130 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.493000 0.000000 0.000000 }, { -0.433633 13.217889 0.000000 }, { -2.973088 -6.110132 14.741264 }] Er 5.964343 2.027116 12.453715 1.886194 Er 0.121936 5.080641 2.287549 1.886194 H 5.849784 9.599156 0.595547 0.179701 H 5.091349 9.263474 1.925209 0.150849 H 6.520882 8.673818 1.667237 0.156413 H 3.226983 -2.379932 14.568791 0.180375 H 2.999442 -2.003262 13.063708 0.149282 H 4.191616 -1.367692 13.858262 0.156972 H 5.707984 6.033848 11.617590 0.173155 H 5.057176 7.459273 11.574840 0.160435 H 6.611919 7.304199 11.445117 0.154633 H -0.468024 10.012291 1.027466 0.163156 H 0.563571 10.668074 2.009234 0.158149 H 8.519552 10.800989 2.284896 0.151902 H -1.061204 4.542382 10.489883 0.170334 H 0.066354 5.249363 9.664373 0.162916 H -1.355607 5.900532 9.767562 0.157366 H 5.102794 1.580760 7.672828 0.170351 H 6.179130 0.643423 7.022738 0.151171 H 6.188021 0.892745 8.570571 0.150507 H 2.769086 3.089415 12.550712 0.101714 H 0.569247 2.609829 11.893252 0.136364 H 0.159198 0.779848 10.663830 0.118919 H 1.077097 -1.337635 9.531701 0.113436 H 2.735096 -2.705936 9.133687 0.116909 H 5.266471 -3.049153 9.068826 0.114691 H 7.326348 -2.482839 9.886966 0.121070 H -1.981181 -0.648893 11.272645 0.083394 H 0.236495 -2.491399 14.145717 0.179701 H 0.994930 -2.155717 12.816055 0.150849 H -0.434603 -1.566061 13.074027 0.156413 H 2.859296 9.487689 0.172473 0.180375 H 3.086837 9.111019 1.677556 0.149282 H 1.894663 8.475449 0.883002 0.156971 H 0.378295 1.073909 3.123674 0.173155 H 1.029103 -0.351516 3.166424 0.160435 H -0.525640 -0.196442 3.296147 0.154633 H 6.554303 -2.904534 13.713798 0.163155 H 5.522708 -3.560317 12.732030 0.158149 H -2.433273 -3.693232 12.456368 0.151902 H 7.147483 2.565375 4.251381 0.170335 H 6.019925 1.858394 5.076891 0.162916 H 7.441886 1.207225 4.973702 0.157366 H 0.983485 5.526997 7.068436 0.170351 H -0.092851 6.464334 7.718526 0.151171 H -0.101742 6.215012 6.170693 0.150506 H 3.317193 4.018342 2.190552 0.101714 H 5.517032 4.497928 2.848012 0.136364 H 5.927081 6.327909 4.077434 0.118919 H 5.009182 8.445392 5.209563 0.113437 H 3.351183 9.813693 5.607577 0.116908 H 0.819808 10.156910 5.672438 0.114691 H -1.240069 9.590596 4.854298 0.121070 H 8.067460 7.756650 3.468619 0.083394 C 7.357704 6.772037 0.464350 0.707886 C 5.884786 6.706820 0.216697 -0.185425 C 5.087903 7.744063 0.616185 0.093063 C 5.689647 8.921666 1.257430 -0.509677 C 2.402008 -0.541885 14.337353 0.082830 C 3.283683 -1.674896 13.920176 -0.509186 C 6.022076 4.574285 13.502998 0.618109 C 6.049961 5.882233 14.148665 -0.147365 C 5.956024 7.063001 13.360008 0.095674 C 5.821276 6.954874 11.863769 -0.508496 C -0.336626 12.069368 0.765072 0.086216 C -0.299996 10.763305 1.600901 -0.509091 C 6.863595 2.814417 9.990155 0.624882 C 7.337473 3.192122 8.613321 -0.163363 C -1.307190 4.323760 8.482123 0.085628 C -0.875865 5.071196 9.711545 -0.511532 C 6.919781 2.460560 7.520993 0.091807 C 6.016672 1.290041 7.714103 -0.512203 C 2.606701 2.319236 12.055406 0.140520 C 1.263993 2.039988 11.654443 -0.092856 C 1.030071 0.956382 10.939492 -0.076149 C 2.050793 0.059323 10.581279 0.060680 C 1.923137 -1.108965 9.844216 -0.120099 C 2.904222 -1.898909 9.565606 -0.152876 C 4.269203 -1.545305 9.917922 0.061675 C 5.360275 -2.301780 9.612778 -0.089123 C 6.576969 -1.973576 10.093343 -0.139341 C 6.676417 -0.844081 10.914432 0.136477 C 4.501664 -0.428192 10.705106 0.132588 C 3.374663 0.429537 11.033836 0.114712 C -1.271425 0.335720 14.276914 0.707886 C 0.201493 0.400937 14.524567 -0.185425 C 0.998376 -0.636306 14.125079 0.093064 C 0.396632 -1.813909 13.483834 -0.509678 C 3.684271 7.649642 0.403911 0.082830 C 2.802596 8.782653 0.821088 -0.509186 C 0.064203 2.533472 1.238266 0.618109 C 0.036318 1.225524 0.592599 -0.147365 C 0.130255 0.044756 1.381256 0.095673 C 0.265003 0.152883 2.877495 -0.508495 C 6.422905 -4.961611 13.976192 0.086215 C 6.386275 -3.655548 13.140363 -0.509091 C -0.777316 4.293340 4.751109 0.624882 C -1.251194 3.915635 6.127943 -0.163363 C 7.393469 2.783997 6.259141 0.085630 C 6.962144 2.036561 5.029719 -0.511532 C -0.833502 4.647197 7.220271 0.091808 C 0.069607 5.817716 7.027161 -0.512202 C 3.479578 4.788521 2.685858 0.140520 C 4.822286 5.067769 3.086821 -0.092856 C 5.056208 6.151375 3.801772 -0.076149 C 4.035486 7.048434 4.159985 0.060680 C 4.163142 8.216722 4.897048 -0.120099 C 3.182057 9.006666 5.175658 -0.152876 C 1.817076 8.653062 4.823342 0.061675 C 0.726004 9.409537 5.128486 -0.089123 C -0.490690 9.081333 4.647921 -0.139341 C -0.590138 7.951838 3.826832 0.136477 C 1.584615 7.535949 4.036158 0.132588 C 2.711616 6.678220 3.707428 0.114712 N 3.618964 1.543844 11.757632 -0.347899 N 5.704199 -0.054761 11.213680 -0.352205 N 2.467315 5.563913 2.983632 -0.347899 N 0.382080 7.162518 3.527584 -0.352205 O 5.096780 1.318047 14.381577 -0.699903 O 7.805096 6.204754 1.453489 -0.631205 O 4.882773 3.996151 13.194905 -0.663110 O -2.430825 3.933803 13.227336 -0.621121 O -1.885959 2.140131 10.727218 -0.642861 O 5.712707 3.116558 10.364583 -0.638018 O 0.989499 5.789710 0.359687 -0.699903 O -1.718817 0.903003 13.287775 -0.631205 O 1.203506 3.111606 1.546359 -0.663110 O 8.517104 3.173954 1.513928 -0.621121 O 7.972238 4.967626 4.014046 -0.642862 O 0.373572 3.991199 4.376681 -0.638018 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 Er 5.964343 2.027116 12.453715 1.886194 152.491005 0.35340906E+04 0.12418678E+06 19.369898 16.583249 2.435753 2.496892 0.999364 73.314356 173.010310 0.597332 0.291805 -1.314004 0.055239 0.047586 0.066387 0.098606 -0.026063 -0.019474 -0.043390 0.003954 0.174407 -0.071312 -0.005159 0.076471 23.053859 19.834761 2.847018 -2.679927 22.475288 -1.857416 26.851528 -0.000008 2 Er 0.121936 5.080641 2.287549 1.886194 152.491004 0.35340906E+04 0.12418678E+06 19.369900 16.583250 2.435753 2.496892 0.999364 73.314354 173.010311 0.597332 0.291805 -1.314004 -0.055245 -0.047585 -0.066391 0.098611 -0.026062 -0.019474 -0.043389 0.003953 0.174407 -0.071311 -0.005160 0.076471 23.053861 19.834763 2.847018 -2.679929 22.475288 -1.857417 26.851532 -0.000009 3 H 5.849784 9.599156 0.595547 0.179701 0.955246 0.71165169E+01 0.67619960E+02 1.603565 1.561048 -0.769448 2.544015 0.999898 3.096328 8.433751 0.501999 1.284092 -0.710737 0.001336 0.006854 -0.016773 0.018168 -0.000493 0.002923 -0.002302 -0.002525 0.005526 -0.003836 -0.000764 0.004599 1.611221 1.441418 0.214204 -0.142114 1.743524 -0.372842 1.648721 0.000005 4 H 5.091349 9.263474 1.925209 0.150849 1.050023 0.78187825E+01 0.75525545E+02 1.642782 1.581772 -1.027982 2.389603 0.998796 3.295237 8.843091 0.528410 1.199997 -0.728003 -0.011780 -0.000051 0.003027 0.012162 0.000288 -0.001148 0.002374 -0.001281 -0.006158 -0.003550 0.000701 0.002849 1.655304 1.872014 -0.134795 -0.364646 1.392528 0.190611 1.701370 0.000003 5 H 6.520882 8.673818 1.667237 0.156413 0.894134 0.64120770E+01 0.60339744E+02 1.616863 1.540994 -1.026326 2.406278 0.997606 3.459553 9.893085 0.468669 1.388784 -0.685622 0.012842 -0.009155 0.000838 0.015794 -0.002188 0.003942 -0.001165 0.002767 -0.007213 -0.004575 -0.001211 0.005786 1.666858 2.164526 -0.118941 0.353672 1.378948 -0.055056 1.457098 0.000001 6 H 3.226983 -2.379932 14.568791 0.180375 0.942032 0.70359679E+01 0.66543878E+02 1.580866 1.547170 -0.742043 2.559660 0.999969 3.038512 8.208270 0.507619 1.275803 -0.713180 -0.003383 -0.008525 0.016140 0.018563 0.002494 -0.004667 -0.002971 -0.002847 0.006904 -0.005483 -0.001763 0.007245 1.583554 1.399328 -0.080804 0.004346 1.722951 -0.381317 1.628384 0.000005 7 H 2.999442 -2.003262 13.063708 0.149282 1.062423 0.82712337E+01 0.81920965E+02 1.726519 1.684529 -1.073809 2.371252 0.997579 3.500103 9.858004 0.480688 1.286524 -0.707639 -0.007344 -0.000900 -0.008721 0.011437 -0.001335 0.001577 0.002269 -0.002303 0.006024 -0.003816 0.000221 0.003595 1.722926 1.651943 0.020477 0.182628 1.452986 0.224941 2.063848 0.000002 8 H 4.191616 -1.367692 13.858262 0.156972 0.877260 0.64460410E+01 0.61200192E+02 1.638508 1.578954 -1.250775 2.305486 0.993603 3.632971 10.695961 0.444805 1.450364 -0.673120 0.015770 0.009525 0.002469 0.018588 0.002351 -0.002797 0.000400 0.007014 -0.016342 -0.006246 -0.001214 0.007459 1.685136 2.257119 0.135258 -0.065460 1.447950 0.013468 1.350338 -0.000000 9 H 5.707984 6.033848 11.617590 0.173155 0.973912 0.68229249E+01 0.64513460E+02 1.644591 1.540032 -1.087413 2.391231 0.997720 3.269052 9.047391 0.496943 1.303528 -0.704095 -0.003552 -0.018871 0.000269 0.019204 -0.000242 0.001840 0.002874 -0.003420 0.002479 -0.003582 -0.000557 0.004139 1.703536 1.265165 0.048236 -0.002807 2.370458 0.255869 1.474985 0.000002 10 H 5.057176 7.459273 11.574840 0.160435 0.972988 0.71022191E+01 0.66391772E+02 1.517175 1.474107 -0.808539 2.504079 0.999831 3.020377 7.749155 0.571072 1.147348 -0.742682 -0.012834 0.003670 0.005399 0.014398 -0.003046 -0.001112 0.003576 0.007627 -0.003503 -0.006242 0.000015 0.006227 1.517868 1.603747 -0.335852 0.195800 1.609270 -0.103015 1.340587 0.000003 11 H 6.611919 7.304199 11.445117 0.154633 0.974447 0.72751465E+01 0.68719377E+02 1.538038 1.506887 -0.838539 2.481834 0.999716 3.145320 8.228875 0.554010 1.170444 -0.735756 0.012891 0.001402 0.003525 0.013438 0.003398 0.002666 0.001753 0.010732 -0.005735 -0.005685 -0.002544 0.008230 1.527936 1.627755 0.161602 -0.314292 1.471094 -0.061913 1.484959 0.000003 12 H -0.468024 10.012291 1.027466 0.163156 0.858375 0.61832069E+01 0.58087219E+02 1.614059 1.546029 -1.165411 2.346328 0.996047 3.571219 10.452956 0.449766 1.449615 -0.673320 -0.004094 -0.010591 -0.014484 0.018404 0.001182 0.001585 0.001410 -0.006920 -0.008126 -0.004034 -0.001324 0.005358 1.659687 1.359156 0.130523 0.088952 1.978547 0.343988 1.641357 0.000001 13 H 0.563571 10.668074 2.009234 0.158149 0.959067 0.72862454E+01 0.70004211E+02 1.630126 1.594855 -0.807147 2.508086 0.999324 3.315035 9.234866 0.486985 1.309091 -0.703658 0.016382 0.002156 -0.001866 0.016629 0.000865 0.001542 -0.000984 0.009919 -0.024573 -0.008475 -0.000776 0.009251 1.640004 1.922894 -0.217084 0.292434 1.514512 -0.089874 1.482606 0.000003 14 H 8.519552 10.800989 2.284896 0.151902 1.022980 0.79197101E+01 0.77414645E+02 1.674035 1.640765 -0.909097 2.450881 0.999019 3.383572 9.396709 0.491561 1.274720 -0.710899 -0.012936 0.006805 0.002368 0.014807 -0.002064 -0.005566 0.000639 0.007924 -0.014840 -0.007222 -0.001918 0.009141 1.671320 1.679520 0.043847 -0.353328 1.556279 -0.041080 1.778163 0.000003 15 H -1.061204 4.542382 10.489883 0.170334 0.962634 0.68132637E+01 0.64587590E+02 1.647671 1.550761 -1.106715 2.378569 0.997689 3.337099 9.336187 0.488142 1.323627 -0.699362 -0.004790 -0.013562 0.011449 0.018384 0.001230 0.001762 -0.000366 -0.000427 0.009909 -0.003295 -0.000551 0.003846 1.703059 1.372274 0.109980 -0.167520 1.664190 -0.429541 2.072713 0.000001 16 H 0.066354 5.249363 9.664373 0.162916 0.950510 0.69044956E+01 0.64026346E+02 1.487534 1.448764 -0.811564 2.507356 0.999820 2.981747 7.594856 0.579409 1.139972 -0.744614 0.013988 -0.004511 -0.006979 0.016270 -0.000673 -0.003294 0.003560 0.011516 0.005242 -0.007961 0.000533 0.007427 1.481620 1.850164 0.141699 -0.031284 1.249501 -0.045570 1.345195 0.000001 17 H -1.355607 5.900532 9.767562 0.157366 0.965187 0.70282811E+01 0.65814244E+02 1.529323 1.480754 -0.810526 2.499220 0.999777 3.109516 8.098872 0.559097 1.169898 -0.735873 -0.012012 0.004156 -0.003061 0.013074 -0.004750 0.003680 -0.001291 0.004723 0.002405 -0.005839 -0.001354 0.007193 1.537261 1.397485 -0.337632 -0.119145 1.847585 0.120781 1.366712 0.000001 18 H 5.102794 1.580760 7.672828 0.170351 0.970864 0.74000113E+01 0.70395966E+02 1.570316 1.552339 -0.726402 2.556232 0.999981 3.030053 8.029406 0.527252 1.221159 -0.725935 -0.011688 0.014864 0.000859 0.018928 -0.006355 -0.000129 -0.001514 0.002620 -0.012469 -0.005569 -0.003056 0.008625 1.551944 1.983347 -0.122501 -0.002408 1.314604 -0.048045 1.357881 -0.000003 19 H 6.179130 0.643423 7.022738 0.151171 1.042174 0.77412345E+01 0.74219295E+02 1.606655 1.552128 -0.942937 2.432455 0.999229 3.202265 8.423174 0.547424 1.167014 -0.736759 0.009786 -0.001273 -0.012622 0.016022 0.000472 -0.003872 0.003497 0.001787 -0.000706 -0.005539 0.000473 0.005066 1.610993 1.280811 -0.006870 -0.140295 1.651270 0.303848 1.900898 -0.000002 20 H 6.188021 0.892745 8.570571 0.150507 1.023695 0.74089812E+01 0.72334820E+02 1.761742 1.648141 -1.363155 2.242065 0.993309 3.732373 10.895571 0.456305 1.374870 -0.686884 0.008312 0.001584 0.015915 0.018025 0.000300 0.000873 -0.003305 0.004942 0.009208 -0.005367 0.000855 0.004512 1.840904 1.374475 0.054773 0.047994 1.673350 -0.516272 2.474887 -0.000001 21 H 2.769086 3.089415 12.550712 0.101714 1.167728 0.84612512E+01 0.83764484E+02 1.796427 1.674197 -0.955632 2.428592 0.998047 3.453127 9.530467 0.498048 1.242252 -0.718256 0.007696 0.042116 0.025619 0.049893 -0.008055 -0.001947 0.010530 -0.007246 -0.015867 -0.012201 -0.004000 0.016201 1.837292 1.647289 0.249964 0.149719 2.117060 0.451943 1.747529 0.000003 22 H 0.569247 2.609829 11.893252 0.136364 0.976235 0.67610298E+01 0.63774905E+02 1.644864 1.536194 -0.844422 2.498362 0.999477 3.270064 9.035707 0.496088 1.308913 -0.703456 -0.034041 0.021590 0.010925 0.041765 -0.005491 -0.001849 0.012672 -0.001092 -0.026494 -0.016439 0.001129 0.015309 1.707685 2.040388 -0.474477 -0.107639 1.660798 0.085800 1.421867 0.000002 23 H 0.159198 0.779848 10.663830 0.118919 1.046316 0.72868619E+01 0.70352894E+02 1.744766 1.607985 -1.023328 2.397448 0.997516 3.532749 10.023379 0.476771 1.330622 -0.697394 -0.034864 -0.001602 -0.007584 0.035715 0.003953 0.002338 0.008156 0.005036 -0.007351 -0.010125 0.000417 0.009707 1.838201 2.590415 0.032007 0.294228 1.447705 0.025063 1.476484 -0.000000 24 H 1.077097 -1.337635 9.531701 0.113436 1.052128 0.73371159E+01 0.69296347E+02 1.605814 1.505495 -0.741162 2.526243 0.999798 3.152602 8.187266 0.559830 1.158417 -0.739313 -0.028593 -0.007371 -0.014401 0.032852 -0.001975 0.005537 0.010412 0.002517 -0.029898 -0.017034 0.007323 0.009711 1.647714 2.139235 0.145307 0.257446 1.365589 0.129529 1.438319 0.000000 25 H 2.735096 -2.705936 9.133687 0.116909 1.127632 0.78562139E+01 0.75340286E+02 1.671451 1.549791 -0.814422 2.492974 0.999498 3.186933 8.290237 0.557093 1.146474 -0.742586 -0.012826 -0.031966 -0.011429 0.036290 0.002106 0.005377 0.011014 0.004253 -0.049665 -0.021578 0.006848 0.014730 1.730796 1.460593 0.123173 0.097397 2.073146 0.506270 1.658649 0.000001 26 H 5.266471 -3.049153 9.068826 0.114691 1.078145 0.74454009E+01 0.70420165E+02 1.621154 1.508279 -0.758419 2.521075 0.999780 3.120527 8.051041 0.565185 1.145794 -0.742993 -0.001365 -0.028531 -0.019122 0.034374 -0.003496 0.000993 0.011326 0.003123 -0.021902 -0.015245 0.004525 0.010720 1.676332 1.373904 0.030072 0.065418 1.940798 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1.644591 1.540032 -1.087413 2.391231 0.997720 3.269052 9.047387 0.496943 1.303526 -0.704095 0.003552 0.018871 -0.000269 0.019204 -0.000242 0.001840 0.002874 -0.003420 0.002479 -0.003582 -0.000557 0.004139 1.703535 1.265164 0.048236 -0.002807 2.370457 0.255869 1.474984 0.000002 36 H 1.029103 -0.351516 3.166424 0.160435 0.972988 0.71022128E+01 0.66391688E+02 1.517174 1.474106 -0.808540 2.504079 0.999831 3.020376 7.749147 0.571073 1.147347 -0.742682 0.012834 -0.003670 -0.005399 0.014398 -0.003046 -0.001112 0.003576 0.007627 -0.003503 -0.006242 0.000015 0.006227 1.517866 1.603745 -0.335851 0.195799 1.609268 -0.103015 1.340585 0.000004 37 H -0.525640 -0.196442 3.296147 0.154633 0.974448 0.72751557E+01 0.68719483E+02 1.538039 1.506887 -0.838540 2.481834 0.999716 3.145322 8.228881 0.554010 1.170444 -0.735756 -0.012891 -0.001402 -0.003525 0.013438 0.003398 0.002666 0.001753 0.010732 -0.005735 -0.005685 -0.002544 0.008230 1.527936 1.627755 0.161602 -0.314292 1.471094 -0.061913 1.484959 0.000003 38 H 6.554303 -2.904534 13.713798 0.163155 0.858376 0.61832076E+01 0.58087226E+02 1.614059 1.546029 -1.165411 2.346328 0.996047 3.571219 10.452955 0.449766 1.449615 -0.673320 0.004095 0.010591 0.014484 0.018404 0.001182 0.001585 0.001410 -0.006920 -0.008126 -0.004034 -0.001324 0.005358 1.659687 1.359156 0.130523 0.088952 1.978548 0.343988 1.641357 0.000002 39 H 5.522708 -3.560317 12.732030 0.158149 0.959066 0.72862392E+01 0.70004142E+02 1.630126 1.594855 -0.807146 2.508086 0.999324 3.315034 9.234865 0.486985 1.309092 -0.703657 -0.016382 -0.002156 0.001866 0.016629 0.000865 0.001542 -0.000984 0.009919 -0.024573 -0.008475 -0.000776 0.009251 1.640004 1.922894 -0.217084 0.292434 1.514512 -0.089874 1.482606 0.000003 40 H -2.433273 -3.693232 12.456368 0.151902 1.022978 0.79196969E+01 0.77414479E+02 1.674034 1.640763 -0.909095 2.450882 0.999019 3.383569 9.396697 0.491561 1.274719 -0.710899 0.012936 -0.006805 -0.002368 0.014807 -0.002064 -0.005566 0.000639 0.007924 -0.014840 -0.007222 -0.001918 0.009141 1.671319 1.679518 0.043847 -0.353327 1.556277 -0.041080 1.778161 0.000003 41 H 7.147483 2.565375 4.251381 0.170335 0.962634 0.68132596E+01 0.64587541E+02 1.647670 1.550760 -1.106717 2.378569 0.997689 3.337098 9.336183 0.488143 1.323627 -0.699362 0.004790 0.013562 -0.011449 0.018384 0.001230 0.001762 -0.000366 -0.000427 0.009909 -0.003295 -0.000551 0.003846 1.703058 1.372274 0.109980 -0.167520 1.664189 -0.429540 2.072712 0.000002 42 H 6.019925 1.858394 5.076891 0.162916 0.950511 0.69045054E+01 0.64026458E+02 1.487535 1.448764 -0.811566 2.507354 0.999820 2.981749 7.594862 0.579409 1.139972 -0.744614 -0.013988 0.004511 0.006979 0.016270 -0.000673 -0.003294 0.003560 0.011515 0.005242 -0.007961 0.000534 0.007427 1.481621 1.850165 0.141700 -0.031284 1.249502 -0.045570 1.345195 0.000001 43 H 7.441886 1.207225 4.973702 0.157366 0.965186 0.70282762E+01 0.65814192E+02 1.529323 1.480754 -0.810526 2.499220 0.999777 3.109515 8.098871 0.559097 1.169898 -0.735873 0.012012 -0.004156 0.003061 0.013074 -0.004750 0.003680 -0.001291 0.004723 0.002405 -0.005839 -0.001354 0.007193 1.537261 1.397485 -0.337632 -0.119145 1.847585 0.120781 1.366712 0.000001 44 H 0.983485 5.526997 7.068436 0.170351 0.970862 0.73999956E+01 0.70395779E+02 1.570314 1.552338 -0.726401 2.556233 0.999981 3.030050 8.029396 0.527253 1.221159 -0.725935 0.011688 -0.014864 -0.000859 0.018928 -0.006355 -0.000129 -0.001514 0.002620 -0.012469 -0.005569 -0.003056 0.008625 1.551942 1.983344 -0.122501 -0.002408 1.314603 -0.048045 1.357879 -0.000003 45 H -0.092851 6.464334 7.718526 0.151171 1.042173 0.77412301E+01 0.74219241E+02 1.606654 1.552127 -0.942937 2.432456 0.999229 3.202264 8.423170 0.547424 1.167014 -0.736759 -0.009786 0.001273 0.012622 0.016022 0.000472 -0.003872 0.003497 0.001787 -0.000706 -0.005539 0.000473 0.005066 1.610992 1.280811 -0.006870 -0.140295 1.651269 0.303847 1.900897 -0.000001 46 H -0.101742 6.215012 6.170693 0.150506 1.023695 0.74089849E+01 0.72334860E+02 1.761742 1.648142 -1.363154 2.242066 0.993309 3.732374 10.895572 0.456305 1.374870 -0.686884 -0.008312 -0.001584 -0.015915 0.018025 0.000300 0.000873 -0.003305 0.004942 0.009208 -0.005367 0.000855 0.004512 1.840904 1.374475 0.054773 0.047994 1.673351 -0.516272 2.474888 -0.000001 47 H 3.317193 4.018342 2.190552 0.101714 1.167728 0.84612432E+01 0.83764380E+02 1.796426 1.674196 -0.955631 2.428592 0.998047 3.453125 9.530458 0.498048 1.242252 -0.718256 -0.007696 -0.042116 -0.025619 0.049893 -0.008055 -0.001947 0.010530 -0.007246 -0.015867 -0.012201 -0.004000 0.016201 1.837291 1.647287 0.249964 0.149719 2.117058 0.451942 1.747527 0.000003 48 H 5.517032 4.497928 2.848012 0.136364 0.976235 0.67610267E+01 0.63774870E+02 1.644864 1.536194 -0.844422 2.498363 0.999477 3.270063 9.035705 0.496088 1.308913 -0.703456 0.034041 -0.021590 -0.010925 0.041765 -0.005491 -0.001849 0.012672 -0.001092 -0.026494 -0.016439 0.001129 0.015309 1.707685 2.040388 -0.474477 -0.107639 1.660798 0.085800 1.421867 0.000002 49 H 5.927081 6.327909 4.077434 0.118919 1.046316 0.72868625E+01 0.70352903E+02 1.744766 1.607985 -1.023328 2.397448 0.997516 3.532749 10.023380 0.476771 1.330622 -0.697394 0.034864 0.001602 0.007584 0.035715 0.003953 0.002339 0.008156 0.005036 -0.007351 -0.010125 0.000417 0.009707 1.838202 2.590416 0.032007 0.294229 1.447705 0.025063 1.476484 -0.000000 50 H 5.009182 8.445392 5.209563 0.113437 1.052127 0.73371073E+01 0.69296249E+02 1.605813 1.505495 -0.741161 2.526243 0.999798 3.152600 8.187261 0.559830 1.158417 -0.739313 0.028593 0.007371 0.014401 0.032852 -0.001975 0.005537 0.010412 0.002517 -0.029897 -0.017034 0.007323 0.009711 1.647713 2.139234 0.145307 0.257446 1.365588 0.129529 1.438318 0.000000 51 H 3.351183 9.813693 5.607577 0.116908 1.127632 0.78562148E+01 0.75340294E+02 1.671452 1.549791 -0.814422 2.492974 0.999498 3.186933 8.290236 0.557093 1.146474 -0.742586 0.012826 0.031966 0.011429 0.036290 0.002106 0.005377 0.011014 0.004253 -0.049665 -0.021578 0.006848 0.014730 1.730796 1.460593 0.123173 0.097397 2.073147 0.506270 1.658649 0.000001 52 H 0.819808 10.156910 5.672438 0.114691 1.078145 0.74453970E+01 0.70420120E+02 1.621153 1.508279 -0.758419 2.521075 0.999780 3.120526 8.051038 0.565185 1.145794 -0.742993 0.001365 0.028531 0.019122 0.034374 -0.003496 0.000993 0.011326 0.003123 -0.021902 -0.015245 0.004525 0.010720 1.676332 1.373904 0.030072 0.065418 1.940798 0.497721 1.714293 -0.000001 53 H -1.240069 9.590596 4.854298 0.121070 1.043791 0.72101780E+01 0.67519080E+02 1.571185 1.473621 -0.767200 2.516488 0.999841 3.072435 7.837712 0.579120 1.129424 -0.747119 -0.026819 0.022191 0.008840 0.035915 -0.005303 0.003431 0.015398 0.008159 -0.031718 -0.022251 0.008646 0.013605 1.610006 1.891403 -0.361717 -0.145028 1.570848 0.108173 1.367768 0.000000 54 H 8.067460 7.756650 3.468619 0.083394 1.080460 0.73745816E+01 0.71643733E+02 1.799376 1.626676 -1.034089 2.375705 0.997001 3.745612 10.773269 0.468564 1.345538 -0.693215 -0.039985 -0.010211 -0.017321 0.044755 -0.000272 0.003378 0.005469 0.019031 -0.027776 -0.013282 -0.001354 0.014636 1.922333 2.580735 0.242686 0.489388 1.520707 0.080390 1.665556 0.000001 55 C 7.357704 6.772037 0.464350 0.707886 21.361051 0.21667544E+03 0.43854807E+04 7.391739 5.433929 -0.416578 1.941865 0.998385 21.791226 62.932941 0.592174 0.511034 -0.986804 0.059899 0.010411 0.011574 0.061889 -0.008027 -0.013609 0.070462 -0.126110 -0.055937 -0.064089 -0.047772 0.111861 9.097625 12.924669 0.456354 0.882311 5.937582 -2.409123 8.430624 0.000021 56 C 5.884786 6.706820 0.216697 -0.185425 39.775772 0.52071847E+03 0.12816816E+05 10.351470 7.820848 -0.243386 1.902143 0.998191 30.429664 89.736007 0.564928 0.440490 -1.048547 -0.003622 0.000062 -0.002947 0.004670 0.006767 -0.001476 -0.020961 -0.042883 0.050408 -0.030964 -0.005487 0.036452 12.873541 21.011195 -0.432796 1.345869 10.322211 2.379041 7.287218 -0.000002 57 C 5.087903 7.744063 0.616185 0.093063 32.237215 0.42870269E+03 0.10054997E+05 9.007602 7.063627 -0.091626 1.979460 0.999502 27.098283 78.101446 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85.092026 0.606380 0.412850 -1.073452 0.006081 0.000892 -0.003146 0.006905 -0.009536 0.005519 -0.000320 0.027987 -0.051873 -0.018127 -0.008115 0.026242 14.078961 8.734566 4.376079 -3.080894 10.941272 -2.925541 22.561043 0.000000 99 C 7.393469 2.783997 6.259141 0.085630 35.383640 0.41763144E+03 0.96542897E+04 9.364863 6.817867 0.107997 2.039344 0.999613 26.486485 73.840972 0.634810 0.417383 -1.070867 -0.014575 -0.028020 -0.092839 0.098064 0.032454 0.015748 0.032517 -0.016376 0.039945 -0.041683 -0.014592 0.056275 11.463361 7.251603 3.534859 -2.149627 9.270421 -1.394056 17.868061 -0.000005 100 C 6.962144 2.036561 5.029719 -0.511532 27.291277 0.43596363E+03 0.10264190E+05 7.705253 6.785042 0.170980 2.008872 0.998601 32.282389 93.097113 0.656970 0.395992 -1.076874 0.024481 0.050625 0.059664 0.081988 -0.002397 0.004973 0.019498 0.026968 0.070248 -0.032496 0.001698 0.030798 8.125413 6.360692 0.478459 -0.042501 7.424822 0.741937 10.590726 -0.000003 101 C -0.833502 4.647197 7.220271 0.091808 34.496491 0.40048672E+03 0.91786828E+04 9.225818 6.686894 0.032911 2.018800 0.999623 26.347608 73.589101 0.638296 0.418689 -1.068022 0.063344 0.064644 -0.038223 0.098246 0.039752 0.004669 0.006197 -0.021460 -0.061401 -0.030942 -0.021295 0.052236 11.274160 7.576161 3.973080 -2.349508 9.413805 -1.901477 16.832514 -0.000005 102 C 0.069607 5.817716 7.027161 -0.512202 27.908342 0.44775811E+03 0.10648029E+05 7.891655 6.903401 0.039087 1.964102 0.998035 32.901712 96.407552 0.645307 0.399130 -1.071161 -0.051902 -0.075804 0.007734 0.092195 -0.002907 -0.008273 0.000204 0.002021 0.008222 -0.008043 -0.001900 0.009943 8.369763 7.434637 2.272730 -1.145000 8.481475 -1.601179 9.193178 -0.000008 103 C 3.479578 4.788521 2.685858 0.140520 24.614956 0.31538564E+03 0.68787416E+04 7.499684 6.047216 0.005191 2.034195 0.999255 25.357490 71.420950 0.645860 0.434811 -1.047289 -0.026071 0.032116 0.021442 0.046593 0.012246 -0.022520 -0.028959 -0.066281 0.113347 -0.057802 -0.005140 0.062942 8.292135 11.523835 -0.378071 0.698564 7.524412 2.006979 5.828157 -0.000002 104 C 4.822286 5.067769 3.086821 -0.092856 28.353816 0.39881776E+03 0.91852279E+04 8.144014 6.724854 0.074281 2.024223 0.999110 27.881873 79.592525 0.625415 0.425229 -1.057599 0.004132 0.012810 -0.001812 0.013581 0.003019 -0.005673 -0.010257 0.007315 0.001949 -0.012283 -0.000716 0.013000 8.932952 12.761670 -0.945766 1.088983 7.749315 1.772337 6.287872 -0.000003 105 C 5.056208 6.151375 3.801772 -0.076149 29.609873 0.39659035E+03 0.91592083E+04 8.482984 6.770465 -0.019523 1.990011 0.998948 28.312974 82.043312 0.611877 0.433437 -1.048181 -0.005839 -0.008228 -0.009765 0.014041 0.006292 -0.010515 -0.029924 0.004488 0.060785 -0.030141 -0.010952 0.041093 9.470910 13.080201 -2.436375 0.200894 8.864291 2.260083 6.468238 -0.000005 106 C 4.035486 7.048434 4.159985 0.060680 32.584040 0.39993843E+03 0.91600192E+04 8.855573 6.699377 0.086125 2.048801 0.999515 26.032117 72.607114 0.635471 0.420830 -1.067005 0.026254 0.014142 0.009739 0.031371 0.000158 -0.001123 0.010314 -0.014741 -0.003291 -0.008483 -0.006195 0.014678 10.101232 12.547757 -2.529791 -0.393264 10.629325 3.687403 7.126613 -0.000003 107 C 4.163142 8.216722 4.897048 -0.120099 30.820253 0.38080710E+03 0.86691041E+04 8.449863 6.499022 0.164177 2.029481 0.999865 28.535341 80.968455 0.646866 0.415932 -1.063530 -0.005761 -0.022217 -0.009352 0.024784 0.011315 0.011949 -0.010691 0.011539 -0.005603 -0.023156 0.007234 0.015922 9.265415 10.880283 -1.912046 -0.149596 9.852758 3.546825 7.063205 -0.000007 108 C 3.182057 9.006666 5.175658 -0.152876 33.106135 0.41068979E+03 0.95088584E+04 8.840882 6.723522 0.160221 2.017989 0.999805 29.235225 83.121378 0.640886 0.412773 -1.067664 -0.020299 -0.005665 -0.016187 0.026573 0.014194 0.012155 0.014280 -0.010143 -0.062647 -0.027579 -0.004527 0.032105 9.847178 13.317768 -1.186169 0.485930 9.447558 3.016803 6.776208 -0.000007 109 C 1.817076 8.653062 4.823342 0.061675 32.347272 0.39396963E+03 0.90015276E+04 8.834409 6.669072 0.013488 2.025542 0.999500 26.037321 72.852570 0.633218 0.423350 -1.063985 0.017894 0.017652 0.017252 0.030487 -0.005605 0.008544 -0.002459 0.029247 -0.046198 -0.017399 -0.007887 0.025286 9.977602 14.482515 -1.326048 0.529609 8.865624 2.721702 6.584665 0.000001 110 C 0.726004 9.409537 5.128486 -0.089123 29.147955 0.37606308E+03 0.85198351E+04 8.180535 6.461520 0.305372 2.086192 0.999822 27.803501 78.266069 0.649375 0.416332 -1.065082 -0.006199 -0.003228 -0.010997 0.013030 0.007887 -0.003088 -0.007939 -0.045474 0.035407 -0.030041 0.006112 0.023929 8.988150 11.501655 -1.369961 0.673909 8.655579 2.643208 6.807217 -0.000004 111 C -0.490690 9.081333 4.647921 -0.139341 29.050308 0.40129875E+03 0.92142829E+04 8.101526 6.641113 0.373582 2.102756 0.999810 28.231527 79.269682 0.647243 0.412140 -1.070804 0.019190 0.001207 -0.005992 0.020140 -0.009682 -0.000055 0.015321 -0.005217 -0.039361 -0.021717 0.000338 0.021379 8.719881 10.661662 -0.549890 1.029385 8.695046 2.374267 6.802935 -0.000006 112 C -0.590138 7.951838 3.826832 0.136477 24.990020 0.31733893E+03 0.69496457E+04 7.645035 6.097944 0.067438 2.051830 0.999571 25.582871 72.803796 0.636491 0.439415 -1.041888 0.049549 -0.009887 -0.000695 0.050531 0.023997 -0.006727 -0.055536 0.021092 0.068742 -0.063791 -0.002140 0.065931 8.550347 11.113507 -0.669722 1.345236 8.192603 1.960380 6.344932 0.000001 113 C 1.584615 7.535949 4.036158 0.132588 32.832327 0.39742197E+03 0.91812465E+04 9.189409 6.865958 -0.229931 1.946579 0.999300 26.598934 77.034209 0.596039 0.444817 -1.041636 -0.066943 -0.007990 -0.017890 0.069751 -0.004045 -0.006193 -0.037027 0.032138 0.013895 -0.046449 0.014178 0.032272 10.777468 15.379294 -1.990259 0.025564 9.800933 3.010037 7.152177 -0.000001 114 C 2.711616 6.678220 3.707428 0.114712 32.973940 0.41632332E+03 0.97102633E+04 9.181573 7.004179 -0.177744 1.958100 0.999308 26.921753 77.817459 0.594280 0.441891 -1.045507 -0.002997 -0.058317 -0.033093 0.067120 -0.009893 -0.016477 -0.020198 -0.057915 0.067218 -0.047637 0.006777 0.040860 10.623379 14.857342 -2.374893 -0.410148 9.984009 3.118134 7.028787 -0.000001 115 N 3.618964 1.543844 11.757632 -0.347899 41.101642 0.62133698E+03 0.15752027E+05 9.988061 8.169934 -0.211997 1.921746 0.998213 30.595651 87.298441 0.599730 0.402848 -1.088017 -0.188622 -0.031900 -0.067058 0.202713 -0.039564 -0.055746 -0.010880 -0.210263 0.155088 -0.153868 0.067361 0.086507 11.043204 13.380607 -1.941113 -0.971942 11.506747 3.478731 8.242258 -0.000007 116 N 5.704199 -0.054761 11.213680 -0.352205 42.254520 0.61043837E+03 0.15422394E+05 10.238200 8.114230 -0.216311 1.926164 0.997953 30.410294 86.895347 0.599394 0.404468 -1.085870 -0.022655 -0.156905 -0.111397 0.193757 -0.012761 -0.003807 -0.094684 0.132565 -0.029967 -0.134489 0.060520 0.073968 11.796851 18.016283 -1.543398 0.966111 9.746215 1.583390 7.628054 -0.000007 117 N 2.467315 5.563913 2.983632 -0.347899 41.101646 0.62133707E+03 0.15752029E+05 9.988062 8.169935 -0.211995 1.921747 0.998213 30.595653 87.298449 0.599730 0.402848 -1.088017 0.188622 0.031900 0.067059 0.202713 -0.039564 -0.055746 -0.010881 -0.210263 0.155088 -0.153868 0.067361 0.086507 11.043205 13.380608 -1.941113 -0.971942 11.506746 3.478731 8.242259 -0.000007 118 N 0.382080 7.162518 3.527584 -0.352205 42.254515 0.61043829E+03 0.15422392E+05 10.238198 8.114229 -0.216311 1.926164 0.997953 30.410292 86.895333 0.599394 0.404468 -1.085870 0.022655 0.156905 0.111397 0.193757 -0.012761 -0.003807 -0.094684 0.132565 -0.029967 -0.134489 0.060520 0.073968 11.796849 18.016280 -1.543398 0.966111 9.746213 1.583389 7.628053 -0.000007 119 O 5.096780 1.318047 14.381577 -0.699903 50.154760 0.77319817E+03 0.20361843E+05 10.851107 8.681404 0.050178 2.027345 0.995066 30.547274 84.135875 0.636296 0.365528 -1.133482 -0.015598 -0.013546 0.080934 0.083529 0.008278 -0.047082 0.014861 -0.089038 -0.025616 -0.075982 0.023402 0.052579 12.997409 14.738517 4.316247 -5.657922 10.254525 -4.993217 13.999187 -0.000012 120 O 7.805096 6.204754 1.453489 -0.631205 47.433610 0.66422295E+03 0.16839426E+05 10.490129 8.055433 -0.000880 2.044659 0.992900 28.716388 77.592772 0.659474 0.366349 -1.132895 -0.036957 0.024927 -0.019277 0.048568 -0.014837 0.007421 0.021702 -0.118452 0.109905 -0.080259 0.019409 0.060850 12.815496 13.791490 -3.429864 6.090083 9.181641 -4.906035 15.473357 -0.000010 121 O 4.882773 3.996151 13.194905 -0.663110 38.731640 0.62530181E+03 0.15595943E+05 9.108748 7.730385 0.358474 2.136733 0.995845 29.473729 78.674133 0.685236 0.358380 -1.140546 -0.017499 0.031987 0.005407 0.036859 0.087393 0.045145 -0.031547 0.046805 0.052893 -0.119586 0.032848 0.086738 10.401761 11.237980 5.100572 1.643378 12.951327 2.443225 7.015976 -0.000009 122 O -2.430825 3.933803 13.227336 -0.621121 33.416331 0.54030567E+03 0.13007727E+05 8.210186 7.179701 0.427506 2.179711 0.995369 28.229478 74.312359 0.711115 0.357770 -1.139712 0.010685 0.038756 0.010695 0.041600 -0.069551 -0.029064 -0.031575 -0.002401 0.104547 -0.100556 0.047513 0.053044 9.183211 9.543882 -3.668812 -1.390700 11.115589 2.096721 6.890162 -0.000005 123 O -1.885959 2.140131 10.727218 -0.642861 42.522239 0.66266292E+03 0.16781801E+05 9.757997 8.033574 0.107531 2.071210 0.993086 29.053655 78.336707 0.662223 0.365221 -1.134322 0.038075 0.011890 -0.028208 0.048854 -0.009103 0.074139 -0.011749 -0.054792 -0.051827 -0.092186 0.028251 0.063934 11.527560 10.547436 -2.223351 2.279693 9.627657 -5.250430 14.407588 -0.000008 124 O 5.712707 3.116558 10.364583 -0.638018 32.822753 0.54297546E+03 0.13118817E+05 8.133539 7.217138 0.387612 2.153409 0.996383 28.862907 76.700448 0.704710 0.359734 -1.135491 -0.003279 0.025510 -0.048027 0.054481 0.018706 -0.025929 0.070776 0.040888 -0.155288 -0.106195 0.052107 0.054088 8.895078 10.859395 -0.339217 -3.723169 6.034086 -0.350193 9.791754 -0.000010 125 O 0.989499 5.789710 0.359687 -0.699903 50.154751 0.77319802E+03 0.20361838E+05 10.851106 8.681403 0.050178 2.027345 0.995066 30.547271 84.135864 0.636296 0.365528 -1.133482 0.015598 0.013546 -0.080934 0.083529 0.008278 -0.047082 0.014861 -0.089038 -0.025616 -0.075982 0.023402 0.052580 12.997408 14.738514 4.316246 -5.657921 10.254523 -4.993216 13.999186 -0.000012 126 O -1.718817 0.903003 13.287775 -0.631205 47.433628 0.66422325E+03 0.16839435E+05 10.490131 8.055435 -0.000880 2.044659 0.992900 28.716394 77.592794 0.659474 0.366349 -1.132895 0.036957 -0.024927 0.019278 0.048568 -0.014837 0.007420 0.021702 -0.118452 0.109905 -0.080259 0.019409 0.060850 12.815499 13.791494 -3.429865 6.090084 9.181644 -4.906037 15.473360 -0.000010 127 O 1.203506 3.111606 1.546359 -0.663110 38.731621 0.62530146E+03 0.15595932E+05 9.108743 7.730381 0.358476 2.136734 0.995845 29.473728 78.674116 0.685237 0.358380 -1.140546 0.017499 -0.031988 -0.005408 0.036860 0.087392 0.045145 -0.031547 0.046805 0.052893 -0.119586 0.032849 0.086737 10.401755 11.237974 5.100568 1.643377 12.951319 2.443223 7.015973 -0.000009 128 O 8.517104 3.173954 1.513928 -0.621121 33.416296 0.54030498E+03 0.13007706E+05 8.210180 7.179697 0.427507 2.179712 0.995369 28.229462 74.312301 0.711115 0.357770 -1.139712 -0.010685 -0.038755 -0.010695 0.041600 -0.069551 -0.029064 -0.031575 -0.002400 0.104545 -0.100556 0.047512 0.053044 9.183204 9.543875 -3.668809 -1.390699 11.115580 2.096719 6.890157 -0.000005 129 O 7.972238 4.967626 4.014046 -0.642862 42.522255 0.66266322E+03 0.16781810E+05 9.757999 8.033575 0.107532 2.071210 0.993086 29.053662 78.336729 0.662223 0.365221 -1.134322 -0.038074 -0.011890 0.028208 0.048854 -0.009103 0.074139 -0.011749 -0.054792 -0.051827 -0.092186 0.028251 0.063934 11.527563 10.547438 -2.223351 2.279693 9.627659 -5.250432 14.407591 -0.000008 130 O 0.373572 3.991199 4.376681 -0.638018 32.822763 0.54297566E+03 0.13118823E+05 8.133541 7.217140 0.387611 2.153409 0.996383 28.862912 76.700467 0.704710 0.359734 -1.135491 0.003279 -0.025510 0.048027 0.054481 0.018705 -0.025929 0.070776 0.040888 -0.155289 -0.106195 0.052107 0.054088 8.895081 10.859398 -0.339216 -3.723170 6.034087 -0.350194 9.791757 -0.000010 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000108 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= 54057 The rms potential error without charges in kcal/mol is= 8.98582 The rms potential error with partial charges in kcal/mol is= 0.74770 The RRMSE value at monopole order= 0.08321 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.74866 The RRMSE value at monopole order with cloud penetration is= 0.08332 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.38773 The RRMSE value at dipole order= 0.04315 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.39352 The RRMSE value at dipole order with cloud penetration= 0.04379 ****************************************************** 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.