100 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.543000 0.000000 0.000000 }, { 0.000000 13.821500 0.000000 }, { -0.904147 0.000000 15.272560 }] Tm 4.357256 1.539300 13.965840 2.010380 Tm 8.601024 8.450050 8.943000 2.010380 Tm 4.281597 12.282200 1.306720 2.010380 Tm 0.037829 5.371450 6.329560 2.010380 H 7.847014 12.555451 11.303222 0.117052 H 6.980274 11.561685 12.161540 0.124075 H 7.818301 12.480814 14.125591 0.096119 H -0.342672 0.518306 14.186681 0.107141 H -0.239499 0.504485 12.621244 0.122667 H 0.704777 12.274874 14.305807 0.085308 H 0.934576 12.353657 11.488020 0.122770 H 1.527795 11.220294 12.396737 0.113877 H -0.628585 10.572065 13.051930 0.099522 H 5.111265 5.644701 11.605618 0.117052 H 5.978005 4.650935 10.747300 0.124075 H 5.139978 5.570064 8.783249 0.096119 H 3.757951 7.429056 8.722159 0.107141 H 3.654779 7.415235 10.287596 0.122667 H 2.710502 5.364124 8.603033 0.085308 H 2.480703 5.442907 11.420820 0.122771 H 1.887485 4.309544 10.512103 0.113878 H 4.043864 3.661315 9.856910 0.099522 H 0.791839 1.266049 3.969338 0.117053 H 1.658579 2.259815 3.111020 0.124075 H 0.820552 1.340685 1.146969 0.096119 H 8.981525 13.303194 1.085879 0.107141 H 8.878352 13.317015 2.651316 0.122667 H 7.934076 1.546626 0.966753 0.085308 H 7.704277 1.467843 3.784540 0.122770 H 7.111058 2.601206 2.875823 0.113877 H 9.267438 3.249435 2.220630 0.099522 H 3.527588 8.176799 3.666942 0.117053 H 2.660848 9.170565 4.525260 0.124075 H 3.498875 8.251435 6.489311 0.096119 H 4.880902 6.392444 6.550401 0.107141 H 4.984074 6.406265 4.984964 0.122667 H 5.928351 8.457376 6.669527 0.085308 H 6.158150 8.378593 3.851740 0.122770 H 6.751368 9.511956 4.760457 0.113878 H 4.594989 10.160185 5.415650 0.099522 C 7.810917 12.063405 12.138631 -0.216844 C 7.861088 13.040585 13.322254 -0.094388 C -0.346957 13.764832 13.404726 -0.221858 C 0.810407 12.805620 13.488725 -0.113878 C 0.799182 11.853318 12.308156 -0.218297 C -0.531182 11.095900 12.228739 -0.094496 C 6.660920 0.117483 13.397090 0.640564 C 2.131731 13.540924 13.575779 0.687819 C -0.622839 10.136688 11.052752 0.642939 C 5.147362 5.152655 10.770209 -0.216844 C 5.097192 6.129835 9.586586 -0.094388 C 3.762237 6.854082 9.504114 -0.221858 C 2.604872 5.894870 9.420115 -0.113878 C 2.616097 4.942568 10.600684 -0.218297 C 3.946461 4.185150 10.680101 -0.094495 C 6.297360 7.028233 9.511750 0.640564 C 1.283549 6.630174 9.333061 0.687819 C 4.038119 3.225938 11.856088 0.642939 C 0.827936 1.758095 3.133929 -0.216844 C 0.777765 0.780915 1.950306 -0.094388 C 8.985810 0.056668 1.867834 -0.221858 C 7.828446 1.015880 1.783835 -0.113878 C 7.839671 1.968182 2.964404 -0.218297 C 9.170035 2.725600 3.043821 -0.094496 C 1.977933 13.704017 1.875470 0.640563 C 6.507122 0.280576 1.696781 0.687819 C -0.281308 3.684812 4.219808 0.642939 C 3.491491 8.668845 4.502351 -0.216844 C 3.541661 7.691665 5.685974 -0.094388 C 4.876616 6.967418 5.768446 -0.221858 C 6.033981 7.926630 5.852445 -0.113878 C 6.022756 8.878932 4.671876 -0.218297 C 4.692392 9.636350 4.592459 -0.094496 C 2.341493 6.793267 5.760810 0.640563 C 7.355304 7.191326 5.939499 0.687819 C 4.600734 10.595562 3.416472 0.642939 O 5.510296 13.428969 13.215346 -0.655130 O 6.760858 1.317189 13.723922 -0.643220 O 8.125168 9.165037 11.150496 -0.643055 O 0.045035 10.327425 10.023381 -0.684197 O 2.466623 0.602617 12.770915 -0.585209 O 2.900379 13.289372 14.551695 -0.799662 O 7.447984 6.518219 9.693494 -0.655130 O 6.197421 8.227939 9.184918 -0.643220 O 4.833111 2.254287 11.758344 -0.643055 O 3.370244 3.416675 12.885459 -0.684197 O 0.948656 7.513367 10.137925 -0.585209 O 0.514900 6.378622 8.357145 -0.799662 O 3.128557 0.392531 2.057214 -0.655130 O 1.877995 12.504311 1.548638 -0.643220 O 0.513685 4.656463 4.122064 -0.643055 O 8.593818 3.494075 5.249179 -0.684197 O 6.172230 13.218883 2.501645 -0.585209 O 5.738474 0.532128 0.720865 -0.799662 O 1.190869 7.303281 5.579066 -0.655130 O 2.441432 5.593561 6.087642 -0.643220 O 3.805742 11.567213 3.514216 -0.643055 O 5.268609 10.404825 2.387101 -0.684197 O 7.690197 6.308133 5.134635 -0.585209 O 8.123953 7.442878 6.915415 -0.799662 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 Tm 4.357256 1.539300 13.965840 2.010380 87.783177 0.19069906E+04 0.57755532E+05 13.296509 11.924767 2.405437 2.539866 0.999864 67.049410 149.602165 0.723234 0.279629 -1.320671 -0.013443 0.003076 0.052138 0.053931 0.071885 -0.070524 0.103845 -0.049853 0.043876 -0.164434 0.044431 0.120003 15.254710 15.262099 -1.719385 2.185075 14.251097 -5.851928 16.250933 -0.000021 2 Tm 8.601024 8.450050 8.943000 2.010380 87.783122 0.19069891E+04 0.57755474E+05 13.296503 11.924761 2.405438 2.539866 0.999864 67.049399 149.602118 0.723234 0.279629 -1.320671 0.013442 0.003076 -0.052139 0.053931 -0.071885 -0.070524 -0.103845 -0.049853 0.043877 -0.164434 0.044431 0.120003 15.254702 15.262087 1.719380 2.185073 14.251093 5.851926 16.250927 -0.000021 3 Tm 4.281597 12.282200 1.306720 2.010380 87.783182 0.19069907E+04 0.57755535E+05 13.296510 11.924767 2.405437 2.539866 0.999864 67.049407 149.602160 0.723234 0.279629 -1.320671 0.013443 -0.003076 -0.052138 0.053931 0.071885 -0.070525 0.103845 -0.049852 0.043876 -0.164434 0.044431 0.120003 15.254711 15.262099 -1.719386 2.185076 14.251099 -5.851929 16.250936 -0.000022 4 Tm 0.037829 5.371450 6.329560 2.010380 87.783162 0.19069902E+04 0.57755513E+05 13.296507 11.924765 2.405438 2.539866 0.999864 67.049404 149.602142 0.723234 0.279629 -1.320671 -0.013442 -0.003076 0.052139 0.053931 -0.071885 -0.070524 -0.103845 -0.049853 0.043877 -0.164434 0.044431 0.120003 15.254708 15.262094 1.719382 2.185075 14.251099 5.851929 16.250932 -0.000021 5 H 7.847014 12.555451 11.303222 0.117052 1.118289 0.90826319E+01 0.90373201E+02 1.683737 1.686747 -0.604448 2.584102 0.999939 3.232585 8.582515 0.524033 1.174680 -0.737638 0.002910 0.015960 -0.020444 0.026099 -0.003058 -0.000268 -0.003553 -0.005676 0.002023 -0.005104 -0.000750 0.005854 1.666733 1.448164 -0.033189 -0.002603 1.602627 -0.187482 1.949408 -0.000013 6 H 6.980274 11.561685 12.161540 0.124075 1.147604 0.89408215E+01 0.88808260E+02 1.710544 1.668345 -0.898207 2.447530 0.998138 3.344512 8.936057 0.528207 1.167416 -0.737157 -0.026586 -0.017276 0.004208 0.031984 0.007036 0.000978 -0.001101 0.003016 -0.011737 -0.006190 -0.002963 0.009152 1.722284 2.053758 0.295453 -0.005645 1.696559 0.139421 1.416533 -0.000007 7 H 7.818301 12.480814 14.125591 0.096119 1.182905 0.99627877E+01 0.10256408E+03 1.809514 1.810037 -0.810061 2.476393 0.997697 3.610178 10.103763 0.482466 1.233177 -0.720813 0.005763 -0.024872 0.023443 0.034661 0.004344 -0.000577 -0.005331 -0.004221 0.004435 -0.006513 -0.001424 0.007936 1.824974 1.683599 -0.032273 -0.066269 1.676691 -0.088607 2.114631 -0.000005 8 H -0.342672 0.518306 14.186681 0.107141 1.138100 0.88070687E+01 0.88731583E+02 1.818542 1.744906 -0.919990 2.429005 0.996256 3.672147 10.479037 0.468938 1.296414 -0.705299 -0.002529 0.013689 0.022451 0.026416 0.001543 0.001123 0.006048 0.000360 0.010704 -0.005964 -0.001826 0.007790 1.865383 1.612278 -0.033858 -0.035913 1.699621 0.495465 2.284250 -0.000004 9 H -0.239499 0.504485 12.621244 0.122667 1.142175 0.92482810E+01 0.92934051E+02 1.737050 1.723219 -0.759359 2.517092 0.998988 3.356520 9.113531 0.506222 1.204069 -0.729184 0.000938 0.012875 -0.025581 0.028653 -0.002127 0.001709 -0.007361 -0.003617 0.009535 -0.005960 -0.003789 0.009750 1.738737 1.600117 0.051215 -0.082574 1.695058 -0.319110 1.921035 -0.000008 10 H 0.704777 12.274874 14.305807 0.085308 1.282779 0.10933417E+02 0.11613963E+03 1.950313 1.925604 -1.289981 2.248658 0.992546 4.014791 11.719485 0.453390 1.271772 -0.709513 -0.013050 -0.019631 0.025525 0.034745 -0.000273 -0.003557 -0.002839 -0.009676 -0.007441 -0.006976 -0.000020 0.006997 1.979371 1.809257 0.044526 0.048956 1.760092 -0.139854 2.368764 -0.000005 11 H 0.934576 12.353657 11.488020 0.122770 1.178050 0.97166982E+01 0.98722491E+02 1.762579 1.757926 -0.872894 2.463775 0.997865 3.392971 9.222994 0.505469 1.192652 -0.731901 -0.000118 0.015425 -0.024579 0.029019 0.001621 -0.002017 -0.005018 -0.000764 0.008765 -0.004503 -0.002568 0.007071 1.753331 1.555353 0.107356 -0.081304 1.693880 -0.150184 2.010759 -0.000009 12 H 1.527795 11.220294 12.396737 0.113877 1.075450 0.81623730E+01 0.78817720E+02 1.610489 1.573204 -0.583370 2.589326 0.999960 3.164937 8.189841 0.557846 1.137063 -0.746103 0.018042 -0.019829 0.001515 0.026852 -0.002678 0.002184 0.000930 -0.001063 -0.016511 -0.006355 0.000829 0.005526 1.620850 1.815848 -0.346305 0.049468 1.697362 0.084962 1.349340 -0.000009 13 H -0.628585 10.572065 13.051930 0.099522 1.204563 0.99850451E+01 0.10139983E+03 1.740977 1.742434 -0.694235 2.533207 0.999403 3.367702 8.936595 0.528963 1.140233 -0.745590 -0.003807 -0.017594 0.030293 0.035238 -0.000350 0.000847 -0.006168 0.000672 -0.002041 -0.006535 0.000563 0.005972 1.737628 1.505081 0.040245 -0.016592 1.784491 -0.104310 1.923313 -0.000012 14 H 5.111265 5.644701 11.605618 0.117052 1.118291 0.90826544E+01 0.90373494E+02 1.683740 1.686750 -0.604449 2.584101 0.999939 3.232588 8.582530 0.524032 1.174681 -0.737638 -0.002910 0.015960 0.020444 0.026099 0.003058 -0.000268 0.003553 -0.005676 0.002023 -0.005104 -0.000750 0.005854 1.666736 1.448167 0.033189 -0.002603 1.602630 0.187482 1.949412 -0.000013 15 H 5.978005 4.650935 10.747300 0.124075 1.147603 0.89408172E+01 0.88808205E+02 1.710543 1.668345 -0.898206 2.447531 0.998138 3.344512 8.936056 0.528208 1.167416 -0.737158 0.026586 -0.017276 -0.004208 0.031984 -0.007036 0.000978 0.001101 0.003016 -0.011737 -0.006190 -0.002963 0.009153 1.722283 2.053757 -0.295453 -0.005645 1.696558 -0.139421 1.416533 -0.000007 16 H 5.139978 5.570064 8.783249 0.096119 1.182905 0.99627859E+01 0.10256406E+03 1.809515 1.810037 -0.810062 2.476393 0.997697 3.610178 10.103764 0.482465 1.233177 -0.720813 -0.005763 -0.024872 -0.023443 0.034661 -0.004344 -0.000577 0.005331 -0.004221 0.004435 -0.006513 -0.001424 0.007936 1.824974 1.683599 0.032273 -0.066268 1.676691 0.088607 2.114631 -0.000005 17 H 3.757951 7.429056 8.722159 0.107141 1.138099 0.88070630E+01 0.88731517E+02 1.818542 1.744906 -0.919989 2.429005 0.996256 3.672146 10.479036 0.468938 1.296415 -0.705299 0.002529 0.013689 -0.022451 0.026416 -0.001543 0.001123 -0.006048 0.000360 0.010704 -0.005964 -0.001826 0.007790 1.865383 1.612278 0.033858 -0.035912 1.699620 -0.495465 2.284249 -0.000003 18 H 3.654779 7.415235 10.287596 0.122667 1.142174 0.92482700E+01 0.92933917E+02 1.737049 1.723219 -0.759357 2.517092 0.998988 3.356518 9.113526 0.506222 1.204070 -0.729183 -0.000938 0.012875 0.025581 0.028653 0.002127 0.001709 0.007361 -0.003617 0.009535 -0.005960 -0.003789 0.009750 1.738736 1.600117 -0.051215 -0.082574 1.695058 0.319110 1.921035 -0.000008 19 H 2.710502 5.364124 8.603033 0.085308 1.282778 0.10933414E+02 0.11613958E+03 1.950313 1.925604 -1.289980 2.248658 0.992546 4.014791 11.719486 0.453390 1.271772 -0.709513 0.013050 -0.019631 -0.025525 0.034745 0.000273 -0.003557 0.002839 -0.009676 -0.007441 -0.006976 -0.000020 0.006997 1.979371 1.809257 -0.044526 0.048956 1.760092 0.139854 2.368764 -0.000004 20 H 2.480703 5.442907 11.420820 0.122771 1.178048 0.97166800E+01 0.98722258E+02 1.762577 1.757924 -0.872893 2.463776 0.997865 3.392968 9.222983 0.505470 1.192652 -0.731901 0.000118 0.015425 0.024579 0.029019 -0.001621 -0.002018 0.005018 -0.000764 0.008765 -0.004502 -0.002568 0.007070 1.753329 1.555352 -0.107356 -0.081304 1.693878 0.150184 2.010757 -0.000009 21 H 1.887485 4.309544 10.512103 0.113878 1.075450 0.81623667E+01 0.78817646E+02 1.610488 1.573203 -0.583371 2.589326 0.999960 3.164937 8.189841 0.557846 1.137063 -0.746103 -0.018042 -0.019829 -0.001515 0.026852 0.002678 0.002184 -0.000930 -0.001063 -0.016511 -0.006355 0.000829 0.005526 1.620849 1.815847 0.346305 0.049467 1.697362 -0.084962 1.349340 -0.000009 22 H 4.043864 3.661315 9.856910 0.099522 1.204562 0.99850327E+01 0.10139966E+03 1.740975 1.742432 -0.694234 2.533207 0.999403 3.367701 8.936588 0.528963 1.140232 -0.745590 0.003807 -0.017594 -0.030293 0.035238 0.000350 0.000847 0.006168 0.000672 -0.002041 -0.006535 0.000563 0.005972 1.737627 1.505079 -0.040245 -0.016592 1.784489 0.104309 1.923311 -0.000013 23 H 0.791839 1.266049 3.969338 0.117053 1.118289 0.90826263E+01 0.90373130E+02 1.683736 1.686746 -0.604448 2.584102 0.999939 3.232584 8.582511 0.524033 1.174679 -0.737638 -0.002910 -0.015960 0.020444 0.026099 -0.003058 -0.000268 -0.003553 -0.005676 0.002023 -0.005104 -0.000751 0.005854 1.666732 1.448164 -0.033189 -0.002603 1.602626 -0.187482 1.949407 -0.000013 24 H 1.658579 2.259815 3.111020 0.124075 1.147603 0.89408136E+01 0.88808143E+02 1.710541 1.668343 -0.898208 2.447530 0.998138 3.344511 8.936046 0.528209 1.167414 -0.737158 0.026586 0.017276 -0.004208 0.031984 0.007036 0.000978 -0.001101 0.003016 -0.011737 -0.006190 -0.002963 0.009152 1.722281 2.053755 0.295453 -0.005645 1.696557 0.139420 1.416532 -0.000007 25 H 0.820552 1.340685 1.146969 0.096119 1.182905 0.99627816E+01 0.10256400E+03 1.809514 1.810037 -0.810062 2.476393 0.997697 3.610177 10.103760 0.482466 1.233177 -0.720813 -0.005763 0.024872 -0.023443 0.034661 0.004344 -0.000577 -0.005331 -0.004221 0.004435 -0.006513 -0.001424 0.007936 1.824973 1.683599 -0.032273 -0.066268 1.676690 -0.088607 2.114631 -0.000005 26 H 8.981525 13.303194 1.085879 0.107141 1.138100 0.88070695E+01 0.88731595E+02 1.818543 1.744906 -0.919990 2.429005 0.996256 3.672147 10.479038 0.468938 1.296414 -0.705299 0.002529 -0.013689 -0.022451 0.026416 0.001543 0.001123 0.006048 0.000360 0.010704 -0.005964 -0.001826 0.007790 1.865383 1.612278 -0.033858 -0.035913 1.699621 0.495465 2.284250 -0.000003 27 H 8.878352 13.317015 2.651316 0.122667 1.142173 0.92482625E+01 0.92933811E+02 1.737048 1.723217 -0.759357 2.517092 0.998988 3.356517 9.113518 0.506222 1.204068 -0.729184 -0.000938 -0.012875 0.025581 0.028653 -0.002127 0.001709 -0.007361 -0.003617 0.009535 -0.005960 -0.003789 0.009750 1.738735 1.600115 0.051215 -0.082574 1.695056 -0.319109 1.921033 -0.000008 28 H 7.934076 1.546626 0.966753 0.085308 1.282779 0.10933421E+02 0.11613969E+03 1.950313 1.925604 -1.289980 2.248658 0.992546 4.014792 11.719490 0.453390 1.271772 -0.709513 0.013050 0.019631 -0.025525 0.034745 -0.000273 -0.003557 -0.002839 -0.009676 -0.007441 -0.006976 -0.000020 0.006997 1.979371 1.809257 0.044526 0.048956 1.760092 -0.139854 2.368765 -0.000005 29 H 7.704277 1.467843 3.784540 0.122770 1.178050 0.97167029E+01 0.98722553E+02 1.762580 1.757927 -0.872895 2.463775 0.997865 3.392972 9.222998 0.505469 1.192652 -0.731901 0.000118 -0.015425 0.024579 0.029019 0.001621 -0.002017 -0.005018 -0.000764 0.008765 -0.004502 -0.002568 0.007070 1.753331 1.555354 0.107356 -0.081304 1.693881 -0.150184 2.010760 -0.000010 30 H 7.111058 2.601206 2.875823 0.113877 1.075449 0.81623652E+01 0.78817622E+02 1.610488 1.573203 -0.583370 2.589326 0.999960 3.164936 8.189836 0.557846 1.137063 -0.746103 -0.018042 0.019830 -0.001515 0.026852 -0.002678 0.002184 0.000930 -0.001063 -0.016511 -0.006355 0.000829 0.005526 1.620849 1.815847 -0.346305 0.049467 1.697361 0.084962 1.349340 -0.000010 31 H 9.267438 3.249435 2.220630 0.099522 1.204563 0.99850407E+01 0.10139977E+03 1.740976 1.742433 -0.694236 2.533206 0.999403 3.367702 8.936592 0.528963 1.140233 -0.745590 0.003807 0.017594 -0.030293 0.035238 -0.000350 0.000847 -0.006168 0.000672 -0.002041 -0.006535 0.000563 0.005972 1.737627 1.505080 0.040245 -0.016592 1.784490 -0.104309 1.923312 -0.000012 32 H 3.527588 8.176799 3.666942 0.117053 1.118286 0.90825972E+01 0.90372750E+02 1.683732 1.686742 -0.604448 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1.907557 0.998008 30.030603 88.520191 0.617602 0.421534 -1.052980 -0.015412 -0.092741 -0.010070 0.094551 -0.012156 0.007714 0.011398 0.008372 -0.058134 -0.027244 0.004694 0.022549 8.924599 12.848941 -0.500441 0.189362 7.084371 0.948891 6.840486 -0.000008 44 C 0.810407 12.805620 13.488725 -0.113878 31.146486 0.43781867E+03 0.10331856E+05 8.770825 6.984371 -0.384931 1.892048 0.997239 28.286126 82.005134 0.621199 0.417822 -1.061182 -0.080362 -0.006439 -0.067115 0.104899 -0.016086 0.000643 0.011292 -0.009775 0.016764 -0.021689 0.001836 0.019854 10.750117 14.419322 1.794493 2.181993 8.949353 2.714067 8.881678 -0.000004 45 C 0.799182 11.853318 12.308156 -0.218297 26.833613 0.41252519E+03 0.96029823E+04 7.891172 6.764649 -0.088910 1.963019 0.998571 29.341616 84.825587 0.632527 0.415979 -1.061054 -0.073483 0.010870 0.047283 0.088054 0.000103 -0.002361 0.026747 0.005057 -0.037667 -0.032458 0.008781 0.023676 9.011947 8.995425 1.859402 1.381097 9.451856 3.553355 8.588561 -0.000015 46 C -0.531182 11.095900 12.228739 -0.094496 30.537056 0.42441050E+03 0.98632075E+04 8.546104 6.801814 -0.182138 1.965439 0.997679 27.126680 76.144856 0.644732 0.408785 -1.075076 0.009227 0.091612 0.008203 0.092441 0.000077 -0.006997 -0.012709 0.020883 -0.103627 -0.038813 0.010210 0.028603 10.627108 9.017538 0.783021 0.926325 12.873127 5.536770 9.990660 -0.000007 47 C 6.660920 0.117483 13.397090 0.640564 21.095865 0.24260634E+03 0.49865467E+04 7.155797 5.582169 -0.004245 2.072995 0.999263 21.614833 60.319401 0.618690 0.481654 -1.014477 -0.024988 0.030692 -0.029211 0.049190 0.041486 0.002427 -0.042120 -0.029564 0.364435 -0.107951 -0.023789 0.131740 8.410655 12.439242 -2.746747 -0.400703 8.266215 1.276569 4.526508 0.000001 48 C 2.131731 13.540924 13.575779 0.687819 21.816607 0.22855130E+03 0.46495667E+04 7.415844 5.488795 -0.185782 2.022802 0.999095 21.299862 60.036485 0.609082 0.494313 -1.003263 0.063425 0.004001 0.003515 0.063648 -0.092636 -0.046500 0.071174 -0.040205 0.060330 -0.105662 -0.037411 0.143072 9.042494 12.630206 3.431409 2.255580 6.849961 -1.049054 7.647315 0.000000 49 C -0.622839 10.136688 11.052752 0.642939 22.751866 0.24392119E+03 0.50130229E+04 7.525915 5.576921 -0.102911 2.037008 0.999287 21.629152 60.068740 0.623283 0.478157 -1.017813 0.015420 -0.022253 -0.021840 0.034785 -0.071855 0.029491 -0.069960 0.069496 -0.211684 -0.114538 -0.020382 0.134921 9.417898 6.054881 1.932705 -0.365713 11.684524 5.591826 10.514288 -0.000001 50 C 5.147362 5.152655 10.770209 -0.216844 26.358810 0.41947827E+03 0.98043023E+04 7.800896 6.838617 -0.094036 1.962646 0.997975 29.416983 85.174654 0.626817 0.418079 -1.059873 -0.062986 0.009210 -0.062402 0.089141 0.015864 0.008687 -0.014875 0.002576 -0.055707 -0.030616 0.005029 0.025587 8.693610 8.366950 1.690324 -0.583463 9.585254 -3.226180 8.128627 -0.000014 51 C 5.097192 6.129835 9.586586 -0.094388 30.265381 0.42405398E+03 0.98873423E+04 8.527214 6.831676 -0.205269 1.958281 0.997764 27.370312 77.838441 0.636477 0.412729 -1.068757 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0.96029777E+04 7.891171 6.764649 -0.088909 1.963019 0.998571 29.341616 84.825588 0.632527 0.415979 -1.061054 0.073483 0.010870 -0.047283 0.088054 -0.000103 -0.002361 -0.026747 0.005057 -0.037667 -0.032458 0.008781 0.023676 9.011946 8.995424 -1.859403 1.381098 9.451856 -3.553354 8.588559 -0.000015 55 C 3.946461 4.185150 10.680101 -0.094495 30.537048 0.42441039E+03 0.98632040E+04 8.546102 6.801813 -0.182137 1.965439 0.997679 27.126673 76.144824 0.644732 0.408785 -1.075076 -0.009227 0.091612 -0.008203 0.092441 -0.000077 -0.006997 0.012709 0.020883 -0.103627 -0.038813 0.010210 0.028603 10.627105 9.017539 -0.783023 0.926329 12.873123 -5.536767 9.990654 -0.000007 56 C 6.297360 7.028233 9.511750 0.640564 21.095867 0.24260638E+03 0.49865478E+04 7.155798 5.582170 -0.004245 2.072995 0.999263 21.614835 60.319411 0.618690 0.481654 -1.014477 0.024988 0.030692 0.029211 0.049190 -0.041486 0.002427 0.042120 -0.029564 0.364435 -0.107951 -0.023789 0.131740 8.410656 12.439246 2.746743 -0.400702 8.266213 -1.276569 4.526508 0.000001 57 C 1.283549 6.630174 9.333061 0.687819 21.816620 0.22855137E+03 0.46495686E+04 7.415847 5.488795 -0.185781 2.022802 0.999095 21.299861 60.036477 0.609082 0.494312 -1.003264 -0.063425 0.004001 -0.003515 0.063648 0.092636 -0.046500 -0.071174 -0.040205 0.060330 -0.105662 -0.037411 0.143072 9.042499 12.630221 -3.431418 2.255580 6.849965 1.049051 7.647311 0.000001 58 C 4.038119 3.225938 11.856088 0.642939 22.751872 0.24392126E+03 0.50130245E+04 7.525916 5.576922 -0.102911 2.037008 0.999287 21.629151 60.068729 0.623283 0.478157 -1.017813 -0.015420 -0.022253 0.021840 0.034785 0.071855 0.029491 0.069960 0.069497 -0.211684 -0.114538 -0.020382 0.134921 9.417899 6.054883 -1.932708 -0.365711 11.684530 -5.591826 10.514284 -0.000001 59 C 0.827936 1.758095 3.133929 -0.216844 26.358810 0.41947830E+03 0.98043022E+04 7.800895 6.838616 -0.094036 1.962646 0.997975 29.416977 85.174610 0.626817 0.418079 -1.059873 -0.062986 -0.009210 -0.062402 0.089141 -0.015864 0.008687 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21.095869 0.24260640E+03 0.49865481E+04 7.155798 5.582170 -0.004245 2.072995 0.999263 21.614834 60.319404 0.618690 0.481654 -1.014477 0.024988 -0.030692 0.029211 0.049190 0.041486 0.002427 -0.042120 -0.029564 0.364435 -0.107951 -0.023789 0.131740 8.410656 12.439244 -2.746747 -0.400703 8.266216 1.276569 4.526509 0.000001 66 C 6.507122 0.280576 1.696781 0.687819 21.816610 0.22855133E+03 0.46495677E+04 7.415845 5.488795 -0.185782 2.022802 0.999095 21.299864 60.036491 0.609082 0.494313 -1.003263 -0.063425 -0.004001 -0.003515 0.063648 -0.092636 -0.046500 0.071174 -0.040205 0.060330 -0.105662 -0.037411 0.143072 9.042494 12.630206 3.431410 2.255580 6.849961 -1.049054 7.647315 0.000000 67 C -0.281308 3.684812 4.219808 0.642939 22.751867 0.24392119E+03 0.50130231E+04 7.525916 5.576922 -0.102912 2.037008 0.999287 21.629152 60.068745 0.623283 0.478157 -1.017812 -0.015420 0.022253 0.021840 0.034785 -0.071855 0.029491 -0.069960 0.069496 -0.211684 -0.114538 -0.020382 0.134921 9.417899 6.054882 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1.965438 0.997679 27.126682 76.144863 0.644732 0.408785 -1.075076 0.009227 -0.091612 0.008203 0.092441 -0.000077 -0.006997 0.012709 0.020883 -0.103627 -0.038813 0.010210 0.028603 10.627111 9.017542 -0.783026 0.926329 12.873129 -5.536771 9.990660 -0.000008 74 C 2.341493 6.793267 5.760810 0.640563 21.095868 0.24260640E+03 0.49865482E+04 7.155798 5.582170 -0.004245 2.072995 0.999263 21.614835 60.319406 0.618690 0.481654 -1.014477 -0.024988 -0.030692 -0.029211 0.049190 -0.041486 0.002427 0.042120 -0.029564 0.364435 -0.107951 -0.023789 0.131740 8.410656 12.439247 2.746743 -0.400702 8.266212 -1.276568 4.526508 0.000001 75 C 7.355304 7.191326 5.939499 0.687819 21.816620 0.22855138E+03 0.46495687E+04 7.415847 5.488796 -0.185781 2.022802 0.999095 21.299862 60.036483 0.609082 0.494312 -1.003264 0.063425 -0.004001 0.003515 0.063648 0.092636 -0.046500 -0.071174 -0.040204 0.060330 -0.105662 -0.037411 0.143072 9.042499 12.630221 -3.431418 2.255580 6.849966 1.049050 7.647312 0.000000 76 C 4.600734 10.595562 3.416472 0.642939 22.751867 0.24392119E+03 0.50130228E+04 7.525915 5.576921 -0.102911 2.037008 0.999287 21.629150 60.068727 0.623283 0.478157 -1.017813 0.015420 0.022253 -0.021840 0.034785 0.071855 0.029491 0.069960 0.069497 -0.211684 -0.114538 -0.020382 0.134921 9.417898 6.054882 -1.932709 -0.365711 11.684528 -5.591825 10.514283 -0.000001 77 O 5.510296 13.428969 13.215346 -0.655130 34.278940 0.55028472E+03 0.13290001E+05 8.313545 7.194379 0.443194 2.161499 0.998039 28.950689 75.981543 0.719015 0.352720 -1.145381 0.038077 -0.046969 -0.052785 0.080263 0.058962 0.011886 -0.015167 0.127718 0.106218 -0.107014 0.036862 0.070152 9.320534 15.661227 0.334107 -0.001101 6.590479 0.609582 5.709898 -0.000016 78 O 6.760858 1.317189 13.723922 -0.643220 28.586603 0.48994975E+03 0.11502024E+05 7.262002 6.753923 0.698398 2.252096 0.998436 28.393208 73.632081 0.747294 0.349134 -1.147534 0.082934 -0.025607 -0.046793 0.098607 0.019846 0.002670 -0.009581 -0.129282 0.199247 -0.100926 0.032023 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-0.038318 -0.056555 0.077104 -0.029024 -0.066647 -0.016002 -0.103206 0.017871 -0.104646 0.048237 0.056409 8.502209 8.431720 3.297938 -1.328688 9.346440 -3.408032 7.728466 -0.000015 82 O 2.900379 13.289372 14.551695 -0.799662 52.623203 0.79726847E+03 0.21192977E+05 11.225657 8.791231 0.115513 2.015200 0.998695 32.514362 90.470673 0.633859 0.363518 -1.133132 -0.031405 0.008828 -0.074820 0.081623 -0.062742 0.012507 0.065760 0.038970 0.098264 -0.108815 0.027551 0.081264 13.572890 16.373935 0.321970 7.039150 7.265257 -1.963234 17.079480 -0.000010 83 O 7.447984 6.518219 9.693494 -0.655130 34.278966 0.55028514E+03 0.13290014E+05 8.313550 7.194382 0.443194 2.161499 0.998039 28.950695 75.981570 0.719015 0.352720 -1.145381 -0.038077 -0.046970 0.052785 0.080263 -0.058962 0.011886 0.015167 0.127718 0.106218 -0.107014 0.036862 0.070152 9.320541 15.661241 -0.334108 -0.001101 6.590481 -0.609581 5.709901 -0.000016 84 O 6.197421 8.227939 9.184918 -0.643220 28.586603 0.48994983E+03 0.11502026E+05 7.262002 6.753923 0.698398 2.252096 0.998436 28.393210 73.632086 0.747294 0.349134 -1.147534 -0.082934 -0.025607 0.046793 0.098607 -0.019846 0.002670 0.009581 -0.129282 0.199247 -0.100926 0.032023 0.068902 7.549534 7.207794 1.180274 0.176588 9.477795 -0.869451 5.963012 -0.000018 85 O 4.833111 2.254287 11.758344 -0.643055 32.226353 0.48496949E+03 0.11347481E+05 7.943888 6.693118 0.560953 2.203509 0.998721 28.412061 73.377656 0.755696 0.346397 -1.150664 0.013408 0.007461 -0.084828 0.086205 -0.021463 0.031057 0.035323 0.009940 -0.297025 -0.114573 0.042994 0.071580 9.122530 7.848823 -3.993883 0.848355 12.454385 -3.236577 7.064383 -0.000020 86 O 3.370244 3.416675 12.885459 -0.684197 30.140473 0.49321327E+03 0.11611383E+05 7.533444 6.750804 0.580488 2.196565 0.998559 29.172690 76.049087 0.750843 0.346503 -1.148368 -0.063124 0.057176 -0.093992 0.126840 0.036275 -0.033510 0.040474 0.061970 -0.028930 -0.080176 0.023190 0.056987 8.090231 6.554939 -0.274223 -2.079458 7.358976 -2.385989 10.356776 -0.000032 87 O 0.948656 7.513367 10.137925 -0.585209 30.484562 0.45886766E+03 0.10582602E+05 7.646526 6.535732 0.655627 2.263319 0.998021 27.148838 69.467165 0.760797 0.349086 -1.149164 0.035753 -0.038318 0.056555 0.077104 0.029024 -0.066647 0.016002 -0.103206 0.017871 -0.104646 0.048237 0.056409 8.502213 8.431728 -3.297944 -1.328691 9.346444 3.408032 7.728467 -0.000015 88 O 0.514900 6.378622 8.357145 -0.799662 52.623214 0.79726876E+03 0.21192987E+05 11.225658 8.791232 0.115514 2.015200 0.998695 32.514360 90.470665 0.633859 0.363518 -1.133132 0.031405 0.008828 0.074820 0.081623 0.062742 0.012507 -0.065760 0.038970 0.098264 -0.108815 0.027551 0.081263 13.572894 16.373947 -0.321972 7.039153 7.265258 1.963232 17.079478 -0.000010 89 O 3.128557 0.392531 2.057214 -0.655130 34.278933 0.55028459E+03 0.13289997E+05 8.313543 7.194377 0.443193 2.161499 0.998039 28.950691 75.981542 0.719015 0.352720 -1.145381 -0.038077 0.046969 0.052784 0.080263 0.058962 0.011886 -0.015167 0.127718 0.106217 -0.107014 0.036862 0.070152 9.320532 15.661222 0.334108 -0.001101 6.590477 0.609582 5.709897 -0.000016 90 O 1.877995 12.504311 1.548638 -0.643220 28.586580 0.48994926E+03 0.11502009E+05 7.261997 6.753919 0.698399 2.252096 0.998436 28.393203 73.632051 0.747294 0.349134 -1.147534 -0.082934 0.025608 0.046793 0.098607 0.019846 0.002670 -0.009581 -0.129282 0.199246 -0.100926 0.032023 0.068902 7.549529 7.207789 -1.180276 0.176587 9.477790 0.869451 5.963008 -0.000018 91 O 0.513685 4.656463 4.122064 -0.643055 32.226354 0.48496969E+03 0.11347487E+05 7.943887 6.693119 0.560952 2.203508 0.998721 28.412066 73.377663 0.755696 0.346397 -1.150664 0.013408 -0.007461 -0.084828 0.086205 0.021463 0.031057 -0.035323 0.009940 -0.297025 -0.114573 0.042993 0.071580 9.122528 7.848824 3.993882 0.848353 12.454379 3.236575 7.064381 -0.000021 92 O 8.593818 3.494075 5.249179 -0.684197 30.140549 0.49321471E+03 0.11611427E+05 7.533462 6.750818 0.580486 2.196565 0.998559 29.172706 76.049191 0.750842 0.346504 -1.148367 -0.063124 -0.057176 -0.093992 0.126840 -0.036275 -0.033509 -0.040474 0.061970 -0.028931 -0.080176 0.023189 0.056987 8.090251 6.554951 0.274224 -2.079462 7.358997 2.386000 10.356806 -0.000032 93 O 6.172230 13.218883 2.501645 -0.585209 30.484557 0.45886759E+03 0.10582600E+05 7.646525 6.535732 0.655626 2.263319 0.998021 27.148840 69.467170 0.760797 0.349086 -1.149164 0.035753 0.038318 0.056555 0.077104 -0.029024 -0.066647 -0.016002 -0.103206 0.017871 -0.104646 0.048237 0.056409 8.502210 8.431721 3.297939 -1.328689 9.346442 -3.408033 7.728468 -0.000015 94 O 5.738474 0.532128 0.720865 -0.799662 52.623192 0.79726828E+03 0.21192971E+05 11.225654 8.791229 0.115513 2.015200 0.998695 32.514361 90.470663 0.633859 0.363518 -1.133132 0.031405 -0.008828 0.074820 0.081623 -0.062742 0.012507 0.065760 0.038970 0.098264 -0.108815 0.027551 0.081264 13.572887 16.373930 0.321970 7.039148 7.265255 -1.963234 17.079476 -0.000010 95 O 1.190869 7.303281 5.579066 -0.655130 34.278947 0.55028476E+03 0.13290002E+05 8.313546 7.194379 0.443193 2.161499 0.998039 28.950693 75.981552 0.719015 0.352720 -1.145381 0.038077 0.046969 -0.052784 0.080263 -0.058962 0.011887 0.015167 0.127718 0.106218 -0.107014 0.036862 0.070152 9.320536 15.661232 -0.334109 -0.001101 6.590478 -0.609581 5.709898 -0.000016 96 O 2.441432 5.593561 6.087642 -0.643220 28.586604 0.48994987E+03 0.11502028E+05 7.262002 6.753924 0.698398 2.252096 0.998436 28.393212 73.632093 0.747294 0.349134 -1.147534 0.082934 0.025608 -0.046792 0.098607 -0.019846 0.002670 0.009581 -0.129282 0.199247 -0.100926 0.032023 0.068903 7.549534 7.207794 1.180274 0.176588 9.477795 -0.869451 5.963012 -0.000018 97 O 3.805742 11.567213 3.514216 -0.643055 32.226357 0.48496956E+03 0.11347483E+05 7.943888 6.693118 0.560952 2.203508 0.998721 28.412067 73.377670 0.755696 0.346397 -1.150664 -0.013408 -0.007461 0.084828 0.086204 -0.021463 0.031057 0.035323 0.009940 -0.297025 -0.114574 0.042994 0.071580 9.122530 7.848823 -3.993883 0.848354 12.454384 -3.236577 7.064382 -0.000020 98 O 5.268609 10.404825 2.387101 -0.684197 30.140514 0.49321409E+03 0.11611408E+05 7.533454 6.750812 0.580487 2.196565 0.998559 29.172696 76.049134 0.750843 0.346504 -1.148367 0.063124 -0.057176 0.093992 0.126840 0.036275 -0.033509 0.040474 0.061970 -0.028931 -0.080176 0.023190 0.056987 8.090242 6.554947 -0.274224 -2.079460 7.358987 -2.385994 10.356791 -0.000032 99 O 7.690197 6.308133 5.134635 -0.585209 30.484574 0.45886789E+03 0.10582609E+05 7.646529 6.535734 0.655626 2.263319 0.998021 27.148841 69.467181 0.760797 0.349086 -1.149164 -0.035753 0.038318 -0.056555 0.077104 0.029024 -0.066647 0.016002 -0.103206 0.017871 -0.104646 0.048237 0.056409 8.502216 8.431731 -3.297945 -1.328691 9.346448 3.408033 7.728469 -0.000015 100 O 8.123953 7.442878 6.915415 -0.799662 52.623203 0.79726858E+03 0.21192980E+05 11.225656 8.791231 0.115514 2.015200 0.998695 32.514359 90.470656 0.633859 0.363518 -1.133132 -0.031405 -0.008828 -0.074820 0.081623 0.062742 0.012507 -0.065760 0.038970 0.098264 -0.108815 0.027551 0.081264 13.572892 16.373943 -0.321973 7.039151 7.265257 1.963231 17.079475 -0.000010 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.001032 The total net atomic charge of the unit cell is -0.000000 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= 133684 The rms potential error without charges in kcal/mol is= 7.75358 The rms potential error with partial charges in kcal/mol is= 1.20032 The RRMSE value at monopole order= 0.15481 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.20580 The RRMSE value at monopole order with cloud penetration is= 0.15552 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.33269 The RRMSE value at dipole order= 0.04291 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.32688 The RRMSE value at dipole order with cloud penetration= 0.04216 ****************************************************** 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.