160 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.109900 0.000000 0.000000 }, { 0.000000 13.890900 0.000000 }, { 0.000000 0.000000 22.485000 }] Zn 7.022679 1.956255 14.682480 0.934414 Zn 9.619618 0.260315 12.622854 0.959380 Zn 9.642171 11.934645 3.439980 0.934414 Zn 7.045232 13.630585 1.380354 0.959373 Zn 4.087221 8.901705 19.045020 0.934415 Zn 1.490282 7.205765 21.104646 0.959362 Zn 1.467729 4.989195 7.802520 0.934414 Zn 4.064668 6.685135 9.862146 0.959386 H 1.532055 7.212155 12.809705 0.138451 H 10.115564 5.222978 15.298794 0.140113 H 10.774381 3.860281 11.528059 0.126041 H 10.081123 7.403850 16.137484 0.094182 H 0.113321 6.552338 16.883986 0.094430 H 1.373184 8.563740 17.169546 0.109463 H -0.017776 8.606802 17.958770 0.087430 H 10.309987 11.862829 15.319030 0.124621 H 6.480405 11.839214 16.647894 0.137711 H 8.974577 8.765158 17.569779 0.129648 H 4.022895 6.678745 1.567204 0.138450 H 6.549286 8.667922 4.056294 0.140113 H 5.890469 10.030619 0.285559 0.126041 H 6.583727 6.487050 4.894984 0.094182 H 5.441629 7.338562 5.641487 0.094430 H 4.181766 5.327160 5.927046 0.109463 H 5.572726 5.284098 6.716269 0.087429 H 6.354863 2.028071 4.076530 0.124621 H 10.184445 2.051686 5.405394 0.137711 H 7.690273 5.125742 6.327279 0.129648 H 9.577845 0.266705 20.917796 0.138451 H 0.994336 12.168428 18.428706 0.140113 H 0.335519 10.805731 22.199440 0.126041 H 1.028777 0.458400 17.590015 0.094182 H 10.996579 13.497788 16.843514 0.094430 H 9.736716 1.618290 16.557954 0.109463 H 0.017776 1.661352 15.768731 0.087429 H 0.799913 4.917379 18.408469 0.124621 H 4.629495 4.893764 17.079606 0.137711 H 2.135323 1.819708 16.157721 0.129648 H 7.087005 13.624195 9.675296 0.138451 H 4.560614 1.722472 7.186206 0.140114 H 5.219431 3.085169 10.956940 0.126041 H 4.526173 13.432500 6.347516 0.094182 H 5.668271 0.393112 5.601013 0.094430 H 6.928134 12.272610 5.315454 0.109463 H 5.537174 12.229548 4.526231 0.087429 H 4.755037 8.973521 7.165969 0.124621 H 0.925455 8.997136 5.837106 0.137710 H 3.419627 12.071192 4.915221 0.129648 C 1.260974 5.795700 10.588411 0.632974 C 0.655484 5.591087 11.944707 -0.009327 C 0.931010 6.492746 12.963502 -0.211611 C 0.332186 6.346752 14.207147 0.271945 C 10.544406 5.307018 14.454482 -0.243576 C 10.293322 4.389385 13.424220 -0.005113 C 10.921032 4.514543 12.200586 -0.144120 C 9.358980 3.225745 13.647720 0.616193 C 11.051018 7.356621 16.332654 -0.043402 C 0.389957 8.594578 17.056896 -0.029013 C 9.851148 10.233148 16.466665 0.270284 C 9.615618 11.451519 15.821121 -0.240375 C 8.379087 12.060079 15.908587 -0.016026 C 7.333645 11.426654 16.588534 -0.134214 C 7.556954 10.177168 17.178540 0.021618 C 8.819039 9.597223 17.137617 -0.248300 C 6.461518 9.429143 17.890865 0.558353 C 8.235769 13.419998 15.290025 0.612880 C 4.293976 8.095200 21.830911 0.632975 C 4.899466 8.299813 0.702207 -0.009328 C 4.623940 7.398154 1.721002 -0.211611 C 5.222764 7.544148 2.964647 0.271945 C 6.120444 8.583882 3.211982 -0.243576 C 6.371528 9.501515 2.181720 -0.005113 C 5.743818 9.376357 0.958086 -0.144120 C 7.305870 10.665155 2.405220 0.616193 C 5.613832 6.534279 5.090154 -0.043403 C 5.164993 5.296322 5.814396 -0.029014 C 6.813702 3.657752 5.224165 0.270285 C 7.049232 2.439381 4.578621 -0.240376 C 8.285763 1.830821 4.666087 -0.016026 C 9.331205 2.464246 5.346034 -0.134214 C 9.107896 3.713732 5.936040 0.021618 C 7.845811 4.293677 5.895117 -0.248300 C 10.203332 4.461757 6.648365 0.558351 C 8.429081 0.470902 4.047525 0.612880 C 9.848926 12.741150 0.654089 0.632974 C 10.454416 12.536537 21.782793 -0.009327 C 10.178890 13.438196 20.763998 -0.211611 C 10.777714 13.292202 19.520353 0.271945 C 0.565494 12.252468 19.273018 -0.243576 C 0.816578 11.334835 20.303280 -0.005113 C 0.188868 11.459992 21.526914 -0.144120 C 1.750920 10.171195 20.079780 0.616193 C 0.058882 0.411171 17.394846 -0.043403 C 10.719943 1.649128 16.670604 -0.029013 C 1.258752 3.287698 17.260835 0.270284 C 1.494282 4.506069 17.906379 -0.240376 C 2.730813 5.114629 17.818913 -0.016026 C 3.776255 4.481204 17.138966 -0.134215 C 3.552946 3.231718 16.548960 0.021618 C 2.290861 2.651773 16.589883 -0.248301 C 4.648382 2.483693 15.836635 0.558351 C 2.874131 6.474548 18.437475 0.612880 C 6.815924 1.149750 11.896589 0.632974 C 6.210434 1.354363 10.540293 -0.009328 C 6.485960 0.452704 9.521498 -0.211611 C 5.887136 0.598698 8.277853 0.271945 C 4.989456 1.638432 8.030518 -0.243575 C 4.738372 2.556065 9.060780 -0.005113 C 5.366082 2.430907 10.284414 -0.144120 C 3.804030 3.719705 8.837280 0.616193 C 5.496068 13.479729 6.152346 -0.043403 C 5.944907 12.241772 5.428104 -0.029014 C 4.296198 10.603202 6.018335 0.270284 C 4.060668 9.384831 6.663879 -0.240375 C 2.824137 8.776271 6.576413 -0.016026 C 1.778695 9.409696 5.896466 -0.134214 C 2.002004 10.659182 5.306460 0.021618 C 3.264089 11.239127 5.347383 -0.248300 C 0.906568 11.407207 4.594135 0.558349 C 2.680819 7.416352 7.194975 0.612880 O 2.051999 6.752366 10.432141 -0.589016 O 0.877682 4.993223 9.674621 -0.518358 O 8.565733 3.247276 14.635037 -0.507127 O 9.436194 2.307140 12.788119 -0.599123 O 0.689925 7.302446 15.124086 -0.195508 O 0.036218 9.793779 16.368181 -0.191674 O 5.303089 9.983668 17.937634 -0.540310 O 6.723711 8.331206 18.412067 -0.493717 O 7.165886 0.179609 15.528141 -0.493779 O 9.191220 -0.021948 14.627617 -0.606447 O 3.502951 7.138534 21.674641 -0.589008 O 4.677268 8.897677 20.917121 -0.518358 O 8.099117 10.643624 3.392537 -0.507127 O 7.228656 11.583760 1.545619 -0.599121 O 4.865025 6.588454 3.881586 -0.195508 O 5.518732 4.097121 5.125681 -0.191674 O 0.251861 3.907232 6.695134 -0.540308 O 9.941139 5.559694 7.169567 -0.493714 O 9.498964 13.711291 4.285641 -0.493779 O 7.473630 0.021948 3.385117 -0.606445 O 9.057901 13.697816 0.810359 -0.589012 O 10.232218 11.938673 1.567879 -0.518358 O 2.544167 10.192726 19.092463 -0.507126 O 1.673706 9.252590 20.939381 -0.599117 O 10.419975 0.356996 18.603414 -0.195508 O -0.036218 2.848329 17.359319 -0.191674 O 5.806811 3.038218 15.789866 -0.540308 O 4.386189 1.385756 15.315433 -0.493710 O 3.944014 7.125059 18.199359 -0.493778 O 1.918680 6.923502 19.099883 -0.606442 O 7.606949 0.193084 12.052859 -0.589013 O 6.432632 1.952227 12.810379 -0.518358 O 3.010783 3.698174 7.849963 -0.507127 O 3.881244 4.638310 9.696881 -0.599125 O 6.244875 13.533904 7.360914 -0.195508 O 5.591168 11.042571 6.116819 -0.191674 O 10.858039 10.852682 4.547366 -0.540308 O 1.168761 12.505144 4.072933 -0.493709 O 1.610936 6.765841 6.956859 -0.493779 O 3.636270 6.967398 7.857383 -0.606450 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn 7.022679 1.956255 14.682480 0.934414 90.190976 0.18067270E+04 0.57055160E+05 16.813525 14.166489 0.057551 1.896857 0.997924 45.205353 123.389045 0.465630 0.416546 -1.131106 -0.023697 0.027932 0.011136 0.038286 0.015525 0.035349 -0.009270 -0.036699 0.008755 -0.050397 0.021361 0.029036 20.192588 23.827122 -2.146732 -2.764897 16.814491 -1.845334 19.936150 0.001552 2 Zn 9.619618 0.260315 12.622854 0.959380 83.942219 0.19449960E+04 0.62995054E+05 16.500951 15.160152 0.051768 1.866123 0.999963 47.079650 133.089201 0.426775 0.443118 -1.106140 -0.001415 0.012884 -0.007622 0.015036 0.074343 0.055055 -0.034070 -0.045694 0.062119 -0.118147 0.049411 0.068736 17.580569 15.945141 -0.586832 1.110908 17.544041 -2.126015 19.252526 0.185239 3 Zn 9.642171 11.934645 3.439980 0.934414 90.190770 0.18067224E+04 0.57054978E+05 16.813498 14.166469 0.057552 1.896858 0.997924 45.205302 123.388844 0.465630 0.416546 -1.131106 0.023697 -0.027932 0.011136 0.038285 0.015526 -0.035349 0.009270 -0.036698 0.008753 -0.050397 0.021361 0.029036 20.192549 23.827088 -2.146732 2.764896 16.814459 1.845330 19.936100 0.001553 4 Zn 7.045232 13.630585 1.380354 0.959373 83.945848 0.19451042E+04 0.62999471E+05 16.501449 15.160596 0.051748 1.866109 0.999963 47.080587 133.093063 0.426767 0.443120 -1.106139 0.001432 -0.012895 -0.007611 0.015042 0.074356 -0.055068 0.034079 -0.045705 0.062130 -0.118171 0.049423 0.068748 17.581109 15.945627 -0.586855 -1.110946 17.544592 2.126100 19.253108 0.185251 5 Zn 4.087221 8.901705 19.045020 0.934415 90.190810 0.18067237E+04 0.57055029E+05 16.813503 14.166474 0.057552 1.896858 0.997924 45.205315 123.388891 0.465630 0.416546 -1.131106 0.023697 0.027932 -0.011136 0.038285 -0.015524 0.035349 0.009270 -0.036699 0.008756 -0.050396 0.021360 0.029036 20.192556 23.827128 2.146760 -2.764933 16.814451 1.845299 19.936087 0.001553 6 Zn 1.490282 7.205765 21.104646 0.959362 83.952211 0.19452935E+04 0.63007197E+05 16.502316 15.161367 0.051715 1.866085 0.999963 47.082252 133.099870 0.426755 0.443122 -1.106137 0.001463 0.012915 0.007591 0.015052 -0.074380 0.055091 0.034095 -0.045726 0.062153 -0.118216 0.049446 0.068769 17.582052 15.946469 0.586896 1.111012 17.545526 2.126246 19.254163 0.185257 7 Zn 1.467729 4.989195 7.802520 0.934414 90.191041 0.18067281E+04 0.57055205E+05 16.813534 14.166494 0.057550 1.896857 0.997924 45.205366 123.389104 0.465629 0.416546 -1.131106 -0.023697 -0.027933 -0.011136 0.038286 -0.015525 -0.035349 -0.009271 -0.036700 0.008756 -0.050397 0.021361 0.029036 20.192601 23.827121 2.146719 2.764879 16.814505 -1.845354 19.936176 0.001553 8 Zn 4.064668 6.685135 9.862146 0.959386 83.937752 0.19448631E+04 0.62989632E+05 16.500342 15.159610 0.051793 1.866140 0.999963 47.078484 133.084427 0.426784 0.443117 -1.106142 -0.001392 -0.012869 0.007636 0.015029 -0.074326 -0.055039 -0.034059 -0.045679 0.062104 -0.118115 0.049395 0.068720 17.579906 15.944549 0.586804 -1.110861 17.543382 -2.125912 19.251787 0.185237 9 H 1.532055 7.212155 12.809705 0.138451 1.316147 0.10250304E+02 0.10588974E+03 1.916779 1.822907 -1.224216 2.309772 0.995675 3.464026 9.596337 0.487714 1.215691 -0.726038 0.021908 0.029900 -0.004460 0.037335 0.011652 0.003711 0.000259 -0.011744 -0.020914 -0.011608 -0.005127 0.016734 1.931262 1.872768 0.441289 -0.225706 2.049665 -0.055230 1.871354 0.000200 10 H 10.115564 5.222978 15.298794 0.140113 1.163620 0.89837763E+01 0.90807471E+02 1.825451 1.750518 -1.371848 2.241196 0.993784 3.600675 10.234637 0.473738 1.279103 -0.708882 -0.019998 -0.006898 0.032908 0.039121 0.003592 -0.012006 0.001944 0.004669 0.034849 -0.013327 -0.004925 0.018252 1.855514 1.615957 0.125398 -0.225842 1.737086 0.072336 2.213499 -0.000008 11 H 10.774381 3.860281 11.528059 0.126041 1.194827 0.91505207E+01 0.92344138E+02 1.810298 1.730012 -1.334612 2.244347 0.995329 3.575219 9.950289 0.494833 1.226545 -0.720817 -0.006814 -0.027585 -0.030591 0.041751 0.002819 0.002887 0.014660 -0.002404 0.009624 -0.013372 -0.003622 0.016994 1.832466 1.553958 0.229182 -0.023165 1.857629 0.311572 2.085810 0.000127 12 H 10.081123 7.403850 16.137484 0.094182 1.219308 0.97596672E+01 0.99886167E+02 1.838905 1.783861 -0.997461 2.393501 0.997063 3.625472 10.093511 0.489460 1.222695 -0.722865 -0.038373 0.005238 -0.008491 0.039648 0.002338 0.000796 -0.003891 0.019704 0.016090 -0.013632 0.006106 0.007526 1.875323 2.268861 -0.256952 0.108923 1.788005 0.192771 1.569105 -0.000045 13 H 0.113321 6.552338 16.883986 0.094430 1.204363 0.92885694E+01 0.94941065E+02 1.895563 1.794161 -1.165860 2.317236 0.994380 3.810817 10.992930 0.461100 1.299587 -0.704091 0.007325 -0.028596 0.021343 0.036427 0.000136 -0.007673 -0.003783 -0.002174 0.005873 -0.008585 -0.000397 0.008982 1.970273 1.603028 -0.352307 0.281508 2.443322 -0.367546 1.864468 -0.000071 14 H 1.373184 8.563740 17.169546 0.109463 1.333598 0.10238014E+02 0.10736761E+03 2.051016 1.902150 -1.210807 2.305062 0.993001 3.810819 11.184141 0.440700 1.325272 -0.699710 0.043959 -0.004046 0.000072 0.044145 0.001584 -0.003007 -0.007387 0.010809 -0.041848 -0.017070 0.003767 0.013303 2.174357 2.927616 -0.200637 0.423885 1.814810 0.079003 1.780646 -0.000036 15 H -0.017776 8.606802 17.958770 0.087430 1.241971 0.10196210E+02 0.10652512E+03 1.928970 1.876683 -1.118526 2.335871 0.994277 3.855045 11.191069 0.452604 1.295312 -0.705669 -0.015863 0.001709 0.034929 0.038400 0.000306 -0.007415 -0.000503 -0.012063 0.019022 -0.012173 0.002810 0.009363 1.983843 1.863968 -0.201662 -0.120475 1.735975 0.218339 2.351586 -0.000005 16 H 10.309987 11.862829 15.319030 0.124621 1.435944 0.11498735E+02 0.12312572E+03 2.076253 1.962347 -1.394229 2.213799 0.993922 3.794765 10.955615 0.455485 1.255836 -0.715038 0.028566 0.011969 -0.018931 0.036300 0.003977 -0.011382 -0.000736 0.019389 -0.024383 -0.013086 -0.006146 0.019232 2.126308 2.142973 0.256698 -0.254704 2.280460 -0.332849 1.955491 0.000709 17 H 6.480405 11.839214 16.647894 0.137711 1.213159 0.91252933E+01 0.91810238E+02 1.822476 1.724853 -1.210728 2.317450 0.995855 3.439417 9.484798 0.497936 1.222611 -0.723092 -0.039950 0.019902 0.002315 0.044693 -0.011591 -0.000283 -0.001008 0.014761 -0.023906 -0.010219 -0.007509 0.017728 1.854719 2.295437 -0.274435 -0.102964 1.793542 -0.128961 1.475180 0.000118 18 H 8.974577 8.765158 17.569779 0.129648 1.191829 0.91082984E+01 0.92267167E+02 1.838811 1.746893 -1.396611 2.213916 0.994615 3.694693 10.470147 0.481249 1.256396 -0.712961 0.001561 -0.033195 0.018061 0.037822 -0.008526 0.002508 -0.008517 -0.016563 -0.019690 -0.010243 -0.008058 0.018301 1.888157 1.892350 -0.295455 -0.036434 2.212582 -0.252666 1.559538 0.000652 19 H 4.022895 6.678745 1.567204 0.138450 1.316170 0.10250546E+02 0.10589304E+03 1.916818 1.822941 -1.224217 2.309772 0.995675 3.464058 9.596519 0.487704 1.215708 -0.726034 -0.021908 -0.029900 -0.004460 0.037335 0.011652 -0.003711 -0.000259 -0.011744 -0.020913 -0.011608 -0.005126 0.016734 1.931302 1.872805 0.441303 0.225715 2.049707 0.055232 1.871393 0.000199 20 H 6.549286 8.667922 4.056294 0.140113 1.163620 0.89837764E+01 0.90807473E+02 1.825452 1.750518 -1.371847 2.241197 0.993784 3.600675 10.234637 0.473738 1.279103 -0.708882 0.019998 0.006898 0.032908 0.039121 0.003592 0.012006 -0.001944 0.004669 0.034849 -0.013327 -0.004925 0.018252 1.855514 1.615957 0.125398 0.225843 1.737086 -0.072335 2.213499 -0.000008 21 H 5.890469 10.030619 0.285559 0.126041 1.194828 0.91505374E+01 0.92344377E+02 1.810301 1.730015 -1.334613 2.244347 0.995329 3.575225 9.950319 0.494832 1.226548 -0.720817 0.006814 0.027585 -0.030591 0.041751 0.002819 -0.002887 -0.014660 -0.002404 0.009624 -0.013372 -0.003622 0.016994 1.832469 1.553961 0.229183 0.023165 1.857633 -0.311573 2.085814 0.000127 22 H 6.583727 6.487050 4.894984 0.094182 1.219308 0.97596704E+01 0.99886202E+02 1.838904 1.783861 -0.997461 2.393501 0.997063 3.625473 10.093512 0.489461 1.222695 -0.722865 0.038373 -0.005238 -0.008491 0.039648 0.002338 -0.000796 0.003891 0.019704 0.016090 -0.013632 0.006106 0.007526 1.875323 2.268860 -0.256952 -0.108923 1.788005 -0.192771 1.569105 -0.000045 23 H 5.441629 7.338562 5.641487 0.094430 1.204366 0.92885938E+01 0.94941319E+02 1.895561 1.794160 -1.165861 2.317236 0.994380 3.810813 10.992897 0.461102 1.299582 -0.704092 -0.007325 0.028596 0.021343 0.036427 0.000136 0.007673 0.003783 -0.002174 0.005873 -0.008585 -0.000397 0.008982 1.970270 1.603027 -0.352306 -0.281507 2.443318 0.367546 1.864466 -0.000071 24 H 4.181766 5.327160 5.927046 0.109463 1.333598 0.10238016E+02 0.10736764E+03 2.051017 1.902150 -1.210807 2.305062 0.993001 3.810820 11.184145 0.440700 1.325272 -0.699710 -0.043959 0.004046 0.000072 0.044145 0.001584 0.003007 0.007387 0.010809 -0.041848 -0.017070 0.003767 0.013303 2.174358 2.927617 -0.200637 -0.423884 1.814810 -0.079004 1.780646 -0.000036 25 H 5.572726 5.284098 6.716269 0.087429 1.241978 0.10196278E+02 0.10652597E+03 1.928975 1.876688 -1.118527 2.335871 0.994277 3.855043 11.191055 0.452604 1.295310 -0.705670 0.015863 -0.001709 0.034929 0.038400 0.000306 0.007415 0.000503 -0.012063 0.019022 -0.012173 0.002810 0.009363 1.983849 1.863973 -0.201663 0.120476 1.735979 -0.218340 2.351593 -0.000005 26 H 6.354863 2.028071 4.076530 0.124621 1.435954 0.11498849E+02 0.12312732E+03 2.076269 1.962361 -1.394231 2.213798 0.993922 3.794784 10.955711 0.455482 1.255842 -0.715036 -0.028566 -0.011969 -0.018931 0.036300 0.003977 0.011382 0.000736 0.019389 -0.024384 -0.013086 -0.006146 0.019232 2.126325 2.142989 0.256701 0.254706 2.280479 0.332853 1.955505 0.000709 27 H 10.184445 2.051686 5.405394 0.137711 1.213158 0.91252806E+01 0.91810076E+02 1.822474 1.724851 -1.210726 2.317451 0.995855 3.439415 9.484790 0.497936 1.222611 -0.723092 0.039950 -0.019902 0.002315 0.044693 -0.011591 0.000283 0.001008 0.014761 -0.023906 -0.010219 -0.007509 0.017728 1.854718 2.295435 -0.274434 0.102963 1.793540 0.128961 1.475179 0.000118 28 H 7.690273 5.125742 6.327279 0.129648 1.191828 0.91082786E+01 0.92266882E+02 1.838807 1.746889 -1.396609 2.213917 0.994615 3.694684 10.470104 0.481250 1.256394 -0.712962 -0.001562 0.033195 0.018061 0.037822 -0.008525 -0.002508 0.008517 -0.016563 -0.019690 -0.010243 -0.008058 0.018301 1.888152 1.892345 -0.295454 0.036434 2.212576 0.252665 1.559535 0.000652 29 H 9.577845 0.266705 20.917796 0.138451 1.316158 0.10250417E+02 0.10589129E+03 1.916797 1.822923 -1.224215 2.309772 0.995675 3.464041 9.596424 0.487709 1.215700 -0.726036 -0.021908 0.029900 0.004460 0.037335 -0.011652 0.003711 -0.000259 -0.011744 -0.020913 -0.011608 -0.005127 0.016734 1.931281 1.872786 -0.441296 -0.225710 2.049685 0.055231 1.871373 0.000200 30 H 0.994336 12.168428 18.428706 0.140113 1.163620 0.89837786E+01 0.90807505E+02 1.825452 1.750519 -1.371848 2.241196 0.993784 3.600675 10.234639 0.473737 1.279103 -0.708882 0.019998 -0.006898 -0.032908 0.039121 -0.003592 -0.012006 -0.001944 0.004669 0.034849 -0.013327 -0.004925 0.018252 1.855515 1.615957 -0.125398 -0.225843 1.737087 -0.072336 2.213500 -0.000008 31 H 0.335519 10.805731 22.199440 0.126041 1.194828 0.91505372E+01 0.92344429E+02 1.810305 1.730018 -1.334612 2.244347 0.995329 3.575232 9.950361 0.494830 1.226553 -0.720816 0.006814 -0.027584 0.030591 0.041751 -0.002819 0.002887 -0.014660 -0.002404 0.009624 -0.013372 -0.003622 0.016994 1.832473 1.553964 -0.229184 -0.023165 1.857637 -0.311574 2.085819 0.000126 32 H 1.028777 0.458400 17.590015 0.094182 1.219308 0.97596656E+01 0.99886150E+02 1.838905 1.783861 -0.997461 2.393501 0.997063 3.625472 10.093512 0.489460 1.222696 -0.722865 0.038373 0.005238 0.008491 0.039648 -0.002338 0.000796 0.003891 0.019704 0.016090 -0.013632 0.006106 0.007526 1.875324 2.268861 0.256952 0.108922 1.788005 -0.192771 1.569104 -0.000046 33 H 10.996579 13.497788 16.843514 0.094430 1.204365 0.92885839E+01 0.94941210E+02 1.895561 1.794160 -1.165861 2.317236 0.994380 3.810814 10.992906 0.461102 1.299583 -0.704092 -0.007325 -0.028596 -0.021343 0.036427 -0.000136 -0.007673 0.003783 -0.002174 0.005873 -0.008585 -0.000397 0.008982 1.970271 1.603027 0.352306 0.281507 2.443319 0.367545 1.864466 -0.000072 34 H 9.736716 1.618290 16.557954 0.109463 1.333598 0.10238017E+02 0.10736766E+03 2.051017 1.902151 -1.210807 2.305062 0.993001 3.810819 11.184143 0.440700 1.325273 -0.699710 -0.043959 -0.004046 -0.000072 0.044145 -0.001584 -0.003007 0.007387 0.010809 -0.041848 -0.017070 0.003767 0.013303 2.174359 2.927618 0.200637 0.423885 1.814811 -0.079003 1.780647 -0.000036 35 H 0.017776 1.661352 15.768731 0.087429 1.241976 0.10196257E+02 0.10652571E+03 1.928973 1.876686 -1.118527 2.335871 0.994277 3.855044 11.191060 0.452604 1.295310 -0.705670 0.015863 0.001709 -0.034929 0.038400 -0.000306 -0.007415 0.000503 -0.012063 0.019022 -0.012173 0.002810 0.009363 1.983847 1.863972 0.201663 -0.120476 1.735978 -0.218339 2.351591 -0.000005 36 H 0.799913 4.917379 18.408469 0.124621 1.435972 0.11499035E+02 0.12312998E+03 2.076297 1.962386 -1.394235 2.213796 0.993922 3.794814 10.955873 0.455475 1.255853 -0.715034 -0.028566 0.011969 0.018931 0.036299 -0.003977 -0.011382 0.000735 0.019389 -0.024385 -0.013086 -0.006146 0.019232 2.126354 2.143019 -0.256706 -0.254711 2.280514 0.332861 1.955530 0.000709 37 H 4.629495 4.893764 17.079606 0.137711 1.213157 0.91252677E+01 0.91809894E+02 1.822471 1.724849 -1.210727 2.317450 0.995855 3.439413 9.484775 0.497937 1.222609 -0.723093 0.039951 0.019902 -0.002316 0.044693 0.011591 -0.000283 0.001008 0.014761 -0.023906 -0.010220 -0.007509 0.017728 1.854715 2.295431 0.274434 -0.102963 1.793537 0.128960 1.475176 0.000118 38 H 2.135323 1.819708 16.157721 0.129648 1.191827 0.91082690E+01 0.92266782E+02 1.838808 1.746890 -1.396607 2.213919 0.994615 3.694684 10.470112 0.481249 1.256396 -0.712962 -0.001561 -0.033195 -0.018061 0.037822 0.008525 0.002508 0.008517 -0.016562 -0.019690 -0.010243 -0.008058 0.018301 1.888153 1.892346 0.295454 -0.036434 2.212578 0.252665 1.559536 0.000651 39 H 7.087005 13.624195 9.675296 0.138451 1.316153 0.10250364E+02 0.10589056E+03 1.916789 1.822915 -1.224215 2.309772 0.995675 3.464034 9.596384 0.487712 1.215696 -0.726037 0.021908 -0.029900 0.004460 0.037335 -0.011652 -0.003711 0.000259 -0.011744 -0.020914 -0.011608 -0.005127 0.016734 1.931272 1.872777 -0.441292 0.225709 2.049675 -0.055231 1.871364 0.000200 40 H 4.560614 1.722472 7.186206 0.140114 1.163620 0.89837721E+01 0.90807422E+02 1.825451 1.750518 -1.371847 2.241197 0.993784 3.600674 10.234635 0.473738 1.279103 -0.708882 -0.019998 0.006898 -0.032908 0.039121 -0.003592 0.012006 0.001944 0.004669 0.034849 -0.013327 -0.004925 0.018252 1.855514 1.615957 -0.125398 0.225843 1.737086 0.072335 2.213499 -0.000008 41 H 5.219431 3.085169 10.956940 0.126041 1.194826 0.91505132E+01 0.92344000E+02 1.810294 1.730008 -1.334613 2.244347 0.995329 3.575215 9.950259 0.494835 1.226541 -0.720818 -0.006814 0.027585 0.030591 0.041751 -0.002819 -0.002887 0.014660 -0.002404 0.009624 -0.013372 -0.003622 0.016994 1.832461 1.553955 -0.229182 0.023165 1.857625 0.311571 2.085804 0.000127 42 H 4.526173 13.432500 6.347516 0.094182 1.219307 0.97596626E+01 0.99886099E+02 1.838903 1.783860 -0.997462 2.393501 0.997063 3.625471 10.093504 0.489461 1.222695 -0.722865 -0.038373 -0.005238 0.008491 0.039648 -0.002338 -0.000796 -0.003891 0.019704 0.016090 -0.013632 0.006106 0.007526 1.875322 2.268859 0.256951 -0.108923 1.788004 0.192771 1.569104 -0.000045 43 H 5.668271 0.393112 5.601013 0.094430 1.204364 0.92885771E+01 0.94941139E+02 1.895562 1.794161 -1.165860 2.317236 0.994380 3.810814 10.992912 0.461101 1.299585 -0.704092 0.007325 0.028596 -0.021343 0.036427 -0.000136 0.007673 -0.003783 -0.002174 0.005873 -0.008585 -0.000397 0.008982 1.970271 1.603027 0.352306 -0.281508 2.443319 -0.367546 1.864467 -0.000071 44 H 6.928134 12.272610 5.315454 0.109463 1.333598 0.10238019E+02 0.10736768E+03 2.051016 1.902150 -1.210807 2.305062 0.993001 3.810820 11.184144 0.440700 1.325272 -0.699711 0.043959 0.004046 -0.000072 0.044145 -0.001584 0.003007 -0.007387 0.010809 -0.041848 -0.017070 0.003767 0.013303 2.174358 2.927617 0.200637 -0.423884 1.814810 0.079004 1.780646 -0.000036 45 H 5.537174 12.229548 4.526231 0.087429 1.241974 0.10196243E+02 0.10652554E+03 1.928973 1.876686 -1.118527 2.335870 0.994277 3.855045 11.191067 0.452604 1.295311 -0.705669 -0.015863 -0.001709 -0.034929 0.038400 -0.000306 0.007415 -0.000503 -0.012063 0.019022 -0.012173 0.002810 0.009363 1.983846 1.863971 0.201663 0.120476 1.735978 0.218340 2.351590 -0.000005 46 H 4.755037 8.973521 7.165969 0.124621 1.435932 0.11498608E+02 0.12312392E+03 2.076234 1.962331 -1.394227 2.213800 0.993922 3.794746 10.955511 0.455490 1.255829 -0.715039 0.028566 -0.011970 0.018931 0.036300 -0.003977 0.011383 -0.000736 0.019389 -0.024382 -0.013086 -0.006146 0.019232 2.126288 2.142953 -0.256695 0.254700 2.280438 -0.332843 1.955473 0.000710 47 H 0.925455 8.997136 5.837106 0.137710 1.213155 0.91252476E+01 0.91809656E+02 1.822471 1.724848 -1.210721 2.317454 0.995855 3.439409 9.484767 0.497937 1.222611 -0.723092 -0.039951 -0.019902 -0.002316 0.044693 0.011591 0.000283 -0.001008 0.014761 -0.023906 -0.010219 -0.007509 0.017728 1.854714 2.295430 0.274434 0.102963 1.793537 -0.128961 1.475176 0.000119 48 H 3.419627 12.071192 4.915221 0.129648 1.191817 0.91081759E+01 0.92265624E+02 1.838800 1.746883 -1.396594 2.213926 0.994615 3.694668 10.470062 0.481249 1.256399 -0.712961 0.001561 0.033195 -0.018061 0.037823 0.008525 -0.002507 -0.008517 -0.016562 -0.019690 -0.010244 -0.008057 0.018301 1.888145 1.892338 0.295452 0.036434 2.212567 -0.252663 1.559529 0.000652 49 C 1.260974 5.795700 10.588411 0.632974 24.083253 0.25039790E+03 0.51790399E+04 7.774392 5.636662 -0.096562 2.032029 0.999368 21.895157 60.966353 0.622362 0.475822 -1.019239 0.015190 0.027732 -0.066815 0.073919 -0.075630 0.043168 -0.022118 -0.015989 -0.203097 -0.085184 -0.035713 0.120897 9.780377 7.720230 2.106434 -4.025011 6.579432 -0.032081 15.041469 0.002022 50 C 0.655484 5.591087 11.944707 -0.009327 40.365508 0.42473792E+03 0.98369662E+04 10.137163 6.781334 0.043562 2.018592 0.999239 26.904903 74.504523 0.651367 0.406013 -1.080820 -0.026644 -0.000599 0.045699 0.052902 -0.000886 0.011390 0.002149 -0.011367 -0.031982 -0.018188 0.006953 0.011234 13.560199 9.779683 3.326832 -6.078545 9.666588 0.059431 21.234327 0.000257 51 C 0.931010 6.492746 12.963502 -0.211611 38.225027 0.46516944E+03 0.11147800E+05 9.883481 7.210468 -0.105749 1.924148 0.999392 30.841882 90.184133 0.609791 0.419128 -1.060074 0.002045 -0.007001 -0.021654 0.022850 -0.003260 0.035054 -0.018665 -0.012122 -0.143487 -0.065672 0.022561 0.043111 12.078085 7.609956 1.569901 -3.572176 9.155208 3.316457 19.469090 -0.000654 52 C 0.332186 6.346752 14.207147 0.271945 33.059018 0.35097599E+03 0.78030197E+04 9.101839 6.357642 0.021936 2.029443 0.999587 24.758312 68.683228 0.637933 0.431863 -1.057051 0.015591 0.031806 0.033840 0.048988 0.001436 -0.001056 0.025116 -0.015206 0.053717 -0.019647 -0.015529 0.035176 11.660891 6.863340 2.232942 -1.765581 11.358078 4.992065 16.761255 -0.000277 53 C 10.544406 5.307018 14.454482 -0.243576 37.227345 0.50931746E+03 0.12493352E+05 9.746005 7.593998 -0.115784 1.920225 0.999412 31.732128 94.063315 0.588074 0.424604 -1.055988 -0.016413 -0.032614 -0.020348 0.041798 -0.024871 -0.007247 -0.006601 0.026649 0.061572 -0.039938 0.016526 0.023411 11.218617 8.138470 4.473943 0.033337 13.608610 3.397941 11.908771 0.000291 54 C 10.293322 4.389385 13.424220 -0.005113 39.801177 0.43360992E+03 0.10109785E+05 10.056011 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0.002755 57 C 11.051018 7.356621 16.332654 -0.043402 26.668748 0.36941394E+03 0.83773952E+04 7.946310 6.424001 -0.052025 1.994000 0.998803 27.530362 78.924942 0.644735 0.418918 -1.057666 0.062478 0.034282 -0.055336 0.090227 0.000804 -0.026541 0.009672 0.020466 0.101175 -0.030369 -0.017444 0.047814 9.653607 6.521489 -1.280909 0.043096 12.091241 4.334127 10.348092 -0.000091 58 C 0.389957 8.594578 17.056896 -0.029013 28.069214 0.37481437E+03 0.85565572E+04 8.258506 6.506058 -0.271439 1.923462 0.998476 27.868980 80.956274 0.633538 0.423498 -1.051615 -0.030096 0.041046 -0.079665 0.094536 -0.009103 -0.006435 -0.025783 -0.041603 -0.035619 -0.030937 -0.009222 0.040159 10.170536 9.225436 -2.850890 1.528656 12.695578 2.429153 8.590593 -0.000042 59 C 9.851148 10.233148 16.466665 0.270284 32.329494 0.35775189E+03 0.80052975E+04 9.028401 6.451902 0.031649 2.031661 0.999699 24.982300 69.914161 0.627315 0.436340 -1.052548 0.045228 -0.017718 -0.006371 0.048991 -0.029755 -0.000778 -0.000725 0.009891 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0.453319 2.181485 0.998545 28.100736 73.892693 0.725091 0.355944 -1.139049 0.067066 -0.004701 0.012964 0.068470 0.018682 0.003408 0.044278 0.006867 -0.235718 -0.093765 0.027663 0.066102 9.112333 10.126007 -3.059173 -3.878692 8.140857 1.763073 9.070134 -0.000846 142 O 10.232218 11.938673 1.567879 -0.518358 32.621821 0.48491871E+03 0.11339933E+05 8.060156 6.750517 0.381590 2.189433 0.997179 26.581982 68.512274 0.743238 0.352400 -1.146344 0.003641 0.007857 -0.013546 0.016077 0.037264 0.036707 -0.032211 -0.039330 0.002671 -0.073788 0.028099 0.045689 9.222289 6.259484 -0.581262 -0.792877 6.152247 -2.508025 15.255137 0.000933 143 O 2.544167 10.192726 19.092463 -0.507126 31.068934 0.46552204E+03 0.10786515E+05 7.814917 6.637328 0.484043 2.231984 0.996504 26.346885 67.814032 0.744882 0.354877 -1.143202 -0.006091 0.009745 0.000918 0.011528 0.017614 -0.014016 0.026362 0.110379 0.102129 -0.081864 0.031418 0.050445 8.820077 11.247519 -2.847495 -3.057251 6.996469 1.199934 8.216244 0.000447 144 O 1.673706 9.252590 20.939381 -0.599117 37.332816 0.59995580E+03 0.14841980E+05 8.877059 7.593463 0.253222 2.111423 0.997988 28.714722 76.879027 0.686976 0.360406 -1.136469 0.034220 0.057445 -0.004270 0.067001 0.040022 0.056985 -0.012411 -0.051263 0.070036 -0.087903 0.027408 0.060495 9.732285 7.235167 -2.878418 0.618711 13.691779 -2.684470 8.269907 -0.001515 145 O 10.419975 0.356996 18.603414 -0.195508 27.016023 0.31384865E+03 0.65827997E+04 7.262756 5.419615 0.417290 2.259832 0.999302 22.353668 54.558010 0.832085 0.350952 -1.147562 0.137354 -0.092228 -0.063023 0.177042 -0.007320 -0.063772 -0.103906 -0.025432 0.392195 -0.127192 -0.061956 0.189148 9.307345 4.841392 0.296911 -1.010190 9.187497 -6.433857 13.893146 -0.000674 146 O -0.036218 2.848329 17.359319 -0.191674 25.177763 0.30317321E+03 0.63115194E+04 6.929633 5.333780 0.396581 2.256185 0.999134 22.304750 54.443950 0.836089 0.351893 -1.145448 0.093466 -0.118612 -0.098537 0.180317 0.120811 0.039652 0.071229 -0.012558 -0.271405 -0.121209 -0.067459 0.188668 8.556276 9.833783 5.332769 0.758313 11.234849 0.882656 4.600197 -0.000515 147 O 5.806811 3.038218 15.789866 -0.540308 32.145803 0.43781905E+03 0.99720180E+04 7.951731 6.327991 0.590309 2.247347 0.998414 26.639927 67.579185 0.784060 0.342980 -1.155092 -0.027406 -0.010404 0.003930 0.029577 0.024878 -0.014127 -0.017140 0.092092 -0.065169 -0.048662 -0.018218 0.066880 9.527405 15.763307 -0.587558 -3.664803 6.251788 0.975290 6.567120 0.028197 148 O 4.386189 1.385756 15.315433 -0.493710 24.854488 0.38510146E+03 0.85050871E+04 6.581456 5.946241 0.768685 2.297256 0.999206 26.343794 66.076386 0.805492 0.344303 -1.152533 0.012433 0.014074 0.017671 0.025786 -0.006659 0.025308 -0.005570 -0.079843 0.047133 -0.056854 0.020039 0.036815 6.882242 6.692157 -0.392180 -0.830024 8.291255 1.883502 5.663315 0.111172 149 O 3.944014 7.125059 18.199359 -0.493778 31.481894 0.45322379E+03 0.10425834E+05 7.867584 6.511947 0.460685 2.218704 0.997866 26.247695 67.195399 0.758871 0.350865 -1.147079 0.012507 -0.022823 -0.004557 0.026421 0.026654 0.024697 -0.040996 0.026369 -0.037970 -0.066191 0.030086 0.036105 9.091685 10.087963 4.549113 0.490495 11.325630 2.035081 5.861461 0.000954 150 O 1.918680 6.923502 19.099883 -0.606442 42.407664 0.67459693E+03 0.17213681E+05 9.781948 8.127578 -0.044133 2.009872 0.996161 29.462297 80.550496 0.653684 0.367205 -1.129283 0.020572 -0.006475 -0.059686 0.063463 -0.067361 0.006049 -0.015461 0.052397 0.112480 -0.091706 0.030158 0.061548 11.457607 9.446804 -2.435334 -1.689421 11.902819 5.379942 13.023199 -0.000842 151 O 7.606949 0.193084 12.052859 -0.589013 32.775351 0.50638857E+03 0.12017527E+05 8.121090 6.932926 0.453334 2.181489 0.998545 28.100708 73.892460 0.725094 0.355943 -1.139050 -0.067068 0.004701 0.012964 0.068471 0.018681 -0.003409 -0.044278 0.006867 -0.235718 -0.093764 0.027663 0.066101 9.112277 10.125940 -3.059152 3.878658 8.140813 -1.763061 9.070079 -0.000844 152 O 6.432632 1.952227 12.810379 -0.518358 32.621811 0.48491829E+03 0.11339920E+05 8.060154 6.750513 0.381588 2.189433 0.997179 26.581983 68.512265 0.743239 0.352400 -1.146344 -0.003641 -0.007856 -0.013546 0.016077 0.037264 -0.036707 0.032211 -0.039331 0.002670 -0.073788 0.028099 0.045689 9.222293 6.259479 -0.581259 0.792877 6.152245 2.508031 15.255155 0.000932 153 O 3.010783 3.698174 7.849963 -0.507127 31.069003 0.46552292E+03 0.10786541E+05 7.814932 6.637336 0.484040 2.231982 0.996504 26.346903 67.814113 0.744881 0.354877 -1.143202 0.006090 -0.009745 0.000918 0.011528 0.017614 0.014016 -0.026362 0.110380 0.102131 -0.081864 0.031419 0.050445 8.820099 11.247551 -2.847514 3.057258 6.996485 -1.199947 8.216262 0.000447 154 O 3.881244 4.638310 9.696881 -0.599125 37.332151 0.59994375E+03 0.14841586E+05 8.876909 7.593351 0.253291 2.111444 0.997989 28.714612 76.878133 0.686987 0.360402 -1.136473 -0.034219 -0.057450 -0.004269 0.067005 0.040026 -0.056983 0.012413 -0.051258 0.070035 -0.087902 0.027409 0.060494 9.732103 7.235037 -2.878329 -0.618702 13.691475 2.684434 8.269797 -0.001513 155 O 6.244875 13.533904 7.360914 -0.195508 27.016011 0.31384849E+03 0.65827955E+04 7.262754 5.419613 0.417291 2.259832 0.999302 22.353664 54.557996 0.832085 0.350952 -1.147562 -0.137354 0.092228 -0.063023 0.177042 -0.007320 0.063772 0.103906 -0.025432 0.392194 -0.127192 -0.061956 0.189148 9.307343 4.841391 0.296910 1.010190 9.187487 6.433854 13.893151 -0.000675 156 O 5.591168 11.042571 6.116819 -0.191674 25.177727 0.30317278E+03 0.63115086E+04 6.929627 5.333776 0.396581 2.256185 0.999134 22.304743 54.443931 0.836089 0.351893 -1.145448 -0.093466 0.118613 -0.098537 0.180317 0.120811 -0.039653 -0.071228 -0.012558 -0.271403 -0.121208 -0.067459 0.188667 8.556265 9.833778 5.332757 -0.758308 11.234823 -0.882649 4.600193 -0.000515 157 O 10.858039 10.852682 4.547366 -0.540308 32.145791 0.43781887E+03 0.99720146E+04 7.951739 6.327998 0.590306 2.247347 0.998414 26.639882 67.579110 0.784058 0.342981 -1.155091 0.027406 0.010402 0.003932 0.029576 0.024881 0.014127 0.017136 0.092086 -0.065177 -0.048656 -0.018223 0.066879 9.527413 15.763321 -0.587555 3.664804 6.251794 -0.975290 6.567125 0.028198 158 O 1.168761 12.505144 4.072933 -0.493709 24.854404 0.38509989E+03 0.85050489E+04 6.581475 5.946259 0.768656 2.297249 0.999206 26.343569 66.075941 0.805485 0.344307 -1.152529 -0.012431 -0.014075 0.017673 0.025787 -0.006658 -0.025298 0.005569 -0.079809 0.047101 -0.056830 0.020028 0.036803 6.882262 6.692180 -0.392179 0.830026 8.291278 -1.883505 5.663329 0.111166 159 O 1.610936 6.765841 6.956859 -0.493779 31.482002 0.45322535E+03 0.10425881E+05 7.867608 6.511963 0.460679 2.218701 0.997866 26.247720 67.195528 0.758869 0.350866 -1.147078 -0.012507 0.022823 -0.004557 0.026421 0.026653 -0.024698 0.040996 0.026369 -0.037972 -0.066191 0.030086 0.036105 9.091720 10.087988 4.549134 -0.490512 11.325688 -2.035103 5.861484 0.000953 160 O 3.636270 6.967398 7.857383 -0.606450 42.406763 0.67458103E+03 0.17213138E+05 9.781735 8.127424 -0.044063 2.009893 0.996162 29.462113 80.549123 0.653698 0.367200 -1.129289 -0.020571 0.006477 -0.059691 0.063468 -0.067359 -0.006045 0.015465 0.052400 0.112475 -0.091704 0.030158 0.061547 11.457324 9.446631 -2.435293 1.689396 11.902498 -5.379748 13.022843 -0.000841 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.348558 The total net atomic charge of the unit cell is -0.000007 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= 269040 The rms potential error without charges in kcal/mol is= 8.32045 The rms potential error with partial charges in kcal/mol is= 1.06747 The RRMSE value at monopole order= 0.12829 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.05841 The RRMSE value at monopole order with cloud penetration is= 0.12721 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.47403 The RRMSE value at dipole order= 0.05697 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.45911 The RRMSE value at dipole order with cloud penetration= 0.05518 ****************************************************** 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.