312 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.282000 0.000000 0.000000 }, { 0.000000 15.436000 0.000000 }, { -7.641194 -7.022089 22.314674 }] Zn 3.761356 8.697121 17.878517 0.851699 Zn -3.908501 0.972695 14.920484 0.846676 Zn -3.761667 0.979121 17.878517 0.850580 Zn 3.908242 8.690695 14.920484 0.846565 Zn 11.402473 7.434790 4.436157 0.850580 Zn 3.732564 -0.276784 7.394190 0.846565 Zn 3.879450 -0.283210 4.436157 0.851699 Zn 11.549307 7.441216 7.394190 0.846676 H -1.138667 4.326681 18.164145 0.111212 H 0.478169 6.002196 18.137367 0.117140 H 0.580594 5.877501 14.089485 0.118358 H -1.011791 4.189220 14.102874 0.120488 H 6.454989 5.413296 14.647352 0.116146 H 8.061129 3.740058 14.549167 0.117537 H 7.944950 3.431280 18.605975 0.117810 H 6.303663 5.086563 18.672919 0.114484 H 4.648607 7.348331 20.417927 0.103925 H 12.034572 14.546786 0.392738 0.149698 H 2.282939 -4.503162 22.109379 0.142066 H 2.561091 -4.825043 19.806505 0.097178 H 8.418819 14.088239 4.052345 0.123045 H 8.313352 -1.302336 6.399849 0.123239 H 12.439492 3.683480 6.448941 0.119820 H 12.465492 3.691802 4.092511 0.126421 H 10.356499 2.862039 12.875567 0.105421 H 9.934736 2.981058 10.603933 0.150178 H 11.129791 -0.866353 10.282602 0.146339 H -3.736558 -0.872271 12.567624 0.104589 H 1.138351 -3.391319 18.164145 0.111655 H -0.478484 -1.715804 18.137367 0.117303 H -0.580838 -1.840499 14.089485 0.119088 H 1.011546 -3.528780 14.102874 0.120683 H 8.826756 -2.304704 14.647352 0.116847 H 7.220619 -3.977942 14.549167 0.117786 H 7.336726 -4.286720 18.605975 0.118846 H -6.303987 -2.631437 18.672919 0.113449 H -4.648962 -0.369669 20.417927 0.104570 H 3.247422 6.828786 0.392738 0.149835 H -2.283323 3.214838 22.109379 0.143951 H -2.561435 2.892957 19.806505 0.096555 H 6.863111 6.370239 4.052345 0.122379 H 6.968536 6.415664 6.399849 0.125218 H 2.842396 11.401480 6.448941 0.120864 H 2.816437 11.409802 4.092511 0.124824 H 4.925277 10.580039 12.875567 0.106545 H 5.347080 10.699058 10.603933 0.148272 H 4.152030 6.851647 10.282602 0.146160 H 3.736340 6.845729 12.567624 0.104857 H 6.502455 11.805230 4.150529 0.111655 H 8.119290 10.129715 4.177307 0.117303 H 8.221644 10.254410 8.225189 0.119088 H 6.629260 11.942691 8.211800 0.120683 H -1.185950 10.718615 7.667322 0.116847 H 0.420187 12.391853 7.765507 0.117786 H 0.304080 12.700631 3.708699 0.118845 H 13.944793 11.045348 3.641755 0.113448 H 12.289768 8.783580 1.896747 0.104570 H 4.393384 1.585125 21.921936 0.149835 H 9.924129 5.199073 0.205295 0.143951 H 10.202241 5.520954 2.508169 0.096555 H 0.777695 2.043672 18.262329 0.122379 H 0.672270 1.998247 15.914825 0.125218 H 4.798410 -2.987569 15.865733 0.120864 H 4.824369 -2.995891 18.222163 0.124824 H 2.715529 -2.166128 9.439107 0.106545 H 2.293726 -2.285147 11.710741 0.148272 H 3.488776 1.562264 12.032072 0.146160 H 3.904466 1.568182 9.747050 0.104857 H 8.779473 4.087230 4.150529 0.111212 H 7.162637 2.411715 4.177307 0.117140 H 7.060212 2.536410 8.225189 0.118358 H 8.652597 4.224691 8.211800 0.120488 H 1.185817 3.000615 7.667322 0.116146 H -0.420323 4.673853 7.765507 0.117537 H -0.304144 4.982631 3.708699 0.117810 H 1.337143 3.327348 3.641755 0.114484 H 2.992199 1.065580 1.896747 0.103925 H -4.393766 -6.132875 21.921936 0.149698 H 5.357867 12.917073 0.205295 0.142066 H 5.079715 13.238954 2.508169 0.097178 H -0.778013 -5.674328 18.262329 0.123045 H -0.672546 9.716247 15.914825 0.123239 H -4.798686 4.730431 15.865733 0.119820 H -4.824686 4.722109 18.222163 0.126421 H -2.715693 5.551872 9.439107 0.105421 H -2.293930 5.432853 11.710741 0.150178 H -3.488985 9.280264 12.032072 0.146339 H 11.377364 9.286182 9.747050 0.104589 C -2.255764 2.996611 16.166089 0.582676 C -1.236454 4.090470 16.133509 -0.027465 C -0.787174 4.636455 17.336717 -0.120528 C 0.175592 5.629696 17.319757 -0.111375 C 0.707417 6.092243 16.114765 -0.015692 C 0.239798 5.553553 14.917806 -0.108455 C -0.710743 4.558912 14.924500 -0.114231 C 1.790910 7.120838 16.132617 0.594934 C 5.296596 6.580576 16.686913 0.596753 C 6.250193 5.431583 16.659243 -0.019922 C 6.766735 5.014280 15.449341 -0.105621 C 7.723389 4.027233 15.387753 -0.111581 C 8.201705 3.442744 16.582927 -0.031309 C 7.651543 3.839418 17.799523 -0.112205 C 6.678079 4.824645 17.842367 -0.108834 C 9.352440 2.464816 16.536512 0.590935 C 4.141241 8.071349 20.764250 0.118223 C 4.005220 8.171052 22.129908 -0.205800 C 10.932740 0.822656 0.324009 0.257967 C 2.755155 -5.258880 21.778676 -0.195408 C 2.932438 -5.460318 20.407662 0.117208 C 9.893546 0.033911 2.374281 0.448330 C 9.757524 0.141866 3.846157 -0.055875 C 8.947572 -0.723007 4.534342 -0.061866 C 8.884903 -0.700774 5.935257 -0.057655 C 9.656638 0.204017 6.635938 -0.057921 C 9.635231 0.188625 8.107367 0.453146 C 11.270404 2.083880 8.127897 0.456826 C 11.241381 2.093241 6.646203 -0.057622 C 11.952000 3.023924 5.969622 -0.059172 C 11.976464 3.023446 4.553532 -0.058632 C 11.302534 2.068980 3.848835 -0.070100 C 11.429387 2.011122 2.374728 0.452413 C 10.504807 1.102649 4.540590 0.025462 C 10.458949 1.138632 5.951770 0.028075 C 10.524606 2.097113 12.338676 0.117557 C 10.280106 2.182497 10.988192 -0.204175 C 10.552132 1.073413 10.196021 0.257083 C 10.986136 -0.079669 10.794500 -0.209366 C -4.068174 -0.079318 12.161944 0.108600 C 2.255483 -4.721389 16.166089 0.580743 C 1.236174 -3.627530 16.133509 -0.027723 C 0.786872 -3.081545 17.336717 -0.122667 C -0.175894 -2.088304 17.319757 -0.109817 C -0.707697 -1.625757 16.114765 -0.015702 C -0.240057 -2.164447 14.917806 -0.110130 C 0.710483 -3.159088 14.924500 -0.113078 C -1.791191 -0.597162 16.132617 0.594919 C -5.296886 -1.137424 16.686913 0.596564 C 9.031517 -2.286417 16.659243 -0.016804 C 8.514996 -2.703720 15.449341 -0.108088 C 7.558343 -3.690767 15.387753 -0.111204 C 7.080006 -4.275256 16.582927 -0.032033 C 7.630148 -3.878582 17.799523 -0.112437 C 8.603611 -2.893355 17.842367 -0.109260 C 5.929272 10.182816 16.536512 0.591115 C -4.141603 0.353349 20.764250 0.117447 C -4.005605 0.453052 22.129908 -0.205031 C 4.349254 8.540656 0.324009 0.256866 C -2.755534 2.459120 21.778676 -0.198097 C -2.932793 2.257682 20.407662 0.118841 C 5.388413 7.751911 2.374281 0.452361 C 5.524410 7.859866 3.846157 -0.060401 C 6.334350 6.994993 4.534342 -0.059649 C 6.396994 7.017226 5.935257 -0.060436 C 5.625247 7.922017 6.635938 -0.058309 C 5.646629 7.906625 8.107367 0.450410 C 4.011454 9.801880 8.127897 0.455630 C 4.040503 9.811241 6.646203 -0.058227 C 3.329896 10.741924 5.969622 -0.060046 C 3.305457 10.741446 4.553532 -0.055585 C 3.979399 9.786980 3.848835 -0.072762 C 3.852572 9.729122 2.374728 0.453147 C 4.777114 8.820649 4.540590 0.028732 C 4.822947 8.856632 5.951770 0.029475 C 4.757179 9.815113 12.338676 0.114444 C 5.001703 9.900497 10.988192 -0.199087 C 4.729690 8.791413 10.196021 0.253213 C 4.295676 7.638331 10.794500 -0.207703 C 4.067963 7.638682 12.161944 0.108267 C 5.385323 13.135300 6.148585 0.580743 C 6.404632 12.041441 6.181165 -0.027723 C 6.853934 11.495456 4.977957 -0.122666 C 7.816700 10.502215 4.994917 -0.109817 C 8.348503 10.039668 6.199909 -0.015702 C 7.880863 10.578358 7.396868 -0.110130 C 6.930323 11.572999 7.390174 -0.113078 C 9.431997 9.011073 6.182057 0.594919 C 12.937692 9.551335 5.627761 0.596564 C -1.390711 10.700328 5.655431 -0.016804 C -0.874190 11.117631 6.865333 -0.108088 C 0.082463 12.104678 6.926921 -0.111204 C 0.560800 12.689167 5.731747 -0.032033 C 0.010658 12.292493 4.515151 -0.112437 C -0.962805 11.307266 4.472307 -0.109260 C 1.711534 -1.768905 5.778162 0.591115 C 11.782409 8.060562 1.550424 0.117447 C 11.646411 7.960859 0.184766 -0.205031 C 3.291552 -0.126745 21.990665 0.256866 C 10.396340 5.954791 0.535998 -0.198097 C 10.573599 6.156229 1.907012 0.118841 C 2.252393 0.662000 19.940393 0.452361 C 2.116396 0.554045 18.468517 -0.060401 C 1.306456 1.418918 17.780332 -0.059649 C 1.243812 1.396685 16.379417 -0.060436 C 2.015559 0.491894 15.678736 -0.058308 C 1.994177 0.507286 14.207307 0.450410 C 3.629352 -1.387969 14.186777 0.455630 C 3.600303 -1.397330 15.668471 -0.058227 C 4.310910 -2.328013 16.345052 -0.060046 C 4.335349 -2.327535 17.761142 -0.055585 C 3.661407 -1.373069 18.465839 -0.072762 C 3.788234 -1.315211 19.939946 0.453147 C 2.863692 -0.406738 17.774084 0.028732 C 2.817859 -0.442721 16.362904 0.029475 C 2.883627 -1.401202 9.975998 0.114444 C 2.639103 -1.486586 11.326482 -0.199087 C 2.911116 -0.377502 12.118653 0.253213 C 3.345130 0.775580 11.520174 -0.207703 C 3.572843 0.775229 10.152730 0.108267 C 9.896570 5.417300 6.148585 0.582676 C 8.877260 4.323441 6.181165 -0.027465 C 8.427980 3.777456 4.977957 -0.120528 C 7.465214 2.784215 4.994917 -0.111375 C 6.933389 2.321668 6.199909 -0.015692 C 7.401008 2.860358 7.396868 -0.108455 C 8.351549 3.854999 7.390174 -0.114231 C 5.849896 1.293073 6.182057 0.594934 C 2.344210 1.833335 5.627761 0.596753 C 1.390613 2.982328 5.655431 -0.019922 C 0.874071 3.399631 6.865333 -0.105621 C -0.082583 4.386678 6.926921 -0.111581 C -0.560899 4.971167 5.731747 -0.031309 C -0.010737 4.574493 4.515151 -0.112205 C 0.962727 3.589266 4.472307 -0.108834 C -1.711634 5.949095 5.778162 0.590935 C 3.499565 0.342562 1.550424 0.118223 C 3.635586 0.242859 0.184766 -0.205800 C -3.291934 7.591255 21.990665 0.257967 C 4.885651 13.672791 0.535998 -0.195408 C 4.708368 13.874229 1.907012 0.117208 C -2.252740 8.380000 19.940393 0.448330 C -2.116718 8.272045 18.468517 -0.055875 C -1.306766 9.136918 17.780332 -0.061866 C -1.244097 9.114685 16.379417 -0.057655 C -2.015832 8.209894 15.678736 -0.057921 C -1.994425 8.225286 14.207307 0.453146 C -3.629598 6.330031 14.186777 0.456827 C -3.600575 6.320670 15.668471 -0.057622 C -4.311194 5.389987 16.345052 -0.059172 C -4.335658 5.390465 17.761142 -0.058632 C -3.661728 6.344931 18.465839 -0.070100 C -3.788581 6.402789 19.939946 0.452413 C -2.864001 7.311262 17.774084 0.025462 C -2.818143 7.275279 16.362904 0.028075 C -2.883800 6.316798 9.975998 0.117557 C -2.639300 6.231414 11.326482 -0.204175 C -2.911326 7.340498 12.118653 0.257083 C -3.345330 8.493580 11.520174 -0.209365 C 11.708980 8.493229 10.152730 0.108600 N 3.600266 8.932058 19.897995 -0.191129 N -4.294354 0.990479 12.936709 -0.194195 N 10.741703 0.962197 1.744561 -0.242005 N 10.431417 1.141979 8.766543 -0.243836 N -3.600612 1.214058 19.897995 -0.191015 N 4.294130 8.708479 12.936709 -0.193511 N 4.540267 8.680197 1.744561 -0.244160 N 4.850431 8.859979 8.766543 -0.241649 N 11.241418 7.199853 2.416679 -0.191015 N 3.346676 -0.294568 9.377965 -0.193511 N 3.100539 -0.266286 20.570113 -0.244160 N 2.790375 -0.446068 13.548131 -0.241649 N 4.040540 -0.518147 2.416679 -0.191128 N 11.935160 7.423432 9.377965 -0.194195 N -3.100897 7.451714 20.570113 -0.242005 N -2.790611 7.271932 13.548131 -0.243836 O -2.656162 2.593440 17.300120 -0.571046 O -2.657671 2.557531 15.054818 -0.535062 O 2.188232 7.539849 17.248797 -0.566720 O 2.275359 7.471661 15.017776 -0.554636 O 4.911480 7.002247 17.828978 -0.564980 O 4.977212 7.093474 15.586800 -0.561025 O -5.477222 2.070494 17.637518 -0.553777 O 9.789515 2.172666 15.394894 -0.559120 O 9.306723 14.636258 1.707519 -0.440866 O 12.110970 2.768350 1.744115 -0.423242 O 8.982683 -0.614635 8.756724 -0.427752 O 11.964202 2.837133 8.765650 -0.418906 O 2.655861 -5.124560 17.300120 -0.570347 O 2.657409 10.275531 15.054818 -0.534189 O -2.188532 -0.178151 17.248797 -0.566193 O -2.275620 -0.246339 15.017776 -0.554890 O -4.911790 -0.715753 17.828978 -0.565107 O -4.977483 -0.624526 15.586800 -0.561415 O 5.476915 9.788494 17.637518 -0.553819 O 5.492217 9.890666 15.394894 -0.559396 O 5.975247 6.918258 1.707519 -0.441845 O 3.171000 10.486350 1.744115 -0.423209 O 6.299164 7.103365 8.756724 -0.425683 O 3.317646 10.555133 8.765650 -0.418859 O 4.984945 13.538471 5.014554 -0.570347 O 4.983397 -1.861620 7.259856 -0.534189 O 9.829338 8.592062 5.065877 -0.566193 O 9.916426 8.660250 7.296898 -0.554890 O 12.552596 9.129664 4.485696 -0.565107 O 12.618289 9.038437 6.727874 -0.561415 O 2.163891 -1.374583 4.677156 -0.553819 O 2.148589 -1.476755 6.919780 -0.559396 O 1.665559 1.495653 20.607155 -0.441845 O 4.469806 -2.072439 20.570559 -0.423209 O 1.341642 1.310546 13.557950 -0.425683 O 4.323160 -2.141222 13.549024 -0.418859 O 10.296968 5.820471 5.014554 -0.571046 O 10.298477 5.856380 7.259856 -0.535062 O 5.452574 0.874062 5.065877 -0.566720 O 5.365447 0.942250 7.296898 -0.554636 O 2.729326 1.411664 4.485696 -0.564980 O 2.663594 1.320437 6.727874 -0.561025 O 13.118028 6.343417 4.677156 -0.553777 O -2.148709 6.241245 6.919780 -0.559120 O -1.665917 -6.222347 20.607155 -0.440866 O -4.470164 5.645561 20.570559 -0.423242 O -1.341877 9.028546 13.557950 -0.427752 O -4.323396 5.576778 13.549024 -0.418906 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn 3.761356 8.697121 17.878517 0.851699 104.800429 0.20175212E+04 0.65450970E+05 18.259851 14.789541 0.287503 1.945252 0.996488 47.227529 130.375559 0.464393 0.406558 -1.138739 -0.012825 -0.006243 0.007944 0.016327 -0.004424 0.002491 -0.011133 0.000413 -0.323844 -0.108740 0.049784 0.058956 22.498492 22.437730 -0.226564 -0.044278 23.780394 1.718098 21.277351 0.000001 2 Zn -3.908501 0.972695 14.920484 0.846676 105.511686 0.19859311E+04 0.64194018E+05 18.401048 14.732543 0.272711 1.942507 0.996292 47.199088 130.204895 0.462331 0.409848 -1.136065 0.000798 -0.010919 -0.009786 0.014684 0.000676 -0.018538 0.002615 -0.026221 -0.296800 -0.101472 0.038846 0.062626 22.944550 23.617424 -0.567841 2.273006 23.574419 -0.782852 21.641807 0.000001 3 Zn -3.761667 0.979121 17.878517 0.850580 104.754877 0.20167336E+04 0.65411740E+05 18.245634 14.779509 0.294579 1.947304 0.996475 47.218742 130.290201 0.464939 0.406165 -1.139141 0.012978 -0.006556 0.007708 0.016457 0.003977 -0.002486 -0.010580 0.000769 -0.319330 -0.107174 0.049455 0.057719 22.479420 22.417528 0.227113 0.045651 23.759207 1.718045 21.261527 0.000001 4 Zn 3.908242 8.690695 14.920484 0.846565 105.543007 0.19864204E+04 0.64214228E+05 18.405512 14.734869 0.268445 1.941189 0.996346 47.207357 130.235055 0.462267 0.409876 -1.136038 -0.000673 -0.010824 -0.009291 0.014281 -0.001648 0.019852 0.002334 -0.024567 -0.297734 -0.102111 0.040089 0.062023 22.951873 23.623924 0.576874 -2.278401 23.577293 -0.781263 21.654403 0.000001 5 Zn 11.402473 7.434790 4.436157 0.850580 104.754880 0.20167337E+04 0.65411743E+05 18.245634 14.779509 0.294579 1.947304 0.996475 47.218743 130.290203 0.464939 0.406165 -1.139141 -0.012978 0.006556 -0.007708 0.016457 0.003977 -0.002486 -0.010580 0.000769 -0.319330 -0.107174 0.049455 0.057719 22.479420 22.417528 0.227113 0.045651 23.759207 1.718045 21.261527 0.000001 6 Zn 3.732564 -0.276784 7.394190 0.846565 105.543010 0.19864205E+04 0.64214231E+05 18.405512 14.734869 0.268445 1.941189 0.996346 47.207358 130.235057 0.462267 0.409876 -1.136038 0.000673 0.010824 0.009291 0.014281 -0.001648 0.019852 0.002334 -0.024567 -0.297735 -0.102111 0.040089 0.062023 22.951874 23.623924 0.576874 -2.278401 23.577293 -0.781263 21.654404 0.000001 7 Zn 3.879450 -0.283210 4.436157 0.851699 104.800429 0.20175212E+04 0.65450970E+05 18.259851 14.789541 0.287503 1.945252 0.996488 47.227529 130.375560 0.464393 0.406558 -1.138739 0.012825 0.006243 -0.007944 0.016326 -0.004424 0.002491 -0.011133 0.000413 -0.323844 -0.108740 0.049784 0.058956 22.498492 22.437730 -0.226564 -0.044277 23.780394 1.718097 21.277351 0.000001 8 Zn 11.549307 7.441216 7.394190 0.846676 105.511682 0.19859310E+04 0.64194015E+05 18.401047 14.732543 0.272711 1.942507 0.996292 47.199087 130.204892 0.462331 0.409848 -1.136065 -0.000798 0.010919 0.009786 0.014684 0.000676 -0.018538 0.002615 -0.026221 -0.296800 -0.101472 0.038846 0.062626 22.944550 23.617424 -0.567842 2.273006 23.574418 -0.782852 21.641807 0.000001 9 H -1.138667 4.326681 18.164145 0.111212 1.121364 0.84088621E+01 0.83399507E+02 1.765468 1.681322 -1.048686 2.371348 0.997634 3.552303 9.922726 0.489874 1.260654 -0.713194 -0.010556 -0.010908 0.035436 0.038551 0.006606 -0.000367 0.000028 -0.000264 0.059078 -0.016456 -0.003241 0.019697 1.809621 1.677640 0.183124 -0.335046 1.718252 -0.286642 2.032970 -0.000003 10 H 0.478169 6.002196 18.137367 0.117140 1.152851 0.88139680E+01 0.87442401E+02 1.726594 1.668597 -1.030817 2.386054 0.997933 3.363660 9.051374 0.521186 1.184575 -0.732740 0.013024 0.013314 0.037212 0.041613 0.005771 0.000669 0.001530 -0.000553 0.057310 -0.015339 -0.003881 0.019220 1.737458 1.619863 0.220090 0.202892 1.670133 0.283332 1.922378 -0.000004 11 H 0.580594 5.877501 14.089485 0.118358 1.180594 0.89520968E+01 0.89358059E+02 1.772515 1.695296 -0.994726 2.403672 0.998350 3.391473 9.221223 0.509683 1.203919 -0.728151 0.013727 0.011790 -0.036723 0.040940 0.004083 -0.001627 0.000355 -0.004066 0.054045 -0.013647 -0.004459 0.018106 1.793598 1.699348 0.230967 -0.267472 1.642420 -0.272798 2.039027 -0.000001 12 H -1.011791 4.189220 14.102874 0.120488 1.135353 0.85762979E+01 0.85163797E+02 1.764378 1.688834 -0.898857 2.452925 0.998870 3.413548 9.425985 0.494590 1.247111 -0.717781 -0.008580 -0.017654 -0.037601 0.042416 0.006527 -0.000836 0.004362 -0.001220 0.054204 -0.015967 -0.002803 0.018770 1.793408 1.626493 0.155416 0.273072 1.704960 0.238790 2.048772 -0.000001 13 H 6.454989 5.413296 14.647352 0.116146 1.151334 0.84727526E+01 0.82913679E+02 1.694757 1.609584 -1.041329 2.379311 0.997975 3.328072 8.783975 0.545846 1.146659 -0.741556 -0.009922 0.015811 -0.034588 0.039303 -0.005226 -0.001199 -0.002082 -0.000067 0.052256 -0.014106 -0.003502 0.017608 1.717553 1.619599 -0.302020 0.264721 1.636768 -0.288666 1.896291 0.000002 14 H 8.061129 3.740058 14.549167 0.117537 1.171759 0.86549418E+01 0.85711033E+02 1.762412 1.664038 -1.031985 2.388081 0.997859 3.405780 9.239444 0.515513 1.199758 -0.728397 0.011964 -0.009700 -0.037746 0.040767 -0.006878 -0.000853 -0.000614 -0.003283 0.055834 -0.016408 -0.002235 0.018643 1.797182 1.734274 -0.239957 -0.300243 1.608858 0.299484 2.048415 0.000001 15 H 7.944950 3.431280 18.605975 0.117810 1.193312 0.89182178E+01 0.88355699E+02 1.739485 1.655924 -0.994218 2.403126 0.998256 3.322156 8.808756 0.536186 1.153013 -0.740888 0.010940 -0.015865 0.037111 0.041817 -0.006543 -0.001155 -0.003973 -0.003515 0.053843 -0.016080 -0.002481 0.018561 1.760171 1.679468 -0.210752 0.202793 1.662027 -0.331929 1.939017 0.000010 16 H 6.303663 5.086563 18.672919 0.114484 1.188512 0.87432623E+01 0.85999322E+02 1.712749 1.621067 -1.065599 2.366748 0.997697 3.330762 8.734882 0.552490 1.127093 -0.746801 -0.013440 0.009078 0.036313 0.039770 -0.006664 -0.002560 -0.002580 0.002394 0.056230 -0.016514 -0.002606 0.019120 1.735317 1.681501 -0.248789 -0.346274 1.561726 0.198100 1.962725 0.000009 17 H 4.648607 7.348331 20.417927 0.103925 1.196616 0.83072908E+01 0.80789806E+02 1.738006 1.589742 -0.904364 2.446647 0.998738 3.282351 8.599860 0.552057 1.140840 -0.743464 0.027818 -0.037744 -0.015658 0.049433 -0.015928 0.001288 -0.004451 -0.011994 -0.000641 -0.017046 -0.001133 0.018179 1.813954 1.672311 -0.477418 -0.303544 1.973675 0.390129 1.795876 0.000007 18 H 12.034572 14.546786 0.392738 0.149698 1.008803 0.71351857E+01 0.66621567E+02 1.541671 1.472033 -0.839850 2.505246 0.999479 2.962148 7.537621 0.576018 1.138835 -0.745804 0.014607 -0.026982 0.022644 0.038133 -0.012922 0.002075 -0.003938 -0.012895 0.019282 -0.017659 0.003783 0.013876 1.557075 1.381512 -0.250901 0.154666 1.601973 -0.300519 1.687739 0.000010 19 H 2.282939 -4.503162 22.109379 0.142066 1.042017 0.75977844E+01 0.72910873E+02 1.645760 1.574862 -0.856218 2.490727 0.999248 3.167392 8.488984 0.521401 1.224135 -0.723948 -0.018200 0.030373 0.013509 0.037898 -0.014247 -0.003832 0.001349 -0.008365 0.014262 -0.017458 0.003698 0.013760 1.656957 1.439502 -0.283474 -0.109309 1.905111 0.229928 1.626260 -0.000004 20 H 2.561091 -4.825043 19.806505 0.097178 1.129683 0.78127486E+01 0.76379085E+02 1.802769 1.637914 -0.966314 2.411934 0.998062 3.580200 10.058748 0.486548 1.287684 -0.706604 -0.018039 0.034677 -0.028033 0.048101 -0.015014 -0.001014 -0.001571 -0.012661 -0.008217 -0.015161 -0.002530 0.017691 1.908597 1.537286 -0.262289 0.325751 1.922968 -0.548486 2.265536 -0.000002 21 H 8.418819 14.088239 4.052345 0.123045 1.101694 0.80527760E+01 0.79442084E+02 1.780892 1.672456 -1.090463 2.367506 0.996631 3.571322 10.128676 0.476657 1.302551 -0.703527 -0.025614 -0.025478 -0.018436 0.040559 0.010008 0.004107 0.004263 0.001434 -0.009764 -0.008436 -0.005283 0.013720 1.835779 1.800575 0.512852 0.193590 2.003811 0.256179 1.702950 -0.000003 22 H 8.313352 -1.302336 6.399849 0.123239 1.026188 0.73272678E+01 0.71357455E+02 1.764052 1.643266 -1.248302 2.290423 0.995010 3.729115 10.881590 0.455097 1.381990 -0.685820 -0.026652 -0.023453 0.019547 0.040528 0.003994 -0.004228 -0.001738 0.004618 -0.005130 -0.004383 -0.003282 0.007665 1.843441 1.863926 0.569818 -0.227124 2.049986 -0.261813 1.616411 -0.000002 23 H 12.439492 3.683480 6.448941 0.119820 1.006284 0.73123738E+01 0.71712547E+02 1.781888 1.672044 -1.494560 2.169567 0.992176 3.986162 11.962205 0.435613 1.433733 -0.674464 0.016333 0.028799 0.021092 0.039256 0.006419 0.003613 0.004312 -0.011523 0.000918 -0.009086 -0.002105 0.011191 1.853260 1.884845 0.483271 0.209832 2.012664 0.263410 1.662271 0.000001 24 H 12.465492 3.691802 4.092511 0.126421 1.043913 0.77547904E+01 0.76790239E+02 1.798929 1.703460 -1.387357 2.230889 0.992650 3.823206 11.341405 0.440804 1.403217 -0.681512 0.019072 0.030992 -0.018341 0.040751 0.008010 -0.004078 -0.006046 -0.009842 -0.002255 -0.009092 -0.004398 0.013490 1.843534 1.832748 0.438698 -0.154842 1.992730 -0.207561 1.705124 0.000002 25 H 10.356499 2.862039 12.875567 0.105421 1.145690 0.79161347E+01 0.77639392E+02 1.815102 1.645119 -1.177811 2.323072 0.995068 3.603656 10.138751 0.487107 1.282073 -0.707423 -0.008807 0.042026 0.025921 0.050156 -0.011880 0.004656 0.002016 -0.019865 0.006400 -0.017839 0.003419 0.014420 1.920728 1.425094 -0.106542 -0.070516 2.162332 0.629418 2.174760 0.000000 26 H 9.934736 2.981058 10.603933 0.150178 1.019161 0.73442448E+01 0.70030231E+02 1.639243 1.561771 -0.864641 2.495220 0.999296 3.122596 8.400110 0.515762 1.245428 -0.719311 -0.014081 0.034189 -0.014390 0.039676 -0.010744 0.005138 -0.000205 -0.020443 0.006327 -0.017019 0.002814 0.014205 1.663487 1.403278 -0.244497 0.171164 1.861044 -0.286774 1.726139 -0.000001 27 H 11.129791 -0.866353 10.282602 0.146339 1.043732 0.75242171E+01 0.71332382E+02 1.585203 1.517647 -0.948526 2.450264 0.998739 3.060304 7.897371 0.562820 1.147920 -0.742866 0.002673 -0.034175 -0.020025 0.039700 -0.007046 -0.001004 0.003564 -0.029849 0.015168 -0.019034 0.003724 0.015309 1.597361 1.291599 -0.115944 0.014002 1.821882 0.323384 1.678602 0.000001 28 H -3.736558 -0.872271 12.567624 0.104589 1.233335 0.87095161E+01 0.85608865E+02 1.773131 1.629476 -0.873269 2.466444 0.998671 3.262671 8.561311 0.545065 1.143229 -0.743941 0.018183 -0.042985 0.019751 0.050680 -0.010547 0.002959 0.000864 -0.032706 0.007402 -0.021096 0.002870 0.018225 1.848206 1.547087 -0.334637 0.252090 2.126886 -0.458676 1.870645 0.000000 29 H 1.138351 -3.391319 18.164145 0.111655 1.118712 0.83877311E+01 0.83165294E+02 1.765549 1.681535 -1.055618 2.368849 0.997551 3.549106 9.923111 0.488663 1.264150 -0.712463 0.010704 -0.010828 0.035312 0.038455 -0.006395 0.000266 -0.000151 -0.000214 0.058585 -0.016161 -0.003372 0.019532 1.809644 1.677748 -0.183021 0.334830 1.718385 -0.286427 2.032799 -0.000003 30 H -0.478484 -1.715804 18.137367 0.117303 1.155533 0.88386977E+01 0.87748481E+02 1.728962 1.670642 -1.034469 2.384476 0.997905 3.367774 9.065345 0.521008 1.184159 -0.732810 -0.013166 0.012972 0.036876 0.041248 -0.005656 -0.000721 0.001948 -0.000416 0.058565 -0.015441 -0.004253 0.019694 1.739903 1.621890 -0.220691 -0.203609 1.672317 0.284294 1.925503 -0.000004 31 H -0.580838 -1.840499 14.089485 0.119088 1.179390 0.89441592E+01 0.89280813E+02 1.773428 1.696272 -1.001814 2.401447 0.998306 3.389290 9.222738 0.508633 1.206377 -0.727602 -0.013397 0.011622 -0.036582 0.040655 -0.004318 0.001894 0.000286 -0.004204 0.053807 -0.013867 -0.004192 0.018059 1.794499 1.700343 -0.231094 0.267432 1.643337 -0.272757 2.039818 -0.000001 32 H 1.011546 -3.528780 14.102874 0.120683 1.140608 0.86234085E+01 0.85737713E+02 1.768478 1.692330 -0.945966 2.430572 0.998519 3.420002 9.445605 0.494641 1.245440 -0.718116 0.008214 -0.017656 -0.036956 0.041772 -0.006645 0.000760 0.004619 -0.000635 0.055244 -0.016269 -0.002910 0.019179 1.797713 1.629904 -0.156144 -0.274537 1.708660 0.240188 2.054576 -0.000001 33 H 8.826756 -2.304704 14.647352 0.116847 1.149749 0.84603013E+01 0.82778763E+02 1.694995 1.609843 -1.047325 2.377625 0.997917 3.325189 8.781689 0.544955 1.148715 -0.741069 0.010070 0.015585 -0.034455 0.039134 0.005174 0.001314 -0.002029 -0.000256 0.051960 -0.014013 -0.003498 0.017511 1.717792 1.619893 0.302082 -0.264687 1.637029 -0.288601 1.896454 0.000002 34 H 7.220619 -3.977942 14.549167 0.117786 1.171891 0.86560273E+01 0.85727440E+02 1.762839 1.664369 -1.034240 2.387209 0.997779 3.405551 9.240173 0.515339 1.200085 -0.728322 -0.011905 -0.009826 -0.037685 0.040724 0.006982 0.000836 -0.000681 -0.002840 0.055911 -0.016476 -0.002194 0.018670 1.797638 1.734645 0.240064 0.300446 1.609201 0.299698 2.049066 0.000001 35 H 7.336726 -4.286720 18.605975 0.118846 1.192664 0.89146826E+01 0.88338451E+02 1.741517 1.657740 -1.004753 2.399706 0.998182 3.319345 8.810829 0.534692 1.156001 -0.740187 -0.010793 -0.015841 0.036629 0.041342 0.006662 0.001099 -0.003905 -0.003646 0.053670 -0.016165 -0.002321 0.018486 1.762264 1.681431 0.211196 -0.203219 1.663942 -0.332608 1.941419 0.000010 36 H -6.303987 -2.631437 18.672919 0.113449 1.193331 0.87868543E+01 0.86532099E+02 1.716940 1.624754 -1.064666 2.366445 0.997697 3.338209 8.758512 0.552064 1.126608 -0.746912 0.013542 0.009224 0.036613 0.040112 0.006133 0.002811 -0.002578 0.002347 0.056612 -0.016088 -0.003203 0.019291 1.739639 1.685639 0.249822 0.347718 1.565312 0.198906 1.967966 0.000009 37 H -4.648962 -0.369669 20.417927 0.104570 1.193064 0.82781761E+01 0.80441226E+02 1.735097 1.587365 -0.946743 2.427596 0.998511 3.277851 8.586391 0.552219 1.141433 -0.743319 -0.027589 -0.037459 -0.015732 0.049110 0.016099 -0.001371 -0.004524 -0.012138 -0.001072 -0.017155 -0.001308 0.018463 1.810776 1.669527 0.476044 0.302648 1.970072 0.388999 1.792729 0.000007 38 H 3.247422 6.828786 0.392738 0.149835 1.007703 0.71242640E+01 0.66485015E+02 1.539417 1.469970 -0.837208 2.506005 0.999483 2.961233 7.529965 0.577051 1.137387 -0.746144 -0.014702 -0.026995 0.022560 0.038129 0.013206 -0.001990 -0.003967 -0.012594 0.019124 -0.017826 0.003823 0.014002 1.554768 1.379613 0.250329 -0.154350 1.599595 -0.299872 1.685096 0.000010 39 H -2.283323 3.214838 22.109379 0.143951 1.037881 0.75622135E+01 0.72502485E+02 1.643393 1.572779 -0.863149 2.488858 0.999164 3.159792 8.471590 0.520816 1.226642 -0.723398 0.018085 0.029711 0.012812 0.037067 0.013903 0.003835 0.001486 -0.008358 0.015137 -0.017259 0.003798 0.013461 1.654523 1.437585 0.282707 0.109007 1.902054 0.229322 1.623930 -0.000004 40 H -2.561435 2.892957 19.806505 0.096555 1.131403 0.78266953E+01 0.76566777E+02 1.806482 1.640818 -0.970649 2.410465 0.998046 3.584157 10.080648 0.485367 1.289953 -0.706135 0.018630 0.034843 -0.028009 0.048431 0.014562 0.001253 -0.001634 -0.012880 -0.008016 -0.014896 -0.002387 0.017283 1.912813 1.540136 0.263368 -0.327039 1.927304 -0.550644 2.271000 -0.000002 41 H 6.863111 6.370239 4.052345 0.122379 1.102644 0.80573038E+01 0.79470319E+02 1.779262 1.670847 -1.084133 2.368882 0.996696 3.570067 10.112592 0.477943 1.299316 -0.704209 0.025818 -0.025671 -0.018956 0.041048 -0.010024 -0.004059 0.003846 0.001279 -0.010170 -0.008350 -0.005232 0.013582 1.834108 1.798977 -0.512433 -0.193632 2.002074 0.256175 1.701274 -0.000003 42 H 6.968536 6.415664 6.399849 0.125218 1.021521 0.72902816E+01 0.70934524E+02 1.761465 1.641244 -1.252887 2.289820 0.994936 3.724873 10.877941 0.454318 1.385585 -0.685114 0.026350 -0.023076 0.018994 0.039845 -0.004215 0.004446 -0.002154 0.004622 -0.005835 -0.004536 -0.003641 0.008177 1.840537 1.860874 -0.567976 0.226224 2.046459 -0.260789 1.614277 -0.000002 43 H 2.842396 11.401480 6.448941 0.120864 1.003507 0.72911433E+01 0.71484491E+02 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8.783580 1.896747 0.104570 1.193064 0.82781797E+01 0.80441268E+02 1.735098 1.587365 -0.946744 2.427596 0.998511 3.277852 8.586393 0.552220 1.141432 -0.743319 0.027589 0.037459 0.015732 0.049110 0.016099 -0.001371 -0.004524 -0.012138 -0.001072 -0.017155 -0.001308 0.018463 1.810776 1.669527 0.476044 0.302648 1.970072 0.388999 1.792729 0.000007 58 H 4.393384 1.585125 21.921936 0.149835 1.007704 0.71242726E+01 0.66485118E+02 1.539418 1.469971 -0.837209 2.506004 0.999483 2.961234 7.529970 0.577050 1.137388 -0.746143 0.014702 0.026995 -0.022560 0.038129 0.013206 -0.001990 -0.003967 -0.012594 0.019124 -0.017826 0.003823 0.014002 1.554770 1.379614 0.250329 -0.154351 1.599596 -0.299872 1.685098 0.000010 59 H 9.924129 5.199073 0.205295 0.143951 1.037881 0.75622108E+01 0.72502451E+02 1.643392 1.572779 -0.863149 2.488858 0.999164 3.159792 8.471589 0.520816 1.226642 -0.723398 -0.018085 -0.029711 -0.012812 0.037067 0.013903 0.003835 0.001486 -0.008358 0.015137 -0.017259 0.003798 0.013461 1.654522 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0.036427 0.052005 10.275677 12.116547 4.733658 -3.609435 9.428949 -2.656109 9.281535 -0.000004 305 O 2.729326 1.411664 4.485696 -0.564980 35.840884 0.53804064E+03 0.12930740E+05 8.645166 7.146238 0.268359 2.131677 0.997521 27.768618 72.872550 0.716023 0.355935 -1.141960 0.000059 -0.007261 0.032492 0.033294 0.023609 -0.039388 0.060125 0.022037 -0.004179 -0.086242 0.026738 0.059504 10.039107 9.590405 -4.452940 -3.004090 10.779245 3.180484 9.747672 0.000003 306 O 2.663594 1.320437 6.727874 -0.561025 38.069525 0.56582971E+03 0.13790155E+05 9.047509 7.378578 0.195080 2.106435 0.997282 27.956988 74.220138 0.696517 0.360820 -1.136485 -0.004610 0.003606 -0.027780 0.028389 0.047708 0.041191 -0.051911 0.032675 -0.035979 -0.096382 0.039524 0.056858 10.559631 10.010112 -4.858481 2.990459 11.947278 -3.909895 9.721504 0.000000 307 O 13.118028 6.343417 4.677156 -0.553777 34.784356 0.53925348E+03 0.12997831E+05 8.510010 7.212441 0.253859 2.130257 0.997565 27.739658 73.467324 0.702466 0.361745 -1.134666 0.007478 0.008113 0.023709 0.026150 0.038501 0.049821 -0.030376 -0.021491 -0.046050 -0.082604 0.033438 0.049166 9.656374 10.380117 -3.650279 2.980126 9.621824 -2.658369 8.967181 0.000006 308 O -2.148709 6.241245 6.919780 -0.559120 37.648420 0.57190146E+03 0.14007850E+05 9.048373 7.483897 0.109698 2.083242 0.996120 28.108963 75.379334 0.680911 0.367253 -1.128852 0.005091 0.005883 -0.022860 0.024148 0.043739 -0.051013 0.031499 -0.017466 0.005528 -0.085962 0.036315 0.049647 10.387935 10.444640 -3.694401 -3.416633 9.875894 3.277157 10.843272 0.000001 309 O -1.665917 -6.222347 20.607155 -0.440866 23.379092 0.33990408E+03 0.72724296E+04 6.271137 5.565538 0.792093 2.322005 0.999553 25.289209 62.326905 0.837710 0.341735 -1.155292 -0.015778 -0.028582 -0.019692 0.038126 -0.049331 0.050121 0.037115 0.008094 -0.221087 -0.112114 0.024660 0.087454 6.538343 5.646258 2.110816 1.030763 6.757523 1.934868 7.211247 -0.000013 310 O -4.470164 5.645561 20.570559 -0.423242 23.060126 0.33729223E+03 0.72123558E+04 6.258232 5.593640 0.945496 2.387626 0.999596 24.922718 61.676677 0.823420 0.347868 -1.148618 0.010883 0.023146 -0.022164 0.033844 -0.041716 -0.010449 -0.056016 0.036040 -0.215765 -0.103815 0.018617 0.085198 6.487172 5.545862 1.815126 -1.271631 6.567843 -1.540203 7.347812 0.000016 311 O -1.341877 9.028546 13.557950 -0.427752 23.386311 0.34439713E+03 0.73912785E+04 6.295492 5.626184 0.978318 2.396518 0.999630 24.979339 61.616828 0.828031 0.344667 -1.153063 -0.007476 -0.022811 0.020376 0.031486 -0.041948 -0.026527 -0.048921 0.034046 -0.247436 -0.111244 0.024525 0.086719 6.555294 6.038211 2.373185 -0.735067 7.010313 -1.513788 6.617359 -0.000006 312 O -4.323396 5.576778 13.549024 -0.418906 24.253026 0.35516599E+03 0.76876569E+04 6.506475 5.762050 1.039536 2.427833 0.999238 24.824960 61.664177 0.807215 0.350553 -1.147242 0.022713 0.013938 0.025795 0.037089 -0.041365 0.024366 0.040465 -0.001176 -0.238557 -0.101280 0.019148 0.082132 6.876088 6.299841 2.296968 1.567332 6.892815 1.588139 7.435609 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000036 The total net atomic charge of the unit cell is -0.000011 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= 207662 The rms potential error without charges in kcal/mol is= 4.87228 The rms potential error with partial charges in kcal/mol is= 0.72010 The RRMSE value at monopole order= 0.14780 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.74222 The RRMSE value at monopole order with cloud penetration is= 0.15234 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.59311 The RRMSE value at dipole order= 0.12173 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.56357 The RRMSE value at dipole order with cloud penetration= 0.11567 ****************************************************** 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.