102 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.567000 0.000000 0.000000 }, { -5.783491 10.330550 0.000000 }, { 0.000000 -6.238795 12.786124 }] Zn -0.150249 2.681333 9.669378 0.763343 Zn 0.150262 5.800731 3.276316 0.763331 H 3.700287 3.445938 1.868053 0.116202 H 0.781931 -4.115411 12.380804 0.097042 H 2.154932 -5.358128 11.125206 0.117933 H 1.637892 2.304071 7.002960 0.124357 H 0.729886 5.640951 9.056412 0.133843 H 2.150314 6.274073 7.077120 0.130087 H 3.029404 4.884342 4.877906 0.134617 H 2.986604 3.320127 4.996817 0.128903 H 4.645312 2.220922 6.639834 0.112455 H 6.809498 2.351577 7.464539 0.114445 H -4.588621 6.224330 6.408405 0.119896 H 4.814193 6.093676 5.583700 0.116316 H -2.840848 3.848205 8.267508 0.138295 H -2.924130 5.391823 7.932511 0.139125 H -1.479411 6.267230 5.909747 0.132187 H -0.618830 2.734240 4.063430 0.138525 H -2.053138 2.183722 6.055508 0.139326 H 6.188347 -4.050623 12.734980 0.348596 H 5.869099 2.963406 1.180159 0.337606 H 7.866720 0.326541 8.261115 0.116207 H -0.781928 -0.996013 5.987742 0.097036 H 9.412068 -2.238730 4.732144 0.117924 H -1.637882 5.423468 0.609898 0.124355 H -0.729869 8.760349 2.663350 0.133838 H -2.150297 9.393470 0.684058 0.130092 H -3.029391 1.764945 11.270968 0.134620 H -2.986594 0.200730 11.389879 0.128916 H 6.921698 5.340320 0.246772 0.112444 H 4.757512 5.470974 1.071477 0.114464 H 4.588637 9.343727 0.015343 0.119898 H -4.814178 2.974278 11.976762 0.116322 H 2.840862 6.967602 1.874446 0.138287 H 2.924146 8.511220 1.539449 0.139125 H 1.479427 3.147833 12.302809 0.132185 H 0.618839 -0.385157 10.456492 0.138523 H 2.053147 -0.935675 12.448570 0.139327 H 5.378657 -0.931225 6.341918 0.348592 H 5.697907 -0.155992 7.573221 0.337610 C -1.013260 4.656446 11.277361 0.560502 C 3.870319 -4.765540 12.095673 -0.204736 C 4.393149 2.230890 0.356733 0.362811 C 3.409955 2.946180 1.139244 -0.288262 C 2.062399 2.918768 0.856670 0.008788 C 1.688784 -4.096839 12.584103 -0.165832 C 2.488063 -4.830765 11.814379 -0.109378 C 1.030624 3.648870 1.659639 0.566121 C 1.556924 3.198357 7.240782 0.072011 C 1.054918 5.065752 8.401762 -0.044773 C 1.854198 5.417821 7.290648 -0.118244 C 3.134663 4.140043 5.492919 -0.167431 C 4.515763 4.144542 6.029936 0.104562 C 5.113776 3.022929 6.592526 -0.153245 C 6.410437 3.101735 7.087349 -0.150678 C 7.109085 4.300711 7.018303 0.111321 C 6.511072 5.422947 6.454435 -0.152134 C 5.214411 5.343517 5.960891 -0.142388 C -3.042114 4.497706 7.575778 -0.164897 C -1.482882 5.367993 5.669367 0.042872 C -0.986660 3.353654 4.652871 -0.045143 C -1.811387 3.032771 5.767821 -0.102120 C 1.013278 7.775843 4.884299 0.560528 C 7.696683 -1.646142 5.702611 -0.204777 C 7.173855 -0.888508 6.749795 0.362853 C 8.157051 -0.173218 7.532306 -0.288272 C 9.504607 -0.200629 7.249732 0.008788 C 9.878220 -0.977442 6.191041 -0.165835 C 9.078939 -1.711367 5.421317 -0.109369 C -1.030616 0.529472 8.052701 0.566131 C -1.556912 6.317754 0.847720 0.072033 C -1.054902 8.185149 2.008700 -0.044761 C -1.854182 8.537218 0.897586 -0.118244 C -3.134651 1.020645 11.885981 -0.167465 C 7.051249 1.025144 12.422998 0.104569 C 6.453235 6.142327 0.199464 -0.153238 C 5.156574 6.221133 0.694287 -0.150691 C 4.457929 7.420108 0.625241 0.111309 C 5.055943 8.542344 0.061373 -0.152121 C 6.352604 2.224120 12.353953 -0.142401 C 3.042128 7.617104 1.182716 -0.164895 C 1.482896 2.248596 12.062429 0.042875 C 0.986670 0.234256 11.045933 -0.045156 C 1.811397 -0.086627 12.160883 -0.102107 N 0.847868 3.683143 8.326324 -0.276782 N 2.119081 4.251916 6.572068 0.084261 N -0.806214 4.787777 4.576154 -0.267332 N -2.195410 4.279034 6.359818 0.048325 N 5.611154 2.488044 0.511445 -0.672827 N -0.847854 6.802541 1.933262 -0.276769 N -2.119068 7.371314 0.179006 0.084301 N 0.806226 1.668380 10.969216 -0.267316 N 2.195423 7.398432 -0.033244 0.048306 N 5.955851 -0.631354 6.904507 -0.672839 O 6.011370 -5.472816 11.457646 -0.597985 O -1.516426 3.820033 10.510194 -0.537824 O 1.534946 4.471403 2.438314 -0.565936 O -0.240590 3.561639 1.542007 -0.616763 O 5.555630 -2.353418 5.064584 -0.597993 O 1.516441 6.939430 4.117132 -0.537809 O -1.534936 1.352006 8.831376 -0.565933 O 0.240597 0.442242 7.935069 -0.616757 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 -0.150249 2.681333 9.669378 0.763343 106.874437 0.21109533E+04 0.69350393E+05 18.449080 15.016475 0.296832 1.933808 0.997678 49.080774 136.920533 0.465422 0.400579 -1.141499 -0.079374 -0.005241 -0.004597 0.079680 0.000511 0.011222 0.065446 -0.024942 -0.103909 -0.076426 0.005289 0.071136 22.669907 16.613259 -0.159630 -0.336263 21.484344 -4.861816 29.912119 -0.000026 2 Zn 0.150262 5.800731 3.276316 0.763331 106.875013 0.21109704E+04 0.69351105E+05 18.449143 15.016537 0.296825 1.933805 0.997678 49.080969 136.921277 0.465421 0.400580 -1.141499 0.079377 -0.005238 -0.004597 0.079682 -0.000519 -0.011222 0.065442 -0.024937 -0.103901 -0.076420 0.005288 0.071133 22.669967 16.613284 0.159595 0.336104 21.484412 -4.861813 29.912205 -0.000006 3 H 3.700287 3.445938 1.868053 0.116202 1.069438 0.78953631E+01 0.77272752E+02 1.720247 1.635815 -1.087637 2.353934 0.997547 3.571067 9.989088 0.492407 1.270946 -0.709995 0.006766 0.017089 0.027009 0.032670 0.001248 0.006593 0.009290 0.017638 0.008545 -0.015240 0.001218 0.014022 1.761247 1.573134 0.063480 0.079366 1.732726 0.389169 1.977881 0.000007 4 H 0.781931 -4.115411 12.380804 0.097042 1.309577 0.10048153E+02 0.10299554E+03 1.872821 1.774201 -1.137613 2.318493 0.996790 3.588676 9.812361 0.508655 1.174764 -0.734345 -0.032324 -0.003963 -0.010969 0.034364 0.004612 0.012369 0.013464 0.008542 0.002230 -0.016872 -0.004240 0.021112 1.893220 2.424752 -0.058471 0.115230 1.667772 0.125466 1.587138 0.000003 5 H 2.154932 -5.358128 11.125206 0.117933 1.055585 0.73709322E+01 0.70671604E+02 1.694548 1.573267 -0.891004 2.459876 0.998926 3.359476 9.198861 0.507306 1.259255 -0.714049 -0.018187 -0.018873 -0.028026 0.038372 0.003886 0.008982 0.010378 0.019961 0.001638 -0.016633 -0.001473 0.018106 1.762278 1.502571 0.122472 0.136231 1.807348 0.466873 1.976916 0.000002 6 H 1.637892 2.304071 7.002960 0.124357 1.169307 0.88100733E+01 0.88345458E+02 1.812282 1.723375 -1.133196 2.350255 0.997141 3.496727 9.800549 0.483159 1.264186 -0.713158 0.004780 -0.055905 -0.010590 0.057100 -0.007288 -0.014039 0.006875 -0.025561 0.001113 -0.022036 0.001182 0.020854 1.822128 1.582988 0.063148 -0.081163 2.380867 0.131054 1.502530 -0.000001 7 H 0.729886 5.640951 9.056412 0.133843 1.093328 0.78743160E+01 0.76772828E+02 1.739885 1.635307 -1.035292 2.404710 0.998220 3.326345 9.191599 0.493281 1.273553 -0.711873 -0.013637 0.035417 0.033681 0.050742 0.003043 -0.011603 0.009099 -0.028931 -0.030419 -0.023159 0.001055 0.022105 1.772984 1.539904 -0.169567 -0.372323 1.703171 0.364712 2.075877 -0.000000 8 H 2.150314 6.274073 7.077120 0.130087 1.086266 0.78021587E+01 0.76885557E+02 1.805493 1.679909 -1.154194 2.337099 0.996690 3.649664 10.577919 0.458235 1.356401 -0.691711 0.010326 0.041328 -0.002779 0.042689 0.003870 -0.014687 0.011848 -0.018516 0.010960 -0.023279 0.003872 0.019407 1.870799 1.556909 0.311724 -0.130640 2.506719 -0.342344 1.548770 0.000001 9 H 3.029404 4.884342 4.877906 0.134617 1.033895 0.76452048E+01 0.75334421E+02 1.792663 1.690717 -1.274413 2.287142 0.993618 3.720984 10.962654 0.443320 1.402117 -0.682567 0.000914 0.025496 -0.022996 0.034346 0.000836 -0.006565 -0.005552 -0.001807 0.012530 -0.007797 -0.002652 0.010450 1.864910 1.633138 -0.131893 0.160373 1.947907 -0.452830 2.013685 -0.000003 10 H 2.986604 3.320127 4.996817 0.128903 1.124950 0.87139280E+01 0.86759357E+02 1.763672 1.707107 -0.728431 2.541114 0.999448 3.316402 9.129828 0.490529 1.254120 -0.717736 0.000012 -0.028543 -0.019667 0.034662 0.003267 -0.005077 0.007433 -0.011480 -0.003793 -0.011501 0.000589 0.010912 1.785652 1.588568 0.087085 0.092854 1.907375 0.349239 1.861014 0.000003 11 H 4.645312 2.220922 6.639834 0.112455 1.024027 0.74583691E+01 0.71092711E+02 1.596509 1.534577 -0.920030 2.438756 0.998614 3.299825 8.753854 0.542700 1.184036 -0.731538 -0.018279 -0.030834 0.002527 0.035934 0.009287 0.009408 -0.006911 -0.002165 -0.036355 -0.020159 0.004692 0.015467 1.603335 1.631567 0.235905 0.021501 1.916518 -0.063974 1.261920 -0.000007 12 H 6.809498 2.351577 7.464539 0.114445 1.022771 0.72098569E+01 0.69372142E+02 1.708279 1.592400 -1.019991 2.395512 0.997240 3.560067 10.058698 0.482657 1.318892 -0.699470 0.015255 -0.028391 0.012911 0.034720 0.003694 0.008060 -0.007772 0.000021 -0.027870 -0.016481 0.008085 0.008396 1.764506 1.695443 -0.374337 0.216585 2.130694 -0.314246 1.467382 0.000004 13 H -4.588621 6.224330 6.408405 0.119896 1.056969 0.77556010E+01 0.74640504E+02 1.642491 1.576029 -0.787527 2.509172 0.999667 3.226730 8.597015 0.529911 1.201004 -0.729049 0.014868 0.034712 -0.003660 0.037939 0.005097 0.008642 -0.007749 -0.006943 -0.039378 -0.019686 0.006475 0.013210 1.650180 1.733542 0.292452 0.032476 1.909447 -0.058656 1.307553 0.000001 14 H 4.814193 6.093676 5.583700 0.116316 0.998492 0.70029097E+01 0.66542192E+02 1.650305 1.546480 -0.872117 2.464357 0.999059 3.417603 9.432889 0.503322 1.280683 -0.708335 -0.011787 0.031925 -0.013997 0.036798 0.004978 0.007824 -0.009189 -0.003777 -0.033079 -0.018594 0.006869 0.011724 1.700151 1.688491 -0.366964 0.212011 1.986191 -0.294780 1.425772 -0.000000 15 H -2.840848 3.848205 8.267508 0.138295 0.990678 0.71946190E+01 0.69795844E+02 1.739561 1.638544 -1.214881 2.316440 0.994703 3.640777 10.627940 0.451174 1.399394 -0.683193 0.001739 -0.023961 0.025112 0.034753 -0.001297 -0.005658 -0.005259 -0.005187 0.003976 -0.008730 0.000867 0.007863 1.810411 1.567210 -0.145304 0.238804 1.740282 -0.417493 2.123740 -0.000002 16 H -2.924130 5.391823 7.932511 0.139125 1.073934 0.82505894E+01 0.81002042E+02 1.710237 1.662983 -0.684822 2.571157 0.999878 3.211903 8.769855 0.496333 1.256962 -0.717593 0.000438 0.030688 0.016504 0.034847 0.002813 -0.004906 0.005639 -0.012755 -0.003917 -0.010641 0.000760 0.009881 1.723121 1.538687 0.082547 0.067870 1.950296 0.268024 1.680382 0.000008 17 H -1.479411 6.267230 5.909747 0.132187 1.117798 0.84055687E+01 0.83581230E+02 1.769886 1.689990 -1.294682 2.270087 0.995966 3.569639 10.071296 0.483428 1.274184 -0.709399 0.000980 0.054402 0.014780 0.056383 -0.007193 -0.013193 0.011408 -0.017845 0.003269 -0.018408 -0.004297 0.022705 1.784452 1.554434 0.189462 -0.061479 2.322363 0.100557 1.476558 -0.000000 18 H -0.618830 2.734240 4.063430 0.138525 1.110504 0.81805882E+01 0.80682683E+02 1.778575 1.683769 -0.962863 2.445692 0.998626 3.329097 9.312237 0.477858 1.299606 -0.706880 0.018632 -0.037919 -0.031495 0.052697 -0.002082 -0.013799 0.004588 -0.030550 -0.028131 -0.023859 0.002542 0.021317 1.803386 1.615087 -0.193003 -0.357744 1.800877 0.354143 1.994193 0.000002 19 H -2.053138 2.183722 6.055508 0.139326 1.013542 0.71562816E+01 0.69404273E+02 1.760227 1.635701 -1.287196 2.284136 0.995084 3.657630 10.712392 0.450460 1.402011 -0.682156 -0.004868 -0.042171 0.008808 0.043355 -0.002827 -0.014610 0.008134 -0.015140 -0.000128 -0.019188 0.001300 0.017887 1.829972 1.507615 0.289853 -0.131975 2.422712 -0.396729 1.559588 -0.000003 20 H 6.188347 -4.050623 12.734980 0.348596 0.531626 0.31435957E+01 0.24516098E+02 1.103192 1.051201 -1.135768 2.466188 0.999991 2.282733 5.758375 0.595807 1.318183 -0.701352 0.014212 -0.002003 -0.011126 0.018160 0.006755 0.001206 0.005941 0.038623 -0.022430 -0.019422 -0.004928 0.024351 1.122266 1.168824 -0.106635 -0.192861 1.069674 0.190553 1.128301 -0.000000 21 H 5.869099 2.963406 1.180159 0.337606 0.552452 0.32710981E+01 0.25695142E+02 1.132616 1.075991 -1.053657 2.522696 0.999928 2.196204 5.510825 0.587480 1.327258 -0.702062 0.005550 0.014538 0.019965 0.025313 0.005375 -0.001454 0.017847 0.026703 0.006159 -0.026536 0.011594 0.014942 1.151868 1.064835 0.114159 0.136729 1.170456 0.236496 1.220313 0.000006 22 H 7.866720 0.326541 8.261115 0.116207 1.069411 0.78950840E+01 0.77269059E+02 1.720192 1.635765 -1.087626 2.353941 0.997547 3.570981 9.988668 0.492426 1.270915 -0.710002 -0.006765 0.017088 0.027009 0.032669 -0.001248 -0.006593 0.009289 0.017636 0.008544 -0.015238 0.001217 0.014021 1.761188 1.573086 -0.063477 -0.079362 1.732670 0.389147 1.977809 0.000002 23 H -0.781928 -0.996013 5.987742 0.097036 1.309605 0.10048429E+02 0.10299926E+03 1.872863 1.774238 -1.137624 2.318486 0.996790 3.588719 9.812580 0.508643 1.174781 -0.734341 0.032323 -0.003964 -0.010967 0.034363 -0.004612 -0.012368 0.013464 0.008542 0.002228 -0.016872 -0.004239 0.021111 1.893264 2.424816 0.058473 -0.115234 1.667807 0.125471 1.587170 0.000004 24 H 9.412068 -2.238730 4.732144 0.117924 1.055585 0.73708976E+01 0.70670912E+02 1.694521 1.573242 -0.891021 2.459866 0.998926 3.359443 9.198629 0.507322 1.259222 -0.714056 0.018187 -0.018874 -0.028026 0.038372 -0.003886 -0.008983 0.010377 0.019959 0.001638 -0.016632 -0.001474 0.018105 1.762249 1.502545 -0.122471 -0.136230 1.807318 0.466864 1.976882 0.000007 25 H -1.637882 5.423468 0.609898 0.124355 1.169326 0.88102189E+01 0.88347070E+02 1.812284 1.723374 -1.133233 2.350239 0.997140 3.496724 9.800472 0.483167 1.264165 -0.713163 -0.004782 -0.055906 -0.010591 0.057101 0.007288 0.014040 0.006876 -0.025563 0.001112 -0.022037 0.001182 0.020855 1.822131 1.582988 -0.063146 0.081163 2.380875 0.131057 1.502530 0.000007 26 H -0.729869 8.760349 2.663350 0.133838 1.093367 0.78746777E+01 0.76777583E+02 1.739963 1.635373 -1.035314 2.404703 0.998220 3.326411 9.191991 0.493256 1.273598 -0.711864 0.013637 0.035417 0.033681 0.050742 -0.003039 0.011605 0.009097 -0.028927 -0.030419 -0.023158 0.001056 0.022102 1.773066 1.539967 0.169582 0.372354 1.703249 0.364742 2.075983 0.000007 27 H -2.150297 9.393470 0.684058 0.130092 1.086256 0.78021081E+01 0.76885203E+02 1.805508 1.679925 -1.154194 2.337100 0.996690 3.649679 10.578093 0.458222 1.356435 -0.691705 -0.010326 0.041328 -0.002779 0.042689 -0.003870 0.014688 0.011847 -0.018514 0.010958 -0.023279 0.003873 0.019406 1.870815 1.556923 -0.311724 0.130642 2.506737 -0.342348 1.548785 -0.000002 28 H -3.029391 1.764945 11.270968 0.134620 1.033921 0.76454699E+01 0.75337852E+02 1.792704 1.690756 -1.274496 2.287104 0.993616 3.721074 10.963057 0.443311 1.402131 -0.682564 -0.000913 0.025495 -0.022995 0.034345 -0.000838 0.006566 -0.005551 -0.001805 0.012529 -0.007797 -0.002653 0.010450 1.864954 1.633180 0.131900 -0.160382 1.947946 -0.452842 2.013738 -0.000010 29 H -2.986594 0.200730 11.389879 0.128916 1.124866 0.87130713E+01 0.86748302E+02 1.763548 1.706995 -0.728406 2.541127 0.999449 3.316255 9.129155 0.490560 1.254078 -0.717745 -0.000013 -0.028543 -0.019667 0.034663 -0.003267 0.005077 0.007435 -0.011484 -0.003795 -0.011502 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0.014942 1.151884 1.064849 -0.114162 -0.136732 1.170473 0.236503 1.220332 0.000000 41 C -1.013260 4.656446 11.277361 0.560502 23.647581 0.26957240E+03 0.56914970E+04 7.611576 5.812348 0.060261 2.059431 0.999816 23.275558 65.935293 0.617300 0.469958 -1.020238 0.026794 -0.038933 -0.039290 0.061460 0.008028 0.012589 -0.057033 -0.037544 0.081982 -0.052186 -0.022339 0.074525 9.029762 8.935648 -1.702375 -1.706499 9.344110 4.466647 8.809529 0.000076 42 C 3.870319 -4.765540 12.095673 -0.204736 43.795340 0.54187887E+03 0.13364963E+05 10.698204 7.701002 -0.025655 1.966307 0.999063 30.111320 86.620070 0.605086 0.410415 -1.075728 -0.044735 0.023674 -0.005821 0.050946 0.002000 -0.013073 0.005913 0.070490 -0.104632 -0.038601 -0.016010 0.054611 13.243498 13.959827 -3.583176 -2.374474 13.642905 7.109370 12.127762 0.000000 43 C 4.393149 2.230890 0.356733 0.362811 26.895434 0.30329896E+03 0.65395475E+04 8.009870 5.984892 -0.083559 2.006611 0.998555 23.782518 66.227779 0.641440 0.442867 -1.044290 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0.10010287E+05 9.520399 6.943200 -0.025662 1.948605 0.999717 30.566342 90.031086 0.611680 0.425249 -1.051056 0.036709 0.000264 0.008540 0.037690 0.016918 0.027201 -0.011657 0.035407 -0.044618 -0.040033 -0.000944 0.040977 11.387634 10.818692 -3.141960 -2.215950 12.188235 6.418750 11.155975 0.000000 47 C 2.488063 -4.830765 11.814379 -0.109378 34.351291 0.42422367E+03 0.99426153E+04 9.190021 6.884012 0.061034 1.980955 0.999678 29.692468 86.076222 0.623851 0.418909 -1.059403 0.018704 0.009521 0.011206 0.023792 0.014833 0.021717 0.006879 0.009683 0.015760 -0.021960 -0.009548 0.031508 10.770273 11.908433 -3.022300 -2.029919 10.574213 4.943487 9.828172 0.000006 48 C 1.030624 3.648870 1.659639 0.566121 24.806530 0.26814589E+03 0.56603349E+04 7.926905 5.832881 -0.094192 2.013769 0.999592 23.198794 65.957365 0.609830 0.475802 -1.015929 -0.030924 0.029687 0.042515 0.060375 0.001025 0.007112 -0.068321 -0.068324 0.109240 -0.054952 -0.040466 0.095418 9.699117 11.230463 -2.779515 -3.071689 8.839786 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2.006626 0.998555 23.781795 66.225154 0.641449 0.442867 -1.044290 -0.083903 0.021301 0.008041 0.086938 0.009611 -0.009879 0.012791 0.066728 -0.021532 -0.037765 -0.001992 0.039757 9.230703 11.605536 0.595122 0.729886 8.377179 3.785323 7.709394 -0.000008 66 C 8.157051 -0.173218 7.532306 -0.288272 39.120124 0.52946527E+03 0.13086339E+05 9.997683 7.681397 -0.040802 1.931518 0.999700 32.274978 95.371927 0.592995 0.417902 -1.062450 0.019735 0.001003 -0.005073 0.020401 -0.028699 -0.032057 0.023221 0.018594 0.035825 -0.036139 -0.021986 0.058124 11.585773 14.895084 3.550749 2.573997 10.023058 4.254087 9.839178 0.000012 67 C 9.504607 -0.200629 7.249732 0.008788 38.942663 0.43036347E+03 0.10053519E+05 10.016647 6.919898 -0.122904 1.961748 0.999430 27.406057 77.558164 0.628388 0.417249 -1.067765 -0.035641 -0.015373 -0.018357 0.042937 -0.011788 -0.005757 0.000863 -0.033536 0.012374 -0.023553 0.004654 0.018899 12.815710 13.781307 4.544376 3.693714 12.506836 6.837605 12.158985 -0.000000 68 C 9.878220 -0.977442 6.191041 -0.165835 35.750717 0.42511372E+03 0.10010207E+05 9.520334 6.943167 -0.025670 1.948603 0.999717 30.566229 90.030514 0.611683 0.425247 -1.051057 -0.036708 0.000260 0.008543 0.037690 -0.016927 -0.027199 -0.011660 0.035405 -0.044625 -0.040039 -0.000939 0.040978 11.387535 10.818690 3.141937 2.215927 12.188085 6.418639 11.155831 0.000018 69 C 9.078939 -1.711367 5.421317 -0.109369 34.350034 0.42420569E+03 0.99420678E+04 9.189730 6.883818 0.061071 1.980972 0.999678 29.691847 86.073289 0.623867 0.418903 -1.059409 -0.018702 0.009518 0.011210 0.023791 -0.014840 -0.021717 0.006872 0.009671 0.015764 -0.021971 -0.009536 0.031507 10.769899 11.908077 3.022173 2.029833 10.573809 4.943261 9.827811 -0.000007 70 C -1.030616 0.529472 8.052701 0.566131 24.806191 0.26814226E+03 0.56602356E+04 7.926811 5.832827 -0.094138 2.013789 0.999592 23.198626 65.956615 0.609835 0.475800 -1.015931 0.030923 0.029690 0.042513 0.060374 -0.001029 -0.007116 -0.068321 -0.068325 0.109232 -0.054956 -0.040461 0.095417 9.698979 11.230318 2.779445 3.071618 8.839659 4.171071 9.026959 0.000014 71 C -1.556912 6.317754 0.847720 0.072033 25.850717 0.35697634E+03 0.80139548E+04 7.690515 6.384163 0.285662 2.099322 0.999490 26.779055 76.000344 0.637234 0.428154 -1.053539 0.019129 0.029612 0.032015 0.047621 0.004991 0.011155 0.010171 -0.027305 -0.036658 -0.021886 -0.002910 0.024797 8.434584 7.535836 -1.521522 3.338320 9.515029 -0.669011 8.252887 -0.000033 72 C -1.054902 8.185149 2.008700 -0.044761 29.361278 0.42240059E+03 0.98852266E+04 8.315292 6.889253 0.159265 2.020847 0.999757 29.160811 84.360611 0.621145 0.421358 -1.058290 0.018509 -0.059551 0.019525 0.065346 -0.008974 0.021075 0.019534 -0.087720 -0.068024 -0.052712 -0.007284 0.059996 9.074369 7.357532 -0.639089 4.102017 9.060436 0.086273 10.805139 -0.000032 73 C -1.854182 8.537218 0.897586 -0.118244 31.181802 0.45621149E+03 0.10884255E+05 8.738513 7.214264 0.126560 2.016678 0.998259 29.747772 86.898501 0.600101 0.427808 -1.054253 -0.013297 -0.031539 -0.037994 0.051138 0.000054 0.041871 0.026118 -0.098969 -0.002852 -0.074680 0.010848 0.063833 9.636191 7.805875 -1.687127 3.565530 11.782159 -1.712275 9.320541 0.000011 74 C -3.134651 1.020645 11.885981 -0.167465 29.733942 0.40029094E+03 0.92796072E+04 8.522272 6.724484 -0.290512 1.916331 0.996174 28.831795 84.101762 0.623704 0.423617 -1.052677 0.016176 0.007803 0.070551 0.072801 -0.001249 0.049014 0.010173 -0.015508 0.021325 -0.052953 0.004061 0.048892 10.026505 14.259667 0.472599 0.453134 6.290243 -0.254681 9.529605 0.000063 75 C 7.051249 1.025144 12.422998 0.104569 32.060493 0.39921751E+03 0.91405097E+04 8.844948 6.694691 -0.000355 2.014278 0.999325 25.972898 72.459203 0.635422 0.421001 -1.066766 0.029756 0.000768 -0.006260 0.030417 -0.004404 -0.036380 0.002108 0.070593 -0.037804 -0.030871 -0.029258 0.060129 10.412073 16.636360 0.749244 -2.984646 8.885679 -1.447614 5.714178 -0.000030 76 C 6.453235 6.142327 0.199464 -0.153238 33.328346 0.44254152E+03 0.10449574E+05 8.972140 7.017444 0.061724 1.984130 0.999599 29.824067 85.903404 0.621622 0.417287 -1.063735 -0.033312 0.004024 0.016400 0.037348 -0.025321 -0.001458 0.001772 -0.005742 -0.061909 -0.020731 -0.015163 0.035894 10.093113 14.780053 1.565724 -3.112479 9.645502 -1.615408 5.853785 0.000004 77 C 5.156574 6.221133 0.694287 -0.150691 33.619712 0.45046274E+03 0.10710409E+05 9.094762 7.134608 0.061002 1.990823 0.999034 29.920072 87.181314 0.607920 0.423753 -1.057031 0.028943 -0.001604 -0.020829 0.035695 0.021280 -0.010679 -0.015928 0.000882 -0.022542 -0.020461 -0.013203 0.033664 10.169784 14.485403 -0.448004 -2.644495 10.208672 -1.365694 5.815279 0.000041 78 C 4.457929 7.420108 0.625241 0.111309 32.081984 0.41143839E+03 0.94872476E+04 8.857961 6.809379 -0.023459 2.005339 0.999206 26.092268 72.940971 0.628535 0.422612 -1.066237 -0.030815 -0.005290 0.002776 0.031389 0.001070 -0.034395 0.004349 0.070562 -0.056288 -0.035802 -0.023939 0.059740 10.325591 16.274552 -0.536293 -2.694499 8.998669 -1.171620 5.703552 0.000034 79 C 5.055943 8.542344 0.061373 -0.152121 32.805437 0.43435804E+03 0.10212675E+05 8.892930 6.954025 0.078900 1.993513 0.999620 29.619802 85.244495 0.623963 0.417499 -1.063175 0.034676 0.006114 -0.018079 0.039581 -0.018189 -0.000086 -0.001468 -0.030718 -0.059863 -0.020063 -0.013751 0.033815 10.022710 15.220108 1.087805 -3.168455 9.001877 -1.445935 5.846145 -0.000016 80 C 6.352604 2.224120 12.353953 -0.142401 33.056180 0.44034175E+03 0.10395838E+05 8.978908 7.037066 0.150905 2.021674 0.999585 29.497325 85.253299 0.615194 0.421720 -1.059790 -0.032511 0.009454 0.019579 0.039111 0.011771 -0.008743 -0.016050 -0.015364 -0.034368 -0.019878 -0.008328 0.028206 10.095766 15.124802 -0.404238 -2.744024 9.414809 -1.255876 5.747687 0.000001 81 C 3.042128 7.617104 1.182716 -0.164895 29.230860 0.41051099E+03 0.95545616E+04 8.398707 6.796770 -0.197905 1.946746 0.996089 28.733342 83.349392 0.623603 0.421999 -1.056126 -0.013892 -0.009904 -0.062356 0.064648 0.001681 0.050166 0.016712 -0.010851 0.026387 -0.053220 -0.000992 0.054213 9.667927 12.605919 0.148849 -0.189641 6.235095 -0.006846 10.162768 0.000006 82 C 1.482896 2.248596 12.062429 0.042875 28.426220 0.42152366E+03 0.98420625E+04 8.193146 6.938852 0.251317 2.066907 0.999526 28.169157 80.926778 0.612431 0.428336 -1.055829 -0.013799 -0.030453 -0.024882 0.041676 0.002520 0.021356 0.009552 -0.027805 -0.019703 -0.030498 0.006212 0.024287 8.960992 8.080602 -2.072204 3.369523 10.166452 -0.755753 8.635921 0.000041 83 C 0.986670 0.234256 11.045933 -0.045156 30.878263 0.44971260E+03 0.10691582E+05 8.632929 7.134333 0.087345 1.995306 0.999645 29.604213 86.348307 0.607010 0.424427 -1.056269 -0.015516 0.067503 -0.028165 0.074771 0.007636 0.029558 0.001092 -0.115782 -0.056730 -0.066974 -0.000989 0.067963 9.454595 7.862799 -0.726792 4.197584 9.845770 -0.347495 10.655216 0.000026 84 C 1.811397 -0.086627 12.160883 -0.102107 32.060612 0.47494520E+03 0.11439707E+05 8.914339 7.373493 0.077869 1.999895 0.997781 29.915569 87.654042 0.592380 0.429274 -1.053912 0.016431 0.028097 0.038404 0.050342 0.021615 0.048914 0.017971 -0.089459 -0.026903 -0.076357 0.008666 0.067691 9.839793 8.095373 -1.598005 3.610574 12.003765 -2.076145 9.420242 -0.000020 85 N 0.847868 3.683143 8.326324 -0.276782 39.429897 0.59223415E+03 0.14803832E+05 9.750183 7.880408 -0.215603 1.936015 0.997948 29.484163 82.959464 0.623146 0.393220 -1.096938 0.065195 0.087053 -0.072281 0.130588 -0.021251 -0.023309 0.052880 -0.078739 -0.028076 -0.050620 -0.033724 0.084344 11.410188 9.526582 2.590334 -5.542842 11.097275 -2.834544 13.606707 -0.000018 86 N 2.119081 4.251916 6.572068 0.084261 27.568889 0.34913971E+03 0.76066470E+04 7.632282 5.968214 0.158560 2.144689 0.998936 22.830185 58.936915 0.734838 0.382579 -1.110386 0.042590 0.020425 -0.006361 0.047661 0.005167 -0.098106 0.011190 -0.060873 0.031466 -0.114250 0.025568 0.088682 8.987098 10.256862 0.714568 -5.435776 7.121552 -0.480744 9.582881 0.000004 87 N -0.806214 4.787777 4.576154 -0.267332 40.021273 0.61033736E+03 0.15359097E+05 9.834775 7.989964 -0.291642 1.911851 0.997809 29.565845 83.246925 0.620525 0.392239 -1.098518 -0.063072 -0.083002 0.069474 0.125276 -0.013999 -0.023218 0.050859 -0.092753 -0.043061 -0.056252 -0.028916 0.085167 11.462794 9.115603 2.494914 -5.165897 11.785283 -3.191640 13.487497 0.000013 88 N -2.195410 4.279034 6.359818 0.048325 29.931121 0.39814991E+03 0.89482049E+04 8.061209 6.383465 0.104467 2.113014 0.998762 23.682722 61.738103 0.710099 0.383794 -1.111466 -0.016198 -0.026283 0.030830 0.043631 0.006810 -0.119220 0.013290 -0.092668 0.035808 -0.144639 0.040697 0.103942 9.407295 10.809192 0.446991 -5.670089 7.403784 -0.219622 10.008907 -0.000063 89 N 5.611154 2.488044 0.511445 -0.672827 28.181188 0.38881605E+03 0.87924188E+04 7.606842 6.300073 0.208604 2.081709 0.997967 29.258876 79.591617 0.707561 0.382806 -1.098818 -0.066794 -0.008080 -0.012940 0.068514 0.035946 0.000011 0.066100 0.119998 -0.016080 -0.107627 0.029419 0.078208 8.049126 10.857602 1.002234 0.422820 6.882135 2.091416 6.407640 0.000016 90 N -0.847854 6.802541 1.933262 -0.276769 39.429497 0.59222853E+03 0.14803646E+05 9.750105 7.880367 -0.215586 1.936023 0.997947 29.483961 82.958577 0.623149 0.393219 -1.096939 -0.065188 0.087045 -0.072284 0.130581 0.021242 0.023301 0.052881 -0.078734 -0.028066 -0.050614 -0.033723 0.084337 11.410064 9.526443 -2.590302 5.542709 11.097258 -2.834494 13.606490 -0.000008 91 N -2.119068 7.371314 0.179006 0.084301 27.567742 0.34912410E+03 0.76061917E+04 7.631953 5.967994 0.158655 2.144730 0.998936 22.829612 58.934225 0.734870 0.382568 -1.110398 -0.042573 0.020425 -0.006367 0.047647 -0.005171 0.098106 0.011192 -0.060875 0.031470 -0.114252 0.025570 0.088682 8.986670 10.256330 -0.714543 5.435441 7.121298 -0.480726 9.582383 -0.000096 92 N 0.806226 1.668380 10.969216 -0.267316 40.020709 0.61032692E+03 0.15358753E+05 9.834654 7.989872 -0.291606 1.911867 0.997809 29.565568 83.245661 0.620532 0.392237 -1.098521 0.063078 -0.083000 0.069474 0.125278 0.013992 0.023216 0.050859 -0.092753 -0.043058 -0.056252 -0.028913 0.085165 11.462646 9.115471 -2.494881 5.165796 11.785189 -3.191595 13.487278 -0.000053 93 N 2.195423 7.398432 -0.033244 0.048306 29.931616 0.39815770E+03 0.89484380E+04 8.061342 6.383564 0.104409 2.112991 0.998762 23.682962 61.739244 0.710087 0.383798 -1.111461 0.016201 -0.026284 0.030830 0.043633 -0.006811 0.119219 0.013288 -0.092666 0.035803 -0.144637 0.040697 0.103940 9.407454 10.809404 -0.447034 5.670191 7.403910 -0.219666 10.009049 -0.000001 94 N 5.955851 -0.631354 6.904507 -0.672839 28.181740 0.38882554E+03 0.87926692E+04 7.606835 6.300060 0.208616 2.081708 0.997967 29.259463 79.592843 0.707578 0.382795 -1.098828 0.066788 -0.008081 -0.012940 0.068509 -0.035952 -0.000012 0.066102 0.119985 -0.016080 -0.107626 0.029417 0.078209 8.049122 10.857574 -1.002235 -0.422820 6.882142 2.091436 6.407651 0.000014 95 O 6.011370 -5.472816 11.457646 -0.597985 30.421885 0.50919099E+03 0.12047759E+05 7.627134 6.929918 0.609799 2.245792 0.996082 27.660969 71.593772 0.731937 0.353677 -1.145885 -0.027110 0.005309 0.010208 0.029451 0.017245 0.035927 -0.038536 0.041695 -0.029260 -0.066743 0.017938 0.048805 7.994666 10.142818 -0.720499 -0.504869 7.152790 1.143389 6.688390 -0.000011 96 O -1.516426 3.820033 10.510194 -0.537824 37.450767 0.55832625E+03 0.13555477E+05 8.922164 7.334352 0.186733 2.126110 0.994448 27.203403 71.969667 0.698253 0.361299 -1.136650 0.030262 0.013103 0.010912 0.034735 0.001339 0.000033 0.026583 -0.088972 0.038968 -0.051003 -0.003876 0.054879 10.341109 7.591886 -0.423498 -0.513441 11.237374 5.051085 12.194067 0.000012 97 O 1.534946 4.471403 2.438314 -0.565936 37.383803 0.57225866E+03 0.13968243E+05 8.908963 7.406707 0.327207 2.159840 0.994930 27.657119 73.171161 0.698019 0.359492 -1.139002 -0.041045 -0.021970 -0.012565 0.048221 0.004301 0.001859 0.016973 -0.095168 0.042089 -0.054811 0.005755 0.049056 10.328926 7.743645 -0.970505 -1.034776 11.017721 5.093973 12.225412 0.000012 98 O -0.240590 3.561639 1.542007 -0.616763 32.629696 0.53523486E+03 0.12844550E+05 7.989217 7.093459 0.564186 2.197858 0.997273 28.937759 75.847563 0.723983 0.352536 -1.144878 0.021695 0.025145 0.027261 0.042967 -0.025095 -0.005219 -0.084282 0.125267 -0.078853 -0.125458 0.042808 0.082650 8.502384 12.312930 -0.837110 -0.792125 6.720770 0.464479 6.473452 0.000002 99 O 5.555630 -2.353418 5.064584 -0.597993 30.422683 0.50920814E+03 0.12048280E+05 7.627328 6.930087 0.609805 2.245792 0.996082 27.661119 71.594773 0.731919 0.353682 -1.145880 0.027107 0.005304 0.010218 0.029450 -0.017246 -0.035930 -0.038537 0.041690 -0.029259 -0.066745 0.017939 0.048806 7.994877 10.143070 0.720529 0.504897 7.152993 1.143442 6.688568 0.000028 100 O 1.516441 6.939430 4.117132 -0.537809 37.450148 0.55831507E+03 0.13555130E+05 8.922048 7.334268 0.186737 2.126114 0.994448 27.203184 71.968747 0.698259 0.361298 -1.136652 -0.030259 0.013097 0.010917 0.034733 -0.001342 -0.000035 0.026586 -0.088969 0.038969 -0.051002 -0.003878 0.054880 10.340957 7.591774 0.423455 0.513398 11.237225 5.051001 12.193872 -0.000013 101 O -1.534936 1.352006 8.831376 -0.565933 37.383560 0.57225502E+03 0.13968127E+05 8.908914 7.406678 0.327205 2.159840 0.994930 27.657044 73.170817 0.698022 0.359491 -1.139003 0.041045 -0.021975 -0.012566 0.048224 -0.004301 -0.001860 0.016973 -0.095169 0.042087 -0.054811 0.005756 0.049056 10.328846 7.743606 0.970456 1.034727 11.017643 5.093907 12.225288 -0.000022 102 O 0.240597 0.442242 7.935069 -0.616757 32.630394 0.53524951E+03 0.12845003E+05 7.989391 7.093611 0.564209 2.197869 0.997274 28.937753 75.848114 0.723966 0.352541 -1.144872 -0.021692 0.025153 0.027252 0.042964 0.025094 0.005215 -0.084281 0.125269 -0.078854 -0.125456 0.042805 0.082652 8.502573 12.313190 0.837126 0.792142 6.720930 0.464498 6.473599 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000096 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= 46900 The rms potential error without charges in kcal/mol is= 3.01930 The rms potential error with partial charges in kcal/mol is= 1.05800 The RRMSE value at monopole order= 0.35041 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.08150 The RRMSE value at monopole order with cloud penetration is= 0.35820 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.75022 The RRMSE value at dipole order= 0.24848 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.77066 The RRMSE value at dipole order with cloud penetration= 0.25525 ****************************************************** 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.