N 9.869655 8.701160 19.681841 -0.351457 N 10.381654 9.689029 16.096640 -0.391808 N 9.297137 10.833571 14.546681 -0.388994 N 12.054356 3.961370 28.937483 -0.387027 N -0.514423 3.418784 29.278651 -0.370219 N 9.951780 4.437988 16.514277 -0.368458 N 10.700668 6.392285 17.390724 -0.374769 N 2.590825 2.740964 1.411728 -0.371037 N 4.044694 2.137359 2.967570 -0.376384 N -1.934324 15.794354 20.617111 -0.377259 N -1.494409 15.553571 22.790584 -0.383121 N 8.697276 0.694312 26.693424 -0.373063 N 9.168553 2.716226 27.502226 -0.362815 N 1.439338 1.291321 27.575754 -0.382603 N -2.151649 16.188512 26.061087 -0.385562 N -2.879582 13.142446 24.522892 -0.443591 N 10.511135 11.371209 24.199371 -0.428068 N 0.729892 14.102278 25.337577 -0.366534 N 2.921043 14.338114 25.640510 -0.355035 N 7.463258 10.564752 11.549700 -0.353345 N 7.547366 8.861132 10.152677 -0.365036 N 10.401448 6.845814 10.311497 -0.389306 N 12.348768 7.221831 11.293824 -0.373476 N 8.669693 7.493948 7.114521 -0.370865 N 8.147215 7.790804 4.976341 -0.351457 N 7.635216 6.802935 1.391140 -0.391808 N 8.719733 5.658393 29.252181 -0.388994 N 5.962514 12.530594 14.231983 -0.387027 N 3.855693 13.073180 14.573151 -0.370219 N 8.065090 12.053976 1.808777 -0.368458 N 7.316202 10.099679 2.685224 -0.374769 N 0.750445 13.751000 16.117228 -0.371037 N -0.703424 14.354605 17.673070 -0.376384 N 5.275594 0.697610 5.911611 -0.377259 N 4.835679 0.938393 8.085084 -0.383121 N 9.319594 15.797652 11.987924 -0.373063 N 8.848317 13.775738 12.796726 -0.362814 N 1.901932 15.200643 12.870254 -0.382603 N 5.492919 0.303452 11.355587 -0.385562 N 6.220852 3.349518 9.817392 -0.443591 N 7.505735 5.120755 9.493871 -0.428068 N 2.611378 2.389686 10.632077 -0.366534 N 0.420227 2.153850 10.935010 -0.355035 N 0.125458 10.564752 3.155800 -0.353345 N 0.209566 8.861132 4.552823 -0.365036 N 3.063648 6.845814 4.394003 -0.389306 N 5.010968 7.221831 3.411676 -0.373476 N 1.331893 7.493948 7.590979 -0.370865 N 0.809415 7.790804 9.729159 -0.351457 N 0.297416 6.802935 13.314360 -0.391808 N 1.381933 5.658393 14.864319 -0.388994 N -1.375286 12.530594 0.473517 -0.387027 N 11.193493 13.073180 0.132350 -0.370219 N 0.727290 12.053976 12.896724 -0.368458 N -0.021598 10.099679 12.020276 -0.374769 N 8.088245 13.751000 27.999272 -0.371037 N 6.634376 14.354605 26.443430 -0.376384 N 12.613394 0.697610 8.793889 -0.377259 N 12.173479 0.938393 6.620416 -0.383121 N 1.981794 15.797652 2.717576 -0.373063 N 1.510517 13.775738 1.908774 -0.362815 N 9.239732 15.200643 1.835246 -0.382603 N 12.830719 0.303452 3.349913 -0.385562 N 13.558652 3.349518 4.888108 -0.443591 N 0.167935 5.120755 5.211629 -0.428068 N 9.949178 2.389686 4.073424 -0.366534 N 7.758027 2.153850 3.770490 -0.355035 N 3.215812 5.927212 17.861300 -0.353345 N 3.131704 7.630832 19.258323 -0.365036 N 0.277622 9.646150 19.099503 -0.389306 N -1.669698 9.270133 18.117176 -0.373476 N 2.009377 8.998016 22.296479 -0.370865 N 2.531855 8.701160 24.434659 -0.351457 N 3.043854 9.689029 28.019860 -0.391808 N 1.959337 10.833571 0.158819 -0.388994 N 4.716556 3.961370 15.179017 -0.387027 N 6.823377 3.418784 14.837850 -0.370219 N 2.613980 4.437988 27.602224 -0.368458 N 3.362868 6.392285 26.725776 -0.374769 N 9.928625 2.740964 13.293772 -0.371037 N 11.382494 2.137359 11.737930 -0.376384 N 5.403476 15.794354 23.499389 -0.377259 N 5.843391 15.553571 21.325916 -0.383121 N 1.359476 0.694312 17.423076 -0.373063 N 1.830753 2.716226 16.614274 -0.362815 N 8.777138 1.291321 16.540746 -0.382603 N 5.186151 16.188512 18.055413 -0.385562 N 4.458218 13.142446 19.593608 -0.443591 N 3.173335 11.371209 19.917129 -0.428068 N 8.067692 14.102278 18.778923 -0.366534 N 10.258843 14.338114 18.475990 -0.355035 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 9.546200 9.432744 23.977024 0.755514 179.474378 0.44471334E+04 0.16935853E+06 23.270011 20.141494 1.267697 2.088175 0.996167 80.239912 212.487236 0.470159 0.342085 -1.234121 0.002473 0.022374 -0.011214 0.025149 0.004350 0.003403 0.020412 -0.046107 -0.062418 -0.027858 -0.012927 0.040785 25.800413 22.205452 1.530066 -4.016424 26.897173 -2.248561 28.298614 -0.000001 2 Cd 10.981366 8.498144 17.823654 0.731883 179.887601 0.45077931E+04 0.17235967E+06 23.304301 20.261136 1.225829 2.073659 0.996352 80.924260 215.173098 0.469072 0.341503 -1.233868 -0.003634 -0.001239 0.002000 0.004329 0.000440 0.010662 -0.026061 0.016916 -0.054997 -0.038025 0.013337 0.024688 25.849969 23.006454 3.475177 0.764466 26.227878 1.860416 28.315575 -0.000002 3 Cd 10.196435 4.623852 27.979567 0.726884 183.874809 0.45783132E+04 0.17569389E+06 23.689910 20.446500 1.284846 2.086254 0.996736 81.190253 216.101050 0.466113 0.342424 -1.233339 -0.018341 -0.012556 -0.005127 0.022811 -0.006167 -0.010372 0.001050 0.032440 0.072474 -0.029446 0.000680 0.028766 26.671334 25.998860 -4.328162 -0.065000 31.672906 -3.244329 22.342237 -0.000002 4 Cd 1.616707 3.026605 28.905719 0.724553 178.315834 0.45979949E+04 0.17668469E+06 23.183163 20.469315 1.188396 2.059535 0.996488 81.328251 216.797815 0.466451 0.341719 -1.233652 -0.028721 -0.012343 -0.000638 0.031267 0.017859 -0.015096 -0.025089 -0.010848 0.026146 -0.023798 -0.017048 0.040846 25.509022 26.467214 2.425422 2.094491 24.832848 0.384711 25.227003 -0.000005 5 Cd -2.456652 15.319056 18.554812 0.716374 185.763686 0.47178265E+04 0.18225400E+06 23.777303 20.684181 1.252293 2.077289 0.996511 81.387683 216.734558 0.466235 0.340068 -1.236537 -0.001583 0.003960 -0.002549 0.004968 0.003466 0.022328 0.035121 -0.016591 0.013155 -0.037827 -0.008549 0.046376 26.779960 30.014515 0.312692 -3.715850 22.073598 -3.661702 28.251767 -0.000006 6 Cd -1.316194 14.621940 24.783473 0.741954 184.670427 0.45032630E+04 0.17218285E+06 23.728897 20.266029 1.263695 2.083271 0.996323 80.875565 215.203253 0.468384 0.342012 -1.233125 -0.029356 -0.003748 0.002330 0.029686 -0.012434 0.023062 -0.030071 -0.011782 -0.060974 -0.042177 -0.003428 0.045605 26.953926 31.268123 1.735019 2.974884 21.131801 3.479312 28.461853 -0.000007 7 Cd 8.470670 7.059220 9.271524 0.755514 179.474378 0.44471334E+04 0.16935853E+06 23.270011 20.141495 1.267697 2.088175 0.996167 80.239911 212.487235 0.470159 0.342085 -1.234121 -0.002473 -0.022374 -0.011214 0.025149 0.004350 -0.003403 -0.020412 -0.046107 -0.062418 -0.027858 -0.012927 0.040785 25.800414 22.205452 1.530066 4.016424 26.897175 2.248561 28.298614 -0.000001 8 Cd 7.035504 7.993820 3.118154 0.731883 179.887597 0.45077931E+04 0.17235968E+06 23.304300 20.261136 1.225829 2.073659 0.996352 80.924260 215.173099 0.469072 0.341503 -1.233868 0.003634 0.001239 0.002000 0.004329 0.000440 -0.010662 0.026061 0.016916 -0.054997 -0.038025 0.013337 0.024688 25.849968 23.006453 3.475177 -0.764465 26.227877 -1.860416 28.315574 -0.000002 9 Cd 7.820435 11.868112 13.274067 0.726884 183.874808 0.45783132E+04 0.17569389E+06 23.689910 20.446500 1.284846 2.086254 0.996736 81.190253 216.101049 0.466113 0.342424 -1.233339 0.018341 0.012556 -0.005127 0.022811 -0.006167 0.010372 -0.001050 0.032440 0.072474 -0.029446 0.000680 0.028766 26.671334 25.998860 -4.328161 0.065000 31.672905 3.244330 22.342238 -0.000002 10 Cd 1.724563 13.465359 14.200219 0.724553 178.315832 0.45979948E+04 0.17668468E+06 23.183163 20.469315 1.188396 2.059535 0.996488 81.328250 216.797812 0.466451 0.341719 -1.233652 0.028721 0.012343 -0.000638 0.031267 0.017859 0.015096 0.025089 -0.010848 0.026146 -0.023798 -0.017048 0.040846 25.509022 26.467215 2.425422 -2.094492 24.832848 -0.384712 25.227002 -0.000005 11 Cd 5.797922 1.172908 3.849312 0.716374 185.763685 0.47178266E+04 0.18225400E+06 23.777303 20.684181 1.252293 2.077289 0.996511 81.387684 216.734560 0.466235 0.340068 -1.236537 0.001583 -0.003960 -0.002549 0.004968 0.003465 -0.022328 -0.035121 -0.016591 0.013155 -0.037827 -0.008549 0.046376 26.779960 30.014515 0.312692 3.715850 22.073598 3.661702 28.251767 -0.000006 12 Cd 4.657464 1.870024 10.077973 0.741954 184.670427 0.45032631E+04 0.17218285E+06 23.728897 20.266030 1.263695 2.083271 0.996323 80.875565 215.203255 0.468384 0.342012 -1.233125 0.029356 0.003748 0.002330 0.029686 -0.012434 -0.023062 0.030071 -0.011782 -0.060974 -0.042177 -0.003428 0.045605 26.953926 31.268123 1.735019 -2.974885 21.131802 -3.479311 28.461852 -0.000007 13 Cd 1.132870 7.059220 5.433976 0.755514 179.474375 0.44471333E+04 0.16935852E+06 23.270010 20.141494 1.267697 2.088175 0.996167 80.239911 212.487232 0.470159 0.342085 -1.234121 -0.002473 -0.022374 0.011214 0.025149 0.004350 0.003404 0.020412 -0.046107 -0.062418 -0.027858 -0.012926 0.040785 25.800413 22.205451 1.530066 -4.016423 26.897174 -2.248561 28.298613 -0.000001 14 Cd -0.302296 7.993820 11.587346 0.731883 179.887604 0.45077930E+04 0.17235967E+06 23.304301 20.261136 1.225829 2.073659 0.996352 80.924259 215.173097 0.469072 0.341503 -1.233868 0.003634 0.001239 -0.002000 0.004329 0.000440 0.010662 -0.026061 0.016916 -0.054997 -0.038025 0.013337 0.024688 25.849970 23.006454 3.475177 0.764467 26.227879 1.860418 28.315577 -0.000002 15 Cd 0.482635 11.868112 1.431433 0.726884 183.874808 0.45783130E+04 0.17569388E+06 23.689910 20.446499 1.284846 2.086254 0.996736 81.190252 216.101044 0.466113 0.342424 -1.233339 0.018341 0.012556 0.005127 0.022811 -0.006167 -0.010372 0.001050 0.032440 0.072474 -0.029446 0.000680 0.028766 26.671335 25.998861 -4.328162 -0.065001 31.672906 -3.244330 22.342236 -0.000002 16 Cd 9.062363 13.465359 0.505281 0.724553 178.315833 0.45979952E+04 0.17668470E+06 23.183163 20.469316 1.188396 2.059535 0.996488 81.328250 216.797813 0.466451 0.341719 -1.233652 0.028721 0.012343 0.000638 0.031267 0.017859 -0.015096 -0.025089 -0.010848 0.026146 -0.023798 -0.017048 0.040846 25.509021 26.467216 2.425417 2.094496 24.832843 0.384713 25.227005 -0.000005 17 Cd 13.135722 1.172908 10.856188 0.716374 185.763689 0.47178266E+04 0.18225401E+06 23.777304 20.684181 1.252293 2.077289 0.996511 81.387684 216.734562 0.466235 0.340068 -1.236537 0.001583 -0.003960 0.002549 0.004968 0.003466 0.022328 0.035121 -0.016591 0.013155 -0.037827 -0.008549 0.046376 26.779961 30.014516 0.312692 -3.715850 22.073598 -3.661702 28.251767 -0.000006 18 Cd 11.995264 1.870024 4.627527 0.741954 184.670430 0.45032630E+04 0.17218285E+06 23.728898 20.266029 1.263695 2.083271 0.996323 80.875565 215.203257 0.468384 0.342012 -1.233125 0.029356 0.003748 -0.002330 0.029686 -0.012434 0.023062 -0.030071 -0.011782 -0.060974 -0.042177 -0.003428 0.045605 26.953927 31.268128 1.735018 2.974881 21.131801 3.479311 28.461850 -0.000007 19 Cd 2.208400 9.432744 20.139476 0.755514 179.474387 0.44471335E+04 0.16935853E+06 23.270012 20.141495 1.267697 2.088175 0.996167 80.239912 212.487239 0.470159 0.342085 -1.234121 0.002473 0.022374 0.011214 0.025149 0.004350 -0.003403 -0.020412 -0.046107 -0.062418 -0.027858 -0.012927 0.040785 25.800414 22.205453 1.530066 4.016422 26.897176 2.248561 28.298614 -0.000001 20 Cd 3.643566 8.498144 26.292846 0.731883 179.887605 0.45077931E+04 0.17235968E+06 23.304301 20.261136 1.225829 2.073659 0.996352 80.924259 215.173098 0.469072 0.341503 -1.233868 -0.003634 -0.001239 -0.002000 0.004329 0.000440 -0.010662 0.026061 0.016916 -0.054997 -0.038025 0.013337 0.024688 25.849970 23.006453 3.475177 -0.764468 26.227879 -1.860419 28.315578 -0.000002 21 Cd 2.858635 4.623852 16.136933 0.726884 183.874814 0.45783132E+04 0.17569389E+06 23.689911 20.446500 1.284846 2.086254 0.996736 81.190253 216.101049 0.466113 0.342424 -1.233339 -0.018341 -0.012556 0.005127 0.022811 -0.006167 0.010372 -0.001050 0.032440 0.072474 -0.029446 0.000680 0.028766 26.671335 25.998862 -4.328162 0.065001 31.672906 3.244330 22.342237 -0.000002 22 Cd 8.954507 3.026605 15.210781 0.724553 178.315832 0.45979950E+04 0.17668469E+06 23.183162 20.469316 1.188396 2.059535 0.996488 81.328250 216.797809 0.466451 0.341719 -1.233652 -0.028721 -0.012343 0.000638 0.031267 0.017859 0.015096 0.025089 -0.010848 0.026146 -0.023798 -0.017048 0.040846 25.509021 26.467218 2.425417 -2.094496 24.832842 -0.384713 25.227003 -0.000005 23 Cd 4.881148 15.319056 25.561688 0.716374 185.763685 0.47178267E+04 0.18225401E+06 23.777303 20.684181 1.252293 2.077289 0.996511 81.387684 216.734564 0.466235 0.340068 -1.236537 -0.001583 0.003960 0.002549 0.004968 0.003465 -0.022328 -0.035121 -0.016591 0.013155 -0.037827 -0.008549 0.046376 26.779960 30.014515 0.312693 3.715850 22.073598 3.661702 28.251767 -0.000006 24 Cd 6.021606 14.621940 19.333027 0.741954 184.670434 0.45032632E+04 0.17218286E+06 23.728898 20.266030 1.263695 2.083271 0.996323 80.875566 215.203259 0.468384 0.342012 -1.233125 -0.029356 -0.003748 -0.002330 0.029686 -0.012434 -0.023062 0.030071 -0.011782 -0.060974 -0.042177 -0.003428 0.045605 26.953927 31.268124 1.735019 -2.974885 21.131802 -3.479311 28.461854 -0.000007 25 H 9.883017 7.640727 28.037506 0.165416 0.921755 0.65603165E+01 0.62100836E+02 1.647050 1.556188 -1.146785 2.346399 0.998177 3.496543 10.034987 0.467415 1.384301 -0.686040 -0.001354 -0.005590 0.010774 0.012213 -0.003939 0.000603 0.001676 0.005682 0.015199 -0.007636 0.002307 0.005329 1.694755 1.335191 0.018881 -0.105403 1.636421 -0.441309 2.112653 -0.000001 26 H 10.572931 8.833096 27.290467 0.171110 0.858492 0.60829973E+01 0.55484282E+02 1.473825 1.424760 -0.793152 2.520522 0.999921 3.053581 8.105161 0.536608 1.251402 -0.716516 0.009685 0.008086 -0.000730 0.012638 0.002393 -0.000362 0.000903 0.002592 -0.011320 -0.004062 -0.000549 0.004611 1.490889 1.549573 0.374822 -0.003022 1.668644 0.017115 1.254449 -0.000001 27 H 9.064562 8.504906 27.019886 0.174045 0.833352 0.60101682E+01 0.55788040E+02 1.556745 1.504268 -1.045838 2.405623 0.998074 3.395759 9.722859 0.467365 1.411871 -0.681109 -0.015877 0.004081 -0.000922 0.016419 -0.001667 -0.002351 0.003422 0.009490 -0.015424 -0.007467 -0.000798 0.008265 1.580441 1.921161 -0.349899 0.146785 1.437885 -0.070172 1.382278 -0.000001 28 H 11.156187 4.645786 24.772885 0.102636 1.302389 0.91905430E+01 0.92546395E+02 1.906895 1.729073 -0.925483 2.429935 0.998626 3.489679 9.598662 0.498622 1.219878 -0.724163 0.013034 -0.039163 -0.017474 0.044822 -0.011394 -0.011546 0.005093 -0.039375 0.053403 -0.033578 0.008499 0.025079 1.985501 1.525820 -0.326686 -0.059403 2.857677 0.161743 1.573007 0.000009 29 H 10.968622 6.552257 23.246454 0.102743 1.248018 0.87111075E+01 0.86571745E+02 1.856152 1.685168 -0.865555 2.462181 0.998973 3.430668 9.381611 0.504149 1.222487 -0.723607 0.007673 -0.004673 -0.044404 0.045304 -0.009765 -0.009668 0.005694 -0.038436 0.052255 -0.031634 0.007594 0.024040 1.931565 1.455720 -0.015924 -0.222971 1.501598 -0.109593 2.837378 0.000009 30 H 5.952344 6.855709 25.216991 0.171193 0.978416 0.69673777E+01 0.66410144E+02 1.665718 1.566483 -1.169684 2.342425 0.997388 3.373285 9.459141 0.486550 1.320727 -0.699838 -0.009563 -0.004806 0.005078 0.011846 -0.000838 0.000325 0.001426 0.000554 -0.006131 -0.002743 0.000732 0.002011 1.706990 2.037780 0.423044 -0.266424 1.645559 -0.190260 1.437631 0.000003 31 H 6.780328 7.266359 23.949377 0.174737 0.964075 0.69955344E+01 0.66099723E+02 1.605103 1.538293 -0.797213 2.522726 0.999865 3.100434 8.385515 0.511021 1.268495 -0.713843 0.000050 0.002990 -0.012017 0.012384 0.001022 0.001539 -0.003223 -0.003815 0.008745 -0.004493 -0.000698 0.005191 1.628482 1.339875 -0.005084 -0.083538 1.325375 0.024283 2.220197 0.000006 32 H 7.517588 6.924976 25.290519 0.181359 0.914275 0.65339965E+01 0.61518012E+02 1.626628 1.546425 -0.927065 2.472989 0.998842 3.241732 9.146025 0.473994 1.372493 -0.690545 0.012872 -0.004262 0.007296 0.015397 -0.001928 0.004751 0.000906 0.001283 -0.004927 -0.005691 0.000553 0.005138 1.657195 2.004798 -0.348644 0.309620 1.514207 -0.178234 1.452582 0.000003 33 H 5.513111 11.235975 26.561074 0.092917 1.089169 0.77059528E+01 0.75831393E+02 1.813206 1.671096 -1.170027 2.308702 0.994837 3.852957 11.221591 0.458011 1.358963 -0.690208 -0.018988 0.032594 0.017125 0.041427 0.001655 -0.011254 0.009912 -0.014396 -0.051337 -0.024756 0.006100 0.018656 1.876423 1.845862 -0.419388 -0.333241 2.037655 0.403617 1.745753 -0.000002 34 H 7.645749 11.628484 25.552277 0.104535 1.082585 0.76049066E+01 0.74818159E+02 1.821471 1.671473 -1.317066 2.244256 0.993628 3.916763 11.520097 0.451915 1.377641 -0.685764 0.015248 0.035742 0.003340 0.039002 0.000142 -0.010387 0.008537 -0.010409 -0.022296 -0.017168 0.003270 0.013898 1.884934 1.770737 0.539597 -0.040966 2.447528 0.000802 1.436538 -0.000002 35 H 12.036347 9.928162 20.246532 0.166516 0.911552 0.64379258E+01 0.60894892E+02 1.651384 1.552510 -1.387304 2.230872 0.996158 3.639071 10.574877 0.461229 1.403959 -0.680944 0.008102 0.002119 -0.011395 0.014141 0.001758 0.001681 -0.001188 0.007077 -0.008573 -0.004348 -0.001260 0.005608 1.703608 1.702047 0.027819 -0.538916 1.309686 0.025217 2.099091 -0.000000 36 H 11.386523 10.780797 21.393561 0.173207 0.866334 0.62469869E+01 0.58105836E+02 1.554581 1.499886 -0.958171 2.444339 0.998994 3.285217 9.185121 0.487618 1.350445 -0.693981 -0.003720 0.012571 0.000984 0.013147 -0.001799 0.002371 -0.000132 0.000189 -0.014354 -0.005509 0.000941 0.004568 1.567953 1.296596 -0.061491 -0.076023 1.968208 0.336123 1.439056 -0.000002 37 H 12.056704 9.402069 21.722965 0.170510 0.862259 0.63046809E+01 0.58190432E+02 1.494606 1.464885 -0.765092 2.532902 0.999969 3.110396 8.383362 0.519927 1.276366 -0.710938 0.006489 -0.007168 0.006269 0.011523 0.001112 0.001474 -0.003437 -0.004567 -0.006654 -0.004764 -0.000284 0.005048 1.495532 1.483675 -0.156661 0.227680 1.374782 -0.214448 1.628138 0.000001 38 H 8.190528 7.660517 19.299498 0.101351 1.190668 0.83856817E+01 0.83014398E+02 1.835748 1.681253 -0.821427 2.479653 0.999306 3.485426 9.689481 0.489476 1.264036 -0.713556 -0.025154 -0.023615 -0.024036 0.042049 0.020101 -0.002129 0.011114 0.027426 0.020401 -0.030860 0.009060 0.021800 1.902868 1.776434 0.302762 0.435174 1.749104 0.489099 2.183066 0.000003 39 H 7.562548 8.041482 21.567086 0.095832 1.276157 0.90369004E+01 0.91083875E+02 1.913470 1.737315 -0.931524 2.423475 0.998316 3.594255 10.058507 0.485194 1.252475 -0.715713 -0.036850 -0.012049 0.011582 0.040463 0.018682 -0.001705 0.011507 0.028551 0.023322 -0.030613 0.009776 0.020837 1.979156 2.470030 0.281483 -0.582598 1.515279 -0.149358 1.952158 0.000005 40 H 7.226496 10.330566 15.870176 0.167310 0.977254 0.71176681E+01 0.68356154E+02 1.675697 1.593748 -1.173642 2.334691 0.998204 3.439764 9.751987 0.476577 1.338236 -0.696001 -0.008245 0.005698 -0.004678 0.011060 0.002597 -0.001876 0.001198 0.007667 -0.006495 -0.004751 -0.001227 0.005978 1.714089 1.970779 -0.340319 0.286430 1.568861 -0.160717 1.602626 -0.000001 41 H 7.768201 8.955136 16.390750 0.175988 0.830125 0.57992639E+01 0.52342000E+02 1.451602 1.399301 -0.719304 2.560774 0.999993 3.005659 7.972622 0.535979 1.266138 -0.713418 0.000142 -0.012623 -0.000721 0.012645 -0.001800 -0.002211 0.001104 -0.006403 -0.014841 -0.005902 -0.000488 0.006390 1.472825 1.248597 0.108982 -0.017517 1.944340 0.007594 1.225538 -0.000001 42 H 7.969187 10.251405 17.249552 0.173150 0.929960 0.68285288E+01 0.65358147E+02 1.668450 1.598273 -1.121184 2.370229 0.996993 3.474392 10.060614 0.456171 1.402834 -0.683055 0.003149 0.006103 0.010438 0.012495 0.001581 0.000935 0.002667 0.000878 0.001201 -0.002982 -0.000541 0.003523 1.698414 1.412289 -0.033756 -0.049794 1.553123 0.332954 2.129829 -0.000001 43 H 12.208451 9.926513 15.102549 0.108821 0.996056 0.67686860E+01 0.64292371E+02 1.697405 1.558256 -0.955984 2.422917 0.997981 3.562874 10.096540 0.479343 1.345254 -0.694014 0.041228 -0.004756 -0.006884 0.042068 -0.003941 -0.009095 -0.014359 0.027682 0.002902 -0.024699 0.006089 0.018610 1.774175 2.523153 -0.217112 0.028633 1.414551 0.003240 1.384821 -0.000001 44 H 11.068867 11.165060 13.455533 0.115287 1.036847 0.73297941E+01 0.70128419E+02 1.669821 1.569578 -0.762630 2.518193 0.999813 3.316285 9.049678 0.507924 1.260391 -0.714402 0.024422 0.014976 -0.032148 0.043061 -0.002369 -0.007275 -0.013597 0.030999 0.003476 -0.024369 0.005917 0.018452 1.694580 1.517364 0.132247 -0.278586 1.608155 -0.301091 1.958220 0.000000 45 H 0.040531 5.513264 27.887510 0.167951 0.918014 0.64367987E+01 0.60556276E+02 1.632610 1.533252 -1.223331 2.313101 0.997244 3.462974 9.861914 0.475366 1.369583 -0.688858 0.012527 -0.000689 -0.002634 0.012819 0.003099 -0.001640 -0.002664 -0.000878 0.003392 -0.003772 -0.001256 0.005028 1.681403 2.386791 0.110772 -0.050485 1.371998 -0.039495 1.285420 0.000000 46 H -1.277101 5.427505 27.043415 0.175398 0.970421 0.72194842E+01 0.69063133E+02 1.633352 1.580056 -0.984435 2.433662 0.999186 3.217374 8.884369 0.493737 1.296792 -0.706752 -0.004171 -0.003049 -0.012753 0.013760 0.002393 0.000996 0.000947 -0.007437 0.001059 -0.004695 0.000112 0.004584 1.641788 1.565900 0.002346 0.341094 1.372907 -0.075025 1.986557 0.000002 47 H -1.246646 6.276841 28.361027 0.170600 0.879587 0.63133386E+01 0.57827026E+02 1.470787 1.431044 -0.753422 2.538129 0.999981 2.997731 7.841810 0.549739 1.216404 -0.725307 -0.006172 0.008420 0.007402 0.012798 -0.002854 -0.003419 0.002081 -0.002329 0.006732 -0.004762 -0.001125 0.005887 1.480268 1.359114 -0.175798 -0.085120 1.768426 0.194706 1.313265 -0.000001 48 H 11.359497 2.371544 0.623513 0.097548 1.098177 0.78123416E+01 0.77045416E+02 1.815036 1.676831 -1.185296 2.303843 0.995353 3.821144 11.095380 0.460163 1.349673 -0.692263 -0.028611 -0.022419 0.014537 0.039148 0.001759 -0.000458 -0.015690 0.001299 -0.036291 -0.021322 0.006337 0.014985 1.879055 2.234890 0.447436 -0.338480 1.778127 -0.247762 1.624148 -0.000002 49 H 13.651461 1.725059 0.958799 0.109775 1.047969 0.74061170E+01 0.72455877E+02 1.796387 1.661618 -1.268466 2.277515 0.993621 3.821053 11.244830 0.447837 1.397986 -0.682554 0.010406 -0.037188 0.020853 0.043887 0.001106 -0.000292 -0.017446 0.003177 -0.045838 -0.025064 0.009050 0.016015 1.850662 1.617008 -0.277485 0.197003 2.188794 -0.510525 1.746185 -0.000002 50 H 10.366396 7.317484 15.029021 0.171477 0.877390 0.62458076E+01 0.58652818E+02 1.619398 1.538593 -1.186423 2.332726 0.997631 3.519994 10.203867 0.458897 1.421315 -0.678614 0.004003 0.012046 -0.000297 0.012698 -0.000653 0.002597 -0.005312 0.001815 0.002193 -0.005902 -0.000287 0.006189 1.663003 1.365148 0.173089 0.017684 2.269289 0.061025 1.354571 -0.000001 51 H 9.194932 6.337862 14.676089 0.173263 0.844908 0.60956388E+01 0.56268616E+02 1.523848 1.478643 -0.800553 2.522246 0.999633 3.207433 8.890764 0.493310 1.345051 -0.695699 -0.012845 0.000621 -0.003772 0.013401 -0.000140 0.002295 -0.002198 0.008249 -0.005974 -0.005009 -0.000854 0.005863 1.540407 1.945110 0.046275 0.207143 1.311043 -0.031752 1.365069 -0.000001 52 H 10.672760 5.950301 14.326098 0.173743 0.846273 0.60454266E+01 0.56194787E+02 1.573055 1.508029 -1.056615 2.398793 0.997864 3.409529 9.767691 0.467103 1.410665 -0.681287 0.009481 -0.006542 -0.005916 0.012950 -0.006609 -0.000327 -0.001557 0.000048 -0.013404 -0.005783 -0.003118 0.008900 1.606406 1.610055 -0.235151 -0.357546 1.490239 0.259611 1.718923 -0.000002 53 H 10.893675 5.523159 19.273028 0.108643 1.234737 0.88531125E+01 0.88179027E+02 1.831060 1.691539 -0.859361 2.467400 0.999078 3.396151 9.242539 0.507385 1.211990 -0.726488 0.007104 0.000488 0.046293 0.046837 0.006878 0.010780 -0.007246 -0.039579 0.061080 -0.033750 0.008862 0.024889 1.879128 1.509283 0.091571 0.258463 1.605730 0.283445 2.522372 0.000009 54 H 10.224120 3.435276 18.273054 0.108792 1.153903 0.79967665E+01 0.78391296E+02 1.815436 1.653644 -0.830959 2.484485 0.999231 3.438716 9.577046 0.487250 1.282333 -0.709534 0.000318 -0.037246 0.024815 0.044756 0.004604 0.009795 -0.008601 -0.036591 0.049148 -0.029656 0.006610 0.023046 1.899984 1.392758 0.127730 -0.027003 2.647672 -0.463992 1.659520 0.000004 55 H 4.627627 3.008134 29.313944 0.168991 0.969581 0.71414840E+01 0.69126455E+02 1.713656 1.632353 -1.219444 2.316933 0.997174 3.554444 10.351838 0.452250 1.399172 -0.683474 -0.003855 0.005712 -0.009882 0.012048 -0.000317 -0.004281 -0.001516 -0.000561 0.010759 -0.004700 -0.001375 0.006075 1.746080 1.599383 -0.071355 0.291474 1.515929 -0.179421 2.122929 -0.000001 56 H 5.548074 3.436925 1.097030 0.171354 0.846280 0.59797087E+01 0.55652180E+02 1.597154 1.517666 -1.116435 2.370808 0.996923 3.489518 10.133214 0.455617 1.444454 -0.674591 0.004604 0.008524 0.008452 0.012856 -0.000559 0.003035 0.005349 0.001472 0.009653 -0.006414 -0.000741 0.007155 1.643123 1.731039 0.377242 0.163991 1.762952 0.222491 1.435379 -0.000002 57 H 5.481095 1.932858 0.661748 0.175461 0.858853 0.61542029E+01 0.57308657E+02 1.578983 1.515205 -0.903777 2.477617 0.998764 3.315535 9.424578 0.470170 1.398951 -0.684530 0.005819 -0.014118 -0.002156 0.015422 -0.001053 -0.004050 0.002035 -0.007651 -0.004220 -0.006425 0.000603 0.005823 1.613842 1.628234 -0.365573 -0.088160 1.841152 0.110188 1.372140 -0.000002 58 H 2.575156 1.830608 4.358710 0.100464 1.140694 0.82794202E+01 0.82115571E+02 1.809174 1.689113 -0.988579 2.399732 0.997666 3.618902 10.237576 0.477894 1.292256 -0.706050 -0.012927 -0.011485 0.038722 0.042407 0.002370 -0.003951 -0.012334 0.028334 0.034513 -0.024210 0.006298 0.017912 1.849764 1.587834 0.032669 -0.159487 1.505239 -0.209574 2.456219 -0.000001 59 H 0.970154 2.506779 2.691107 0.110748 1.022234 0.70945892E+01 0.68594494E+02 1.762187 1.622487 -1.205089 2.308786 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0.59167085E+03 0.14717665E+05 9.530569 7.722589 0.375800 2.115616 0.999465 29.715841 82.150519 0.651434 0.377987 -1.112988 -0.021884 -0.100941 -0.054387 0.116730 -0.011119 -0.006529 0.016308 -0.075365 0.182450 -0.069832 0.003789 0.066042 10.818672 6.160495 2.503201 -1.651084 15.056975 -2.251028 11.238547 0.000000 541 N 9.928625 2.740964 13.293772 -0.371037 37.804013 0.57402185E+03 0.14188420E+05 9.202704 7.601621 0.382001 2.120559 0.999324 29.584763 81.857928 0.656425 0.377499 -1.111977 -0.021812 -0.038615 -0.114866 0.123130 0.011785 0.028981 -0.001095 0.107067 0.047070 -0.062911 -0.001134 0.064045 10.156567 12.714999 -0.654108 -1.347108 5.588397 1.536791 12.166304 -0.000003 542 N 11.382494 2.137359 11.737930 -0.376384 38.693976 0.59439254E+03 0.14832333E+05 9.415027 7.783976 0.240252 2.077804 0.997988 29.766706 82.968503 0.642109 0.382262 -1.107619 -0.120468 -0.000280 0.002429 0.120493 -0.018660 0.053192 0.035119 0.043881 0.046854 -0.072673 0.002956 0.069717 10.448455 13.118996 -1.871907 -1.371401 6.657645 2.049836 11.568723 -0.000003 543 N 5.403476 15.794354 23.499389 -0.377259 39.379630 0.59928332E+03 0.14965354E+05 9.504541 7.801746 0.291619 2.092218 0.998393 29.803614 82.745700 0.643974 0.380875 -1.110084 -0.011746 0.075271 -0.086491 0.115258 -0.026456 -0.014893 -0.014334 -0.104521 -0.040919 -0.058906 -0.007903 0.066809 10.640331 6.004462 -1.381357 -1.649668 10.153748 0.546433 15.762784 -0.000001 544 N 5.843391 15.553571 21.325916 -0.383121 40.571756 0.61875903E+03 0.15601109E+05 9.763783 7.980224 0.115763 2.036217 0.997266 30.126648 84.493952 0.629408 0.385958 -1.104612 -0.051382 0.094396 0.061665 0.123908 -0.010971 0.021024 -0.016253 -0.120149 -0.002276 -0.066673 0.000141 0.066532 10.990624 6.006591 -1.036216 -1.221107 10.541768 -0.065218 16.423514 -0.000000 545 N 1.359476 0.694312 17.423076 -0.373063 39.087327 0.57789833E+03 0.14298606E+05 9.440211 7.639354 0.358211 2.113470 0.999132 29.567930 81.671626 0.653688 0.378698 -1.111848 -0.059258 0.071774 -0.072190 0.117789 0.015388 0.039557 -0.018655 0.067706 -0.079535 -0.058234 -0.006650 0.064884 10.691324 10.478876 1.111098 1.993618 12.921410 -4.319537 8.673685 -0.000001 546 N 1.830753 2.716226 16.614274 -0.362815 38.302345 0.55992611E+03 0.13771875E+05 9.351172 7.555416 0.299608 2.096314 0.998861 29.527813 81.840630 0.651368 0.382312 -1.107042 -0.093559 -0.071475 -0.020598 0.119525 -0.001775 0.039787 -0.019019 0.049117 -0.042870 -0.046092 -0.010282 0.056374 10.527382 10.627847 1.806937 2.089649 13.306059 -3.179538 7.648240 0.000001 547 N 8.777138 1.291321 16.540746 -0.382603 39.635000 0.59636514E+03 0.14893830E+05 9.575662 7.804489 0.238126 2.075072 0.998416 29.888858 83.342248 0.640330 0.383008 -1.107083 -0.077710 -0.041395 0.085480 0.122716 -0.010396 -0.018670 -0.017006 0.073822 -0.171896 -0.065955 -0.003189 0.069145 10.821837 11.080370 -0.878056 -0.668246 12.246632 -5.006345 9.138510 -0.000002 548 N 5.186151 16.188512 18.055413 -0.385562 40.643547 0.60339877E+03 0.15123646E+05 9.764478 7.871413 0.186355 2.060959 0.997516 29.937469 83.807058 0.634632 0.385063 -1.104878 -0.099062 0.055247 -0.020750 0.115308 -0.004753 -0.040166 -0.028979 0.101047 -0.030137 -0.066987 -0.008203 0.075190 11.133278 11.121676 -1.052222 -0.265558 10.724636 -5.405452 11.553523 -0.000001 549 N 4.458218 13.142446 19.593608 -0.443591 41.763423 0.62109770E+03 0.15658058E+05 9.858452 7.999704 0.181833 2.058338 0.997675 30.185559 84.357821 0.628795 0.386384 -1.105492 -0.073343 -0.000569 0.056536 0.092606 -0.028209 -0.073638 0.071037 0.002444 -0.061324 -0.097464 -0.018014 0.115478 10.947736 11.330807 4.347286 -2.231129 13.609951 0.460290 7.902451 -0.000003 550 N 3.173335 11.371209 19.917129 -0.428068 40.781882 0.58855681E+03 0.14614369E+05 9.667729 7.762287 0.304016 2.107553 0.997270 29.465354 81.267397 0.642528 0.383904 -1.109170 -0.013625 0.073034 0.032550 0.081112 -0.033249 -0.069596 0.055089 -0.024261 -0.028405 -0.081589 -0.024057 0.105646 10.739020 10.785278 4.363913 -2.291391 14.015725 -0.073653 7.416056 -0.000002 551 N 8.067692 14.102278 18.778923 -0.366534 37.768176 0.55850439E+03 0.13720476E+05 9.230816 7.513162 0.294392 2.092303 0.998960 29.543641 81.685631 0.657829 0.379010 -1.110069 0.074685 -0.055303 -0.072011 0.117567 -0.003540 0.018035 0.059637 -0.020450 -0.049611 -0.065525 0.001396 0.064129 10.314989 14.550603 0.170270 -1.456230 8.182043 2.879534 8.212321 -0.000003 552 N 10.258843 14.338114 18.475990 -0.355035 36.401413 0.54301590E+03 0.13214875E+05 8.932737 7.362271 0.500479 2.163859 0.999670 28.965888 79.091532 0.672378 0.374319 -1.116196 -0.075461 -0.072499 -0.047758 0.115028 0.011427 -0.023422 0.045614 -0.041123 0.024660 -0.054650 -0.004192 0.058842 9.873311 13.654630 1.618525 -0.837913 8.276383 2.590675 7.688920 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000080 The total net atomic charge of the unit cell is -0.000009 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= 68444 The rms potential error without charges in kcal/mol is= 2.07611 The rms potential error with partial charges in kcal/mol is= 0.75462 The RRMSE value at monopole order= 0.36348 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.75803 The RRMSE value at monopole order with cloud penetration is= 0.36512 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.71615 The RRMSE value at dipole order= 0.34495 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.72543 The RRMSE value at dipole order with cloud penetration= 0.34942 ****************************************************** 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.