152 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 17.141000 0.000000 0.000000 }, { 8.570513 21.450608 0.000000 }, { 8.570475 8.671016 19.619957 }] Co 33.321064 29.260748 19.059219 0.888180 Co 16.180069 15.921688 10.370717 0.902465 Co 18.101919 14.199936 9.249240 0.903387 Co 0.960924 0.860876 0.560738 0.888567 H 22.074188 20.386675 2.878248 0.119170 H 23.742003 22.681522 6.507940 0.125500 H 20.841747 20.449789 4.836319 0.128504 H 24.890453 22.698461 4.512590 0.121314 H 20.982303 24.049070 6.384334 0.126059 H 12.507779 4.546419 7.641973 0.106864 H 13.503679 16.124745 6.931731 0.118991 H 15.171502 13.829898 3.302039 0.124699 H 12.271244 16.061631 4.973659 0.127316 H 16.319946 13.812959 5.297388 0.121540 H 12.411800 12.462350 3.425644 0.125031 H 12.507791 10.514393 2.168005 0.107843 H 20.778319 17.263343 7.673365 0.118911 H 19.110501 21.510912 8.305128 0.124682 H 22.010759 19.079817 6.939579 0.127289 H 17.962052 19.692700 9.127204 0.121487 H 21.870200 21.950661 9.605931 0.125032 H 21.774210 23.888394 10.879266 0.107843 H 12.207829 19.248077 2.136613 0.119143 H 10.540008 15.000508 1.504851 0.125476 H 13.440264 17.431603 2.870400 0.128484 H 9.391563 16.818720 0.682775 0.121264 H 13.299710 14.560759 0.204048 0.126075 H 21.774197 21.294042 18.550669 0.106843 H 12.207800 9.734949 16.741709 0.119135 H 10.539985 7.440102 13.112017 0.125475 H 13.440241 9.671835 14.783638 0.128485 H 9.391535 7.423163 15.107367 0.121272 H 13.299685 6.072554 13.235623 0.126071 H 21.774209 25.575205 11.977984 0.106870 H 20.778309 13.996879 12.688226 0.118918 H 19.110486 16.291726 16.317918 0.124681 H 22.010744 14.059993 14.646298 0.127284 H 17.962042 16.308665 14.322569 0.121481 H 21.870188 17.659274 16.194313 0.125039 H 21.774197 19.607231 17.451952 0.107845 H 13.503669 12.858281 11.946592 0.118983 H 15.171487 8.610712 11.314829 0.124698 H 12.271229 11.041807 12.680378 0.127318 H 16.319936 10.428924 10.492753 0.121542 H 12.411788 8.170963 10.014026 0.125026 H 12.507778 6.233230 8.740691 0.107842 H 22.074159 10.873547 17.483344 0.119181 H 23.741980 15.121116 18.115106 0.125500 H 20.841724 12.690021 16.749557 0.128506 H 24.890425 13.302904 18.937182 0.121308 H 20.982278 15.560865 19.415909 0.126063 H 12.507791 8.827582 1.069288 0.106837 C 24.365941 21.468087 2.173695 0.593227 C 22.394724 20.864576 3.606737 -0.091553 C 23.392327 22.239349 5.768071 -0.200656 C 23.603165 21.540135 3.503536 -0.040937 C 21.659030 20.891810 4.782757 -0.198416 C 24.088082 22.232104 4.582437 -0.082621 C 22.149604 21.578877 5.868525 0.200958 C 21.175995 24.001700 7.291561 -0.189343 C 12.639763 3.730637 8.065176 -0.131955 C 15.795429 15.043333 7.636283 0.594843 C 13.824216 15.646844 6.203242 -0.090212 C 14.821825 14.272071 4.041907 -0.198815 C 15.032656 14.971285 6.306443 -0.040989 C 13.088526 15.619610 5.027222 -0.198290 C 15.517576 14.279316 5.227541 -0.084571 C 13.579103 14.932543 3.941453 0.201989 C 12.605495 12.509720 2.518418 -0.187979 C 12.639778 11.330175 1.744803 -0.133380 C 18.486565 17.056060 8.947289 0.595032 C 20.457782 18.122842 7.816002 -0.090272 C 19.460177 20.655446 8.199769 -0.198873 C 19.249341 18.301531 8.475625 -0.041030 C 21.193476 19.209505 7.365528 -0.198374 C 18.764423 19.568070 8.672413 -0.084635 C 20.702901 20.480343 7.555057 0.201983 C 21.676508 22.761313 9.195874 -0.187968 C 21.642226 23.945714 9.962033 -0.133360 C 9.916079 19.455360 0.862690 0.593477 C 11.887292 18.388578 1.993976 -0.091505 C 10.889684 15.855974 1.610210 -0.200688 C 10.678852 18.209889 1.334353 -0.040800 C 12.622982 17.301915 2.444450 -0.198455 C 10.193933 16.943350 1.137565 -0.082698 C 12.132406 16.031077 2.254922 0.200853 C 13.106016 13.750107 0.614105 -0.189316 C 21.642209 21.236722 19.467902 -0.131892 C 9.916047 8.653537 17.446262 0.593464 C 11.887264 9.257048 16.013220 -0.091520 C 10.889661 7.882275 13.851886 -0.200685 C 10.678823 8.581489 16.116421 -0.040844 C 12.622958 9.229814 14.837200 -0.198454 C 10.193906 7.889520 15.037520 -0.082694 C 12.132384 8.542747 13.751432 0.200868 C 13.105993 6.119924 12.328396 -0.189314 C 21.642225 26.390987 11.554781 -0.131941 C 18.486559 15.078291 11.983674 0.595049 C 20.457772 14.474780 13.416715 -0.090268 C 19.460163 15.849553 15.578050 -0.198850 C 19.249332 15.150339 13.313514 -0.041016 C 21.193462 14.502014 14.592735 -0.198320 C 18.764412 15.842308 14.392416 -0.084641 C 20.702885 15.189081 15.678504 0.201911 C 21.676493 17.611904 17.101539 -0.187957 C 21.642210 18.791449 17.875154 -0.133361 C 15.795423 13.065564 10.672668 0.594858 C 13.824206 11.998782 11.803955 -0.090217 C 14.821811 9.466178 11.420188 -0.198842 C 15.032647 11.820093 11.144332 -0.041000 C 13.088512 10.912119 12.254429 -0.198349 C 15.517565 10.553554 10.947544 -0.084562 C 13.579087 9.641281 12.064900 0.202052 C 12.605480 7.360311 10.424083 -0.187987 C 12.639762 6.175910 9.657924 -0.133379 C 24.365909 10.666264 18.757267 0.593227 C 22.394696 11.733046 17.625981 -0.091544 C 23.392304 14.265650 18.009747 -0.200658 C 23.603136 11.911735 18.285604 -0.040896 C 21.659006 12.819709 17.175507 -0.198412 C 24.088055 13.178274 18.482392 -0.082621 C 22.149582 14.090547 17.365035 0.200948 C 21.175972 16.371517 19.005852 -0.189347 C 12.639779 8.884902 0.152055 -0.131905 C 21.426252 22.801967 7.866229 0.204226 C 21.426251 25.164707 9.405219 0.067457 C 12.855755 13.709453 1.943749 0.204203 C 12.855756 11.346713 0.404760 0.067459 C 12.855736 7.319657 11.753728 0.204214 C 12.855737 4.956917 10.214738 0.067464 C 21.426233 16.412171 17.676208 0.204215 C 21.426232 18.774911 19.215197 0.067450 N 21.426252 21.617283 7.094576 -0.178091 N 12.855755 14.894137 2.715402 -0.177999 N 12.855736 8.504341 12.525381 -0.178030 N 21.426233 15.227487 16.904555 -0.178060 O 23.887880 20.780979 1.255285 -0.525476 O 25.439482 22.160138 2.157803 -0.552477 O 15.317365 15.730441 8.554694 -0.529854 O 16.868969 14.351282 7.652176 -0.554396 O 18.964627 15.938280 8.690071 -0.530399 O 17.413023 17.321274 9.586703 -0.554492 O 10.394142 20.573140 1.119907 -0.526862 O 8.842539 19.190146 0.223275 -0.552693 O 10.394108 9.340645 18.364672 -0.526654 O 8.842506 7.961486 17.462154 -0.552663 O 18.964623 14.391183 11.065263 -0.530501 O 17.413019 15.770342 11.967781 -0.554511 O 15.317361 14.183344 10.929886 -0.529828 O 16.868965 12.800350 10.033254 -0.554487 O 23.887846 9.548484 18.500050 -0.525600 O 25.439449 10.931478 19.396682 -0.552505 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 Co 33.321064 29.260748 19.059219 0.888180 113.723514 0.21223240E+04 0.68856812E+05 17.873124 14.009308 0.685102 2.074142 0.996585 46.796607 123.992457 0.544400 0.346779 -1.199921 -0.148908 -0.131098 -0.085265 0.215940 -0.034792 -0.023674 -0.057915 0.006917 0.093524 -0.082293 0.013098 0.069196 24.854634 22.630585 -8.488297 -5.528636 23.768523 -4.974431 28.164793 2.741831 2 Co 16.180069 15.921688 10.370717 0.902465 112.515950 0.20932166E+04 0.67668219E+05 17.747087 13.908724 0.732843 2.088738 0.996786 46.541082 123.033059 0.546693 0.346571 -1.200282 -0.141059 0.128525 0.083813 0.208424 0.023160 0.014460 -0.087153 -0.058266 0.214433 -0.091282 -0.036653 0.127935 24.680513 22.467354 8.431418 5.491961 23.604029 -4.939444 27.970155 2.787425 3 Co 18.101919 14.199936 9.249240 0.903387 112.313534 0.20889684E+04 0.67495501E+05 17.726739 13.895086 0.733186 2.089243 0.996778 46.499648 122.884811 0.546942 0.346595 -1.200281 0.142869 -0.127250 -0.082938 0.208525 0.089379 0.057923 0.018482 0.046587 -0.078233 -0.088753 -0.038267 0.127020 24.648791 22.440616 8.418817 5.483621 23.572726 -4.932860 27.933031 2.786586 4 Co 0.960924 0.860876 0.560738 0.888567 113.530470 0.21183280E+04 0.68684694E+05 17.838522 13.983885 0.693451 2.076687 0.996596 46.812634 123.937053 0.545689 0.346173 -1.200622 0.148570 0.129305 0.084111 0.214167 -0.069715 -0.046271 -0.008015 0.065444 -0.052353 -0.084825 -0.012067 0.096892 24.803391 22.583333 -8.469428 -5.516131 23.720498 -4.963061 28.106342 2.745844 5 H 22.074188 20.386675 2.878248 0.119170 1.130418 0.81154814E+01 0.78281295E+02 1.660684 1.565825 -0.888287 2.461352 0.999040 3.175195 8.222001 0.560478 1.132932 -0.746504 -0.015377 -0.022420 -0.030924 0.041175 0.012879 0.003081 0.008716 0.008113 0.005023 -0.016065 -0.000703 0.016768 1.706763 1.508000 0.136943 0.046153 1.507961 0.320308 2.104326 0.000112 6 H 23.742003 22.681522 6.507940 0.125500 1.172863 0.86095995E+01 0.84715020E+02 1.741748 1.644211 -0.935070 2.440384 0.998689 3.247649 8.636415 0.528646 1.177507 -0.735573 0.019969 0.017963 0.026947 0.038047 0.016079 0.001955 0.006126 0.013574 0.013606 -0.020389 0.003153 0.017236 1.803383 1.598703 0.118879 0.056355 1.611042 0.414771 2.200406 0.000043 7 H 20.841747 20.449789 4.836319 0.128504 1.161913 0.84543312E+01 0.82731900E+02 1.724378 1.624077 -0.937675 2.441327 0.998651 3.217313 8.506165 0.534992 1.169944 -0.737451 -0.031843 -0.018165 -0.003508 0.036827 0.011774 0.000991 0.011611 0.014778 0.004498 -0.019424 0.002803 0.016621 1.794395 2.122554 0.432709 -0.202681 1.598181 -0.077034 1.662449 0.000027 8 H 24.890453 22.698461 4.512590 0.121314 1.135457 0.81414488E+01 0.78612362E+02 1.669294 1.571560 -0.866866 2.472562 0.999177 3.162665 8.199834 0.557603 1.137605 -0.745567 0.034525 0.021480 -0.002573 0.040743 0.014011 0.001870 0.006615 0.009916 -0.000314 -0.016054 -0.000626 0.016680 1.716167 2.047590 0.338186 -0.242323 1.512896 -0.031831 1.588015 0.000098 9 H 20.982303 24.049070 6.384334 0.126059 1.164948 0.84977873E+01 0.83223807E+02 1.726875 1.628161 -0.919754 2.449657 0.998820 3.205942 8.466200 0.534619 1.169823 -0.737824 -0.009891 0.004696 -0.035985 0.037614 -0.000684 0.009120 -0.004627 -0.023500 0.032044 -0.019835 0.004121 0.015714 1.796402 1.386646 -0.042662 0.122814 1.619552 0.107917 2.383008 -0.000040 10 H 12.507779 4.546419 7.641973 0.106864 1.140286 0.80782165E+01 0.77873676E+02 1.668854 1.559065 -0.842069 2.472851 0.999194 3.240132 8.402155 0.563102 1.128351 -0.746863 -0.003741 0.031678 -0.018053 0.036652 -0.001737 0.005192 -0.004510 -0.025599 0.031116 -0.018939 0.004390 0.014549 1.738438 1.279582 -0.100203 0.049806 2.299607 -0.079775 1.636125 -0.000014 11 H 13.503679 16.124745 6.931731 0.118991 1.133276 0.81409764E+01 0.78600385E+02 1.664867 1.569391 -0.890705 2.460564 0.999042 3.177321 8.235296 0.559166 1.134534 -0.746131 -0.015356 0.022442 0.030894 0.041157 -0.012714 -0.003282 0.008774 0.008008 0.005476 -0.015932 -0.000840 0.016772 1.711271 1.511469 -0.137529 -0.046335 1.511494 0.321860 2.110849 0.000119 12 H 15.171502 13.829898 3.302039 0.124699 1.178295 0.86578149E+01 0.85308099E+02 1.747045 1.648718 -0.942450 2.436688 0.998660 3.254935 8.661697 0.527969 1.177377 -0.735596 0.020152 -0.018210 -0.027010 0.038305 -0.016159 -0.001992 0.006002 0.013709 0.013750 -0.020471 0.003195 0.017276 1.809153 1.603218 -0.119559 -0.056838 1.615792 0.417189 2.208451 0.000036 13 H 12.271244 16.061631 4.973659 0.127316 1.164923 0.84809027E+01 0.83049789E+02 1.726695 1.626116 -0.939045 2.440436 0.998705 3.221905 8.518840 0.534955 1.169209 -0.737631 -0.032533 0.018557 0.003384 0.037606 -0.011651 -0.001029 0.011589 0.014696 0.004732 -0.019318 0.002797 0.016521 1.796890 2.125798 -0.433682 0.203192 1.600224 -0.077208 1.664647 0.000040 14 H 16.319946 13.812959 5.297388 0.121540 1.134299 0.81315598E+01 0.78482202E+02 1.666725 1.569447 -0.867854 2.472092 0.999207 3.163079 8.195405 0.558674 1.135927 -0.745945 0.034353 -0.021558 0.002589 0.040640 -0.013913 -0.002015 0.006579 0.009655 -0.000808 -0.015800 -0.000879 0.016678 1.713382 2.043682 -0.337068 0.241578 1.510711 -0.031651 1.585755 0.000130 15 H 12.411800 12.462350 3.425644 0.125031 1.171420 0.85562203E+01 0.83951176E+02 1.734595 1.634827 -0.928667 2.445580 0.998738 3.213265 8.497163 0.532928 1.171366 -0.737481 -0.009780 -0.004728 0.036118 0.037716 0.000568 -0.009252 -0.004690 -0.023736 0.032055 -0.020026 0.004213 0.015812 1.804821 1.391801 0.042949 -0.123801 1.626393 0.108864 2.396270 -0.000031 16 H 12.507791 10.514393 2.168005 0.107843 1.139824 0.80772806E+01 0.77890541E+02 1.671452 1.561436 -0.849314 2.470901 0.999126 3.237482 8.406596 0.561141 1.131917 -0.746004 -0.003895 -0.031147 0.017951 0.036160 0.001802 -0.005054 -0.004491 -0.025641 0.030724 -0.018860 0.004406 0.014453 1.741205 1.281322 0.100375 -0.049904 2.303481 -0.079708 1.638811 -0.000013 17 H 20.778319 17.263343 7.673365 0.118911 1.133945 0.81469106E+01 0.78670497E+02 1.665303 1.569783 -0.891938 2.459881 0.999033 3.178586 8.238729 0.559203 1.134273 -0.746188 0.015300 -0.037297 -0.008148 0.041129 -0.008063 -0.010282 0.003577 -0.003998 -0.031041 -0.015915 -0.000866 0.016781 1.711722 1.511854 -0.098013 -0.107107 2.251563 -0.004928 1.371751 0.000126 18 H 19.110501 21.510912 8.305128 0.124682 1.178493 0.86596911E+01 0.85331568E+02 1.747267 1.648916 -0.942557 2.436615 0.998659 3.255255 8.662921 0.527926 1.177405 -0.735589 -0.020147 0.032059 0.005755 0.038299 -0.008350 -0.013981 -0.001033 -0.002210 -0.034019 -0.020473 0.003196 0.017277 1.809389 1.603413 -0.100321 -0.086398 2.420461 0.061731 1.404293 0.000030 19 H 22.010759 19.079817 6.939579 0.127289 1.165112 0.84827100E+01 0.83072609E+02 1.726947 1.626341 -0.939090 2.440391 0.998704 3.222209 8.520140 0.534888 1.169283 -0.737613 0.032517 -0.010606 -0.015607 0.037595 -0.005646 -0.010243 0.004207 -0.002011 -0.045365 -0.019322 0.002805 0.016517 1.797161 2.126133 0.010548 -0.478909 1.597269 -0.075814 1.668082 0.000046 20 H 17.962052 19.692700 9.127204 0.121487 1.134717 0.81352475E+01 0.78525862E+02 1.666994 1.569684 -0.868650 2.471644 0.999201 3.163976 8.197866 0.558701 1.135756 -0.745981 -0.034265 0.006368 0.020871 0.040623 -0.007564 -0.011977 0.002696 0.000927 -0.025988 -0.015799 -0.000887 0.016686 1.713671 2.044043 0.084752 -0.406052 1.550354 -0.049078 1.546617 0.000112 21 H 21.870200 21.950661 9.605931 0.125032 1.171356 0.85556258E+01 0.83943720E+02 1.734517 1.634759 -0.928756 2.445545 0.998736 3.213178 8.496796 0.532946 1.171350 -0.737485 0.009774 -0.031128 0.018925 0.037718 -0.008231 0.004259 -0.004698 -0.023747 0.032020 -0.020024 0.004210 0.015814 1.804734 1.391747 -0.095866 0.089323 2.350844 -0.211351 1.671612 -0.000036 22 H 21.774210 23.888394 10.879266 0.107843 1.139790 0.80769616E+01 0.77886405E+02 1.671392 1.561384 -0.849286 2.470916 0.999126 3.237421 8.406278 0.561164 1.131886 -0.746012 0.003890 -0.003828 0.035746 0.036160 -0.003892 0.003690 -0.003965 -0.024446 0.034308 -0.018859 0.004405 0.014454 1.741136 1.281282 -0.005070 0.111976 1.688402 0.192070 2.253723 -0.000015 23 H 12.207829 19.248077 2.136613 0.119143 1.130748 0.81183642E+01 0.78315180E+02 1.660880 1.565997 -0.889225 2.460850 0.999034 3.175838 8.223685 0.560511 1.132778 -0.746538 0.015360 0.037341 0.008041 0.041169 0.008021 0.010517 0.003506 -0.003783 -0.030798 -0.016040 -0.000748 0.016788 1.706972 1.508180 0.097573 0.106626 2.244034 -0.004876 1.368701 0.000088 24 H 10.540008 15.000508 1.504851 0.125476 1.173047 0.86113323E+01 0.84736794E+02 1.741969 1.644407 -0.935076 2.440357 0.998688 3.247944 8.637594 0.528597 1.177551 -0.735562 -0.019971 -0.031901 -0.005548 0.038043 0.008285 0.013921 -0.000898 -0.002322 -0.034092 -0.020391 0.003154 0.017237 1.803624 1.598894 0.099598 0.085970 2.411185 0.061315 1.400792 0.000046 25 H 13.440264 17.431603 2.870400 0.128484 1.162096 0.84559623E+01 0.82751765E+02 1.724543 1.624218 -0.937760 2.441259 0.998650 3.217605 8.507108 0.534977 1.169922 -0.737455 0.031834 0.010560 0.015194 0.036821 0.005665 0.010365 0.004252 -0.001882 -0.045467 -0.019427 0.002807 0.016620 1.794578 2.122790 -0.010477 0.477792 1.595132 -0.075636 1.665812 0.000023 26 H 9.391563 16.818720 0.682775 0.121264 1.136081 0.81471341E+01 0.78681969E+02 1.669964 1.572151 -0.867616 2.472155 0.999171 3.163708 8.203639 0.557469 1.137667 -0.745548 -0.034471 -0.006339 -0.020731 0.040721 0.007426 0.012083 0.002628 0.000905 -0.026795 -0.016051 -0.000627 0.016678 1.716878 2.048493 -0.085015 0.407532 1.552835 -0.049251 1.549305 0.000110 27 H 13.299710 14.560759 0.204048 0.126075 1.164821 0.84966309E+01 0.83209448E+02 1.726733 1.628037 -0.919709 2.449693 0.998820 3.205753 8.465479 0.534647 1.169804 -0.737829 0.009887 0.031017 -0.018842 0.037614 0.008065 -0.004312 -0.004700 -0.023651 0.031590 -0.019835 0.004115 0.015720 1.796247 1.386550 0.095077 -0.088657 2.337829 -0.209602 1.664361 -0.000040 28 H 21.774197 21.294042 18.550669 0.106843 1.140359 0.80788168E+01 0.77880813E+02 1.668920 1.559119 -0.842138 2.472816 0.999194 3.240200 8.402370 0.563094 1.128346 -0.746865 0.003742 0.003720 -0.036280 0.036662 0.004044 -0.003686 -0.004055 -0.024562 0.034212 -0.018936 0.004386 0.014550 1.738508 1.279621 0.005050 -0.111800 1.685600 0.191612 2.250302 -0.000015 29 H 12.207800 9.734949 16.741709 0.119135 1.130756 0.81184249E+01 0.78315525E+02 1.660844 1.565969 -0.889275 2.460821 0.999032 3.175879 8.223646 0.560537 1.132728 -0.746550 0.015362 0.022448 0.030899 0.041166 0.012864 0.003082 0.008752 0.008093 0.004813 -0.016042 -0.000746 0.016788 1.706930 1.508148 0.136965 0.046151 1.508099 0.320344 2.104544 0.000089 30 H 10.539985 7.440102 13.112017 0.125475 1.173035 0.86112247E+01 0.84735419E+02 1.741953 1.644393 -0.935101 2.440346 0.998688 3.247928 8.637518 0.528601 1.177546 -0.735563 -0.019969 -0.017970 -0.026938 0.038044 0.016082 0.001951 0.006127 0.013574 0.013597 -0.020391 0.003154 0.017237 1.803605 1.598880 0.118892 0.056345 1.611218 0.414845 2.200716 0.000046 31 H 13.440241 9.671835 14.783638 0.128485 1.162081 0.84558289E+01 0.82750172E+02 1.724534 1.624209 -0.937755 2.441263 0.998650 3.217578 8.507035 0.534976 1.169928 -0.737454 0.031834 0.018166 0.003516 0.036821 0.011771 0.000992 0.011614 0.014778 0.004518 -0.019426 0.002806 0.016620 1.794568 2.122779 0.432777 -0.202718 1.598324 -0.077049 1.662601 0.000023 32 H 9.391535 7.423163 15.107367 0.121272 1.136025 0.81466527E+01 0.78676516E+02 1.669955 1.572142 -0.867506 2.472217 0.999172 3.163583 8.203395 0.557448 1.137720 -0.745535 -0.034475 -0.021526 0.002585 0.040726 0.014054 0.001903 0.006552 0.009793 -0.000145 -0.016050 -0.000626 0.016676 1.716871 2.048487 0.338385 -0.242500 1.513454 -0.031851 1.588671 0.000110 33 H 13.299685 6.072554 13.235623 0.126071 1.164849 0.84968601E+01 0.83212182E+02 1.726753 1.628052 -0.919722 2.449684 0.998820 3.205795 8.465591 0.534649 1.169794 -0.737831 0.009887 -0.004697 0.035988 0.037616 -0.000683 0.009118 -0.004629 -0.023497 0.032045 -0.019833 0.004118 0.015715 1.796269 1.386562 -0.042658 0.122802 1.619429 0.107902 2.382816 -0.000041 34 H 21.774209 25.575205 11.977984 0.106870 1.140223 0.80776434E+01 0.77866607E+02 1.668779 1.559000 -0.842022 2.472880 0.999194 3.240017 8.401716 0.563119 1.128337 -0.746867 0.003738 -0.031679 0.018055 0.036654 -0.001736 0.005191 -0.004511 -0.025598 0.031115 -0.018938 0.004389 0.014549 1.738354 1.279534 -0.100199 0.049804 2.299478 -0.079780 1.636049 -0.000015 35 H 20.778309 13.996879 12.688226 0.118918 1.133937 0.81468590E+01 0.78670098E+02 1.665318 1.569797 -0.891979 2.459867 0.999033 3.178563 8.238751 0.559189 1.134300 -0.746181 0.015301 -0.022529 -0.030823 0.041131 -0.012663 -0.003222 0.008887 0.008009 0.004996 -0.015913 -0.000870 0.016783 1.711741 1.511869 -0.137586 -0.046348 1.511883 0.321981 2.111471 0.000125 36 H 19.110486 16.291726 16.317918 0.124681 1.178497 0.86597216E+01 0.85331953E+02 1.747271 1.648919 -0.942528 2.436625 0.998659 3.255262 8.662947 0.527925 1.177406 -0.735589 -0.020147 0.018222 0.026997 0.038299 -0.016164 -0.001985 0.006002 0.013709 0.013735 -0.020474 0.003196 0.017278 1.809394 1.603417 -0.119579 -0.056836 1.615990 0.417271 2.208776 0.000031 37 H 22.010744 14.059993 14.646298 0.127284 1.165186 0.84833367E+01 0.83080102E+02 1.727000 1.626384 -0.939134 2.440364 0.998703 3.222304 8.520401 0.534891 1.169259 -0.737619 0.032520 -0.018564 -0.003387 0.037599 -0.011650 -0.001028 0.011593 0.014691 0.004752 -0.019321 0.002801 0.016520 1.797220 2.126218 -0.433804 0.203252 1.600496 -0.077227 1.664945 0.000046 38 H 17.962042 16.308665 14.322569 0.121481 1.134757 0.81355941E+01 0.78529848E+02 1.667007 1.569697 -0.868752 2.471590 0.999200 3.164061 8.198053 0.558711 1.135726 -0.745988 -0.034263 0.021662 -0.002610 0.040621 -0.014011 -0.002080 0.006450 0.009414 -0.000519 -0.015799 -0.000889 0.016687 1.713684 2.044057 -0.337143 0.241659 1.510948 -0.031658 1.586047 0.000112 39 H 21.870188 17.659274 16.194313 0.125039 1.171348 0.85555516E+01 0.83942895E+02 1.734518 1.634759 -0.928655 2.445597 0.998738 3.213151 8.496748 0.532941 1.171361 -0.737482 0.009774 0.004728 -0.036121 0.037717 0.000567 -0.009249 -0.004692 -0.023733 0.032056 -0.020023 0.004211 0.015812 1.804736 1.391748 0.042948 -0.123795 1.626314 0.108855 2.396145 -0.000035 40 H 21.774197 19.607231 17.451952 0.107845 1.139774 0.80768234E+01 0.77884814E+02 1.671384 1.561377 -0.849278 2.470922 0.999126 3.237395 8.406223 0.561161 1.131896 -0.746010 0.003891 0.031148 -0.017953 0.036161 0.001802 -0.005053 -0.004492 -0.025641 0.030725 -0.018859 0.004405 0.014454 1.741129 1.281278 0.100371 -0.049902 2.303367 -0.079714 1.638741 -0.000015 41 H 13.503669 12.858281 11.946592 0.118983 1.133325 0.81414058E+01 0.78605382E+02 1.664892 1.569413 -0.890734 2.460541 0.999042 3.177417 8.235526 0.559174 1.134505 -0.746137 -0.015354 0.037326 0.008039 0.041153 -0.008139 -0.010305 0.003414 -0.004112 -0.030912 -0.015934 -0.000837 0.016771 1.711295 1.511489 -0.097981 -0.107064 2.250954 -0.004924 1.371443 0.000118 42 H 15.171487 8.610712 11.314829 0.124698 1.178312 0.86579830E+01 0.85310201E+02 1.747064 1.648736 -0.942489 2.436670 0.998660 3.254962 8.661802 0.527965 1.177380 -0.735596 0.020152 -0.032065 -0.005738 0.038304 -0.008354 -0.013974 -0.001036 -0.002216 -0.034024 -0.020470 0.003195 0.017275 1.809174 1.603235 -0.100314 -0.086381 2.420137 0.061723 1.404151 0.000035 43 H 12.271229 11.041807 12.680378 0.127318 1.164868 0.84804513E+01 0.83044469E+02 1.726663 1.626091 -0.939008 2.440458 0.998705 3.221842 8.518696 0.534949 1.169235 -0.737625 -0.032529 0.010601 0.015602 0.037602 -0.005647 -0.010244 0.004207 -0.001998 -0.045356 -0.019320 0.002802 0.016518 1.796854 2.125742 0.010544 -0.478783 1.597009 -0.075794 1.667812 0.000040 44 H 16.319936 10.428924 10.492753 0.121542 1.134310 0.81316782E+01 0.78483918E+02 1.666769 1.569484 -0.867825 2.472108 0.999207 3.163076 8.195525 0.558651 1.135964 -0.745936 0.034355 -0.006344 -0.020766 0.040641 -0.007465 -0.011912 0.002794 0.001092 -0.026505 -0.015799 -0.000879 0.016678 1.713430 2.043745 0.084716 -0.405974 1.550129 -0.049058 1.546416 0.000131 45 H 12.411788 8.170963 10.014026 0.125026 1.171434 0.85563482E+01 0.83952716E+02 1.734605 1.634836 -0.928771 2.445527 0.998736 3.213295 8.497247 0.532928 1.171362 -0.737482 -0.009780 0.031125 -0.018925 0.037716 -0.008233 0.004262 -0.004696 -0.023749 0.032020 -0.020027 0.004213 0.015814 1.804832 1.391808 -0.095871 0.089328 2.350987 -0.211363 1.671701 -0.000032 46 H 12.507778 6.233230 8.740691 0.107842 1.139839 0.80774067E+01 0.77891991E+02 1.671458 1.561441 -0.849322 2.470896 0.999126 3.237506 8.406646 0.561144 1.131907 -0.746007 -0.003893 0.003826 -0.035744 0.036159 -0.003893 0.003691 -0.003964 -0.024447 0.034307 -0.018859 0.004406 0.014453 1.741211 1.281325 -0.005070 0.111980 1.688482 0.192090 2.253824 -0.000013 47 H 22.074159 10.873547 17.483344 0.119181 1.130386 0.81152086E+01 0.78278358E+02 1.660694 1.565832 -0.888194 2.461404 0.999042 3.175117 8.221904 0.560457 1.132979 -0.746493 -0.015376 -0.037351 -0.008005 0.041178 0.008025 0.010531 0.003438 -0.003834 -0.030798 -0.016063 -0.000704 0.016768 1.706777 1.508010 0.097566 0.106602 2.243762 -0.004870 1.368558 0.000112 48 H 23.741980 15.121116 18.115106 0.125500 1.172876 0.86097171E+01 0.84716539E+02 1.741769 1.644228 -0.935048 2.440394 0.998689 3.247662 8.636492 0.528640 1.177516 -0.735571 0.019971 0.031907 0.005537 0.038047 0.008287 0.013917 -0.000901 -0.002326 -0.034093 -0.020389 0.003153 0.017236 1.803407 1.598720 0.099603 0.085955 2.410849 0.061316 1.400651 0.000044 49 H 20.841724 12.690021 16.749557 0.128506 1.161910 0.84543013E+01 0.82731468E+02 1.724367 1.624067 -0.937675 2.441327 0.998651 3.217314 8.506138 0.534997 1.169935 -0.737453 -0.031844 -0.010553 -0.015197 0.036828 0.005666 0.010368 0.004254 -0.001871 -0.045455 -0.019425 0.002803 0.016622 1.794383 2.122538 -0.010470 0.477706 1.594973 -0.075621 1.665638 0.000028 50 H 24.890425 13.302904 18.937182 0.121308 1.135490 0.81417273E+01 0.78615445E+02 1.669292 1.571560 -0.866935 2.472523 0.999177 3.162742 8.199959 0.557620 1.137565 -0.745576 0.034522 0.006331 0.020685 0.040740 0.007377 0.012058 0.002678 0.001001 -0.027044 -0.016055 -0.000626 0.016681 1.716163 2.047582 -0.084933 0.407276 1.552199 -0.049201 1.548706 0.000097 51 H 20.982278 15.560865 19.415909 0.126063 1.164920 0.84975682E+01 0.83221207E+02 1.726858 1.628148 -0.919740 2.449667 0.998820 3.205901 8.466096 0.534617 1.169834 -0.737822 -0.009891 -0.031014 0.018840 0.037612 0.008066 -0.004313 -0.004698 -0.023654 0.031590 -0.019837 0.004118 0.015719 1.796382 1.386635 0.095086 -0.088665 2.338023 -0.209618 1.664486 -0.000039 52 H 12.507791 8.827582 1.069288 0.106837 1.140427 0.80794238E+01 0.77888302E+02 1.669000 1.559188 -0.842188 2.472786 0.999193 3.240320 8.402831 0.563075 1.128360 -0.746861 -0.003745 -0.003719 0.036278 0.036660 0.004045 -0.003687 -0.004055 -0.024564 0.034211 -0.018937 0.004388 0.014550 1.738597 1.279672 0.005050 -0.111806 1.685692 0.191637 2.250427 -0.000013 53 C 24.365941 21.468087 2.173695 0.593227 24.432051 0.26371493E+03 0.55266356E+04 7.911280 5.786111 -0.032916 2.046404 0.999572 22.458923 62.987024 0.613917 0.476069 -1.018916 0.035303 -0.002535 -0.057068 0.067153 -0.054690 0.055705 -0.040236 -0.065814 -0.189434 -0.096326 -0.021315 0.117642 10.797800 10.062836 0.732697 -6.121630 5.725374 0.981011 16.605189 -0.012241 54 C 22.394724 20.864576 3.606737 -0.091553 35.147190 0.41113458E+03 0.95376873E+04 9.387411 6.786005 -0.006597 1.968170 0.999635 29.029401 83.069507 0.628596 0.420025 -1.061247 -0.002879 0.007455 0.026575 0.027750 0.011733 0.020421 0.018859 -0.007320 0.016936 -0.022029 -0.013146 0.035175 12.357300 12.727521 1.961828 -7.065428 6.451333 0.518535 17.893046 -0.001910 55 C 23.392327 22.239349 5.768071 -0.200656 37.911751 0.45062090E+03 0.10691847E+05 9.814345 7.065479 0.107995 1.994226 0.999660 30.326485 87.648975 0.621386 0.415435 -1.064594 0.016847 0.004966 -0.027650 0.032757 0.019890 0.022195 0.023386 0.012738 0.043759 -0.029771 -0.016268 0.046039 12.992706 13.170508 1.666539 -7.302745 7.009856 1.468088 18.797752 0.001893 56 C 23.603165 21.540135 3.503536 -0.040937 40.950734 0.44061799E+03 0.10297799E+05 10.326818 6.923346 0.032617 2.011272 0.999320 27.341200 76.032377 0.642425 0.407945 -1.079646 -0.017091 0.005846 0.040075 0.043958 0.015582 -0.004869 0.003762 0.010756 -0.002283 -0.018113 0.001059 0.017054 15.320461 14.319287 1.401992 -9.686692 7.087463 1.607090 24.554634 0.007862 57 C 21.659030 20.891810 4.782757 -0.198416 37.279776 0.43878208E+03 0.10345477E+05 9.710016 6.974263 0.108103 1.997724 0.999649 30.092652 86.797670 0.624921 0.415699 -1.064055 0.014397 -0.012472 -0.031506 0.036816 0.023675 0.002516 0.002688 0.034280 -0.045055 -0.021951 -0.015017 0.036968 12.861130 11.583467 1.913375 -6.249210 7.088069 1.424400 19.911853 0.001674 58 C 24.088082 22.232104 4.582437 -0.082621 34.274983 0.39788246E+03 0.91643365E+04 9.237079 6.684508 -0.030293 1.964623 0.999591 28.795937 82.381599 0.631458 0.421129 -1.059466 -0.020106 -0.007494 0.009667 0.023534 0.017321 0.006147 -0.001676 0.018295 -0.057382 -0.021381 -0.008173 0.029554 12.018321 10.846120 1.107155 -5.974328 6.448321 1.919258 18.760522 -0.001658 59 C 22.149604 21.578877 5.868525 0.200958 36.818139 0.38550434E+03 0.87776810E+04 9.848435 6.657340 -0.047859 2.000884 0.999615 25.692549 72.226812 0.623953 0.431125 -1.057071 -0.020229 0.000719 0.037875 0.042945 0.003445 -0.040664 0.000625 -0.008829 0.070511 -0.041881 -0.007061 0.048942 14.156520 12.886996 1.956149 -7.985405 7.986144 1.963246 21.596421 -0.001910 60 C 21.175995 24.001700 7.291561 -0.189343 38.007597 0.43988980E+03 0.10384902E+05 9.884512 7.001164 0.101707 1.995610 0.999705 30.098290 87.054780 0.620897 0.417857 -1.061986 0.005301 0.037974 0.014581 0.041021 0.002099 0.016171 -0.002362 0.006124 0.102715 -0.022366 -0.016833 0.039199 13.553718 5.493179 -0.832141 0.273135 21.419117 6.275762 13.748857 0.000762 61 C 12.639763 3.730637 8.065176 -0.131955 38.027300 0.42384418E+03 0.99139583E+04 9.939949 6.899859 0.040001 1.980064 0.999700 29.514012 84.981623 0.621670 0.421217 -1.059821 0.003060 -0.033761 -0.013623 0.036535 -0.008045 0.005614 -0.020747 -0.056715 -0.026265 -0.025868 -0.016840 0.042707 14.012577 5.394052 -0.207859 0.683262 20.383013 8.325148 16.260665 0.000046 62 C 15.795429 15.043333 7.636283 0.594843 24.405281 0.26343969E+03 0.55196947E+04 7.905532 5.783026 -0.028920 2.047519 0.999604 22.454551 62.978082 0.614061 0.476059 -1.018872 0.034507 0.002543 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-1.108690 -0.000630 -0.004282 -0.001704 0.004651 0.039719 -0.060582 0.030019 -0.092931 0.040850 -0.105867 0.046509 0.059358 18.033576 12.126980 4.680908 -7.189263 22.243206 2.848901 19.730542 0.005395 136 N 21.426233 15.227487 16.904555 -0.178060 50.561956 0.44194042E+03 0.10232627E+05 11.423125 6.709380 -0.185515 1.992890 0.998199 25.974144 69.562017 0.692549 0.381973 -1.108684 0.000585 0.003316 0.003174 0.004627 -0.039384 0.060837 0.029839 -0.093375 0.039605 -0.105904 0.046533 0.059372 18.034127 12.127221 -4.683431 7.187815 22.248231 2.847269 19.726928 0.005329 137 O 23.887880 20.780979 1.255285 -0.525476 31.554397 0.47106817E+03 0.10974559E+05 7.956563 6.683043 0.360141 2.161374 0.999101 27.215424 70.811376 0.739447 0.355546 -1.139835 0.002264 0.008405 0.024387 0.025894 -0.040933 0.039565 0.011994 -0.069670 0.029686 -0.077859 0.027744 0.050115 9.578312 7.213128 -0.354537 -2.781896 6.445464 2.008952 15.076344 0.045653 138 O 25.439482 22.160138 2.157803 -0.552477 33.613060 0.51423358E+03 0.12237171E+05 8.310395 6.984353 0.290145 2.127417 0.998896 27.915567 73.241449 0.723540 0.355732 -1.140478 -0.024051 -0.008758 0.013288 0.028839 -0.001453 0.001818 -0.041861 0.005984 -0.176689 -0.076011 0.032092 0.043919 10.165350 11.967275 1.354671 -5.456466 6.590599 -1.063265 11.938175 0.049189 139 O 15.317365 15.730441 8.554694 -0.529854 31.874480 0.47681024E+03 0.11145216E+05 8.020649 6.731951 0.322553 2.147747 0.999008 27.332588 71.300748 0.735183 0.356425 -1.138806 0.000980 -0.009603 -0.025284 0.027064 0.043726 -0.037902 0.013064 -0.070866 0.017732 -0.078147 0.024222 0.053925 9.665674 7.276495 0.359336 2.823560 6.491585 2.021981 15.228943 0.046099 140 O 16.868969 14.351282 7.652176 -0.554396 33.505726 0.51237285E+03 0.12180315E+05 8.288560 6.968399 0.314184 2.135629 0.998924 27.887846 73.100945 0.724974 0.355395 -1.140892 -0.023889 0.008329 -0.015881 0.029870 -0.001038 -0.001873 -0.045072 0.004542 -0.176772 -0.078241 0.031771 0.046470 10.134056 11.935237 -1.351001 5.432530 6.574297 -1.057667 11.892634 0.051524 141 O 18.964627 15.938280 8.690071 -0.530399 31.829180 0.47602874E+03 0.11121639E+05 8.010456 6.724366 0.328812 2.149874 0.999010 27.322217 71.241040 0.735986 0.356206 -1.139058 -0.000465 0.026818 -0.000466 0.026826 -0.023962 0.055324 0.008098 -0.059466 0.057894 -0.078849 0.025247 0.053602 9.651698 7.266480 2.721353 -0.810774 15.272998 -1.864771 6.415616 0.045671 142 O 17.413023 17.321274 9.586703 -0.554492 33.507252 0.51236082E+03 0.12180058E+05 8.289363 6.968697 0.313659 2.135599 0.998912 27.885338 73.096434 0.724893 0.355434 -1.140852 0.023517 0.010927 -0.014244 0.029587 0.000457 0.004723 0.005339 0.120869 0.108178 -0.078713 0.033721 0.044991 10.135757 11.937430 4.424886 -3.432118 10.243743 -2.679116 8.226099 0.051414 143 O 10.394142 20.573140 1.119907 -0.526862 31.592759 0.47177853E+03 0.10995093E+05 7.961677 6.687075 0.358690 2.160397 0.999106 27.240466 70.886079 0.739401 0.355439 -1.139937 -0.002178 -0.025369 0.000742 0.025473 0.023078 -0.054523 0.010212 -0.062021 0.055086 -0.079026 0.027667 0.051359 9.585097 7.218243 -2.690879 0.801284 15.162639 -1.840697 6.374408 0.044792 144 O 8.842539 19.190146 0.223275 -0.552693 33.610936 0.51417564E+03 0.12235520E+05 8.310408 6.984169 0.292147 2.128215 0.998884 27.911673 73.231828 0.723512 0.355754 -1.140454 0.023848 -0.008896 0.013447 0.028787 -0.000320 -0.004162 0.005796 0.114041 0.115447 -0.076554 0.034074 0.042480 10.165494 11.967235 -4.443177 3.445205 10.278071 -2.693388 8.251176 0.048851 145 O 10.394108 9.340645 18.364672 -0.526654 31.575335 0.47147040E+03 0.10985967E+05 7.958337 6.684570 0.360211 2.160997 0.999109 27.233792 70.859287 0.739603 0.355405 -1.139980 -0.002102 -0.009601 -0.023478 0.025452 -0.040483 0.043195 0.008304 -0.066576 0.041367 -0.079058 0.027843 0.051216 9.580495 7.214789 -0.354423 -2.782698 6.446757 2.009147 15.079938 0.044927 146 O 8.842506 7.961486 17.462154 -0.552663 33.622246 0.51437879E+03 0.12241762E+05 8.312971 6.986107 0.289759 2.127440 0.998878 27.914208 73.246583 0.723313 0.355810 -1.140390 0.023829 0.008769 -0.013598 0.028804 -0.004023 0.001378 -0.038526 0.013729 -0.184872 -0.076413 0.033925 0.042489 10.169104 11.971507 1.355214 -5.459339 6.592453 -1.063966 11.943351 0.048856 147 O 18.964623 14.391183 11.065263 -0.530501 31.839256 0.47620787E+03 0.11126974E+05 8.012470 6.725887 0.327530 2.149415 0.999007 27.325739 71.256068 0.735854 0.356233 -1.139026 -0.000528 0.010391 0.024733 0.026833 0.040948 -0.044229 0.005661 -0.064881 0.041796 -0.078823 0.025159 0.053664 9.654461 7.268567 0.358738 2.818303 6.485541 2.020130 15.209276 0.045590 148 O 17.413019 15.770342 11.967781 -0.554511 33.500053 0.51223111E+03 0.12176092E+05 8.287797 6.967513 0.315035 2.136055 0.998916 27.883508 73.086805 0.725009 0.355403 -1.140887 0.023509 -0.008584 0.015743 0.029567 0.004438 -0.001481 -0.038768 0.021169 -0.191418 -0.078816 0.033811 0.045005 10.133556 11.934831 -1.350457 5.432986 6.573603 -1.057439 11.892233 0.051403 149 O 15.317361 14.183344 10.929886 -0.529828 31.866125 0.47666249E+03 0.11140797E+05 8.018903 6.730635 0.323818 2.148188 0.999011 27.329968 71.288672 0.735307 0.356396 -1.138840 0.000959 -0.026992 0.001432 0.027047 -0.017062 0.055326 0.018659 -0.058451 0.055249 -0.078236 0.024347 0.053888 9.663266 7.274686 2.726571 -0.812388 15.292407 -1.868629 6.422705 0.046135 150 O 16.868965 12.800350 10.033254 -0.554487 33.515958 0.51255849E+03 0.12185941E+05 8.290573 6.969918 0.312917 2.135179 0.998921 27.891259 73.115670 0.724849 0.355421 -1.140861 -0.023866 -0.011129 0.014097 0.029869 -0.002139 -0.000100 0.001429 0.109869 0.139372 -0.078221 0.031746 0.046475 10.136880 11.938579 4.424650 -3.432659 10.244724 -2.679364 8.227337 0.051448 151 O 23.887846 9.548484 18.500050 -0.525600 31.570043 0.47134462E+03 0.10982764E+05 7.959652 6.685366 0.358462 2.160748 0.999097 27.221051 70.834958 0.739248 0.355585 -1.139788 0.002331 0.025739 -0.002192 0.025937 0.019552 -0.053441 0.015417 -0.061619 0.053664 -0.077773 0.027546 0.050228 9.582555 7.216323 -2.690002 0.800804 15.158659 -1.839857 6.372681 0.045580 152 O 25.439449 10.931478 19.396682 -0.552505 33.602762 0.51404761E+03 0.12231467E+05 8.308104 6.982616 0.292495 2.128178 0.998902 27.913090 73.227752 0.723714 0.355684 -1.140533 -0.024073 0.008630 -0.013293 0.028822 0.001101 -0.001996 0.003485 0.108498 0.130456 -0.076106 0.032181 0.043925 10.162134 11.963445 -4.441025 3.443701 10.274412 -2.691847 8.248545 0.049162 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 11.824891 The total net atomic charge of the unit cell is 0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 1626443 The rms potential error without charges in kcal/mol is= 2.19735 The rms potential error with partial charges in kcal/mol is= 0.50149 The RRMSE value at monopole order= 0.22823 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.50871 The RRMSE value at monopole order with cloud penetration is= 0.23151 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.21320 The RRMSE value at dipole order= 0.09703 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.20655 The RRMSE value at dipole order with cloud penetration= 0.09400 ****************************************************** 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.