192 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.510400 0.000000 0.000000 }, { 0.000000 17.766100 0.000000 }, { 0.000000 -8.883050 15.385894 }] Zn 6.638579 -0.126761 14.259493 0.720325 Zn 3.135147 3.529413 8.365926 0.721019 Zn 10.142010 -3.402652 8.146369 0.720478 Zn 1.383379 9.009811 1.126401 0.720325 Zn 8.390347 5.353637 7.019968 0.721019 Zn 4.886810 12.285702 7.239525 0.720478 H 7.599019 8.628995 1.218563 0.262996 H 9.662211 6.567239 4.651156 0.100057 H 6.223208 4.806618 5.005031 0.092660 H 5.644085 5.362697 2.863315 0.131042 H 5.429673 8.074692 2.335579 0.086501 H 5.195291 10.277689 2.975632 0.069066 H 7.265840 10.896837 1.207793 0.139820 H 6.642573 11.907729 2.229416 0.155997 H 5.773363 11.348096 1.050857 0.157352 H 7.684153 6.495286 0.366184 0.128815 H 6.161196 6.352269 0.718521 0.113634 H 6.728758 8.888380 4.154191 0.150281 H 7.045121 10.416264 4.304973 0.160980 H 7.893310 9.532401 3.327969 0.140560 H 9.212366 7.121541 2.478668 0.128153 H 4.095588 5.623859 7.303684 0.259962 H 6.158779 9.627450 7.372920 0.104095 H 2.719776 10.814225 8.720725 0.092003 H 2.140653 8.681405 9.310004 0.129287 H 1.926241 6.868374 7.225216 0.084617 H 1.691859 6.321178 4.997338 0.071206 H 3.762408 4.480610 5.345060 0.141217 H 3.139141 4.859917 3.958791 0.157392 H 2.269931 4.119070 5.032726 0.158864 H 4.180722 5.952532 9.577719 0.130375 H 2.657765 6.329173 9.525407 0.115223 H 3.225326 8.036495 5.611236 0.152561 H 3.541689 7.403134 4.212658 0.160452 H 4.389879 6.998955 5.466608 0.140700 H 5.708934 7.468868 7.979125 0.127497 H 0.592051 12.396296 6.863647 0.263393 H 2.655242 10.454462 3.361818 0.103031 H 9.726639 11.028307 1.660138 0.091276 H 9.147516 12.605048 3.212575 0.131957 H 8.933104 11.706083 5.825099 0.087046 H 8.698722 10.050283 7.412924 0.069309 H 0.258871 11.271702 8.833042 0.139062 H 10.146004 9.881505 9.197687 0.156656 H 9.276794 11.181983 9.302312 0.156715 H 0.677185 14.201332 5.441991 0.129233 H 9.664628 13.967708 5.141966 0.115466 H 10.232190 9.724275 5.620467 0.151319 H 0.038153 8.829752 6.868263 0.158267 H 0.886342 10.117794 6.591317 0.137133 H 2.205397 12.058740 4.928102 0.125680 H 2.343819 0.254055 14.167331 0.262996 H 4.407011 2.315811 10.734738 0.100057 H 0.968008 4.076432 10.380863 0.092660 H 0.388885 3.520353 12.522579 0.131042 H 0.174473 0.808358 13.050315 0.086501 H 10.450491 -1.394639 12.410262 0.069066 H 2.010640 -2.013787 14.178101 0.139820 H 1.387373 -3.024679 13.156478 0.155998 H 0.518163 -2.465046 14.335037 0.157352 H 2.428953 2.387764 15.019710 0.128816 H 0.905996 2.530781 14.667373 0.113634 H 1.473558 -0.005330 11.231703 0.150281 H 1.789921 -1.533214 11.080921 0.160980 H 2.638110 -0.649351 12.057925 0.140560 H 3.957166 1.761509 12.907226 0.128153 H 9.350788 3.259191 8.082210 0.259962 H 0.903579 -0.744400 8.012974 0.104095 H 7.974976 -1.931175 6.665169 0.092003 H 7.395853 0.201645 6.075890 0.129287 H 7.181441 2.014676 8.160678 0.084617 H 6.947059 2.561872 10.388556 0.071206 H 9.017608 4.402440 10.040834 0.141217 H 8.394341 4.023133 11.427103 0.157392 H 7.525131 4.763980 10.353168 0.158864 H 9.435922 2.930518 5.808175 0.130375 H 7.912965 2.553877 5.860487 0.115222 H 8.480526 0.846555 9.774658 0.152561 H 8.796889 1.479916 11.173236 0.160452 H 9.645079 1.884095 9.919286 0.140700 H 0.453734 1.414182 7.406769 0.127498 H 5.847251 -3.513246 8.522247 0.263393 H 7.910442 -1.571412 12.024076 0.103031 H 4.471439 -2.145257 13.725756 0.091276 H 3.892316 -3.721998 12.173319 0.131957 H 3.677904 -2.823033 9.560795 0.087046 H 3.443522 -1.167233 7.972970 0.069309 H 5.514071 -2.388652 6.552852 0.139062 H 4.890804 -0.998455 6.188207 0.156656 H 4.021594 -2.298933 6.083582 0.156715 H 5.932385 -5.318282 9.943903 0.129233 H 4.409428 -5.084658 10.243928 0.115466 H 4.976990 -0.841225 9.765427 0.151319 H 5.293353 0.053298 8.517631 0.158267 H 6.141542 -1.234744 8.794577 0.137133 H 7.460597 -3.175690 10.457792 0.125680 C 8.846604 6.322955 4.277279 0.105389 C 6.821250 5.295186 4.488065 0.087172 C 6.473355 5.617641 3.197189 -0.205449 C 5.685075 8.782672 1.709373 -0.074003 C 4.465869 9.016296 0.793912 0.603541 C 6.029816 9.994320 2.546365 0.106511 C 6.467049 11.141121 1.680140 -0.505528 C 7.357280 6.325620 2.383275 0.155417 C 6.991518 6.776879 0.986236 -0.127947 C 7.017794 9.678083 3.691076 -0.507848 C 8.574384 6.661399 2.974093 -0.179800 C 5.343172 9.425804 7.771415 0.103075 C 3.317818 10.122235 8.556096 0.088567 C 2.969924 8.843076 8.922280 -0.203054 C 2.181644 5.972075 6.925191 -0.073477 C 0.962437 5.062450 7.180597 0.604304 C 2.526385 6.091107 5.457377 0.108102 C 2.963617 4.767533 4.897330 -0.511083 C 3.853848 7.784217 8.716109 0.157127 C 3.488086 6.348716 9.023827 -0.131775 C 3.514362 7.240574 5.158890 -0.510990 C 5.070953 8.127991 8.129906 -0.180607 C 1.839635 10.900391 3.337200 0.103775 C 10.324681 11.231728 2.341733 0.088042 C 9.976787 12.188433 3.266425 -0.207995 C 9.188507 11.894404 6.751330 -0.079714 C 7.969301 12.570404 7.411385 0.604792 C 9.533248 10.563723 7.382152 0.110041 C 9.970481 10.740496 8.808424 -0.505946 C 0.350312 12.539313 4.286510 0.159130 C -0.015450 13.523555 5.375831 -0.130747 C 0.010826 9.730493 6.535928 -0.503513 C 1.567416 11.859760 4.281894 -0.180136 C 3.591404 2.560095 11.108615 0.105389 C 1.566050 3.587864 10.897829 0.087172 C 1.218155 3.265409 12.188705 -0.205449 C 0.429875 0.100378 13.676521 -0.074003 C 9.721069 -0.133246 14.591982 0.603541 C 0.774616 -1.111270 12.839529 0.106511 C 1.211849 -2.258071 13.705754 -0.505529 C 2.102080 2.557430 13.002619 0.155417 C 1.736318 2.106171 14.399658 -0.127947 C 1.762594 -0.795033 11.694818 -0.507848 C 3.319184 2.221651 12.411801 -0.179800 C 0.087972 -0.542754 7.614479 0.103075 C 8.573018 -1.239185 6.829798 0.088567 C 8.225124 0.039974 6.463614 -0.203054 C 7.436844 2.910975 8.460703 -0.073477 C 6.217637 3.820600 8.205297 0.604304 C 7.781585 2.791943 9.928517 0.108102 C 8.218817 4.115517 10.488564 -0.511083 C 9.109048 1.098833 6.669785 0.157127 C 8.743286 2.534334 6.362067 -0.131775 C 8.769562 1.642476 10.227004 -0.510990 C 10.326153 0.755059 7.255988 -0.180607 C 7.094835 -2.017341 12.048694 0.103775 C 5.069481 -2.348678 13.044161 0.088042 C 4.721587 -3.305383 12.119469 -0.207995 C 3.933307 -3.011354 8.634564 -0.079714 C 2.714101 -3.687354 7.974509 0.604792 C 4.278048 -1.680673 8.003742 0.110041 C 4.715281 -1.857446 6.577470 -0.505946 C 5.605512 -3.656263 11.099384 0.159130 C 5.239750 -4.640505 10.010063 -0.130747 C 5.266026 -0.847443 8.849966 -0.503513 C 6.822616 -2.976710 11.104000 -0.180136 N 7.967934 5.654950 5.015801 -0.201298 N 6.834913 8.247024 0.904691 -0.336505 N 4.464503 10.399387 7.980663 -0.203482 N 3.331481 5.543023 7.791417 -0.334365 N 0.960966 10.594814 2.389429 -0.200487 N 10.338345 12.859103 6.689787 -0.336715 N 2.712734 3.228100 10.370093 -0.201298 N 1.579713 0.636026 14.481203 -0.336505 N 9.719703 -1.516337 7.405231 -0.203482 N 8.586681 3.340027 7.594477 -0.334365 N 6.216166 -1.711764 12.996465 -0.200487 N 5.083145 -3.976053 8.696107 -0.336715 Cl 6.724554 1.882674 13.354956 -0.534665 Cl 3.221122 1.741344 7.077973 -0.534901 Cl 10.227986 -3.624018 10.338859 -0.534382 Cl 1.469354 7.000376 2.030938 -0.534665 Cl 8.476322 7.141706 8.307921 -0.534901 Cl 4.972786 12.507068 5.047035 -0.534383 O 3.441105 9.413368 1.386269 -0.571167 O 4.570973 -0.052410 14.959705 -0.552227 O 10.448073 5.376910 6.540544 -0.570289 O 1.067541 4.098639 7.951430 -0.553645 O 6.944537 11.858872 7.459081 -0.568790 O 8.074405 -4.046229 7.860653 -0.553187 O 8.696305 -0.530318 13.999625 -0.571167 O 9.826173 8.935460 0.426189 -0.552227 O 5.192873 3.506140 8.845350 -0.570289 O 6.322741 4.784411 7.434464 -0.553645 O 1.689337 -2.975822 7.926813 -0.568790 O 2.819205 12.929279 7.525241 -0.553187 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 6.638579 -0.126761 14.259493 0.720325 103.041645 0.22374771E+04 0.74561626E+05 18.277500 15.759863 0.337956 1.934750 0.996505 50.370882 141.381886 0.441542 0.416272 -1.130933 0.015387 0.040529 -0.020293 0.047866 -0.020926 -0.039719 0.000187 0.097207 -0.145121 -0.061224 -0.027021 0.088245 21.894346 23.376071 -0.099242 -1.369506 14.716176 0.341772 27.590791 -0.000001 2 Zn 3.135147 3.529413 8.365926 0.721019 103.014489 0.22366780E+04 0.74533560E+05 18.284750 15.765458 0.330841 1.932853 0.996531 50.362019 141.387974 0.441079 0.416717 -1.130552 0.014832 -0.038314 -0.025188 0.048191 -0.022164 0.038483 0.011066 0.119144 -0.090887 -0.062198 -0.027470 0.089668 21.903372 23.375358 -1.130375 0.767621 24.090040 -5.750420 18.244717 -0.000001 3 Zn 10.142010 -3.402652 8.146369 0.720478 103.008916 0.22363083E+04 0.74513388E+05 18.274990 15.756700 0.332315 1.933424 0.996444 50.357404 141.337993 0.441543 0.416323 -1.130892 0.014510 -0.003182 0.044801 0.047200 0.045091 0.001689 -0.010560 0.117032 -0.092524 -0.062019 -0.027302 0.089322 21.892545 23.364276 1.229975 0.596152 24.676115 5.402775 17.637244 -0.000001 4 Zn 1.383379 9.009811 1.126401 0.720325 103.041648 0.22374772E+04 0.74561629E+05 18.277500 15.759863 0.337956 1.934750 0.996505 50.370883 141.381888 0.441542 0.416272 -1.130933 0.015387 -0.040529 0.020293 0.047866 0.020926 0.039719 0.000187 0.097207 -0.145121 -0.061224 -0.027021 0.088245 21.894346 23.376071 0.099242 1.369506 14.716176 0.341772 27.590791 -0.000001 5 Zn 8.390347 5.353637 7.019968 0.721019 103.014486 0.22366779E+04 0.74533556E+05 18.284749 15.765457 0.330841 1.932853 0.996531 50.362018 141.387970 0.441079 0.416717 -1.130552 0.014832 0.038314 0.025188 0.048191 0.022164 -0.038483 0.011066 0.119144 -0.090887 -0.062198 -0.027470 0.089668 21.903371 23.375357 1.130374 -0.767621 24.090040 -5.750419 18.244717 -0.000001 6 Zn 4.886810 12.285702 7.239525 0.720478 103.008914 0.22363083E+04 0.74513385E+05 18.274989 15.756700 0.332315 1.933424 0.996444 50.357403 141.337990 0.441543 0.416323 -1.130892 0.014510 0.003182 -0.044801 0.047200 -0.045091 -0.001689 -0.010560 0.117032 -0.092524 -0.062019 -0.027302 0.089322 21.892545 23.364276 -1.229975 -0.596152 24.676115 5.402774 17.637244 -0.000001 7 H 7.599019 8.628995 1.218563 0.262996 0.599860 0.41695022E+01 0.36054581E+02 1.347112 1.332751 -1.323381 2.320103 0.996453 3.214670 9.500557 0.443389 1.597515 -0.646967 0.024592 0.013236 0.016064 0.032218 -0.001220 0.003273 0.008078 -0.007842 -0.031512 -0.014182 0.002117 0.012065 1.374830 1.570630 0.111337 0.014143 1.277847 0.056854 1.276013 0.000001 8 H 9.662211 6.567239 4.651156 0.100057 1.085251 0.74760962E+01 0.72781508E+02 1.791448 1.630037 -1.164587 2.321311 0.995950 3.706572 10.625722 0.472072 1.332758 -0.695798 0.042323 0.013707 0.014620 0.046827 0.011660 0.000947 0.000141 0.010611 -0.009746 -0.011206 -0.003272 0.014478 1.895686 2.449924 0.159302 0.547981 1.468129 -0.040963 1.769006 -0.000001 9 H 6.223208 4.806618 5.005031 0.092660 1.217346 0.85220615E+01 0.85078920E+02 1.885377 1.704823 -1.078684 2.356085 0.997185 3.671695 10.398808 0.479716 1.278925 -0.708347 -0.030007 -0.022366 0.021170 0.042998 0.011635 0.002439 -0.004968 0.008180 -0.007218 -0.013764 0.000176 0.013588 2.015527 2.112633 0.362268 -0.475685 1.822180 -0.560353 2.111770 -0.000001 10 H 5.644085 5.362697 2.863315 0.131042 1.091081 0.81169664E+01 0.79232396E+02 1.698834 1.629845 -0.858849 2.482982 0.999507 3.257858 8.821236 0.511289 1.227242 -0.723111 -0.031549 -0.009314 -0.011914 0.034986 0.008175 0.004322 -0.004405 0.011286 0.016053 -0.014391 0.005489 0.008902 1.707207 2.071699 0.197857 0.191524 1.425719 -0.036966 1.624204 -0.000001 11 H 5.429673 8.074692 2.335579 0.086501 1.054309 0.85555989E+01 0.86372218E+02 1.773427 1.754126 -1.241443 2.273811 0.993095 4.003954 11.788722 0.449863 1.348660 -0.691929 -0.008376 -0.022558 0.026506 0.035800 0.001501 -0.009097 0.002966 -0.005046 0.003754 -0.011016 0.002296 0.008720 1.804515 1.649014 0.028449 -0.096846 1.847466 -0.351250 1.917064 0.000000 12 H 5.195291 10.277689 2.975632 0.069066 1.092191 0.85852584E+01 0.86335673E+02 1.784206 1.733047 -1.069977 2.346611 0.994035 3.927861 11.364578 0.464270 1.311893 -0.700044 -0.032739 0.020652 0.020230 0.043676 -0.004611 -0.006187 -0.005721 0.001802 -0.008628 -0.011455 0.004801 0.006654 1.832161 2.244216 -0.189216 -0.297573 1.504176 0.158907 1.748090 -0.000000 13 H 7.265840 10.896837 1.207793 0.139820 1.110283 0.86286341E+01 0.87329077E+02 1.854322 1.778130 -1.238528 2.293337 0.994360 3.765178 11.113884 0.440426 1.374093 -0.688435 0.009357 -0.008581 -0.002764 0.012994 -0.001352 -0.002238 -0.000088 -0.000512 -0.021706 -0.007700 0.002542 0.005158 1.895000 2.331988 -0.173980 -0.408430 1.543350 0.137086 1.809661 -0.000000 14 H 6.642573 11.907729 2.229416 0.155997 1.113999 0.83139956E+01 0.81890939E+02 1.757109 1.671212 -0.842915 2.488660 0.999476 3.261380 8.958723 0.493623 1.259750 -0.716232 -0.002351 0.006363 0.011778 0.013592 0.001456 -0.000168 -0.003188 -0.002208 0.002805 -0.003071 -0.001131 0.004202 1.783989 1.509780 0.185411 0.160832 2.007172 0.499262 1.835016 -0.000001 15 H 5.773363 11.348096 1.050857 0.157352 1.190875 0.91558671E+01 0.92857962E+02 1.872127 1.779553 -1.105331 2.368088 0.997368 3.434274 9.733788 0.465621 1.297041 -0.707400 -0.016314 0.000713 -0.005515 0.017236 -0.001874 0.003909 -0.000791 0.006432 -0.019402 -0.007567 -0.000480 0.008047 1.924248 2.153611 -0.116731 0.608352 1.520491 -0.139735 2.098643 -0.000000 16 H 7.684153 6.495286 0.366184 0.128815 1.183980 0.90356534E+01 0.90869008E+02 1.832770 1.743472 -0.804419 2.505321 0.999073 3.364313 9.337538 0.482779 1.261542 -0.715989 0.030861 -0.011607 -0.021714 0.039480 -0.006119 -0.007969 0.008470 -0.002863 -0.021572 -0.013121 -0.002626 0.015746 1.900121 1.974362 -0.144393 -0.498664 1.502211 0.125624 2.223789 -0.000001 17 H 6.161196 6.352269 0.718521 0.113634 1.163884 0.92182615E+01 0.93266090E+02 1.812526 1.761769 -0.793178 2.503121 0.998543 3.461461 9.668566 0.479459 1.262641 -0.715098 -0.030919 -0.013956 -0.006797 0.034597 0.002229 0.003721 0.001504 -0.003927 -0.034637 -0.012447 0.003272 0.009175 1.841382 2.062710 0.230357 0.308675 1.582095 0.082449 1.879342 -0.000001 18 H 6.728758 8.888380 4.154191 0.150281 0.867046 0.64686268E+01 0.60528191E+02 1.536351 1.513318 -0.816747 2.499904 0.999400 3.326479 9.245283 0.493039 1.327637 -0.698853 -0.010394 -0.009784 0.005867 0.015433 0.003622 0.001023 -0.004625 0.002409 -0.000051 -0.006760 0.001726 0.005035 1.541725 1.367973 0.187158 -0.092242 1.740447 -0.272222 1.516754 -0.000000 19 H 7.045121 10.416264 4.304973 0.160980 0.900252 0.64622564E+01 0.61047294E+02 1.631836 1.553678 -1.097388 2.370593 0.997568 3.518244 10.143582 0.462866 1.400777 -0.682841 -0.004721 0.011759 0.007605 0.014779 -0.000834 0.004678 -0.000005 -0.003043 0.013180 -0.005962 -0.000584 0.006546 1.685339 1.394447 0.081720 0.093996 1.782052 0.531923 1.879517 -0.000001 20 H 7.893310 9.532401 3.327969 0.140560 0.908601 0.68918402E+01 0.65929375E+02 1.616479 1.585872 -1.006398 2.401534 0.997204 3.575111 10.254165 0.467875 1.368461 -0.689255 0.007777 0.001165 -0.010344 0.012994 -0.004425 -0.002935 -0.001282 0.009931 0.015489 -0.009583 0.002422 0.007161 1.640102 2.055357 -0.064789 -0.215662 1.357167 0.070218 1.507781 -0.000000 21 H 9.212366 7.121541 2.478668 0.128153 1.025750 0.74345965E+01 0.72919208E+02 1.775930 1.665881 -1.408302 2.214801 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0.68732796E+01 0.65701424E+02 1.613876 1.583422 -0.995945 2.405901 0.997326 3.569523 10.231120 0.468419 1.367920 -0.689387 0.007805 -0.009375 0.004913 0.013151 -0.000377 0.004640 -0.004710 -0.000498 -0.017343 -0.009268 0.002500 0.006768 1.637402 2.051215 -0.154103 0.163661 1.407278 -0.100228 1.453713 -0.000000 36 H 5.708934 7.468868 7.979125 0.127497 1.028217 0.74572145E+01 0.73202037E+02 1.779120 1.668701 -1.416710 2.210638 0.992902 3.873251 11.479399 0.445603 1.400270 -0.681150 0.022413 -0.024520 -0.003849 0.033442 -0.000194 -0.008614 -0.004445 -0.008650 -0.017388 -0.013155 0.003732 0.009423 1.850817 1.997864 -0.468421 -0.083564 2.192163 0.046294 1.362425 -0.000000 37 H 0.592051 12.396296 6.863647 0.263393 0.599646 0.41721753E+01 0.36116632E+02 1.351774 1.337209 -1.355216 2.307437 0.996164 3.226901 9.570517 0.440245 1.607190 -0.645398 0.025416 -0.020281 0.003587 0.032713 -0.001942 -0.003038 -0.012478 -0.000494 -0.007158 -0.013953 0.001778 0.012174 1.379720 1.576878 -0.068343 0.089812 1.330195 -0.029317 1.232089 0.000001 38 H 2.655242 10.454462 3.361818 0.103031 1.077452 0.74207427E+01 0.72239959E+02 1.796932 1.634654 -1.199022 2.309904 0.995443 3.710517 10.700292 0.465951 1.350316 -0.692263 0.041057 -0.019214 0.004049 0.045511 -0.006286 0.009902 -0.000101 0.010748 -0.012024 -0.011166 -0.003636 0.014802 1.901829 2.458550 -0.556806 -0.136840 1.663283 0.151709 1.583655 -0.000001 39 H 9.726639 11.028307 1.660138 0.091276 1.226406 0.85965456E+01 0.85992518E+02 1.892688 1.710658 -1.135006 2.327843 0.996581 3.685135 10.440492 0.479662 1.276538 -0.708817 -0.030111 -0.006497 -0.030960 0.043673 -0.008014 0.008523 0.002835 0.012219 0.004071 -0.013750 0.000409 0.013341 2.023898 2.121637 0.232256 0.555338 1.559466 0.408233 2.390592 -0.000001 40 H 9.147516 12.605048 3.212575 0.131957 1.091999 0.81280125E+01 0.79385009E+02 1.701509 1.632315 -0.862830 2.481594 0.999462 3.258720 8.832531 0.510149 1.229291 -0.722648 -0.030591 0.013755 -0.002153 0.033611 -0.009025 0.004726 0.008058 0.005240 -0.003722 -0.015040 0.004859 0.010181 1.709940 2.075318 -0.265415 0.075808 1.544883 0.104727 1.509619 -0.000001 41 H 8.933104 11.706083 5.825099 0.087046 1.049445 0.85020781E+01 0.85663981E+02 1.765414 1.746647 -1.218610 2.283572 0.993383 3.987706 11.714479 0.451769 1.345601 -0.692592 -0.007955 -0.010843 -0.032484 0.035158 0.007437 0.006246 -0.001383 -0.006927 -0.002674 -0.011308 0.002059 0.009249 1.796163 1.642279 0.069012 0.072290 1.589092 0.203835 2.157118 0.000000 42 H 8.698722 10.050283 7.412924 0.069309 1.094228 0.86038794E+01 0.86564443E+02 1.785771 1.734347 -1.069130 2.346556 0.994179 3.930468 11.372546 0.464357 1.311019 -0.700204 -0.032804 -0.027730 0.007813 0.043659 0.008128 -0.000536 0.001150 0.008768 0.014130 -0.011687 0.004799 0.006888 1.833859 2.246914 0.353319 -0.015092 1.826380 0.026241 1.428283 -0.000000 43 H 0.258871 11.271702 8.833042 0.139062 1.109085 0.86156605E+01 0.87140591E+02 1.850795 1.775081 -1.231268 2.295778 0.994545 3.762280 11.091545 0.441566 1.371447 -0.688960 0.009208 0.007274 -0.006676 0.013501 0.002845 -0.000033 -0.004416 0.008114 0.003437 -0.007585 0.002421 0.005164 1.891228 2.326119 0.439280 0.053335 1.858653 0.046643 1.488913 -0.000000 44 H 10.146004 9.881505 9.197687 0.156656 1.114024 0.83169947E+01 0.81950951E+02 1.759320 1.673305 -0.854538 2.483839 0.999412 3.261454 8.968842 0.492384 1.262452 -0.715647 -0.002615 -0.013240 -0.001176 0.013547 -0.000607 0.001166 0.001455 0.000758 0.011231 -0.003086 -0.001169 0.004255 1.786226 1.511646 -0.232378 0.080292 2.313241 -0.324604 1.533790 -0.000001 45 H 9.276794 11.181983 9.302312 0.156715 1.189737 0.91429323E+01 0.92658739E+02 1.867625 1.775672 -1.091560 2.373809 0.997353 3.432877 9.714174 0.467341 1.293217 -0.708192 -0.016703 0.004791 0.003666 0.017759 -0.002364 -0.003589 -0.002465 0.012373 -0.001779 -0.007774 -0.000327 0.008101 1.919432 2.147617 -0.466692 -0.403448 1.829001 0.318979 1.781679 -0.000000 46 H 0.677185 14.201332 5.441991 0.129233 1.181405 0.90134559E+01 0.90599154E+02 1.830971 1.742095 -0.811143 2.502585 0.998872 3.360734 9.328267 0.482603 1.262651 -0.715760 0.030457 0.023504 0.001005 0.038485 0.010195 -0.001571 -0.009572 -0.001309 -0.018822 -0.013355 -0.003029 0.016384 1.898114 1.971568 0.502502 0.123784 2.150037 0.249119 1.572739 -0.000001 47 H 9.664628 13.967708 5.141966 0.115466 1.157763 0.91559054E+01 0.92459102E+02 1.804122 1.754107 -0.780863 2.508327 0.998715 3.452588 9.628132 0.481300 1.260207 -0.715591 -0.030470 0.012959 -0.008106 0.034089 -0.003836 -0.000063 -0.009065 0.009685 0.005163 -0.012427 0.003617 0.008810 1.832644 2.052008 -0.379088 0.044904 1.867511 0.086876 1.578414 -0.000001 48 H 10.232190 9.724275 5.620467 0.151319 0.869328 0.64890063E+01 0.60765176E+02 1.538614 1.515253 -0.823153 2.496338 0.999376 3.329692 9.257005 0.492953 1.326855 -0.698973 -0.009881 -0.000340 -0.011038 0.014818 -0.002613 0.002664 0.002789 0.006127 0.008923 -0.006825 0.001742 0.005083 1.544081 1.369592 -0.013826 0.209271 1.338235 0.038964 1.924414 -0.000000 49 H 0.038153 8.829752 6.868263 0.158267 0.907213 0.65247438E+01 0.61801396E+02 1.641698 1.562239 -1.106448 2.365548 0.997296 3.539057 10.225422 0.461008 1.402693 -0.682439 -0.004953 -0.013897 0.007100 0.016373 -0.003863 -0.002905 0.002609 -0.006968 0.003189 -0.006154 -0.000764 0.006918 1.695986 1.401634 -0.123521 0.023949 2.333592 -0.226420 1.352732 -0.000001 50 H 0.886342 10.117794 6.591317 0.137133 0.915054 0.69483118E+01 0.66563792E+02 1.619897 1.588877 -0.989437 2.407102 0.997328 3.584108 10.266302 0.469261 1.362488 -0.690440 0.009514 0.008691 0.006096 0.014255 0.004255 -0.001949 0.005968 0.001538 -0.009861 -0.009015 0.002212 0.006803 1.643707 2.060774 0.220824 0.051875 1.534300 0.030237 1.336047 -0.000000 51 H 2.205397 12.058740 4.928102 0.125680 1.032902 0.74959788E+01 0.73656063E+02 1.782221 1.671221 -1.412724 2.211509 0.992955 3.879861 11.493548 0.446124 1.397239 -0.681722 0.023308 0.009246 0.023281 0.034216 -0.007473 0.004383 0.008159 -0.002508 0.002077 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0.392277 -1.099278 -0.025140 -0.036540 0.131709 0.138976 -0.022058 0.019819 0.017941 0.049877 -0.168397 -0.066531 0.003828 0.062702 10.479347 11.684628 -2.024215 -0.865919 7.639819 -3.889274 12.113595 -0.000002 170 N 1.579713 0.636026 14.481203 -0.336505 31.556192 0.53770428E+03 0.13301267E+05 8.928075 7.921586 -0.704659 1.794418 0.997010 30.050502 87.966910 0.565776 0.437635 -1.053432 -0.068682 0.087950 -0.098626 0.148928 0.034978 0.034330 0.042814 -0.058427 -0.329116 -0.123659 0.010387 0.113272 10.010943 10.588363 2.394270 1.163912 9.400714 -0.068647 10.043753 0.000000 171 N 9.719703 -1.516337 7.405231 -0.203482 35.285085 0.47740178E+03 0.11291620E+05 8.977156 7.070380 -0.007534 2.038461 0.998083 26.995231 73.549549 0.659479 0.392675 -1.098851 -0.025765 0.130951 -0.034849 0.137937 0.027933 0.006358 0.016566 0.107548 0.013869 -0.065957 0.005775 0.060182 10.504190 11.709925 0.262934 2.190636 14.402525 0.007819 5.400121 -0.000002 172 N 8.586681 3.340027 7.594477 -0.334365 31.480957 0.53605504E+03 0.13248106E+05 8.901464 7.898162 -0.696402 1.797624 0.996916 30.002388 87.737869 0.567921 0.436389 -1.054357 -0.066894 -0.131215 -0.025673 0.149503 0.012399 -0.045318 0.060122 0.122278 0.213296 -0.120747 0.011216 0.109531 9.979286 10.560904 -0.190805 -2.638690 9.905911 -0.240076 9.471045 0.000001 173 N 6.216166 -1.711764 12.996465 -0.200487 35.143187 0.47512229E+03 0.11222305E+05 8.949054 7.050188 0.004571 2.043125 0.998074 26.926074 73.268998 0.661001 0.392308 -1.099300 -0.025899 -0.096761 -0.097300 0.139645 -0.007683 -0.027802 -0.034689 0.077041 -0.081750 -0.066317 0.005272 0.061045 10.468396 11.679998 1.760006 -1.324126 7.615674 3.872496 12.109516 -0.000002 174 N 5.083145 -3.976053 8.696107 -0.336715 31.560030 0.53770919E+03 0.13300646E+05 8.920615 7.913821 -0.700796 1.795531 0.997044 30.056438 87.965126 0.566924 0.436773 -1.054013 -0.069843 0.042001 0.126148 0.150184 -0.047589 0.013620 -0.103912 0.045698 -0.005487 -0.121252 0.008225 0.113027 10.002317 10.583702 -2.199481 1.492937 9.811132 0.309745 9.612117 0.000001 175 Cl 6.724554 1.882674 13.354956 -0.534665 125.182070 0.37072328E+04 0.13894057E+06 16.720081 16.317651 1.900822 2.221111 0.999723 74.193064 214.622365 0.606779 0.269337 -1.272059 0.006454 0.132358 -0.075674 0.152600 -0.016712 -0.025894 -0.129826 -0.112542 0.007953 -0.118934 -0.042354 0.161287 17.353517 15.930731 -0.189378 -0.262433 15.570450 -6.134602 20.559369 -0.000011 176 Cl 3.221122 1.741344 7.077973 -0.534901 125.243582 0.37093122E+04 0.13903875E+06 16.726628 16.323068 1.897836 2.220598 0.999710 74.198508 214.657539 0.606628 0.269365 -1.272020 0.006383 -0.132117 -0.077100 0.153101 -0.013423 0.027209 0.087153 -0.186653 -0.210960 -0.118287 -0.043036 0.161324 17.361160 15.937864 -0.131696 0.295036 24.635980 0.908226 11.509637 -0.000011 177 Cl 10.227986 -3.624018 10.338859 -0.534382 125.095355 0.37037038E+04 0.13877379E+06 16.711254 16.309056 1.903753 2.222195 0.999694 74.172312 214.528196 0.606991 0.269310 -1.272105 0.006137 -0.000557 0.151911 0.152036 0.030439 -0.001485 0.042710 0.038004 0.466704 -0.119041 -0.043615 0.162656 17.344441 15.922982 0.320610 -0.031749 13.991177 5.223709 22.119162 -0.000010 178 Cl 1.469354 7.000376 2.030938 -0.534665 125.182076 0.37072330E+04 0.13894058E+06 16.720082 16.317652 1.900822 2.221111 0.999723 74.193064 214.622368 0.606778 0.269337 -1.272059 0.006454 -0.132358 0.075674 0.152600 0.016712 0.025894 -0.129826 -0.112542 0.007953 -0.118934 -0.042354 0.161287 17.353517 15.930731 0.189379 0.262433 15.570451 -6.134603 20.559370 -0.000011 179 Cl 8.476322 7.141706 8.307921 -0.534901 125.243597 0.37093128E+04 0.13903877E+06 16.726629 16.323069 1.897835 2.220598 0.999710 74.198511 214.657553 0.606628 0.269365 -1.272020 0.006382 0.132117 0.077100 0.153101 0.013423 -0.027209 0.087153 -0.186653 -0.210960 -0.118287 -0.043036 0.161323 17.361162 15.937865 0.131696 -0.295036 24.635982 0.908226 11.509638 -0.000011 180 Cl 4.972786 12.507068 5.047035 -0.534383 125.095366 0.37037042E+04 0.13877381E+06 16.711256 16.309057 1.903754 2.222195 0.999694 74.172311 214.528198 0.606991 0.269310 -1.272105 0.006137 0.000557 -0.151911 0.152035 -0.030439 0.001485 0.042710 0.038004 0.466705 -0.119041 -0.043615 0.162656 17.344442 15.922984 -0.320610 0.031749 13.991178 5.223709 22.119164 -0.000011 181 O 3.441105 9.413368 1.386269 -0.571167 46.669180 0.61652814E+03 0.15355747E+05 10.417475 7.757539 0.034714 2.060357 0.995019 28.184707 75.708951 0.671834 0.366038 -1.132105 0.000719 -0.003795 -0.025465 0.025756 0.006174 -0.049804 0.014507 0.013560 -0.149407 -0.076041 0.020746 0.055296 13.136882 22.686026 -3.403194 -3.750356 6.574218 1.538610 10.150402 -0.000001 182 O 4.570973 -0.052410 14.959705 -0.552227 38.864222 0.57132829E+03 0.13913461E+05 9.087333 7.393520 0.431412 2.205292 0.994042 27.218845 71.484751 0.700985 0.358796 -1.141717 -0.000073 0.014016 0.015800 0.021121 0.011241 -0.041397 0.009104 -0.064272 0.071723 -0.065956 0.021944 0.044012 10.949375 10.468225 -1.236201 -1.073452 5.678709 1.689229 16.701192 -0.000001 183 O 10.448073 5.376910 6.540544 -0.570289 46.555795 0.61485055E+03 0.15302820E+05 10.399654 7.746171 0.034513 2.061125 0.994916 28.150649 75.578401 0.672463 0.365962 -1.132217 0.002217 -0.021780 0.015412 0.026773 -0.048575 0.019628 0.021058 0.077391 0.038717 -0.077013 0.019475 0.057539 13.111421 22.637801 -1.543615 4.812283 7.911283 -2.312803 8.785180 -0.000001 184 O 1.067541 4.098639 7.951430 -0.553645 38.860175 0.57127502E+03 0.13910779E+05 9.083501 7.390498 0.437558 2.207171 0.994123 27.223471 71.475541 0.701563 0.358537 -1.142010 0.000943 0.005621 -0.019334 0.020157 -0.039291 0.010277 -0.005157 -0.058835 0.086218 -0.063969 0.022400 0.041568 10.944672 10.462519 -0.307820 1.603690 12.479764 -5.614960 9.891733 -0.000001 185 O 6.944537 11.858872 7.459081 -0.568790 46.560131 0.61483079E+03 0.15301697E+05 10.399466 7.744937 0.036656 2.061343 0.995119 28.150295 75.567684 0.672683 0.365857 -1.132336 0.002828 0.025275 0.008929 0.026954 0.041354 0.029854 -0.037953 0.054482 -0.039239 -0.078075 0.020588 0.057487 13.113134 22.642417 4.943058 -1.069616 10.570694 0.777576 6.126290 -0.000001 186 O 8.074405 -4.046229 7.860653 -0.553187 38.935378 0.57261450E+03 0.13953449E+05 9.100754 7.403669 0.422907 2.202517 0.993942 27.242029 71.581665 0.700203 0.358974 -1.141508 0.000495 -0.019785 0.005165 0.020454 0.029451 0.029834 -0.003601 -0.075147 0.042516 -0.065684 0.022992 0.042692 10.966872 10.488064 1.547379 -0.537011 15.430433 3.935865 6.982118 -0.000001 187 O 8.696305 -0.530318 13.999625 -0.571167 46.669179 0.61652813E+03 0.15355747E+05 10.417475 7.757539 0.034714 2.060357 0.995019 28.184707 75.708950 0.671834 0.366038 -1.132105 0.000719 0.003795 0.025465 0.025756 -0.006174 0.049804 0.014507 0.013560 -0.149407 -0.076041 0.020746 0.055296 13.136881 22.686025 3.403193 3.750356 6.574217 1.538610 10.150402 -0.000001 188 O 9.826173 8.935460 0.426189 -0.552227 38.864222 0.57132829E+03 0.13913460E+05 9.087333 7.393519 0.431412 2.205292 0.994042 27.218845 71.484750 0.700985 0.358796 -1.141717 -0.000073 -0.014016 -0.015800 0.021121 -0.011241 0.041397 0.009104 -0.064272 0.071723 -0.065956 0.021944 0.044012 10.949375 10.468225 1.236201 1.073452 5.678708 1.689229 16.701192 -0.000001 189 O 5.192873 3.506140 8.845350 -0.570289 46.555795 0.61485055E+03 0.15302820E+05 10.399654 7.746171 0.034513 2.061125 0.994916 28.150649 75.578401 0.672463 0.365962 -1.132217 0.002217 0.021780 -0.015412 0.026773 0.048575 -0.019628 0.021058 0.077391 0.038717 -0.077013 0.019475 0.057539 13.111421 22.637801 1.543615 -4.812282 7.911283 -2.312803 8.785180 -0.000001 190 O 6.322741 4.784411 7.434464 -0.553645 38.860174 0.57127501E+03 0.13910778E+05 9.083501 7.390498 0.437558 2.207171 0.994123 27.223471 71.475540 0.701563 0.358537 -1.142010 0.000943 -0.005621 0.019334 0.020157 0.039291 -0.010277 -0.005157 -0.058835 0.086218 -0.063969 0.022400 0.041568 10.944672 10.462519 0.307820 -1.603690 12.479764 -5.614960 9.891733 -0.000001 191 O 1.689337 -2.975822 7.926813 -0.568790 46.560132 0.61483081E+03 0.15301697E+05 10.399467 7.744937 0.036656 2.061343 0.995119 28.150295 75.567686 0.672683 0.365857 -1.132336 0.002828 -0.025275 -0.008929 0.026954 -0.041354 -0.029854 -0.037953 0.054482 -0.039239 -0.078075 0.020588 0.057487 13.113134 22.642418 -4.943058 1.069616 10.570694 0.777576 6.126291 -0.000001 192 O 2.819205 12.929279 7.525241 -0.553187 38.935377 0.57261449E+03 0.13953448E+05 9.100754 7.403669 0.422908 2.202517 0.993942 27.242029 71.581664 0.700203 0.358974 -1.141508 0.000495 0.019785 -0.005165 0.020454 -0.029452 -0.029834 -0.003601 -0.075147 0.042516 -0.065684 0.022992 0.042692 10.966872 10.488064 -1.547379 0.537011 15.430433 3.935864 6.982118 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000188 The total net atomic charge of the unit cell is -0.000004 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= 210940 The rms potential error without charges in kcal/mol is= 4.06797 The rms potential error with partial charges in kcal/mol is= 0.58729 The RRMSE value at monopole order= 0.14437 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.58663 The RRMSE value at monopole order with cloud penetration is= 0.14421 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.20604 The RRMSE value at dipole order= 0.05065 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.20519 The RRMSE value at dipole order with cloud penetration= 0.05044 ****************************************************** 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.