188 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.772600 0.000000 0.000000 }, { 0.000000 12.182000 0.000000 }, { -4.386147 -0.831171 21.440884 }] Ag 1.322859 4.564310 17.708884 0.386307 Ag 5.709059 0.695519 3.732000 0.386602 Ag 3.063594 6.786519 3.732000 0.386307 Ag -1.322606 10.655310 17.708884 0.386602 Ag -2.608079 11.173926 14.411705 0.376473 Ag 6.994532 0.176903 7.029179 0.376473 Ag 1.778168 6.267903 7.029179 0.376270 Ag 2.608285 5.082926 14.411705 0.376270 H 0.822115 1.123656 17.208453 0.129442 H -2.353550 1.176201 19.404000 0.115386 H -1.824567 4.513256 18.765062 0.142180 H -2.496540 3.689057 19.914293 0.137267 H 0.660724 3.196164 20.656148 0.110197 H -1.935966 6.171673 20.638995 0.121070 H 5.208323 4.136173 4.232431 0.129688 H 2.032626 4.083628 2.036884 0.115859 H 2.561618 0.746573 2.675822 0.142701 H 1.889629 1.570772 1.526591 0.135863 H 5.046882 2.063665 0.784736 0.111296 H 2.450193 11.270156 0.801889 0.123228 H 3.564338 10.227173 4.232431 0.129442 H 6.740003 10.174628 2.036884 0.115386 H 6.211020 6.837573 2.675822 0.142180 H 6.882993 7.661772 1.526591 0.137267 H 3.725729 8.154665 0.784736 0.110196 H 6.322419 5.179156 0.801889 0.121070 H -0.821870 7.214656 17.208453 0.129688 H 2.353827 7.267201 19.404000 0.115859 H 1.824835 10.604256 18.765062 0.142701 H 2.496824 9.780057 19.914293 0.135863 H -0.660429 9.287164 20.656148 0.111296 H 1.936260 0.080673 20.638995 0.123228 H 5.695261 8.412163 12.525764 0.121222 H 3.190685 11.349791 12.731597 0.108746 H 4.988173 7.481465 10.231590 0.123888 H 3.870539 8.290037 9.485447 0.138834 H 2.011643 7.566690 12.024048 0.105903 H 3.889836 5.519250 9.155257 0.123568 H -0.778027 1.547887 14.403986 0.102808 H 4.386413 1.197394 15.840525 0.104117 H -2.505339 4.677119 16.140697 0.121368 H -1.308808 2.938666 8.915120 0.121222 H 1.195768 0.001038 8.709287 0.108746 H -0.601720 3.869364 11.209294 0.123888 H 0.515914 3.060792 11.955437 0.138834 H 2.374810 3.784139 9.416836 0.105903 H 0.496617 5.831579 12.285627 0.123568 H 5.164480 9.802942 7.036898 0.102808 H 0.000040 10.153435 5.600359 0.104117 H 6.891792 6.673710 5.300187 0.121368 H 1.308936 9.029666 8.915120 0.122292 H -1.195643 6.092038 8.709287 0.107723 H 0.601880 9.960364 11.209294 0.123532 H -0.515744 9.151792 11.955437 0.139171 H 6.397924 9.875139 9.416836 0.105183 H -0.496441 -0.259421 12.285627 0.122643 H 3.608221 3.711942 7.036898 0.102040 H 0.000040 4.062435 5.600359 0.103073 H 1.880883 0.582710 5.300187 0.120530 H 3.077517 2.321163 12.525764 0.122292 H 5.582096 5.258791 12.731597 0.107723 H 3.784573 1.390465 10.231590 0.123532 H 4.902197 2.199037 9.485447 0.139171 H -2.011471 1.475690 12.024048 0.105183 H 4.882894 11.610250 9.155257 0.122643 H 0.778232 7.638887 14.403986 0.102040 H 4.386413 7.288394 15.840525 0.103073 H 2.505570 10.768119 16.140697 0.120530 C 0.127329 1.421796 17.750908 0.164807 C -1.589460 1.428248 18.935731 0.073319 C -1.648232 3.893117 19.489764 -0.187525 C -0.763070 4.569368 20.491482 0.106004 C 0.379126 4.027323 20.961466 -0.171941 C -1.149938 5.790141 20.959322 -0.142570 C 4.513529 3.838033 3.689976 0.164051 C 2.796723 3.831581 2.505153 0.072754 C 2.737942 1.366712 1.951120 -0.185521 C 3.623091 0.690461 0.949402 0.106305 C 4.765280 1.232506 0.479418 -0.171667 C 3.236216 11.651688 0.481562 -0.147448 C 4.259124 9.929033 3.689976 0.164807 C 5.975913 9.922581 2.505153 0.073319 C 6.034685 7.457712 1.951120 -0.187525 C 5.149523 6.781461 0.949402 0.106005 C 4.007327 7.323506 0.479418 -0.171942 C 5.536391 5.560688 0.481562 -0.142572 C -0.127076 7.512796 17.750908 0.164051 C 1.589730 7.519248 18.935731 0.072754 C 1.648511 9.984117 19.489764 -0.185521 C 0.763362 10.660368 20.491482 0.106305 C -0.378827 10.118323 20.961466 -0.171668 C 1.150237 -0.300859 20.959322 -0.147450 C 4.989943 8.996023 12.359812 0.081556 C 3.619664 10.574940 12.450721 0.121941 C 4.097755 7.854314 10.323786 -0.193145 C 3.112594 6.718054 10.566925 0.106779 C 2.089715 6.804986 11.498317 -0.172530 C 3.210841 5.588499 9.788621 -0.152628 C -0.174468 4.041748 14.995754 0.558042 C -1.431580 3.251523 15.237179 -0.061009 C -1.510536 1.924659 14.834948 0.040454 C 5.138224 1.721247 15.682720 0.047859 C 5.121559 3.027040 16.125689 -0.061721 C -2.523764 3.785958 15.874831 -0.110549 C 3.912700 3.586534 16.839670 0.589473 C -0.603490 2.354806 9.081072 0.081556 C 0.766789 0.775889 8.990163 0.121941 C 0.288698 3.496515 11.117098 -0.193145 C 1.273859 4.632775 10.873959 0.106779 C 2.296738 4.545843 9.942567 -0.172531 C 1.175612 5.762330 11.652263 -0.152629 C 4.560921 7.309081 6.445130 0.558042 C 5.818033 8.099306 6.203705 -0.061009 C 5.896989 9.426170 6.605936 0.040454 C -0.751771 9.629582 5.758164 0.047860 C -0.735106 8.323789 5.315195 -0.061721 C 6.910217 7.564871 5.566053 -0.110549 C 0.473753 7.764295 4.601214 0.589473 C 0.603620 8.445806 9.081072 0.080061 C -0.766661 6.866889 8.990163 0.125549 C -0.288539 9.587515 11.117098 -0.192654 C -1.273704 10.723775 10.873959 0.105199 C 6.476004 10.636843 9.942567 -0.169656 C -1.175445 -0.328670 11.652263 -0.151625 C 4.211771 1.218081 6.445130 0.560117 C 2.954656 2.008306 6.203705 -0.062473 C 2.875705 3.335170 6.605936 0.041852 C 0.751853 3.538582 5.758164 0.049292 C 0.735182 2.232789 5.315195 -0.063127 C 1.862463 1.473871 5.566053 -0.109152 C -0.473688 1.673295 4.601214 0.589137 C 3.782833 2.905023 12.359812 0.080061 C 5.153114 4.483940 12.450721 0.125549 C 4.674992 1.763314 10.323786 -0.192654 C 5.660157 0.627054 10.566925 0.105199 C -2.089551 0.713986 11.498317 -0.169657 C 5.561898 11.679499 9.788621 -0.151626 C 0.174682 10.132748 14.995754 0.560117 C 1.431797 9.342523 15.237179 -0.062473 C 1.510748 8.015659 14.834948 0.041852 C 3.634600 7.812247 15.682720 0.049292 C 3.651271 9.118040 16.125689 -0.063127 C 2.523990 9.876958 15.874831 -0.109152 C 4.860141 9.677534 16.839670 0.589137 N 0.005393 2.670927 18.147135 -0.212755 N -0.863094 0.610944 18.210172 -0.259976 N -1.099949 2.651936 18.919865 0.182412 N 4.391587 2.588902 3.293749 -0.214428 N 3.523099 4.648885 3.230712 -0.258522 N 3.286234 2.607893 2.521019 0.182534 N 4.381060 8.679902 3.293749 -0.212755 N 5.249547 10.739885 3.230712 -0.259976 N 5.486402 8.698893 2.521019 0.182412 N -0.005134 8.761927 18.147135 -0.214428 N 0.863354 6.701944 18.210172 -0.258522 N 1.100219 8.742936 18.919865 0.182535 N 4.723261 10.074603 13.070363 -0.276610 N 3.209099 9.867194 11.412983 -0.283488 N 4.118817 8.858437 11.383823 0.198492 N -2.596582 1.160311 15.037350 -0.191922 N -0.336808 1.276226 8.370521 -0.276610 N 1.177354 1.483635 10.027901 -0.283488 N 0.267636 2.492392 10.057061 0.198492 N 6.983035 10.190518 6.403534 -0.191922 N 0.336928 7.367226 8.370521 -0.277763 N -1.177211 7.574635 10.027901 -0.285214 N -0.267493 8.583392 10.057061 0.198799 N 1.789656 4.099518 6.403534 -0.191757 N 4.049525 3.983603 13.070363 -0.277763 N 5.563664 3.776194 11.412983 -0.285213 N 4.653946 2.767437 11.383823 0.198799 N 2.596797 7.251311 15.037350 -0.191757 O -0.163061 5.237170 15.331947 -0.596996 O 0.815955 3.454118 14.504758 -0.570197 O 3.786375 4.792384 16.938298 -0.607716 O 3.081060 2.821383 17.251335 -0.586995 O 4.549514 6.113659 6.108937 -0.596996 O 3.570498 7.896711 6.936126 -0.570197 O 0.600078 6.558445 4.502586 -0.607717 O 1.305393 8.529446 4.189549 -0.586995 O 4.223173 0.022659 6.108937 -0.597685 O 5.202201 1.805711 6.936126 -0.570442 O -0.600014 0.467445 4.502586 -0.607891 O 7.467267 2.438446 4.189549 -0.585957 O 0.163280 11.328170 15.331947 -0.597685 O -0.815748 9.545118 14.504758 -0.570442 O 4.986467 10.883384 16.938298 -0.607891 O -3.080814 8.912383 17.251335 -0.585957 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 Ag 1.322859 4.564310 17.708884 0.386307 177.425213 0.53100501E+04 0.21107372E+06 25.351146 24.053721 1.340748 2.079645 0.998803 85.112069 229.154184 0.377115 0.408599 -1.182260 0.079928 -0.037839 -0.145864 0.170577 -0.033394 0.015424 0.021989 -0.020164 0.024146 -0.050230 0.015393 0.034837 26.655345 24.897839 -0.112164 -6.899574 29.769992 1.399089 25.298203 0.000045 2 Ag 5.709059 0.695519 3.732000 0.386602 177.301807 0.53040169E+04 0.21076743E+06 25.335353 24.036384 1.344644 2.080868 0.998775 85.085948 229.024453 0.377349 0.408474 -1.182387 0.079484 0.038088 0.145576 0.170179 0.033481 -0.015677 0.022146 -0.019629 0.024681 -0.050522 0.015776 0.034745 26.640260 24.884477 0.106076 6.896662 29.757305 1.394933 25.278998 0.000045 3 Ag 3.063594 6.786519 3.732000 0.386307 177.425198 0.53100495E+04 0.21107369E+06 25.351144 24.053719 1.340749 2.079645 0.998803 85.112066 229.154171 0.377115 0.408599 -1.182260 -0.079928 0.037839 0.145864 0.170577 -0.033394 0.015424 0.021989 -0.020164 0.024147 -0.050230 0.015393 0.034837 26.655343 24.897838 -0.112164 -6.899573 29.769990 1.399088 25.298201 0.000045 4 Ag -1.322606 10.655310 17.708884 0.386602 177.301793 0.53040164E+04 0.21076740E+06 25.335351 24.036383 1.344645 2.080868 0.998775 85.085946 229.024442 0.377349 0.408474 -1.182387 -0.079484 -0.038088 -0.145576 0.170179 0.033481 -0.015677 0.022147 -0.019629 0.024681 -0.050522 0.015776 0.034745 26.640258 24.884475 0.106076 6.896661 29.757302 1.394933 25.278997 0.000045 5 Ag -2.608079 11.173926 14.411705 0.376473 177.052108 0.54345233E+04 0.21654853E+06 24.982903 24.048061 1.482264 2.126493 0.998265 84.398530 225.029706 0.385197 0.399052 -1.193266 0.064826 -0.100483 0.084763 0.146574 -0.004000 -0.045893 -0.013277 0.037659 0.001192 -0.043930 -0.012757 0.056688 26.233682 24.203343 2.448862 5.234960 26.369133 3.045385 28.128568 0.000012 6 Ag 6.994532 0.176903 7.029179 0.376473 177.052095 0.54345228E+04 0.21654850E+06 24.982902 24.048061 1.482264 2.126493 0.998265 84.398527 225.029696 0.385197 0.399052 -1.193266 -0.064826 0.100483 -0.084763 0.146574 -0.004000 -0.045893 -0.013277 0.037659 0.001192 -0.043930 -0.012757 0.056688 26.233680 24.203342 2.448862 5.234959 26.369132 3.045385 28.128567 0.000012 7 Ag 1.778168 6.267903 7.029179 0.376270 177.044458 0.54334435E+04 0.21649338E+06 24.981438 24.044393 1.484002 2.127040 0.998294 84.399453 225.021228 0.385259 0.399010 -1.193306 0.065314 0.100222 -0.084897 0.146690 0.004571 0.046184 -0.014055 0.036574 0.001509 -0.044964 -0.011718 0.056683 26.233556 24.205274 -2.449215 -5.237578 26.362324 3.045190 28.133069 0.000012 8 Ag 2.608285 5.082926 14.411705 0.376270 177.044463 0.54334436E+04 0.21649339E+06 24.981438 24.044394 1.484003 2.127040 0.998294 84.399455 225.021234 0.385259 0.399010 -1.193306 -0.065314 -0.100222 0.084897 0.146690 0.004571 0.046184 -0.014055 0.036574 0.001509 -0.044964 -0.011719 0.056683 26.233556 24.205274 -2.449215 -5.237578 26.362324 3.045190 28.133070 0.000012 9 H 0.822115 1.123656 17.208453 0.129442 0.979012 0.67417698E+01 0.64069434E+02 1.696810 1.572819 -1.064979 2.403373 0.997407 3.411614 9.718089 0.468397 1.375988 -0.689067 0.040687 -0.016728 -0.035714 0.056663 -0.003055 -0.013639 0.002419 0.004214 -0.016442 -0.014905 -0.000394 0.015299 1.743548 1.903086 -0.244160 -0.458702 1.566266 0.220669 1.761294 0.000006 10 H -2.353550 1.176201 19.404000 0.115386 1.140954 0.84446659E+01 0.83344506E+02 1.762956 1.674270 -0.825719 2.497776 0.999625 3.290204 8.990996 0.498554 1.244800 -0.719738 -0.044066 -0.022364 0.018999 0.052942 0.006289 -0.015901 0.003267 0.006203 -0.020983 -0.019454 0.001631 0.017823 1.765454 2.022273 0.278116 -0.373023 1.554625 -0.176296 1.719463 0.000019 11 H -1.824567 4.513256 18.765062 0.142180 0.977076 0.73585761E+01 0.71381189E+02 1.694607 1.636736 -0.999733 2.425237 0.996570 3.466315 9.931434 0.462510 1.365195 -0.691366 -0.007440 0.029623 -0.025477 0.039774 -0.006404 0.000486 -0.006192 -0.018518 0.011597 -0.013313 0.000054 0.013260 1.722760 1.414573 -0.070600 0.192734 1.713339 -0.306035 2.040367 0.000010 12 H -2.496540 3.689057 19.914293 0.137267 0.985724 0.74810684E+01 0.71351069E+02 1.582267 1.557346 -0.639492 2.588763 0.999938 3.101743 8.226202 0.528240 1.215733 -0.726847 -0.031822 0.000256 0.017005 0.036081 -0.000459 -0.010696 0.001618 0.004172 -0.018017 -0.012604 0.000873 0.011731 1.569788 1.803072 0.116971 -0.214756 1.385252 -0.021442 1.521040 0.000023 13 H 0.660724 3.196164 20.656148 0.110197 1.113289 0.83249851E+01 0.83283696E+02 1.826957 1.727033 -1.259527 2.277163 0.994947 3.772925 10.976903 0.455701 1.343536 -0.694153 0.018403 -0.034896 -0.009805 0.040652 -0.015065 0.009052 0.006754 -0.000534 -0.040146 -0.022378 0.000545 0.021833 1.865245 1.470632 -0.172694 -0.004683 2.379940 0.349102 1.745164 0.000012 14 H -1.935966 6.171673 20.638995 0.121070 0.960155 0.69163483E+01 0.64504517E+02 1.524961 1.476768 -0.702398 2.552351 0.999899 3.075797 7.993988 0.555411 1.182439 -0.733938 -0.031152 0.017369 -0.014101 0.038353 -0.007822 0.011306 0.009143 -0.001631 -0.020967 -0.020268 0.008793 0.011475 1.520817 1.701829 -0.218492 0.231426 1.455301 -0.052255 1.405322 0.000026 15 H 5.208323 4.136173 4.232431 0.129688 0.978467 0.67340216E+01 0.63936430E+02 1.691569 1.568379 -1.047159 2.410025 0.997645 3.403752 9.670936 0.470948 1.369805 -0.690285 0.040458 0.016560 0.036252 0.056792 0.003228 0.013303 0.002333 0.004096 -0.017023 -0.014708 -0.000323 0.015031 1.737984 1.896699 0.242912 0.456306 1.561603 0.219546 1.755650 0.000006 16 H 2.032626 4.083628 2.036884 0.115859 1.144437 0.84786812E+01 0.83784120E+02 1.768222 1.678943 -0.829703 2.496066 0.999589 3.295777 9.018761 0.497162 1.246737 -0.719289 -0.043893 0.022530 -0.018911 0.052838 -0.006173 0.015921 0.003334 0.006154 -0.021157 -0.019493 0.001717 0.017777 1.770780 2.028791 -0.279521 0.374851 1.559050 -0.177153 1.724499 0.000019 17 H 2.561618 0.746573 2.675822 0.142701 0.978356 0.73751953E+01 0.71635874E+02 1.701462 1.642865 -1.020488 2.417121 0.996252 3.474480 9.985492 0.459502 1.372339 -0.689953 -0.007661 -0.029178 0.025083 0.039233 0.006432 -0.000266 -0.006254 -0.018109 0.011414 -0.013185 0.000035 0.013150 1.729949 1.419369 0.071036 -0.194050 1.720341 -0.308608 2.050136 0.000010 18 H 1.889629 1.570772 1.526591 0.135863 0.994023 0.75617800E+01 0.72316081E+02 1.590980 1.565519 -0.640747 2.586996 0.999939 3.116667 8.277515 0.526952 1.215413 -0.726880 -0.032214 -0.000092 -0.017314 0.036572 0.000444 0.010895 0.001533 0.004391 -0.019242 -0.012984 0.000973 0.012012 1.578443 1.814160 -0.118268 0.216987 1.391979 -0.021682 1.529190 0.000023 19 H 5.046882 2.063665 0.784736 0.111296 1.112471 0.83217709E+01 0.83302584E+02 1.831697 1.731091 -1.273240 2.272531 0.994686 3.776651 11.016612 0.453115 1.350378 -0.692781 0.017996 0.034480 0.009755 0.040098 0.015060 -0.009113 0.006756 -0.000623 -0.039855 -0.022383 0.000600 0.021783 1.870261 1.473869 0.173544 0.004715 2.387313 0.350868 1.749601 0.000012 20 H 2.450193 11.270156 0.801889 0.123228 0.956728 0.68855537E+01 0.64138995E+02 1.520216 1.472573 -0.701240 2.552812 0.999897 3.070403 7.972373 0.556771 1.180990 -0.734240 -0.030775 -0.017414 0.013776 0.037949 0.007593 -0.011344 0.009167 -0.001886 -0.020556 -0.020176 0.009002 0.011175 1.516002 1.695707 0.216946 -0.230015 1.450971 -0.051722 1.401329 0.000026 21 H 3.564338 10.227173 4.232431 0.129442 0.979012 0.67417692E+01 0.64069425E+02 1.696810 1.572818 -1.064979 2.403373 0.997407 3.411614 9.718088 0.468398 1.375988 -0.689067 -0.040687 0.016728 0.035714 0.056663 -0.003055 -0.013639 0.002419 0.004214 -0.016442 -0.014905 -0.000394 0.015299 1.743548 1.903085 -0.244160 -0.458701 1.566266 0.220669 1.761293 0.000006 22 H 6.740003 10.174628 2.036884 0.115386 1.140953 0.84446603E+01 0.83344436E+02 1.762955 1.674269 -0.825719 2.497776 0.999625 3.290203 8.990992 0.498554 1.244800 -0.719738 0.044066 0.022364 -0.018999 0.052942 0.006289 -0.015901 0.003267 0.006203 -0.020983 -0.019454 0.001631 0.017823 1.765453 2.022272 0.278116 -0.373023 1.554625 -0.176296 1.719462 0.000019 23 H 6.211020 6.837573 2.675822 0.142180 0.977076 0.73585754E+01 0.71381178E+02 1.694607 1.636736 -0.999733 2.425237 0.996570 3.466315 9.931433 0.462510 1.365195 -0.691366 0.007440 -0.029623 0.025477 0.039774 -0.006404 0.000486 -0.006192 -0.018518 0.011597 -0.013313 0.000054 0.013260 1.722760 1.414573 -0.070600 0.192734 1.713339 -0.306035 2.040367 0.000010 24 H 6.882993 7.661772 1.526591 0.137267 0.985724 0.74810682E+01 0.71351064E+02 1.582267 1.557346 -0.639492 2.588763 0.999938 3.101743 8.226201 0.528240 1.215732 -0.726847 0.031822 -0.000256 -0.017005 0.036081 -0.000459 -0.010696 0.001618 0.004172 -0.018017 -0.012604 0.000873 0.011731 1.569788 1.803072 0.116971 -0.214756 1.385252 -0.021442 1.521040 0.000023 25 H 3.725729 8.154665 0.784736 0.110196 1.113290 0.83249886E+01 0.83283734E+02 1.826957 1.727033 -1.259527 2.277163 0.994947 3.772926 10.976904 0.455702 1.343535 -0.694153 -0.018403 0.034896 0.009805 0.040652 -0.015065 0.009052 0.006754 -0.000534 -0.040146 -0.022378 0.000545 0.021833 1.865245 1.470632 -0.172693 -0.004683 2.379940 0.349102 1.745164 0.000012 26 H 6.322419 5.179156 0.801889 0.121070 0.960154 0.69163443E+01 0.64504465E+02 1.524960 1.476767 -0.702398 2.552351 0.999899 3.075797 7.993985 0.555411 1.182438 -0.733938 0.031152 -0.017369 0.014101 0.038353 -0.007822 0.011306 0.009143 -0.001631 -0.020967 -0.020268 0.008793 0.011475 1.520816 1.701827 -0.218491 0.231425 1.455300 -0.052255 1.405321 0.000026 27 H -0.821870 7.214656 17.208453 0.129688 0.978467 0.67340194E+01 0.63936402E+02 1.691569 1.568379 -1.047158 2.410026 0.997645 3.403751 9.670932 0.470949 1.369805 -0.690285 -0.040458 -0.016560 -0.036252 0.056792 0.003228 0.013303 0.002333 0.004096 -0.017023 -0.014708 -0.000323 0.015031 1.737984 1.896699 0.242912 0.456306 1.561602 0.219545 1.755650 0.000006 28 H 2.353827 7.267201 19.404000 0.115859 1.144436 0.84786756E+01 0.83784050E+02 1.768222 1.678942 -0.829703 2.496066 0.999589 3.295776 9.018757 0.497162 1.246737 -0.719289 0.043893 -0.022530 0.018911 0.052838 -0.006173 0.015921 0.003334 0.006154 -0.021157 -0.019493 0.001716 0.017777 1.770780 2.028790 -0.279521 0.374851 1.559050 -0.177153 1.724499 0.000019 29 H 1.824835 10.604256 18.765062 0.142701 0.978355 0.73751911E+01 0.71635829E+02 1.701462 1.642865 -1.020488 2.417121 0.996252 3.474479 9.985491 0.459502 1.372340 -0.689952 0.007661 0.029178 -0.025083 0.039233 0.006432 -0.000266 -0.006254 -0.018109 0.011413 -0.013185 0.000035 0.013150 1.729949 1.419369 0.071036 -0.194050 1.720341 -0.308608 2.050136 0.000010 30 H 2.496824 9.780057 19.914293 0.135863 0.994023 0.75617798E+01 0.72316076E+02 1.590979 1.565519 -0.640747 2.586997 0.999939 3.116667 8.277514 0.526953 1.215412 -0.726880 0.032214 0.000092 0.017314 0.036572 0.000444 0.010895 0.001533 0.004391 -0.019242 -0.012984 0.000973 0.012012 1.578442 1.814159 -0.118268 0.216987 1.391979 -0.021682 1.529189 0.000023 31 H -0.660429 9.287164 20.656148 0.111296 1.112470 0.83217696E+01 0.83302572E+02 1.831697 1.731091 -1.273240 2.272531 0.994686 3.776651 11.016614 0.453114 1.350379 -0.692780 -0.017996 -0.034480 -0.009755 0.040098 0.015060 -0.009113 0.006756 -0.000623 -0.039855 -0.022383 0.000600 0.021783 1.870261 1.473870 0.173544 0.004715 2.387313 0.350868 1.749602 0.000012 32 H 1.936260 0.080673 20.638995 0.123228 0.956728 0.68855499E+01 0.64138948E+02 1.520215 1.472573 -0.701240 2.552812 0.999897 3.070403 7.972371 0.556771 1.180989 -0.734240 0.030775 0.017414 -0.013776 0.037949 0.007593 -0.011344 0.009167 -0.001886 -0.020556 -0.020176 0.009002 0.011175 1.516002 1.695706 0.216945 -0.230015 1.450970 -0.051722 1.401329 0.000025 33 H 5.695261 8.412163 12.525764 0.121222 1.042443 0.75970427E+01 0.73934775E+02 1.728353 1.639705 -0.990723 2.425999 0.997994 3.433214 9.701984 0.474224 1.327145 -0.699561 0.041504 -0.026955 0.019507 0.053194 -0.010288 0.013809 0.000945 -0.002109 -0.011333 -0.018258 0.001432 0.016825 1.751987 2.073913 -0.405868 0.142977 1.737150 -0.101213 1.444897 -0.000009 34 H 3.190685 11.349791 12.731597 0.108746 1.000443 0.69867691E+01 0.66112256E+02 1.639392 1.539621 -0.734129 2.542676 0.999746 3.260928 8.876752 0.508766 1.272280 -0.712059 -0.024938 0.042871 0.018923 0.053084 -0.012991 0.006190 0.012731 -0.006061 -0.006406 -0.021276 0.004138 0.017138 1.671367 1.552467 -0.346396 -0.129360 2.062333 0.209356 1.399300 -0.000010 35 H 4.988173 7.481465 10.231590 0.123888 1.014282 0.78455677E+01 0.77830246E+02 1.758880 1.704733 -1.260185 2.272689 0.994758 3.880022 11.479267 0.444490 1.389056 -0.683991 0.020974 -0.020939 -0.009873 0.031238 -0.008300 -0.001650 0.010093 -0.017879 0.016630 -0.015247 -0.002480 0.017727 1.787519 2.301150 -0.146490 -0.120822 1.624962 0.044041 1.436446 -0.000006 36 H 3.870539 8.290037 9.485447 0.138834 0.975462 0.75172389E+01 0.73702821E+02 1.716792 1.672319 -1.197007 2.320709 0.994514 3.685355 10.802347 0.447785 1.395118 -0.683966 -0.008382 0.011063 -0.031024 0.033987 -0.001539 0.002474 -0.004694 -0.013952 0.001258 -0.007921 -0.001719 0.009640 1.729867 1.519112 0.009525 0.107804 1.604608 -0.260417 2.065883 -0.000006 37 H 2.011643 7.566690 12.024048 0.105903 0.949867 0.70630583E+01 0.68612675E+02 1.709703 1.642000 -1.345016 2.235403 0.992694 3.948129 11.760154 0.440463 1.431478 -0.675288 -0.008816 0.027868 0.022975 0.037178 0.002480 -0.010019 0.011064 0.000256 -0.010214 -0.017076 0.004182 0.012894 1.741838 1.472015 0.018017 -0.040113 2.069381 0.381403 1.684117 -0.000008 38 H 3.889836 5.519250 9.155257 0.123568 0.967686 0.71781868E+01 0.69242742E+02 1.678119 1.617665 -0.981217 2.426851 0.997134 3.504856 10.033723 0.464465 1.367080 -0.690707 0.028814 -0.003017 -0.028308 0.040505 0.007764 -0.015374 0.007871 -0.003740 -0.020574 -0.022868 0.009161 0.013708 1.696190 1.783035 0.036853 -0.380517 1.517519 0.034105 1.788016 -0.000008 39 H -0.778027 1.547887 14.403986 0.102808 1.091357 0.81800615E+01 0.81911670E+02 1.838007 1.738798 -1.333775 2.248529 0.993447 3.866182 11.451611 0.441310 1.386031 -0.685102 0.036947 -0.019764 -0.017653 0.045468 -0.006704 -0.007865 0.008076 0.005037 0.007541 -0.009547 -0.005938 0.015485 1.876864 2.036763 -0.252599 -0.347084 1.790771 0.222341 1.803058 -0.000005 40 H 4.386413 1.197394 15.840525 0.104117 1.133642 0.84190711E+01 0.84447196E+02 1.848276 1.736539 -1.305562 2.260410 0.994601 3.766123 10.965320 0.454620 1.343187 -0.694319 -0.037540 -0.025891 0.009720 0.046627 0.009466 0.002713 0.000959 0.010326 -0.031935 -0.010996 -0.005404 0.016400 1.888776 2.175050 0.459294 -0.191849 1.981662 -0.074497 1.509616 -0.000002 41 H -2.505339 4.677119 16.140697 0.121368 1.016324 0.76744541E+01 0.75405823E+02 1.735069 1.672084 -1.263242 2.284906 0.995709 3.687196 10.712808 0.456298 1.366155 -0.689648 -0.001973 0.037833 0.006602 0.038455 -0.001642 0.001011 0.004937 -0.024281 -0.008752 -0.011043 -0.003987 0.015030 1.747338 1.590358 0.028549 -0.006426 2.112633 0.213043 1.539023 0.000003 42 H -1.308808 2.938666 8.915120 0.121222 1.042443 0.75970436E+01 0.73934788E+02 1.728353 1.639706 -0.990723 2.425999 0.997994 3.433214 9.701985 0.474224 1.327145 -0.699561 -0.041504 0.026955 -0.019507 0.053194 -0.010288 0.013809 0.000945 -0.002109 -0.011333 -0.018258 0.001432 0.016825 1.751987 2.073914 -0.405868 0.142977 1.737150 -0.101213 1.444897 -0.000009 43 H 1.195768 0.001038 8.709287 0.108746 1.000443 0.69867701E+01 0.66112268E+02 1.639392 1.539621 -0.734129 2.542676 0.999746 3.260928 8.876753 0.508766 1.272280 -0.712059 0.024938 -0.042871 -0.018923 0.053084 -0.012991 0.006190 0.012731 -0.006061 -0.006406 -0.021276 0.004138 0.017138 1.671367 1.552467 -0.346396 -0.129360 2.062333 0.209357 1.399301 -0.000010 44 H -0.601720 3.869364 11.209294 0.123888 1.014282 0.78455621E+01 0.77830180E+02 1.758880 1.704733 -1.260185 2.272689 0.994758 3.880021 11.479265 0.444490 1.389056 -0.683991 -0.020974 0.020939 0.009873 0.031238 -0.008300 -0.001650 0.010093 -0.017879 0.016630 -0.015247 -0.002480 0.017727 1.787519 2.301149 -0.146490 -0.120822 1.624961 0.044041 1.436445 -0.000007 45 H 0.515914 3.060792 11.955437 0.138834 0.975462 0.75172389E+01 0.73702820E+02 1.716792 1.672319 -1.197007 2.320709 0.994514 3.685355 10.802347 0.447785 1.395118 -0.683966 0.008382 -0.011063 0.031024 0.033987 -0.001539 0.002474 -0.004694 -0.013952 0.001258 -0.007921 -0.001719 0.009640 1.729867 1.519112 0.009525 0.107804 1.604608 -0.260417 2.065883 -0.000006 46 H 2.374810 3.784139 9.416836 0.105903 0.949867 0.70630600E+01 0.68612691E+02 1.709703 1.642000 -1.345016 2.235403 0.992694 3.948129 11.760151 0.440464 1.431477 -0.675288 0.008816 -0.027868 -0.022975 0.037178 0.002480 -0.010019 0.011064 0.000256 -0.010214 -0.017076 0.004182 0.012894 1.741837 1.472015 0.018017 -0.040113 2.069380 0.381403 1.684117 -0.000008 47 H 0.496617 5.831579 12.285627 0.123568 0.967686 0.71781867E+01 0.69242737E+02 1.678119 1.617665 -0.981217 2.426851 0.997134 3.504856 10.033721 0.464465 1.367079 -0.690707 -0.028814 0.003017 0.028308 0.040505 0.007764 -0.015374 0.007871 -0.003740 -0.020574 -0.022868 0.009161 0.013708 1.696190 1.783035 0.036853 -0.380517 1.517519 0.034105 1.788016 -0.000008 48 H 5.164480 9.802942 7.036898 0.102808 1.091357 0.81800615E+01 0.81911670E+02 1.838007 1.738798 -1.333775 2.248529 0.993447 3.866182 11.451611 0.441310 1.386031 -0.685102 -0.036947 0.019764 0.017653 0.045468 -0.006704 -0.007865 0.008076 0.005037 0.007541 -0.009547 -0.005938 0.015485 1.876864 2.036763 -0.252599 -0.347084 1.790771 0.222342 1.803058 -0.000005 49 H 0.000040 10.153435 5.600359 0.104117 1.133642 0.84190717E+01 0.84447201E+02 1.848276 1.736539 -1.305562 2.260410 0.994601 3.766123 10.965319 0.454620 1.343186 -0.694319 0.037540 0.025891 -0.009720 0.046627 0.009466 0.002713 0.000959 0.010326 -0.031935 -0.010996 -0.005404 0.016400 1.888776 2.175050 0.459294 -0.191849 1.981662 -0.074497 1.509616 -0.000002 50 H 6.891792 6.673710 5.300187 0.121368 1.016324 0.76744578E+01 0.75405869E+02 1.735069 1.672084 -1.263242 2.284906 0.995709 3.687197 10.712812 0.456298 1.366155 -0.689648 0.001973 -0.037833 -0.006602 0.038455 -0.001643 0.001011 0.004937 -0.024281 -0.008751 -0.011043 -0.003987 0.015030 1.747339 1.590358 0.028549 -0.006426 2.112634 0.213043 1.539024 0.000003 51 H 1.308936 9.029666 8.915120 0.122292 1.038545 0.75633183E+01 0.73538533E+02 1.725651 1.637343 -0.994365 2.425597 0.997956 3.426894 9.685579 0.473920 1.329224 -0.699156 0.041231 0.027076 -0.019509 0.053044 0.009969 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74.094512 0.688366 0.374962 -1.121379 0.173001 0.043281 -0.140226 0.226860 0.043560 0.107559 0.072392 -0.170262 -0.187674 -0.167769 -0.004319 0.172088 8.031594 8.125754 0.600751 -1.516649 9.014355 1.960514 6.954673 -0.000014 167 N -0.267493 8.583392 10.057061 0.198799 23.765411 0.29581116E+03 0.61869255E+04 6.875277 5.488042 0.020379 2.119659 0.999377 21.359221 54.131980 0.766998 0.381814 -1.110270 -0.041379 -0.006880 0.036992 0.055929 0.034797 -0.029825 0.066136 -0.040908 0.015524 -0.087233 0.008894 0.078338 7.725401 6.097348 -0.697188 -1.787510 9.209764 4.009303 7.869092 -0.000006 168 N 1.789656 4.099518 6.403534 -0.191757 35.011171 0.53065632E+03 0.12908774E+05 8.928306 7.464676 -0.036542 2.007802 0.999085 28.049470 77.921935 0.639432 0.393768 -1.096276 0.012612 -0.120354 -0.062257 0.136089 0.001157 0.035012 -0.033841 0.102212 -0.017925 -0.069783 -0.001968 0.071752 9.744780 11.217005 -0.648235 2.410511 11.011347 1.560939 7.005989 -0.000006 169 N 4.049525 3.983603 13.070363 -0.277763 33.726909 0.57927975E+03 0.14391651E+05 8.678102 7.788381 -0.025525 1.994690 0.998671 29.213188 81.787489 0.627836 0.392679 -1.097966 0.043655 -0.037693 -0.090397 0.107230 0.051819 0.012152 -0.007167 0.002374 -0.196615 -0.069317 -0.015376 0.084693 9.159230 9.104459 -0.328867 -2.545758 8.692898 2.576167 9.680334 -0.000007 170 N 5.563664 3.776194 11.412983 -0.285213 29.655940 0.50095847E+03 0.11887788E+05 7.737890 7.077485 0.969256 2.316764 0.999722 27.938284 74.094507 0.688366 0.374962 -1.121379 -0.173000 -0.043281 0.140226 0.226860 0.043560 0.107559 0.072392 -0.170262 -0.187674 -0.167769 -0.004319 0.172088 8.031594 8.125754 0.600751 -1.516649 9.014354 1.960514 6.954673 -0.000014 171 N 4.653946 2.767437 11.383823 0.198799 23.765409 0.29581113E+03 0.61869247E+04 6.875277 5.488042 0.020379 2.119659 0.999377 21.359220 54.131979 0.766998 0.381814 -1.110270 0.041379 0.006880 -0.036992 0.055929 0.034797 -0.029825 0.066136 -0.040908 0.015524 -0.087233 0.008894 0.078338 7.725401 6.097348 -0.697188 -1.787510 9.209764 4.009303 7.869092 -0.000006 172 N 2.596797 7.251311 15.037350 -0.191757 35.011175 0.53065639E+03 0.12908776E+05 8.928307 7.464677 -0.036542 2.007802 0.999085 28.049472 77.921942 0.639432 0.393768 -1.096276 -0.012612 0.120354 0.062257 0.136089 0.001157 0.035012 -0.033841 0.102212 -0.017925 -0.069783 -0.001968 0.071752 9.744781 11.217005 -0.648236 2.410511 11.011348 1.560939 7.005990 -0.000006 173 O -0.163061 5.237170 15.331947 -0.596996 36.111694 0.59148852E+03 0.14564050E+05 8.616587 7.545333 0.522848 2.193162 0.997131 28.789735 76.614418 0.689173 0.360946 -1.137335 0.017570 -0.017394 -0.015689 0.029282 -0.004109 0.040766 0.010847 -0.123890 0.091071 -0.091229 0.036524 0.054705 9.266596 7.364014 2.487645 0.042182 13.458717 1.771900 6.977057 -0.000000 174 O 0.815955 3.454118 14.504758 -0.570197 33.874352 0.55687062E+03 0.13495492E+05 8.225183 7.280494 0.668772 2.254120 0.997940 28.033629 73.815402 0.708065 0.356943 -1.141439 0.005827 0.047620 0.027435 0.055266 -0.027787 -0.006709 -0.015577 0.084099 0.039872 -0.060876 0.016985 0.043892 8.878783 12.276658 -0.203802 -3.272057 6.435888 0.523117 7.923803 -0.000005 175 O 3.786375 4.792384 16.938298 -0.607716 36.440785 0.60214943E+03 0.14949776E+05 8.733507 7.660174 0.325085 2.119409 0.997989 29.400419 79.548122 0.675105 0.365430 -1.129517 -0.025545 -0.030584 -0.003419 0.039995 -0.021131 0.043359 -0.010058 -0.065692 -0.016613 -0.064094 0.010869 0.053225 9.237556 8.281220 -2.701270 -0.676924 13.099840 0.346133 6.331610 0.000011 176 O 3.081060 2.821383 17.251335 -0.586995 35.605274 0.54309282E+03 0.13136001E+05 8.601618 7.246138 0.322142 2.128937 0.997741 28.623061 76.363337 0.698468 0.362552 -1.132101 -0.008105 0.053358 -0.029884 0.061691 0.032676 0.018540 -0.002942 0.068878 0.014540 -0.051612 0.000787 0.050824 9.416976 12.982667 2.329942 -3.791165 8.040247 -1.572299 7.228014 0.000024 177 O 4.549514 6.113659 6.108937 -0.596996 36.111702 0.59148869E+03 0.14564055E+05 8.616589 7.545334 0.522847 2.193162 0.997131 28.789739 76.614431 0.689173 0.360946 -1.137335 -0.017571 0.017394 0.015689 0.029282 -0.004109 0.040766 0.010847 -0.123890 0.091071 -0.091229 0.036524 0.054705 9.266597 7.364015 2.487646 0.042182 13.458718 1.771900 6.977058 -0.000000 178 O 3.570498 7.896711 6.936126 -0.570197 33.874349 0.55687055E+03 0.13495490E+05 8.225182 7.280494 0.668773 2.254120 0.997940 28.033628 73.815397 0.708065 0.356943 -1.141439 -0.005827 -0.047620 -0.027435 0.055266 -0.027787 -0.006709 -0.015577 0.084098 0.039871 -0.060876 0.016985 0.043892 8.878782 12.276657 -0.203802 -3.272056 6.435887 0.523117 7.923803 -0.000005 179 O 0.600078 6.558445 4.502586 -0.607717 36.440790 0.60214952E+03 0.14949779E+05 8.733508 7.660175 0.325085 2.119409 0.997989 29.400421 79.548129 0.675105 0.365430 -1.129517 0.025545 0.030584 0.003419 0.039995 -0.021131 0.043359 -0.010058 -0.065692 -0.016612 -0.064094 0.010869 0.053225 9.237557 8.281221 -2.701270 -0.676924 13.099841 0.346133 6.331610 0.000011 180 O 1.305393 8.529446 4.189549 -0.586995 35.605277 0.54309286E+03 0.13136002E+05 8.601618 7.246139 0.322142 2.128937 0.997741 28.623062 76.363341 0.698468 0.362552 -1.132101 0.008105 -0.053358 0.029884 0.061691 0.032676 0.018540 -0.002942 0.068877 0.014539 -0.051612 0.000787 0.050824 9.416976 12.982667 2.329942 -3.791165 8.040247 -1.572299 7.228015 0.000024 181 O 4.223173 0.022659 6.108937 -0.597685 36.124888 0.59181949E+03 0.14573624E+05 8.616917 7.546024 0.520288 2.192076 0.997224 28.800384 76.635970 0.689365 0.360810 -1.137490 0.017547 0.016651 0.016078 0.029046 0.004192 -0.041066 0.011113 -0.122452 0.092754 -0.090984 0.036295 0.054689 9.266753 7.364558 -2.487414 -0.041452 13.458297 1.771506 6.977403 -0.000000 182 O 5.202201 1.805711 6.936126 -0.570442 33.893959 0.55731632E+03 0.13509085E+05 8.228758 7.283658 0.670678 2.254454 0.997934 28.043754 73.851306 0.707870 0.356967 -1.141412 0.006358 -0.047146 -0.027864 0.055132 0.026090 0.006651 -0.015396 0.083686 0.039768 -0.059731 0.016874 0.042857 8.882688 12.281767 0.204191 3.273651 6.438956 0.523867 7.927341 -0.000005 183 O -0.600014 0.467445 4.502586 -0.607891 36.432831 0.60197452E+03 0.14944159E+05 8.731577 7.658582 0.324909 2.119370 0.998008 29.397947 79.534742 0.675247 0.365384 -1.129567 -0.026246 0.030067 0.003858 0.040097 0.020834 -0.043051 -0.009701 -0.064996 -0.015964 -0.063576 0.011111 0.052465 9.235446 8.279707 2.701259 0.676518 13.096488 0.345709 6.330143 0.000011 184 O 7.467267 2.438446 4.189549 -0.585957 35.577310 0.54253180E+03 0.13119008E+05 8.597430 7.242547 0.325156 2.130036 0.997661 28.608613 76.314214 0.698621 0.362567 -1.132092 -0.007819 -0.053918 0.030246 0.062315 -0.033004 -0.018700 -0.002798 0.068829 0.013372 -0.051628 0.000379 0.051249 9.412379 12.976914 -2.329386 3.789344 8.035552 -1.571510 7.224671 0.000024 185 O 0.163280 11.328170 15.331947 -0.597685 36.124891 0.59181955E+03 0.14573626E+05 8.616918 7.546025 0.520287 2.192076 0.997224 28.800385 76.635975 0.689365 0.360810 -1.137490 -0.017547 -0.016651 -0.016078 0.029046 0.004192 -0.041066 0.011113 -0.122452 0.092754 -0.090983 0.036295 0.054689 9.266753 7.364558 -2.487415 -0.041452 13.458298 1.771507 6.977404 -0.000000 186 O -0.815748 9.545118 14.504758 -0.570442 33.893955 0.55731623E+03 0.13509082E+05 8.228757 7.283657 0.670678 2.254454 0.997934 28.043753 73.851300 0.707870 0.356967 -1.141412 -0.006358 0.047146 0.027865 0.055132 0.026090 0.006651 -0.015396 0.083686 0.039768 -0.059731 0.016874 0.042857 8.882687 12.281765 0.204191 3.273651 6.438955 0.523867 7.927340 -0.000005 187 O 4.986467 10.883384 16.938298 -0.607891 36.432833 0.60197455E+03 0.14944159E+05 8.731578 7.658582 0.324909 2.119369 0.998008 29.397948 79.534745 0.675247 0.365384 -1.129567 0.026246 -0.030067 -0.003858 0.040097 0.020834 -0.043051 -0.009701 -0.064996 -0.015964 -0.063576 0.011111 0.052465 9.235446 8.279707 2.701259 0.676519 13.096488 0.345709 6.330143 0.000011 188 O -3.080814 8.912383 17.251335 -0.585957 35.577300 0.54253162E+03 0.13119002E+05 8.597429 7.242545 0.325156 2.130036 0.997662 28.608609 76.314199 0.698621 0.362567 -1.132092 0.007819 0.053918 -0.030246 0.062315 -0.033004 -0.018700 -0.002798 0.068829 0.013372 -0.051628 0.000379 0.051249 9.412377 12.976911 -2.329386 3.789343 8.035551 -1.571510 7.224670 0.000024 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000643 The total net atomic charge of the unit cell is -0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 2490 The rms potential error without charges in kcal/mol is= 6.48216 The rms potential error with partial charges in kcal/mol is= 0.49522 The RRMSE value at monopole order= 0.07640 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.51290 The RRMSE value at monopole order with cloud penetration is= 0.07913 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.27941 The RRMSE value at dipole order= 0.04310 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.30368 The RRMSE value at dipole order with cloud penetration= 0.04685 ****************************************************** 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.