114 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.902800 0.000000 0.000000 }, { 0.894176 10.908714 0.000000 }, { 2.605087 0.297475 15.634966 }] Zn 10.123418 9.364803 9.282479 0.850411 Zn 10.101056 9.365458 12.269696 0.862304 Zn 4.278645 1.841386 6.352487 0.850411 Zn 4.301007 1.840731 3.365270 0.862304 H 9.839243 5.058222 8.879097 0.117108 H 9.607137 2.773669 8.865026 0.111767 H 9.458243 2.764963 12.822236 0.107898 H 9.731187 5.035275 12.833180 0.111198 H 5.770747 9.175707 12.748751 0.113783 H 3.468329 9.081763 12.684648 0.109764 H 3.558571 9.539462 8.703986 0.115919 H 5.837190 9.638831 8.766525 0.113780 H 7.879511 9.150020 4.862474 0.136030 H 8.087872 9.304333 7.124854 0.095562 H 11.955771 9.284341 6.934107 0.102998 H 11.891347 9.150189 4.642021 0.141604 H 11.831054 8.248859 14.374788 0.093497 H 9.780704 8.269586 0.958423 0.119988 H 8.922467 10.757020 14.617130 0.116716 H 10.611024 8.836033 2.636055 0.259274 H 8.029348 10.418222 3.059763 0.296446 H 4.562820 6.147967 6.755869 0.117108 H 4.794926 8.432520 6.769940 0.111767 H 4.943820 8.441226 2.812730 0.107899 H 4.670876 6.170914 2.801786 0.111198 H 8.631316 2.030482 2.886215 0.113783 H 10.933734 2.124426 2.950318 0.109764 H 10.843492 1.666727 6.930980 0.115919 H 8.564873 1.567358 6.868441 0.113780 H 6.522552 2.056169 10.772492 0.136030 H 6.314191 1.901856 8.510112 0.095562 H 2.446292 1.921848 8.700859 0.102999 H 2.510716 2.056000 10.992945 0.141604 H 2.571009 2.957330 1.260178 0.093497 H 4.621359 2.936603 14.676543 0.119988 H 5.479596 0.449169 1.017836 0.116716 H 3.791039 2.370156 12.998911 0.259274 H 6.372715 0.787967 12.575203 0.296446 C 9.945668 6.801737 10.844412 0.609233 C 9.800720 5.297693 10.858484 -0.013766 C 9.766694 4.600103 9.684298 -0.102141 C 9.627999 3.226577 9.678044 -0.112231 C 9.520190 2.524222 10.833468 -0.029528 C 9.544876 3.221990 12.017035 -0.130653 C 9.697420 4.584548 12.020162 -0.112868 C 9.371528 1.028399 10.820960 0.595110 C 7.551102 9.446208 10.797508 0.592064 C 6.044197 9.407373 10.763111 -0.028136 C 5.325343 9.249690 11.935733 -0.116426 C 3.945594 9.202039 11.896646 -0.117462 C 3.261443 9.331855 10.692753 -0.018193 C 3.998849 9.476448 9.520131 -0.107247 C 5.359632 9.525130 9.556091 -0.111629 C 12.671951 9.299803 10.670864 0.604664 C 9.860182 9.179415 4.515378 0.218178 C 8.719102 9.189211 5.259603 -0.246215 C 8.863505 9.261880 6.613591 0.128857 C 11.129082 9.253401 6.511963 0.117398 C 11.105119 9.187982 5.137650 -0.243957 C 11.294306 8.820177 14.875107 0.129412 C 9.052670 8.716309 0.586311 -0.289060 C 8.283310 9.583590 1.333663 0.226733 C 7.346554 10.283137 0.661359 -0.090991 C 9.626339 10.297683 15.014258 0.002248 C 4.456395 4.404452 4.790554 0.609233 C 4.601343 5.908496 4.776482 -0.013766 C 4.635369 6.606086 5.950668 -0.102141 C 4.774064 7.979612 5.956922 -0.112231 C 4.881873 8.681967 4.801498 -0.029528 C 4.857187 7.984199 3.617931 -0.130653 C 4.704643 6.621641 3.614804 -0.112868 C 5.030535 10.177790 4.814006 0.595110 C 6.850961 1.759981 4.837458 0.592063 C 8.357866 1.798816 4.871855 -0.028136 C 9.076720 1.956499 3.699233 -0.116427 C 10.456469 2.004150 3.738320 -0.117462 C 11.140620 1.874334 4.942213 -0.018193 C 10.403214 1.729741 6.114835 -0.107247 C 9.042431 1.681059 6.078875 -0.111629 C 1.730112 1.906386 4.964102 0.604664 C 4.541881 2.026774 11.119588 0.218178 C 5.682961 2.016978 10.375363 -0.246216 C 5.538558 1.944309 9.021375 0.128857 C 3.272981 1.952788 9.123003 0.117398 C 3.296944 2.018207 10.497316 -0.243957 C 3.107757 2.386012 0.759859 0.129412 C 5.349393 2.489880 15.048655 -0.289059 C 6.118753 1.622599 14.301303 0.226733 C 7.055509 0.923052 14.973607 -0.090991 C 4.775724 0.908506 0.620708 0.002248 N 10.310057 9.346500 14.271910 -0.197220 N 10.033460 9.275420 7.267914 -0.224307 N 9.764106 9.529320 3.125430 -0.207619 N 8.576027 9.942553 2.598531 -0.202270 N 4.092006 1.859689 1.363056 -0.197220 N 4.368603 1.930769 8.367052 -0.224307 N 4.637957 1.676869 12.509536 -0.207619 N 5.826036 1.263636 13.036435 -0.202270 O 12.072415 9.234364 11.760934 -0.568985 O 12.124744 9.339417 9.542176 -0.553645 O 8.103858 9.518909 11.923850 -0.569131 O 8.154601 9.398092 9.701965 -0.548604 O 9.916094 7.373849 11.959811 -0.573355 O 10.084022 7.363484 9.752310 -0.554883 O 9.356941 0.452918 11.936515 -0.578788 O 9.279327 0.470624 9.713692 -0.550634 O 2.329648 1.971825 3.874032 -0.568985 O 2.277319 1.866772 6.092790 -0.553645 O 6.298205 1.687280 3.711116 -0.569130 O 6.247462 1.808097 5.933001 -0.548603 O 4.485969 3.832340 3.675155 -0.573355 O 4.318041 3.842705 5.882656 -0.554883 O 5.045122 10.753271 3.698451 -0.578788 O 5.122736 10.735565 5.921274 -0.550634 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 10.123418 9.364803 9.282479 0.850411 101.436969 0.19649582E+04 0.63275126E+05 17.857275 14.609890 0.315700 1.957474 0.996236 46.864932 128.555223 0.466933 0.407354 -1.139105 -0.001507 -0.000032 -0.009537 0.009655 0.001345 -0.003220 -0.004226 0.015971 -0.346928 -0.115806 0.049817 0.065989 21.555368 22.441178 0.434543 0.392693 20.817921 -0.416665 21.407005 0.000135 2 Zn 10.101056 9.365458 12.269696 0.862304 104.330018 0.19523968E+04 0.62803748E+05 18.193617 14.549552 0.261599 1.943805 0.996275 46.721793 128.320114 0.468302 0.406595 -1.139022 -0.003509 0.002675 0.013152 0.013872 -0.007770 -0.010568 0.013291 0.024235 -0.299310 -0.101629 0.036160 0.065469 22.584917 21.883859 0.366245 0.816286 22.520401 1.756291 23.350490 0.009383 3 Zn 4.278645 1.841386 6.352487 0.850411 101.436972 0.19649582E+04 0.63275128E+05 17.857275 14.609890 0.315700 1.957474 0.996236 46.864933 128.555227 0.466933 0.407354 -1.139105 0.001507 0.000032 0.009537 0.009655 0.001345 -0.003220 -0.004226 0.015971 -0.346928 -0.115806 0.049817 0.065989 21.555368 22.441179 0.434543 0.392693 20.817921 -0.416666 21.407005 0.000135 4 Zn 4.301007 1.840731 3.365270 0.862304 104.330014 0.19523967E+04 0.62803746E+05 18.193617 14.549551 0.261599 1.943805 0.996275 46.721792 128.320109 0.468302 0.406595 -1.139022 0.003509 -0.002675 -0.013152 0.013872 -0.007770 -0.010568 0.013291 0.024235 -0.299310 -0.101629 0.036160 0.065469 22.584916 21.883859 0.366245 0.816285 22.520400 1.756291 23.350487 0.009383 5 H 9.839243 5.058222 8.879097 0.117108 1.098175 0.80367154E+01 0.77697902E+02 1.651192 1.576628 -0.982227 2.413906 0.998493 3.255802 8.571198 0.546216 1.159875 -0.738643 0.003002 0.017696 -0.035168 0.039484 0.000771 -0.001416 -0.002065 -0.011091 0.050082 -0.013999 -0.002983 0.016982 1.662483 1.294207 0.060387 -0.057281 1.824721 -0.326081 1.868521 -0.000000 6 H 9.607137 2.773669 8.865026 0.111767 0.961555 0.66401584E+01 0.62488049E+02 1.625257 1.515286 -1.073119 2.367265 0.996655 3.521323 9.787540 0.501933 1.296707 -0.703581 -0.000387 -0.016352 -0.033455 0.037239 0.000477 -0.000418 0.002077 -0.012799 0.037791 -0.012726 -0.000212 0.012938 1.678527 1.298716 0.038179 0.001593 1.711400 0.440462 2.025464 0.000003 7 H 9.458243 2.764963 12.822236 0.107898 1.197108 0.87875777E+01 0.87360700E+02 1.782896 1.672871 -1.066107 2.364053 0.997573 3.472693 9.440788 0.515908 1.194227 -0.729200 -0.002564 -0.015340 0.034134 0.037510 0.000931 -0.000368 0.001139 -0.015063 0.053022 -0.016432 -0.001313 0.017745 1.830219 1.425252 0.116582 -0.124865 1.922632 -0.451937 2.142773 0.000158 8 H 9.731187 5.035275 12.833180 0.111198 1.198142 0.88207338E+01 0.87146662E+02 1.739906 1.643316 -1.038888 2.380686 0.997863 3.345042 8.855947 0.539997 1.148071 -0.741714 0.000200 0.016273 0.033906 0.037610 0.002145 -0.000952 0.000262 -0.013420 0.055336 -0.016295 -0.002179 0.018474 1.764349 1.335622 0.062564 0.024080 1.919708 0.391292 2.037716 -0.000009 9 H 5.770747 9.175707 12.748751 0.113783 1.154213 0.85390051E+01 0.84039632E+02 1.728650 1.642704 -0.983324 2.409372 0.998262 3.330524 8.924242 0.525154 1.185066 -0.732719 0.015379 -0.004837 0.036008 0.039452 -0.002488 0.000478 -0.003914 0.012524 0.055839 -0.016448 -0.002633 0.019081 1.755048 1.821313 0.008202 0.384687 1.401651 -0.050796 2.042180 0.000072 10 H 3.468329 9.081763 12.684648 0.109764 1.128408 0.81906602E+01 0.79913911E+02 1.706488 1.609069 -1.007102 2.393491 0.998195 3.382049 9.073975 0.529592 1.185391 -0.731407 -0.016685 -0.005952 0.032833 0.037307 0.001744 0.000258 -0.005508 0.011926 0.048997 -0.015331 -0.001967 0.017298 1.742569 1.899394 0.094394 -0.431417 1.335568 -0.119054 1.992745 0.000001 11 H 3.558571 9.539462 8.703986 0.115919 1.018389 0.73472092E+01 0.70971764E+02 1.698999 1.604860 -1.042993 2.385893 0.997322 3.548070 10.018525 0.482347 1.314569 -0.700600 -0.015923 0.002749 -0.034513 0.038108 -0.000266 0.004578 -0.003629 0.007022 0.039513 -0.010677 -0.004209 0.014885 1.742665 1.814088 0.001089 0.331004 1.346707 0.005334 2.067200 -0.000003 12 H 5.837190 9.638831 8.766525 0.113780 1.020224 0.73777479E+01 0.71729634E+02 1.731436 1.630570 -1.223815 2.299351 0.994536 3.704889 10.683305 0.466171 1.351408 -0.692003 0.016966 0.004852 -0.033113 0.037522 0.001860 -0.006183 -0.002995 0.011166 0.031226 -0.011303 -0.002551 0.013853 1.785683 1.850598 0.061140 -0.372200 1.391320 -0.036448 2.115132 -0.000001 13 H 7.879511 9.150020 4.862474 0.136030 0.977543 0.70550038E+01 0.68120479E+02 1.715259 1.621415 -1.219948 2.312772 0.994969 3.631274 10.582184 0.453945 1.397405 -0.683300 -0.029574 -0.003586 -0.009826 0.031369 -0.001077 -0.000141 0.002290 0.017491 0.009336 -0.010742 0.003466 0.007276 1.764121 2.219990 0.088835 0.354193 1.349341 -0.018857 1.723031 -0.000173 14 H 8.087872 9.304333 7.124854 0.095562 1.050752 0.73915119E+01 0.71313460E+02 1.721090 1.598402 -0.862398 2.465242 0.999122 3.512707 9.825263 0.489777 1.296193 -0.704979 -0.042687 0.003562 0.023054 0.048645 -0.001249 -0.001786 0.000773 0.024839 -0.006424 -0.011462 -0.002300 0.013762 1.782484 2.117067 -0.005830 -0.485639 1.328280 0.015230 1.902103 0.000002 15 H 11.955771 9.284341 6.934107 0.102998 1.052671 0.72908468E+01 0.69897722E+02 1.710453 1.578199 -0.837750 2.485124 0.999456 3.392424 9.369272 0.498706 1.281081 -0.709110 0.043938 0.002718 0.019698 0.048228 0.002207 -0.001829 -0.000029 0.029643 -0.004169 -0.014291 -0.001582 0.015873 1.788843 2.283868 0.001230 0.481798 1.331307 0.000321 1.751354 0.000003 16 H 11.891347 9.150189 4.642021 0.141604 0.985344 0.70800496E+01 0.67407620E+02 1.642912 1.564751 -0.829369 2.503963 0.999510 3.248955 8.953617 0.496075 1.296838 -0.706664 0.032444 0.000388 -0.015188 0.035825 0.000891 -0.001284 0.003315 0.028952 0.017108 -0.017833 0.005941 0.011892 1.667955 2.089896 -0.072042 -0.293588 1.318346 0.033288 1.595625 -0.000004 17 H 11.831054 8.248859 14.374788 0.093497 1.310092 0.92725077E+01 0.92929959E+02 1.876452 1.703648 -0.927719 2.438101 0.998313 3.367967 9.034123 0.520660 1.173799 -0.736276 0.026528 -0.028099 -0.027450 0.047400 -0.016494 0.003745 0.007602 0.007599 0.001956 -0.020506 0.003677 0.016829 1.969381 1.851899 -0.418715 -0.402169 1.902787 0.458960 2.153455 0.001611 18 H 9.780704 8.269586 0.958423 0.119988 1.183901 0.86716103E+01 0.85432832E+02 1.728689 1.630151 -1.091799 2.350137 0.997817 3.385680 8.993475 0.540996 1.149178 -0.740460 0.026863 -0.022057 0.006142 0.035297 -0.021917 0.001053 0.007757 0.009827 -0.001087 -0.024199 0.000843 0.023355 1.758280 1.863396 -0.316325 0.362093 1.549793 -0.090292 1.861650 0.006838 19 H 8.922467 10.757020 14.617130 0.116716 1.051879 0.66053482E+01 0.62493993E+02 1.748312 1.521313 -1.232900 2.284318 0.994712 3.753137 10.690047 0.492709 1.313932 -0.696605 -0.016918 0.005758 -0.017016 0.024676 0.002829 0.004608 0.005479 -0.002846 0.031258 -0.008476 -0.005187 0.013663 1.885308 2.147377 -0.701892 0.278441 1.814578 -0.114244 1.693969 0.052039 20 H 10.611024 8.836033 2.636055 0.259274 1.545208 0.13119370E+02 0.14299894E+03 2.076393 2.009452 -1.211010 2.291693 0.997899 3.476054 9.635138 0.486870 1.154180 -0.741461 0.068070 -0.048554 -0.008950 0.084090 -0.030472 0.002082 0.009636 0.031467 0.009748 -0.038028 0.004991 0.033036 2.084278 2.187731 -0.335555 -0.114274 1.804551 0.254046 2.260553 0.000282 21 H 8.029348 10.418222 3.059763 0.296446 0.537167 0.33860657E+01 0.27753219E+02 1.245689 1.197918 -1.242849 2.385622 0.999040 2.885032 8.259902 0.470217 1.589242 -0.648794 -0.025354 0.018166 0.018137 0.036080 -0.012148 0.006751 0.005727 0.030947 0.025887 -0.025702 0.007775 0.017927 1.274548 1.232245 -0.162175 -0.109690 1.206843 0.170947 1.384557 0.002392 22 H 4.562820 6.147967 6.755869 0.117108 1.098174 0.80367078E+01 0.77697814E+02 1.651192 1.576628 -0.982227 2.413907 0.998493 3.255800 8.571193 0.546215 1.159876 -0.738643 -0.003002 -0.017696 0.035168 0.039484 0.000771 -0.001416 -0.002065 -0.011091 0.050082 -0.013999 -0.002983 0.016982 1.662483 1.294207 0.060387 -0.057281 1.824721 -0.326081 1.868521 -0.000000 23 H 4.794926 8.432520 6.769940 0.111767 0.961556 0.66401623E+01 0.62488092E+02 1.625257 1.515286 -1.073120 2.367265 0.996655 3.521324 9.787542 0.501933 1.296706 -0.703581 0.000387 0.016352 0.033455 0.037239 0.000477 -0.000418 0.002077 -0.012799 0.037791 -0.012726 -0.000212 0.012938 1.678527 1.298716 0.038179 0.001593 1.711400 0.440463 2.025464 0.000003 24 H 4.943820 8.441226 2.812730 0.107899 1.197107 0.87875724E+01 0.87360635E+02 1.782895 1.672870 -1.066107 2.364054 0.997573 3.472692 9.440785 0.515908 1.194227 -0.729200 0.002564 0.015340 -0.034134 0.037510 0.000931 -0.000368 0.001139 -0.015063 0.053022 -0.016432 -0.001313 0.017745 1.830218 1.425251 0.116582 -0.124865 1.922631 -0.451937 2.142772 0.000158 25 H 4.670876 6.170914 2.801786 0.111198 1.198142 0.88207344E+01 0.87146671E+02 1.739906 1.643316 -1.038888 2.380686 0.997863 3.345042 8.855948 0.539997 1.148071 -0.741713 -0.000200 -0.016273 -0.033906 0.037610 0.002145 -0.000952 0.000262 -0.013420 0.055336 -0.016295 -0.002179 0.018474 1.764349 1.335623 0.062564 0.024080 1.919708 0.391292 2.037716 -0.000009 26 H 8.631316 2.030482 2.886215 0.113783 1.154213 0.85390066E+01 0.84039660E+02 1.728651 1.642705 -0.983323 2.409372 0.998262 3.330524 8.924246 0.525153 1.185067 -0.732719 -0.015378 0.004837 -0.036008 0.039452 -0.002488 0.000478 -0.003914 0.012524 0.055839 -0.016448 -0.002633 0.019081 1.755049 1.821314 0.008202 0.384687 1.401652 -0.050796 2.042182 0.000072 27 H 10.933734 2.124426 2.950318 0.109764 1.128407 0.81906566E+01 0.79913869E+02 1.706487 1.609068 -1.007101 2.393491 0.998195 3.382049 9.073975 0.529592 1.185391 -0.731407 0.016685 0.005952 -0.032833 0.037307 0.001744 0.000258 -0.005508 0.011926 0.048997 -0.015331 -0.001967 0.017298 1.742569 1.899394 0.094394 -0.431417 1.335568 -0.119054 1.992744 0.000001 28 H 10.843492 1.666727 6.930980 0.115919 1.018389 0.73472092E+01 0.70971764E+02 1.698999 1.604860 -1.042993 2.385893 0.997322 3.548070 10.018525 0.482347 1.314569 -0.700600 0.015923 -0.002749 0.034513 0.038108 -0.000266 0.004578 -0.003629 0.007022 0.039513 -0.010677 -0.004209 0.014885 1.742665 1.814088 0.001089 0.331004 1.346707 0.005334 2.067200 -0.000003 29 H 8.564873 1.567358 6.868441 0.113780 1.020224 0.73777530E+01 0.71729693E+02 1.731436 1.630570 -1.223815 2.299351 0.994536 3.704890 10.683307 0.466171 1.351407 -0.692003 -0.016966 -0.004852 0.033113 0.037522 0.001860 -0.006183 -0.002995 0.011166 0.031226 -0.011303 -0.002551 0.013853 1.785684 1.850598 0.061140 -0.372200 1.391320 -0.036448 2.115133 -0.000001 30 H 6.522552 2.056169 10.772492 0.136030 0.977542 0.70550000E+01 0.68120436E+02 1.715259 1.621414 -1.219948 2.312772 0.994969 3.631273 10.582182 0.453945 1.397405 -0.683300 0.029574 0.003586 0.009826 0.031369 -0.001077 -0.000141 0.002290 0.017491 0.009336 -0.010742 0.003466 0.007276 1.764121 2.219990 0.088835 0.354193 1.349341 -0.018857 1.723031 -0.000173 31 H 6.314191 1.901856 8.510112 0.095562 1.050752 0.73915084E+01 0.71313420E+02 1.721090 1.598402 -0.862397 2.465242 0.999122 3.512706 9.825261 0.489776 1.296194 -0.704978 0.042687 -0.003562 -0.023054 0.048645 -0.001249 -0.001786 0.000773 0.024839 -0.006424 -0.011462 -0.002300 0.013762 1.782484 2.117067 -0.005830 -0.485639 1.328280 0.015230 1.902103 0.000002 32 H 2.446292 1.921848 8.700859 0.102999 1.052671 0.72908474E+01 0.69897729E+02 1.710453 1.578199 -0.837750 2.485124 0.999456 3.392424 9.369272 0.498706 1.281081 -0.709110 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1.630151 -1.091800 2.350137 0.997817 3.385679 8.993471 0.540996 1.149178 -0.740460 -0.026863 0.022057 -0.006142 0.035297 -0.021917 0.001053 0.007757 0.009827 -0.001087 -0.024199 0.000843 0.023355 1.758279 1.863396 -0.316325 0.362093 1.549793 -0.090292 1.861650 0.006838 36 H 5.479596 0.449169 1.017836 0.116716 1.051879 0.66053482E+01 0.62493993E+02 1.748312 1.521313 -1.232900 2.284318 0.994712 3.753137 10.690047 0.492709 1.313932 -0.696605 0.016918 -0.005758 0.017016 0.024676 0.002829 0.004608 0.005479 -0.002846 0.031258 -0.008476 -0.005187 0.013663 1.885308 2.147377 -0.701892 0.278441 1.814578 -0.114244 1.693969 0.052039 37 H 3.791039 2.370156 12.998911 0.259274 1.545206 0.13119345E+02 0.14299859E+03 2.076390 2.009449 -1.211010 2.291693 0.997899 3.476052 9.635126 0.486870 1.154179 -0.741461 -0.068070 0.048554 0.008950 0.084090 -0.030472 0.002082 0.009636 0.031466 0.009748 -0.038028 0.004991 0.033036 2.084275 2.187728 -0.335555 -0.114273 1.804549 0.254046 2.260550 0.000282 38 H 6.372715 0.787967 12.575203 0.296446 0.537167 0.33860657E+01 0.27753219E+02 1.245689 1.197918 -1.242850 2.385622 0.999040 2.885032 8.259902 0.470217 1.589242 -0.648794 0.025354 -0.018166 -0.018137 0.036080 -0.012148 0.006751 0.005727 0.030947 0.025887 -0.025702 0.007775 0.017927 1.274548 1.232245 -0.162175 -0.109690 1.206843 0.170947 1.384557 0.002392 39 C 9.945668 6.801737 10.844412 0.609233 24.015294 0.24304830E+03 0.49964250E+04 7.771523 5.547392 -0.011517 2.060957 0.999539 21.989801 61.311365 0.627513 0.474806 -1.018417 0.004532 0.062167 0.000759 0.062337 -0.016212 0.010511 0.002813 0.188880 -0.118507 -0.076446 -0.039800 0.116246 9.995138 4.441146 1.195464 -0.257636 17.651818 0.124353 7.892448 0.000176 40 C 9.800720 5.297693 10.858484 -0.013766 38.805549 0.41674584E+03 0.96141495E+04 9.968597 6.749198 -0.007216 2.006281 0.999270 26.768263 74.182804 0.647742 0.409887 -1.077359 -0.007158 -0.039791 0.002862 0.040531 -0.001414 -0.002789 0.002458 0.022980 -0.005960 -0.011174 -0.001973 0.013147 13.523839 5.250013 1.952941 -0.194018 25.852563 0.101711 9.468939 0.000179 41 C 9.766694 4.600103 9.684298 -0.102141 32.656802 0.40207418E+03 0.92780867E+04 8.908592 6.705014 0.027367 1.983599 0.999696 28.770403 82.179590 0.633037 0.419300 -1.061430 -0.003028 -0.020508 0.014215 0.025136 -0.002191 -0.003965 -0.019576 0.023876 0.055782 -0.029633 0.002694 0.026940 10.684415 4.831370 1.362732 -0.061541 18.522626 1.381675 8.699248 0.000045 42 C 9.627999 3.226577 9.678044 -0.112231 33.885976 0.42150231E+03 0.98473810E+04 9.149271 6.885639 0.178375 2.031520 0.999634 29.001628 83.507462 0.621535 0.421813 -1.059248 0.000326 0.022390 0.019119 0.029444 -0.005656 0.003052 0.017566 0.027203 0.049932 -0.029881 0.006399 0.023482 10.906506 5.211512 1.543900 -0.312960 17.898447 -0.096593 9.609561 0.000024 43 C 9.520190 2.524222 10.833468 -0.029528 36.559575 0.43156467E+03 0.10054279E+05 9.532444 6.875284 0.080348 2.028914 0.999453 27.116358 75.785865 0.640080 0.410740 -1.075630 0.010121 0.044843 0.003008 0.046069 -0.006358 0.005147 0.001547 0.007210 0.000750 -0.009218 0.000293 0.008925 11.905701 5.402231 1.865126 -0.285180 20.697393 0.023874 9.617479 0.000013 44 C 9.544876 3.221990 12.017035 -0.130653 34.409947 0.42735404E+03 0.10035256E+05 9.238304 6.930168 0.002662 1.963557 0.999638 29.826513 86.571831 0.618920 0.421435 -1.057723 0.002697 0.018594 -0.019059 0.026762 -0.007568 -0.002936 -0.018404 0.006679 0.096456 -0.029279 -0.008772 0.038051 10.957950 5.173570 1.720684 -0.319240 18.164472 0.442277 9.535808 0.000044 45 C 9.697420 4.584548 12.020162 -0.112868 33.759614 0.40903693E+03 0.94943171E+04 9.119430 6.773138 -0.038595 1.956065 0.999616 29.305274 84.386984 0.627417 0.420580 -1.058950 -0.006235 -0.015874 -0.021104 0.027134 -0.003440 -0.001715 0.017345 0.012646 0.077766 -0.025562 -0.006442 0.032003 10.922686 4.893628 1.685560 -0.273470 18.879536 -0.942104 8.994893 -0.000018 46 C 9.371528 1.028399 10.820960 0.595110 22.787024 0.24830099E+03 0.51388987E+04 7.454272 5.606972 -0.008690 2.055141 0.999601 22.375890 62.883006 0.623311 0.474799 -1.017007 0.006135 -0.068084 0.002896 0.068421 -0.016049 -0.002598 -0.002543 0.171230 -0.096170 -0.071274 -0.031901 0.103175 8.922235 4.617014 0.925247 -0.000364 13.831833 -0.129975 8.317860 0.000146 47 C 7.551102 9.446208 10.797508 0.592064 23.402116 0.25398940E+03 0.52902796E+04 7.620405 5.686306 -0.044983 2.042204 0.999524 22.574006 63.792101 0.615980 0.477393 -1.014893 0.068236 -0.018149 0.005936 0.070857 0.001166 0.001140 -0.012016 -0.178288 -0.094713 -0.073402 -0.032583 0.105985 9.217228 14.624584 -0.126454 0.120675 4.488512 0.452746 8.538588 0.000129 48 C 6.044197 9.407373 10.763111 -0.028136 36.799764 0.44639869E+03 0.10500234E+05 9.642139 7.029302 -0.017394 1.999672 0.999269 27.436351 77.340632 0.627332 0.415081 -1.071568 -0.049873 -0.013195 -0.006438 0.051989 -0.010860 0.001768 0.008649 -0.014946 -0.002266 -0.015235 -0.001218 0.016453 12.087701 20.871959 0.359750 0.602735 5.209255 -0.390308 10.181888 -0.000084 49 C 5.325343 9.249690 11.935733 -0.116426 32.787558 0.43137138E+03 0.10164570E+05 9.013595 7.017190 -0.074206 1.944942 0.999510 29.758779 86.837937 0.607242 0.428062 -1.052439 -0.016720 -0.005042 -0.015952 0.023653 -0.007653 0.014192 -0.003944 -0.024903 0.092881 -0.032658 -0.002367 0.035025 10.423763 16.954221 0.884716 -0.381316 5.060477 -0.443387 9.256592 -0.000089 50 C 3.945594 9.202039 11.896646 -0.117462 33.662328 0.43360500E+03 0.10217915E+05 9.141734 7.010835 -0.035281 1.954582 0.999633 29.748699 86.465911 0.611451 0.425086 -1.055564 0.020300 -0.003380 -0.015696 0.025882 0.001127 -0.015977 -0.005462 -0.012796 0.074989 -0.024118 -0.006906 0.031024 10.657793 17.801701 0.733306 0.666299 4.911982 -0.599780 9.259695 -0.000000 51 C 3.261443 9.331855 10.692753 -0.018193 38.468870 0.43426960E+03 0.10124347E+05 9.891976 6.894685 0.011404 2.009623 0.999386 27.042197 75.391505 0.640026 0.410488 -1.076726 0.046325 -0.002179 -0.002743 0.046458 0.001340 0.000264 0.003352 -0.017893 0.002596 -0.009479 -0.000391 0.009870 12.966512 23.807506 0.869925 -0.595876 5.169560 -0.565937 9.922468 0.000019 52 C 3.998849 9.476448 9.520131 -0.107247 33.483460 0.43202975E+03 0.10191640E+05 9.174623 7.035516 -0.064858 1.954400 0.999524 29.528733 86.427936 0.604319 0.429645 -1.050676 0.016427 -0.008169 0.018678 0.026181 -0.001322 0.014818 -0.002331 -0.040059 0.031881 -0.030665 0.012622 0.018043 10.894891 17.687140 0.897017 -1.138277 5.069053 -0.328431 9.928481 0.000014 53 C 5.359632 9.525130 9.556091 -0.111629 33.701267 0.44420952E+03 0.10575888E+05 9.285416 7.190201 -0.215876 1.906535 0.998798 29.960369 88.747673 0.589456 0.436441 -1.044203 -0.016771 -0.009664 0.021159 0.028677 -0.005743 -0.015756 0.001217 -0.051387 0.025516 -0.036014 0.013069 0.022944 10.938854 17.197186 0.524079 1.164884 5.207616 -0.300554 10.411761 -0.000005 54 C 12.671951 9.299803 10.670864 0.604664 23.989122 0.24372882E+03 0.50150867E+04 7.720559 5.539260 -0.019547 2.054249 0.999649 22.111674 61.726880 0.630531 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0.31766628E+03 0.69375001E+04 7.682370 6.059236 0.247823 2.109583 0.999642 25.399204 71.467964 0.647110 0.433407 -1.048661 0.051322 0.004122 -0.000882 0.051495 -0.006030 -0.013293 -0.006321 -0.030621 -0.110712 -0.041723 0.006605 0.035118 8.664594 9.353088 0.101681 0.965806 4.202324 0.027748 12.438370 -0.000008 58 C 11.129082 9.253401 6.511963 0.117398 24.926836 0.31923213E+03 0.69709382E+04 7.518502 6.042828 0.250316 2.104677 0.999808 25.510623 71.464537 0.653908 0.428948 -1.052783 -0.050111 0.008495 0.011316 0.052070 0.008425 0.007332 -0.014161 -0.009419 -0.094966 -0.037025 0.010093 0.026931 8.341808 9.456383 -0.031447 0.408200 4.190304 -0.022481 11.378736 -0.000031 59 C 11.105119 9.187982 5.137650 -0.243957 34.014421 0.47523566E+03 0.11439940E+05 9.153056 7.318835 0.017419 1.971002 0.998915 30.699473 89.706096 0.601984 0.422675 -1.058789 0.009327 0.018513 0.005509 0.021450 0.006868 -0.018683 0.000015 0.047888 -0.020795 -0.022244 -0.014067 0.036311 10.311176 12.181466 -0.470470 2.266363 5.074248 -0.005513 13.677814 -0.000050 60 C 11.294306 8.820177 14.875107 0.129412 26.636865 0.29343721E+03 0.62657726E+04 7.799104 5.723940 0.214084 2.092714 0.999794 25.096170 69.219507 0.685079 0.418703 -1.060574 -0.036391 0.031252 0.005415 0.048273 0.008303 -0.030996 0.001811 -0.024920 -0.095583 -0.050294 0.017901 0.032393 9.261357 7.428836 -2.258665 1.439504 6.297631 1.417692 14.057605 -0.004696 61 C 9.052670 8.716309 0.586311 -0.289060 39.219235 0.49210259E+03 0.11914812E+05 9.959815 7.360813 0.070571 1.970922 0.999828 31.519183 91.490606 0.612699 0.412883 -1.068129 -0.001827 -0.003595 -0.009961 0.010746 -0.052996 0.014265 0.016660 0.004846 0.037264 -0.065424 0.018536 0.046888 11.940566 8.653585 -2.390501 1.995099 7.752436 2.564403 19.415678 0.029059 62 C 8.283310 9.583590 1.333663 0.226733 35.322393 0.32843296E+03 0.72135646E+04 9.539573 6.136207 0.123530 2.063884 0.999231 24.936632 69.761561 0.648662 0.429917 -1.053563 0.028389 -0.002920 0.033473 0.043987 0.014148 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0.035780 0.048759 9.986901 14.197821 0.184648 4.268829 5.537231 -0.070737 10.225652 -0.000003 101 O 8.103858 9.518909 11.923850 -0.569131 36.820016 0.56062348E+03 0.13637945E+05 8.838429 7.361748 0.257287 2.135046 0.995605 27.833744 73.934384 0.694555 0.362512 -1.134640 0.005790 -0.025930 -0.025644 0.036925 0.009996 0.064041 0.003848 -0.083992 0.011412 -0.088668 0.034635 0.054033 10.111368 13.399919 -0.199169 4.309430 6.294373 0.767852 10.639811 0.001285 102 O 8.154601 9.398092 9.701965 -0.548604 37.605799 0.56225072E+03 0.13692153E+05 8.982364 7.387483 0.175983 2.110477 0.996518 27.682930 73.655798 0.690987 0.363994 -1.133093 0.002733 -0.008070 0.020334 0.022047 -0.001437 -0.062223 -0.008691 -0.082194 0.003553 -0.086370 0.036513 0.049857 10.322048 14.112457 -0.674581 -4.658808 5.955992 0.432548 10.897695 0.000168 103 O 9.916094 7.373849 11.959811 -0.573355 36.633373 0.53618547E+03 0.12888825E+05 8.791778 7.143807 0.280599 2.130970 0.998149 27.886366 73.445548 0.713891 0.356924 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0.13617830E+05 8.626970 7.322894 0.456822 2.202097 0.997757 27.400120 72.086597 0.704225 0.358378 -1.140837 0.005271 -0.001327 0.021615 0.022288 -0.002300 0.005465 0.056452 0.083136 -0.005552 -0.081143 0.036804 0.044339 9.692006 6.131978 0.566930 0.360147 12.531469 3.888776 10.412572 0.000013 107 O 2.329648 1.971825 3.874032 -0.568985 39.152249 0.56429048E+03 0.13748342E+05 9.235693 7.380583 0.202579 2.109167 0.997299 27.982950 74.366856 0.694462 0.362001 -1.135139 -0.000083 0.003590 0.030941 0.031149 -0.000028 -0.067995 0.002476 -0.091032 -0.033212 -0.095056 0.043491 0.051565 10.985836 15.713750 0.320001 -5.778203 5.868030 -0.275176 11.375726 0.000245 108 O 2.277319 1.866772 6.092790 -0.553645 35.797470 0.52837764E+03 0.12643956E+05 8.634794 7.097469 0.353027 2.167973 0.997905 27.336991 71.638300 0.715935 0.357515 -1.140440 0.006048 0.008634 -0.024529 0.026699 -0.003739 0.064247 0.001898 -0.070904 -0.001391 -0.084539 0.035780 0.048759 9.986902 14.197823 0.184648 4.268830 5.537232 -0.070737 10.225652 -0.000003 109 O 6.298205 1.687280 3.711116 -0.569130 36.820016 0.56062349E+03 0.13637945E+05 8.838429 7.361748 0.257287 2.135046 0.995605 27.833744 73.934384 0.694555 0.362512 -1.134640 -0.005790 0.025930 0.025644 0.036925 0.009996 0.064041 0.003848 -0.083992 0.011412 -0.088668 0.034635 0.054033 10.111368 13.399919 -0.199169 4.309430 6.294373 0.767852 10.639811 0.001285 110 O 6.247462 1.808097 5.933001 -0.548603 37.605796 0.56225067E+03 0.13692152E+05 8.982363 7.387482 0.175984 2.110478 0.996518 27.682930 73.655794 0.690988 0.363994 -1.133093 -0.002733 0.008070 -0.020334 0.022047 -0.001437 -0.062223 -0.008691 -0.082194 0.003553 -0.086370 0.036513 0.049857 10.322047 14.112455 -0.674581 -4.658808 5.955992 0.432548 10.897693 0.000168 111 O 4.485969 3.832340 3.675155 -0.573355 36.633374 0.53618549E+03 0.12888826E+05 8.791779 7.143807 0.280599 2.130970 0.998149 27.886365 73.445547 0.713891 0.356924 -1.139947 0.001452 -0.002647 0.032253 0.032394 -0.009977 0.010597 0.062990 0.070989 -0.038236 -0.086094 0.041603 0.044491 10.415492 5.629819 0.663696 0.219282 15.728389 4.911553 9.888269 0.001553 112 O 4.318041 3.842705 5.882656 -0.554883 34.672048 0.51538713E+03 0.12265970E+05 8.449268 7.005206 0.319845 2.149522 0.998516 27.482122 72.002213 0.720773 0.357059 -1.139931 -0.001352 -0.001165 -0.024755 0.024820 -0.002234 0.000180 -0.060113 0.096716 -0.049761 -0.089592 0.032821 0.056771 9.763432 5.564709 0.940971 -0.625593 14.517160 -4.401790 9.208428 -0.000039 113 O 5.045122 10.753271 3.698451 -0.578788 37.149088 0.56904957E+03 0.13900339E+05 8.876187 7.416975 0.288806 2.135746 0.997369 28.154399 75.041443 0.691665 0.362522 -1.134166 -0.014278 0.003746 0.027906 0.031570 -0.005867 -0.011378 -0.062489 0.063282 -0.003070 -0.081549 0.031660 0.049888 10.094194 6.212024 0.370458 -0.588654 13.074797 -4.430713 10.995761 0.000783 114 O 5.122736 10.735565 5.921274 -0.550634 36.052737 0.56111895E+03 0.13617829E+05 8.626970 7.322894 0.456822 2.202097 0.997757 27.400120 72.086595 0.704225 0.358378 -1.140837 -0.005271 0.001327 -0.021615 0.022288 -0.002300 0.005465 0.056452 0.083135 -0.005552 -0.081143 0.036804 0.044339 9.692006 6.131977 0.566930 0.360147 12.531468 3.888776 10.412571 0.000013 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.993644 The total net atomic charge of the unit cell is 0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 73011 The rms potential error without charges in kcal/mol is= 8.05088 The rms potential error with partial charges in kcal/mol is= 0.86811 The RRMSE value at monopole order= 0.10783 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.87538 The RRMSE value at monopole order with cloud penetration is= 0.10873 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.66826 The RRMSE value at dipole order= 0.08300 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.65486 The RRMSE value at dipole order with cloud penetration= 0.08134 ****************************************************** 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.