224 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.504900 0.000000 0.000000 }, { 0.000000 17.161600 0.000000 }, { 0.000000 0.000000 18.138900 }] Zn 8.047173 16.102386 8.203318 1.125012 Zn 5.028849 16.236933 7.211301 0.945652 Zn 6.457727 7.521586 0.866132 1.125012 Zn 9.476051 7.656133 1.858149 0.945652 Zn 6.457727 1.059214 9.935582 1.125011 Zn 9.476051 0.924667 10.927599 0.945652 Zn 8.047173 9.640014 17.272768 1.125012 Zn 5.028849 9.505467 16.280751 0.945652 Zn 13.710177 1.059214 17.272768 1.125012 Zn 2.223601 0.924667 16.280751 0.945652 Zn 0.794723 9.640014 9.935582 1.125012 Zn 12.281299 9.505467 10.927599 0.945652 Zn 0.794723 16.102386 0.866132 1.125012 Zn 12.281299 16.236933 1.858149 0.945653 Zn 13.710177 7.521586 8.203318 1.125012 Zn 2.223601 7.656133 7.211301 0.945652 H 1.140085 1.069168 7.373463 0.110405 H 0.919611 15.294418 10.079787 0.107023 H 4.902656 12.541697 4.808622 0.122475 H 8.631866 12.411269 6.281501 0.120349 H 9.067013 10.538939 5.024475 0.123298 H 5.324749 10.665934 3.558852 0.119413 H 5.671416 16.097581 9.414089 0.466829 H 13.364815 9.649968 1.695987 0.110405 H 13.585289 6.713618 17.128563 0.107023 H 9.602244 3.960897 4.260828 0.122475 H 5.873034 3.830469 2.787949 0.120349 H 5.437887 1.958139 4.044975 0.123298 H 9.180151 2.085134 5.510598 0.119413 H 8.833484 7.516781 17.794261 0.466829 H 13.364815 16.092432 10.765437 0.110405 H 13.585289 1.867182 8.059113 0.107023 H 9.602244 4.619903 13.330278 0.122475 H 5.873034 4.750331 11.857399 0.120349 H 5.437887 6.622661 13.114425 0.123298 H 9.180151 6.495666 14.580048 0.119413 H 8.833484 1.064019 8.724811 0.466829 H 1.140085 7.511632 16.442913 0.110405 H 0.919611 10.447982 1.010337 0.107023 H 4.902656 13.200703 13.878072 0.122476 H 8.631866 13.331131 15.350951 0.120349 H 9.067013 15.203461 14.093925 0.123298 H 5.324749 15.076466 12.628302 0.119413 H 5.671416 9.644819 0.344639 0.466829 H 6.112365 16.092432 16.442913 0.110405 H 6.332839 1.867182 1.010337 0.107023 H 2.349794 4.619903 13.878072 0.122475 H 13.125484 4.750331 15.350951 0.120349 H 12.690337 6.622661 14.093925 0.123299 H 1.927701 6.495666 12.628302 0.119413 H 1.581034 1.064019 0.344639 0.466829 H 8.392535 7.511632 10.765437 0.110405 H 8.172061 10.447982 8.059113 0.107023 H 12.155106 13.200703 13.330278 0.122475 H 1.379416 13.331131 11.857399 0.120349 H 1.814563 15.203461 13.114425 0.123298 H 12.577199 15.076466 14.580048 0.119413 H 12.923866 9.644819 8.724811 0.466829 H 8.392535 1.069168 1.695987 0.110405 H 8.172061 15.294418 17.128563 0.107023 H 12.155106 12.541697 4.260828 0.122475 H 1.379416 12.411269 2.787949 0.120349 H 1.814563 10.538939 4.044975 0.123298 H 12.577199 10.665934 5.510598 0.119413 H 12.923866 16.097581 17.794261 0.466829 H 6.112365 9.649968 7.373463 0.110405 H 6.332839 6.713618 10.079787 0.107023 H 2.349794 3.960897 4.808622 0.122475 H 13.125484 3.830469 6.281501 0.120349 H 12.690337 1.958139 5.024475 0.123299 H 1.927701 2.085134 3.558852 0.119413 H 1.581034 7.516781 9.414089 0.466829 C 2.621035 16.207415 8.280408 0.580492 C 1.259025 16.696521 8.668580 -0.016244 C 0.687532 0.638412 8.060927 -0.115984 C 0.556988 16.047812 9.675289 -0.118024 C 6.492393 13.960962 6.441123 0.627321 C 6.723021 12.696152 5.657523 -0.016650 C 5.742490 12.143548 4.846714 -0.095220 C 7.971893 12.066321 5.726451 -0.099660 C 7.561404 9.253535 3.248677 0.620605 C 7.249549 10.403362 4.146553 -0.029170 C 8.230080 10.942236 4.977314 -0.091061 C 5.993425 11.019463 4.099391 -0.098926 C 11.883865 7.626615 0.789042 0.580492 C 13.245875 8.115721 0.400870 -0.016244 C 13.817368 9.219212 1.008523 -0.115984 C 13.947912 7.467012 17.533061 -0.118024 C 8.012507 5.380162 2.628327 0.627321 C 7.781879 4.115352 3.411927 -0.016650 C 8.762410 3.562748 4.222736 -0.095220 C 6.533007 3.485521 3.342999 -0.099660 C 6.943496 0.672735 5.820773 0.620605 C 7.255351 1.822562 4.922897 -0.029170 C 6.274820 2.361436 4.092136 -0.091061 C 8.511475 2.438663 4.970059 -0.098926 C 11.883865 0.954185 9.858492 0.580492 C 13.245875 0.465079 9.470320 -0.016244 C 13.817368 16.523188 10.077973 -0.115984 C 13.947912 1.113788 8.463611 -0.118025 C 8.012507 3.200638 11.697777 0.627321 C 7.781879 4.465448 12.481377 -0.016650 C 8.762410 5.018052 13.292186 -0.095220 C 6.533007 5.095279 12.412449 -0.099659 C 6.943496 7.908065 14.890223 0.620605 C 7.255351 6.758238 13.992347 -0.029170 C 6.274820 6.219364 13.161586 -0.091061 C 8.511475 6.142137 14.039509 -0.098926 C 2.621035 9.534985 17.349858 0.580492 C 1.259025 9.045879 17.738030 -0.016244 C 0.687532 7.942388 17.130377 -0.115984 C 0.556988 9.694588 0.605839 -0.118024 C 6.492393 11.781438 15.510573 0.627321 C 6.723021 13.046248 14.726973 -0.016650 C 5.742490 13.598852 13.916164 -0.095220 C 7.971893 13.676079 14.795901 -0.099660 C 7.561404 16.488865 12.318127 0.620605 C 7.249549 15.339038 13.216003 -0.029170 C 8.230080 14.800164 14.046764 -0.091061 C 5.993425 14.722937 13.168841 -0.098926 C 4.631415 0.954185 17.349858 0.580492 C 5.993425 0.465079 17.738030 -0.016244 C 6.564918 16.523188 17.130377 -0.115984 C 6.695462 1.113788 0.605839 -0.118025 C 0.760057 3.200638 15.510573 0.627321 C 0.529429 4.465448 14.726973 -0.016650 C 1.509960 5.018052 13.916164 -0.095220 C 13.785457 5.095279 14.795901 -0.099659 C 14.195946 7.908065 12.318127 0.620605 C 0.002901 6.758238 13.216003 -0.029170 C 13.527270 6.219364 14.046764 -0.091061 C 1.259025 6.142137 13.168841 -0.098926 C 9.873485 9.534985 9.858492 0.580492 C 8.511475 9.045879 9.470320 -0.016244 C 7.939982 7.942388 10.077973 -0.115984 C 7.809438 9.694588 8.463611 -0.118025 C 13.744843 11.781438 11.697777 0.627321 C 13.975471 13.046248 12.481377 -0.016650 C 12.994940 13.598852 13.292186 -0.095220 C 0.719443 13.676079 12.412449 -0.099659 C 0.308954 16.488865 14.890223 0.620605 C -0.002901 15.339038 13.992347 -0.029170 C 0.977630 14.800164 13.161586 -0.091061 C 13.245875 14.722937 14.039509 -0.098926 C 9.873485 16.207415 0.789042 0.580492 C 8.511475 16.696521 0.400870 -0.016244 C 7.939982 0.638412 1.008523 -0.115984 C 7.809438 16.047812 17.533061 -0.118025 C 13.744843 13.960962 2.628327 0.627321 C 13.975471 12.696152 3.411927 -0.016650 C 12.994940 12.143548 4.222736 -0.095220 C 0.719443 12.066321 3.342999 -0.099659 C 0.308954 9.253535 5.820773 0.620605 C -0.002901 10.403362 4.922897 -0.029170 C 0.977630 10.942236 4.092136 -0.091061 C 13.245875 11.019463 4.970059 -0.098926 C 4.631415 7.626615 8.280408 0.580492 C 5.993425 8.115721 8.668580 -0.016244 C 6.564918 9.219212 8.060927 -0.115984 C 6.695462 7.467012 9.675289 -0.118025 C 0.760057 5.380162 6.441123 0.627321 C 0.529429 4.115352 5.657523 -0.016650 C 1.509960 3.562748 4.846714 -0.095220 C 13.785457 3.485521 5.726451 -0.099659 C 14.195946 0.672735 3.248677 0.620605 C 0.002901 1.822562 4.146553 -0.029170 C 13.527270 2.361436 4.977314 -0.091061 C 1.259025 2.438663 4.099391 -0.098926 O 7.462771 14.436338 7.050590 -0.599387 O 5.318947 14.445605 6.412101 -0.532742 O 3.173672 16.809787 7.304535 -0.584028 O 3.144662 15.278972 8.873550 -0.582249 O 6.640343 8.799439 2.531465 -0.613793 O 8.747905 8.829643 3.266997 -0.538741 O 6.074652 16.489723 8.835458 -0.936996 O 7.042129 5.855538 2.018860 -0.599387 O 9.185953 5.864805 2.657349 -0.532742 O 11.331228 8.228987 1.764915 -0.584028 O 11.360238 6.698172 0.195900 -0.582249 O 7.864557 0.218639 6.537985 -0.613793 O 5.756995 0.248843 5.802453 -0.538741 O 8.430248 7.908923 0.233992 -0.936996 O 7.042129 2.725262 11.088310 -0.599387 O 9.185953 2.715995 11.726799 -0.532741 O 11.331228 0.351813 10.834365 -0.584028 O 11.360238 1.882628 9.265350 -0.582249 O 7.864557 8.362161 15.607435 -0.613793 O 5.756995 8.331957 14.871903 -0.538741 O 8.430248 0.671877 9.303442 -0.936996 O 7.462771 11.306062 16.120040 -0.599387 O 5.318947 11.296795 15.481551 -0.532742 O 3.173672 8.932613 16.373985 -0.584028 O 3.144662 10.463428 17.943000 -0.582249 O 6.640343 16.942961 11.600915 -0.613793 O 8.747905 16.912757 12.336447 -0.538741 O 6.074652 9.252677 17.904908 -0.936996 O 14.294579 2.725262 16.120040 -0.599387 O 1.933503 2.715995 15.481551 -0.532741 O 4.078778 0.351813 16.373985 -0.584028 O 4.107788 1.882628 17.943000 -0.582249 O 0.612107 8.362161 11.600915 -0.613793 O 13.009445 8.331957 12.336447 -0.538741 O 1.177798 0.671877 17.904908 -0.936996 O 0.210321 11.306062 11.088310 -0.599387 O 12.571397 11.296795 11.726799 -0.532741 O 10.426122 8.932613 10.834365 -0.584028 O 10.397112 10.463428 9.265350 -0.582249 O 13.892793 16.942961 15.607435 -0.613793 O 1.495455 16.912757 14.871903 -0.538741 O 13.327102 9.252677 9.303442 -0.936996 O 0.210321 14.436338 2.018860 -0.599387 O 12.571397 14.445605 2.657349 -0.532741 O 10.426122 16.809787 1.764915 -0.584028 O 10.397112 15.278972 0.195900 -0.582249 O 13.892793 8.799439 6.537985 -0.613793 O 1.495455 8.829643 5.802453 -0.538741 O 13.327102 16.489723 0.233992 -0.936996 O 14.294579 5.855538 7.050590 -0.599387 O 1.933503 5.864805 6.412101 -0.532741 O 4.078778 8.228987 7.304535 -0.584028 O 4.107788 6.698172 8.873550 -0.582249 O 0.612107 0.218639 2.531465 -0.613793 O 13.009445 0.248843 3.266997 -0.538741 O 1.177798 7.908923 8.835458 -0.936996 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 8.047173 16.102386 8.203318 1.125012 62.065001 0.12178388E+04 0.34846195E+05 13.180481 11.672487 0.415917 2.054595 0.998710 40.035579 104.010708 0.510237 0.419535 -1.129115 0.076767 -0.038492 0.015961 0.087347 -0.080720 -0.051887 -0.041596 0.085501 -0.120028 -0.120878 0.005596 0.115282 14.763282 11.635681 1.846801 2.317178 16.444935 4.334183 16.209230 -0.000001 2 Zn 5.028849 16.236933 7.211301 0.945652 87.839011 0.17702257E+04 0.55740207E+05 16.561581 14.037672 -0.013058 1.874501 0.998494 45.345605 124.481634 0.465987 0.417439 -1.128021 -0.010257 -0.000354 -0.011829 0.015661 0.020952 0.084141 -0.000029 -0.004857 0.192639 -0.088409 -0.024753 0.113161 19.553977 25.064689 -0.325541 -4.644943 16.150904 1.368497 17.446339 0.000002 3 Zn 6.457727 7.521586 0.866132 1.125012 62.065009 0.12178389E+04 0.34846202E+05 13.180483 11.672489 0.415917 2.054595 0.998710 40.035579 104.010713 0.510237 0.419535 -1.129115 -0.076767 -0.038492 -0.015961 0.087347 0.080720 -0.051887 0.041596 0.085501 -0.120028 -0.120878 0.005596 0.115282 14.763284 11.635683 -1.846801 2.317179 16.444937 -4.334184 16.209232 -0.000001 4 Zn 9.476051 7.656133 1.858149 0.945652 87.839007 0.17702257E+04 0.55740205E+05 16.561581 14.037672 -0.013058 1.874501 0.998494 45.345604 124.481632 0.465986 0.417439 -1.128021 0.010257 -0.000354 0.011829 0.015661 -0.020952 0.084141 0.000029 -0.004856 0.192639 -0.088409 -0.024753 0.113161 19.553977 25.064688 0.325541 -4.644943 16.150903 -1.368496 17.446338 0.000002 5 Zn 6.457727 1.059214 9.935582 1.125011 62.065033 0.12178395E+04 0.34846223E+05 13.180488 11.672493 0.415917 2.054594 0.998710 40.035581 104.010731 0.510237 0.419535 -1.129115 -0.076767 0.038492 -0.015961 0.087348 -0.080720 -0.051887 -0.041596 0.085501 -0.120028 -0.120878 0.005596 0.115282 14.763290 11.635687 1.846802 2.317180 16.444943 4.334186 16.209239 -0.000001 6 Zn 9.476051 0.924667 10.927599 0.945652 87.839012 0.17702258E+04 0.55740209E+05 16.561581 14.037672 -0.013059 1.874501 0.998494 45.345606 124.481637 0.465987 0.417439 -1.128021 0.010257 0.000354 0.011829 0.015661 0.020952 0.084141 -0.000029 -0.004856 0.192639 -0.088409 -0.024753 0.113161 19.553977 25.064689 -0.325540 -4.644943 16.150903 1.368496 17.446338 0.000002 7 Zn 8.047173 9.640014 17.272768 1.125012 62.065026 0.12178393E+04 0.34846217E+05 13.180486 11.672492 0.415917 2.054594 0.998710 40.035580 104.010725 0.510237 0.419535 -1.129115 0.076767 0.038492 0.015961 0.087348 0.080720 -0.051887 0.041596 0.085501 -0.120028 -0.120878 0.005596 0.115282 14.763288 11.635686 -1.846802 2.317180 16.444942 -4.334185 16.209237 -0.000001 8 Zn 5.028849 9.505467 16.280751 0.945652 87.839009 0.17702257E+04 0.55740208E+05 16.561581 14.037672 -0.013059 1.874501 0.998494 45.345605 124.481634 0.465987 0.417439 -1.128021 -0.010257 0.000354 -0.011829 0.015661 -0.020952 0.084141 0.000029 -0.004857 0.192639 -0.088409 -0.024753 0.113161 19.553976 25.064688 0.325541 -4.644943 16.150903 -1.368496 17.446338 0.000002 9 Zn 13.710177 1.059214 17.272768 1.125012 62.065002 0.12178388E+04 0.34846197E+05 13.180482 11.672488 0.415917 2.054595 0.998710 40.035577 104.010706 0.510237 0.419535 -1.129115 -0.076767 0.038492 0.015961 0.087348 -0.080720 0.051887 0.041596 0.085501 -0.120028 -0.120878 0.005596 0.115282 14.763283 11.635682 1.846801 -2.317178 16.444935 -4.334183 16.209231 -0.000001 10 Zn 2.223601 0.924667 16.280751 0.945652 87.839008 0.17702257E+04 0.55740206E+05 16.561580 14.037672 -0.013058 1.874501 0.998494 45.345605 124.481632 0.465987 0.417439 -1.128021 0.010257 0.000354 -0.011829 0.015661 0.020952 -0.084141 0.000029 -0.004856 0.192639 -0.088409 -0.024753 0.113161 19.553976 25.064688 -0.325541 4.644943 16.150903 -1.368496 17.446338 0.000002 11 Zn 0.794723 9.640014 9.935582 1.125012 62.064999 0.12178387E+04 0.34846194E+05 13.180481 11.672488 0.415917 2.054595 0.998710 40.035576 104.010702 0.510237 0.419535 -1.129115 0.076767 0.038492 -0.015961 0.087347 0.080720 0.051887 -0.041596 0.085501 -0.120028 -0.120878 0.005596 0.115282 14.763282 11.635681 -1.846801 -2.317178 16.444935 4.334183 16.209230 -0.000001 12 Zn 12.281299 9.505467 10.927599 0.945652 87.839004 0.17702256E+04 0.55740201E+05 16.561580 14.037672 -0.013058 1.874501 0.998494 45.345603 124.481628 0.465987 0.417439 -1.128021 -0.010257 0.000354 0.011829 0.015661 -0.020952 -0.084141 -0.000029 -0.004857 0.192639 -0.088409 -0.024753 0.113161 19.553976 25.064688 0.325541 4.644943 16.150903 1.368496 17.446338 0.000002 13 Zn 0.794723 16.102386 0.866132 1.125012 62.065003 0.12178388E+04 0.34846197E+05 13.180482 11.672488 0.415917 2.054595 0.998710 40.035576 104.010704 0.510237 0.419535 -1.129115 0.076767 -0.038492 -0.015961 0.087348 -0.080720 0.051887 0.041596 0.085501 -0.120028 -0.120878 0.005596 0.115282 14.763283 11.635682 1.846801 -2.317179 16.444936 -4.334184 16.209232 -0.000001 14 Zn 12.281299 16.236933 1.858149 0.945653 87.838997 0.17702255E+04 0.55740196E+05 16.561579 14.037671 -0.013058 1.874501 0.998494 45.345602 124.481618 0.465987 0.417439 -1.128021 -0.010257 -0.000354 0.011829 0.015661 0.020952 -0.084141 0.000029 -0.004857 0.192639 -0.088409 -0.024753 0.113161 19.553974 25.064685 -0.325541 4.644942 16.150900 -1.368496 17.446335 0.000002 15 Zn 13.710177 7.521586 8.203318 1.125012 62.065019 0.12178392E+04 0.34846211E+05 13.180485 11.672491 0.415917 2.054595 0.998710 40.035578 104.010717 0.510237 0.419535 -1.129115 -0.076767 -0.038492 0.015961 0.087348 0.080720 0.051887 -0.041596 0.085501 -0.120028 -0.120878 0.005596 0.115282 14.763287 11.635685 -1.846802 -2.317179 16.444940 4.334185 16.209235 -0.000001 16 Zn 2.223601 7.656133 7.211301 0.945652 87.839007 0.17702257E+04 0.55740206E+05 16.561580 14.037672 -0.013058 1.874501 0.998494 45.345605 124.481632 0.465987 0.417439 -1.128021 0.010257 -0.000354 -0.011829 0.015661 -0.020952 -0.084141 -0.000029 -0.004857 0.192639 -0.088409 -0.024753 0.113161 19.553975 25.064687 0.325540 4.644942 16.150902 1.368495 17.446337 0.000002 17 H 1.140085 1.069168 7.373463 0.110405 1.182463 0.87654192E+01 0.88345677E+02 1.862236 1.741449 -1.252993 2.284775 0.994055 3.728018 10.695100 0.468396 1.297419 -0.704059 0.017549 0.016196 -0.028830 0.037436 -0.001510 -0.006522 -0.010081 -0.006088 0.001129 -0.012470 -0.000026 0.012496 1.916991 1.851259 0.115450 -0.384475 1.761654 -0.456235 2.138059 -0.000000 18 H 0.919611 15.294418 10.079787 0.107023 1.151068 0.84400038E+01 0.84082584E+02 1.806693 1.690558 -1.290919 2.258932 0.994552 3.725423 10.550713 0.484165 1.269840 -0.709387 0.014199 -0.029986 0.013169 0.035696 -0.004349 -0.001712 -0.008275 -0.007342 -0.011699 -0.010321 -0.000782 0.011103 1.854088 1.671693 -0.304039 0.075048 2.092663 -0.480545 1.797909 0.000000 19 H 4.902656 12.541697 4.808622 0.122475 1.064896 0.75584088E+01 0.72087448E+02 1.631084 1.538257 -0.885429 2.465051 0.999171 3.199109 8.412913 0.547039 1.173975 -0.735126 -0.037249 0.014528 -0.002262 0.040046 -0.004094 0.008327 0.004923 0.017237 -0.022192 -0.014359 -0.001246 0.015606 1.666189 2.045644 -0.338961 0.040840 1.595688 0.089243 1.357237 0.000001 20 H 8.631866 12.411269 6.281501 0.120349 1.125689 0.82009395E+01 0.80000651E+02 1.709333 1.616150 -0.895952 2.456907 0.998986 3.287260 8.805010 0.525709 1.194348 -0.730384 0.029491 0.011327 0.023104 0.039138 -0.001546 0.008718 0.006112 0.018338 -0.018293 -0.014345 -0.001393 0.015738 1.741216 1.809171 0.167583 0.317004 1.680824 0.241907 1.733654 0.000001 21 H 9.067013 10.538939 5.024475 0.123298 1.030782 0.73277137E+01 0.69785372E+02 1.636992 1.546532 -0.851103 2.481930 0.999508 3.233271 8.672956 0.525448 1.223998 -0.722935 0.036403 -0.016013 0.005516 0.040150 -0.004178 0.007900 0.004346 0.017985 -0.026299 -0.014371 -0.001890 0.016261 1.675447 2.048045 -0.334365 -0.010419 1.553513 0.082995 1.424783 -0.000000 22 H 5.324749 10.665934 3.558852 0.119413 1.041016 0.73370351E+01 0.69696838E+02 1.626010 1.529805 -0.871272 2.466798 0.999320 3.236406 8.589762 0.539052 1.196143 -0.729189 -0.031980 -0.013571 -0.018645 0.039428 -0.001893 0.009192 0.005509 0.016717 -0.021420 -0.014379 -0.001264 0.015643 1.667923 1.801312 0.182979 0.337530 1.519122 0.290664 1.683336 0.000000 23 H 5.671416 16.097581 9.414089 0.466829 0.344137 0.20132044E+01 0.14585200E+02 0.962257 0.956215 -1.430811 2.429811 0.999912 2.043505 5.620050 0.496395 1.703156 -0.633479 -0.013207 -0.018913 0.018189 0.029377 -0.000627 -0.006560 -0.006227 -0.010119 0.000145 -0.010702 0.000672 0.010031 0.967846 0.952331 0.063545 -0.043950 0.905837 -0.044474 1.045371 0.000000 24 H 13.364815 9.649968 1.695987 0.110405 1.182462 0.87654147E+01 0.88345622E+02 1.862235 1.741449 -1.252993 2.284776 0.994055 3.728017 10.695097 0.468396 1.297419 -0.704059 -0.017549 0.016196 0.028830 0.037436 0.001510 -0.006522 0.010081 -0.006088 0.001129 -0.012470 -0.000026 0.012496 1.916990 1.851259 -0.115450 -0.384475 1.761654 0.456235 2.138058 -0.000001 25 H 13.585289 6.713618 17.128563 0.107023 1.151068 0.84400038E+01 0.84082584E+02 1.806693 1.690558 -1.290919 2.258931 0.994552 3.725423 10.550713 0.484165 1.269840 -0.709387 -0.014199 -0.029986 -0.013169 0.035696 0.004349 -0.001712 0.008275 -0.007342 -0.011699 -0.010321 -0.000782 0.011103 1.854088 1.671693 0.304038 0.075048 2.092663 0.480545 1.797909 0.000000 26 H 9.602244 3.960897 4.260828 0.122475 1.064895 0.75584054E+01 0.72087412E+02 1.631085 1.538257 -0.885429 2.465051 0.999171 3.199108 8.412912 0.547038 1.173976 -0.735126 0.037249 0.014528 0.002262 0.040046 0.004094 0.008327 -0.004923 0.017237 -0.022192 -0.014359 -0.001246 0.015606 1.666190 2.045644 0.338961 0.040840 1.595688 -0.089243 1.357237 0.000001 27 H 5.873034 3.830469 2.787949 0.120349 1.125689 0.82009447E+01 0.80000714E+02 1.709333 1.616150 -0.895953 2.456907 0.998986 3.287261 8.805013 0.525709 1.194348 -0.730385 -0.029491 0.011327 -0.023104 0.039138 0.001546 0.008718 -0.006112 0.018338 -0.018293 -0.014345 -0.001393 0.015738 1.741217 1.809172 -0.167583 0.317004 1.680824 -0.241907 1.733655 0.000001 28 H 5.437887 1.958139 4.044975 0.123298 1.030782 0.73277148E+01 0.69785388E+02 1.636992 1.546533 -0.851104 2.481930 0.999508 3.233271 8.672957 0.525447 1.223999 -0.722935 -0.036403 -0.016013 -0.005516 0.040150 0.004178 0.007900 -0.004346 0.017985 -0.026299 -0.014371 -0.001890 0.016261 1.675447 2.048045 0.334365 -0.010419 1.553513 -0.082995 1.424783 -0.000000 29 H 9.180151 2.085134 5.510598 0.119413 1.041016 0.73370351E+01 0.69696842E+02 1.626010 1.529806 -0.871272 2.466798 0.999320 3.236406 8.589764 0.539052 1.196143 -0.729189 0.031980 -0.013571 0.018645 0.039428 0.001893 0.009192 -0.005509 0.016717 -0.021420 -0.014379 -0.001264 0.015643 1.667924 1.801313 -0.182979 0.337530 1.519122 -0.290664 1.683337 0.000000 30 H 8.833484 7.516781 17.794261 0.466829 0.344137 0.20132044E+01 0.14585200E+02 0.962257 0.956215 -1.430811 2.429811 0.999912 2.043505 5.620050 0.496395 1.703156 -0.633479 0.013207 -0.018913 -0.018189 0.029377 0.000627 -0.006560 0.006227 -0.010119 0.000145 -0.010702 0.000672 0.010031 0.967846 0.952331 -0.063545 -0.043950 0.905837 0.044474 1.045371 0.000000 31 H 13.364815 16.092432 10.765437 0.110405 1.182462 0.87654161E+01 0.88345639E+02 1.862235 1.741449 -1.252993 2.284776 0.994055 3.728017 10.695097 0.468396 1.297419 -0.704059 -0.017549 -0.016196 0.028830 0.037436 -0.001510 -0.006522 -0.010081 -0.006088 0.001129 -0.012470 -0.000026 0.012496 1.916991 1.851259 0.115450 -0.384475 1.761654 -0.456235 2.138058 -0.000001 32 H 13.585289 1.867182 8.059113 0.107023 1.151068 0.84400038E+01 0.84082584E+02 1.806693 1.690558 -1.290918 2.258932 0.994552 3.725423 10.550713 0.484165 1.269840 -0.709387 -0.014199 0.029986 -0.013169 0.035696 -0.004349 -0.001712 -0.008275 -0.007342 -0.011699 -0.010321 -0.000782 0.011103 1.854088 1.671693 -0.304038 0.075048 2.092663 -0.480545 1.797909 0.000000 33 H 9.602244 4.619903 13.330278 0.122475 1.064895 0.75584010E+01 0.72087355E+02 1.631084 1.538257 -0.885429 2.465052 0.999171 3.199107 8.412907 0.547039 1.173975 -0.735126 0.037249 -0.014528 0.002262 0.040046 -0.004094 0.008327 0.004923 0.017237 -0.022192 -0.014359 -0.001246 0.015606 1.666189 2.045643 -0.338960 0.040840 1.595687 0.089243 1.357236 0.000001 34 H 5.873034 4.750331 11.857399 0.120349 1.125689 0.82009437E+01 0.80000705E+02 1.709334 1.616150 -0.895952 2.456907 0.998986 3.287261 8.805014 0.525709 1.194348 -0.730384 -0.029491 -0.011327 -0.023104 0.039138 -0.001546 0.008718 0.006112 0.018338 -0.018293 -0.014345 -0.001393 0.015738 1.741217 1.809172 0.167583 0.317004 1.680824 0.241908 1.733655 0.000001 35 H 5.437887 6.622661 13.114425 0.123298 1.030782 0.73277149E+01 0.69785386E+02 1.636992 1.546532 -0.851104 2.481930 0.999508 3.233271 8.672956 0.525448 1.223998 -0.722935 -0.036403 0.016013 -0.005516 0.040150 -0.004178 0.007900 0.004346 0.017985 -0.026299 -0.014371 -0.001890 0.016261 1.675447 2.048045 -0.334365 -0.010419 1.553513 0.082995 1.424783 -0.000000 36 H 9.180151 6.495666 14.580048 0.119413 1.041016 0.73370363E+01 0.69696853E+02 1.626010 1.529806 -0.871272 2.466798 0.999320 3.236406 8.589763 0.539052 1.196143 -0.729189 0.031980 0.013571 0.018645 0.039428 -0.001893 0.009192 0.005509 0.016717 -0.021420 -0.014379 -0.001264 0.015643 1.667924 1.801313 0.182979 0.337530 1.519122 0.290664 1.683337 0.000000 37 H 8.833484 1.064019 8.724811 0.466829 0.344136 0.20132039E+01 0.14585197E+02 0.962257 0.956215 -1.430811 2.429811 0.999912 2.043505 5.620051 0.496395 1.703156 -0.633479 0.013207 0.018913 -0.018189 0.029377 -0.000627 -0.006560 -0.006227 -0.010119 0.000145 -0.010702 0.000672 0.010031 0.967846 0.952331 0.063545 -0.043950 0.905837 -0.044474 1.045371 0.000000 38 H 1.140085 7.511632 16.442913 0.110405 1.182462 0.87654147E+01 0.88345622E+02 1.862235 1.741449 -1.252993 2.284776 0.994055 3.728017 10.695097 0.468396 1.297419 -0.704059 0.017549 -0.016196 -0.028830 0.037436 0.001510 -0.006522 0.010081 -0.006088 0.001129 -0.012470 -0.000026 0.012496 1.916990 1.851259 -0.115450 -0.384475 1.761654 0.456235 2.138058 -0.000000 39 H 0.919611 10.447982 1.010337 0.107023 1.151068 0.84399989E+01 0.84082525E+02 1.806693 1.690558 -1.290918 2.258932 0.994552 3.725422 10.550711 0.484165 1.269841 -0.709387 0.014199 0.029986 0.013169 0.035696 0.004349 -0.001712 0.008275 -0.007342 -0.011699 -0.010321 -0.000782 0.011103 1.854088 1.671693 0.304038 0.075048 2.092662 0.480545 1.797909 0.000000 40 H 4.902656 13.200703 13.878072 0.122476 1.064894 0.75583954E+01 0.72087285E+02 1.631082 1.538256 -0.885428 2.465052 0.999171 3.199106 8.412902 0.547039 1.173974 -0.735126 -0.037249 -0.014528 -0.002262 0.040046 0.004094 0.008327 -0.004922 0.017237 -0.022192 -0.014359 -0.001246 0.015606 1.666187 2.045641 0.338960 0.040840 1.595686 -0.089243 1.357235 0.000001 41 H 8.631866 13.331131 15.350951 0.120349 1.125689 0.82009400E+01 0.80000662E+02 1.709334 1.616150 -0.895952 2.456907 0.998986 3.287260 8.805012 0.525709 1.194349 -0.730384 0.029491 -0.011327 0.023104 0.039138 0.001546 0.008718 -0.006112 0.018338 -0.018293 -0.014345 -0.001393 0.015738 1.741217 1.809172 -0.167583 0.317004 1.680824 -0.241907 1.733655 0.000001 42 H 9.067013 15.203461 14.093925 0.123298 1.030782 0.73277137E+01 0.69785373E+02 1.636992 1.546532 -0.851104 2.481930 0.999508 3.233271 8.672956 0.525448 1.223998 -0.722935 0.036403 0.016013 0.005516 0.040150 0.004178 0.007900 -0.004346 0.017985 -0.026299 -0.014371 -0.001890 0.016261 1.675447 2.048045 0.334365 -0.010419 1.553513 -0.082995 1.424783 -0.000000 43 H 5.324749 15.076466 12.628302 0.119413 1.041016 0.73370351E+01 0.69696838E+02 1.626010 1.529805 -0.871272 2.466798 0.999320 3.236406 8.589762 0.539052 1.196143 -0.729189 -0.031980 0.013571 -0.018645 0.039428 0.001893 0.009192 -0.005509 0.016717 -0.021420 -0.014379 -0.001264 0.015643 1.667923 1.801313 -0.182979 0.337530 1.519121 -0.290664 1.683336 0.000000 44 H 5.671416 9.644819 0.344639 0.466829 0.344136 0.20132039E+01 0.14585197E+02 0.962257 0.956215 -1.430811 2.429811 0.999912 2.043505 5.620051 0.496395 1.703156 -0.633479 -0.013207 0.018913 0.018189 0.029377 0.000627 -0.006560 0.006227 -0.010119 0.000145 -0.010702 0.000672 0.010031 0.967846 0.952331 -0.063545 -0.043950 0.905837 0.044474 1.045371 0.000000 45 H 6.112365 16.092432 16.442913 0.110405 1.182463 0.87654196E+01 0.88345680E+02 1.862235 1.741449 -1.252993 2.284776 0.994055 3.728018 10.695099 0.468396 1.297419 -0.704059 -0.017549 -0.016196 -0.028830 0.037436 -0.001510 0.006522 0.010081 -0.006088 0.001129 -0.012470 -0.000026 0.012496 1.916991 1.851259 0.115450 0.384475 1.761654 0.456235 2.138058 -0.000000 46 H 6.332839 1.867182 1.010337 0.107023 1.151068 0.84400038E+01 0.84082584E+02 1.806693 1.690558 -1.290919 2.258931 0.994552 3.725423 10.550713 0.484165 1.269840 -0.709387 -0.014199 0.029986 0.013169 0.035696 -0.004349 0.001712 0.008275 -0.007342 -0.011699 -0.010321 -0.000782 0.011103 1.854088 1.671693 -0.304038 -0.075048 2.092663 0.480545 1.797909 0.000000 47 H 2.349794 4.619903 13.878072 0.122475 1.064895 0.75584038E+01 0.72087388E+02 1.631084 1.538257 -0.885429 2.465052 0.999171 3.199108 8.412910 0.547039 1.173975 -0.735126 0.037249 -0.014528 -0.002262 0.040046 -0.004094 -0.008327 -0.004923 0.017237 -0.022192 -0.014359 -0.001246 0.015606 1.666189 2.045643 -0.338961 -0.040840 1.595687 -0.089243 1.357237 0.000001 48 H 13.125484 4.750331 15.350951 0.120349 1.125689 0.82009400E+01 0.80000663E+02 1.709334 1.616150 -0.895952 2.456907 0.998986 3.287260 8.805012 0.525709 1.194349 -0.730384 -0.029491 -0.011327 0.023104 0.039139 -0.001546 -0.008718 -0.006112 0.018338 -0.018293 -0.014345 -0.001393 0.015738 1.741217 1.809172 0.167583 -0.317004 1.680824 -0.241908 1.733655 0.000001 49 H 12.690337 6.622661 14.093925 0.123299 1.030781 0.73277100E+01 0.69785327E+02 1.636991 1.546532 -0.851103 2.481930 0.999508 3.233270 8.672952 0.525448 1.223998 -0.722935 -0.036403 0.016013 0.005516 0.040150 -0.004178 -0.007900 -0.004346 0.017985 -0.026299 -0.014371 -0.001890 0.016261 1.675446 2.048044 -0.334365 0.010419 1.553512 -0.082995 1.424782 -0.000000 50 H 1.927701 6.495666 12.628302 0.119413 1.041015 0.73370312E+01 0.69696794E+02 1.626010 1.529805 -0.871271 2.466799 0.999320 3.236405 8.589760 0.539052 1.196143 -0.729189 0.031980 0.013571 -0.018645 0.039428 -0.001893 -0.009192 -0.005509 0.016717 -0.021420 -0.014379 -0.001264 0.015643 1.667923 1.801312 0.182979 -0.337530 1.519121 -0.290664 1.683336 0.000000 51 H 1.581034 1.064019 0.344639 0.466829 0.344137 0.20132044E+01 0.14585200E+02 0.962257 0.956215 -1.430811 2.429811 0.999912 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0.031996 0.028131 -0.039193 0.060845 -0.066591 -0.075414 0.018193 0.057221 8.810182 10.771604 3.793896 2.273359 8.351513 2.694846 7.307430 -0.000001 210 O 13.327102 9.252677 9.303442 -0.936996 42.826840 0.84730273E+03 0.22900519E+05 9.770711 8.991611 -0.340368 1.874988 0.997079 33.470325 94.340343 0.633332 0.357823 -1.136016 0.010434 0.015854 0.041104 0.045274 -0.027526 0.017937 -0.044052 -0.070138 -0.008693 -0.043557 -0.031449 0.075006 10.579314 10.279757 -1.852452 -1.627244 8.304756 2.193269 13.153429 0.000002 211 O 0.210321 14.436338 2.018860 -0.599387 33.448570 0.48082941E+03 0.11192289E+05 8.080672 6.615448 0.675080 2.251248 0.999428 27.529601 70.210176 0.770938 0.341318 -1.158453 -0.034402 -0.031891 0.044390 0.064584 0.048079 -0.005397 0.032457 0.011084 0.082109 -0.070256 0.018253 0.052003 9.253878 7.751280 2.399082 -2.333186 11.793473 -4.377248 8.216881 0.000000 212 O 12.571397 14.445605 2.657349 -0.532741 30.488900 0.44576805E+03 0.10198665E+05 7.636890 6.408745 0.506105 2.224921 0.998207 26.498288 67.366797 0.774825 0.345516 -1.152986 0.001957 -0.014853 0.007400 0.016709 -0.044220 0.017267 0.040443 0.040819 -0.043729 -0.073540 0.016546 0.056994 8.673171 9.575793 -3.887791 1.257844 10.669271 -2.440982 5.774447 0.000001 213 O 10.426122 16.809787 1.764915 -0.584028 33.595684 0.48307810E+03 0.11288791E+05 8.179581 6.667598 0.578766 2.228055 0.998817 27.506504 70.923804 0.759492 0.345106 -1.152085 -0.040362 -0.034728 0.000542 0.053249 0.031723 0.048483 0.006027 0.036766 0.069595 -0.055068 -0.015599 0.070667 9.518581 13.633363 0.217142 4.307476 6.037322 1.555035 8.885058 -0.000000 214 O 10.397112 15.278972 0.195900 -0.582249 27.531858 0.42638680E+03 0.96598923E+04 7.024423 6.239326 0.872488 2.307847 0.999524 27.523798 69.925286 0.789650 0.342376 -1.154131 -0.038536 -0.001496 0.025429 0.046194 -0.003236 -0.071096 -0.022170 -0.070460 0.004932 -0.092815 0.028003 0.064812 7.433357 8.454861 -2.161133 -0.286099 7.680363 1.782036 6.164845 0.000003 215 O 13.892793 8.799439 6.537985 -0.613793 33.907739 0.50980659E+03 0.12072054E+05 8.218010 6.900739 0.592473 2.229324 0.998265 27.906053 72.376352 0.738437 0.350281 -1.148073 0.019296 0.009838 -0.057474 0.061420 0.042746 -0.022336 0.038413 -0.010573 0.110469 -0.077332 0.019655 0.057677 9.186106 7.691967 1.391381 -2.617261 8.439912 -4.152617 11.426438 -0.000000 216 O 1.495455 8.829643 5.802453 -0.538741 31.092061 0.45060664E+03 0.10346837E+05 7.761223 6.469622 0.557374 2.245527 0.998167 26.493020 67.680769 0.765781 0.348330 -1.149582 -0.008786 -0.005514 -0.028191 0.030038 -0.031996 0.028131 0.039193 0.060845 -0.066591 -0.075414 0.018193 0.057221 8.810181 10.771603 -3.793895 2.273359 8.351512 -2.694845 7.307429 -0.000001 217 O 13.327102 16.489723 0.233992 -0.936996 42.826837 0.84730266E+03 0.22900517E+05 9.770710 8.991610 -0.340368 1.874988 0.997079 33.470324 94.340338 0.633332 0.357823 -1.136016 0.010434 -0.015854 0.041104 0.045274 0.027526 0.017937 0.044052 -0.070138 -0.008693 -0.043557 -0.031449 0.075006 10.579313 10.279757 1.852451 -1.627243 8.304755 -2.193269 13.153428 0.000002 218 O 14.294579 5.855538 7.050590 -0.599387 33.448572 0.48082945E+03 0.11192290E+05 8.080672 6.615448 0.675080 2.251248 0.999428 27.529602 70.210179 0.770938 0.341318 -1.158453 0.034402 -0.031891 -0.044390 0.064584 -0.048079 -0.005397 -0.032457 0.011084 0.082109 -0.070256 0.018253 0.052003 9.253878 7.751280 -2.399082 -2.333186 11.793474 4.377248 8.216881 -0.000000 219 O 1.933503 5.864805 6.412101 -0.532741 30.488897 0.44576800E+03 0.10198663E+05 7.636890 6.408745 0.506105 2.224921 0.998207 26.498286 67.366792 0.774824 0.345516 -1.152986 -0.001956 -0.014853 -0.007400 0.016709 0.044220 0.017267 -0.040443 0.040819 -0.043730 -0.073540 0.016546 0.056994 8.673170 9.575793 3.887791 1.257844 10.669270 2.440981 5.774447 0.000001 220 O 4.078778 8.228987 7.304535 -0.584028 33.595676 0.48307797E+03 0.11288787E+05 8.179579 6.667598 0.578766 2.228055 0.998817 27.506500 70.923791 0.759492 0.345106 -1.152085 0.040362 -0.034728 -0.000542 0.053249 -0.031723 0.048483 -0.006027 0.036766 0.069595 -0.055068 -0.015599 0.070667 9.518579 13.633361 -0.217142 4.307475 6.037321 -1.555035 8.885056 -0.000000 221 O 4.107788 6.698172 8.873550 -0.582249 27.531857 0.42638677E+03 0.96598916E+04 7.024423 6.239326 0.872488 2.307847 0.999524 27.523797 69.925283 0.789650 0.342376 -1.154131 0.038536 -0.001496 -0.025430 0.046194 0.003236 -0.071096 0.022170 -0.070460 0.004932 -0.092815 0.028003 0.064812 7.433356 8.454861 2.161133 -0.286099 7.680363 -1.782036 6.164845 0.000003 222 O 0.612107 0.218639 2.531465 -0.613793 33.907740 0.50980659E+03 0.12072054E+05 8.218011 6.900739 0.592473 2.229324 0.998265 27.906053 72.376353 0.738437 0.350281 -1.148073 -0.019296 0.009838 0.057474 0.061420 -0.042746 -0.022336 -0.038413 -0.010573 0.110470 -0.077332 0.019655 0.057677 9.186106 7.691967 -1.391381 -2.617261 8.439912 4.152617 11.426439 -0.000000 223 O 13.009445 0.248843 3.266997 -0.538741 31.092057 0.45060657E+03 0.10346835E+05 7.761221 6.469621 0.557374 2.245527 0.998167 26.493020 67.680765 0.765781 0.348330 -1.149582 0.008786 -0.005514 0.028191 0.030038 0.031996 0.028131 -0.039193 0.060845 -0.066591 -0.075414 0.018193 0.057221 8.810180 10.771601 3.793894 2.273358 8.351510 2.694844 7.307427 -0.000001 224 O 1.177798 7.908923 8.835458 -0.936996 42.826842 0.84730281E+03 0.22900522E+05 9.770711 8.991611 -0.340368 1.874988 0.997079 33.470326 94.340348 0.633332 0.357823 -1.136016 -0.010434 -0.015854 -0.041104 0.045274 -0.027526 0.017937 -0.044052 -0.070138 -0.008693 -0.043557 -0.031449 0.075006 10.579314 10.279758 -1.852452 -1.627243 8.304756 2.193269 13.153429 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000232 The total net atomic charge of the unit cell is 0.000000 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 205240 The rms potential error without charges in kcal/mol is= 7.36780 The rms potential error with partial charges in kcal/mol is= 1.25017 The RRMSE value at monopole order= 0.16968 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.24561 The RRMSE value at monopole order with cloud penetration is= 0.16906 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.44263 The RRMSE value at dipole order= 0.06008 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.42693 The RRMSE value at dipole order with cloud penetration= 0.05795 ****************************************************** 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.