324 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 19.039600 0.000000 0.000000 }, { 0.000000 19.039600 0.000000 }, { 0.000000 0.000000 23.563000 }] Zn 10.035392 10.450075 6.975355 1.049538 Zn 18.524008 18.109325 6.975355 1.049538 Zn 18.109325 10.035392 6.975355 1.049538 Zn 10.450075 18.524008 6.975355 1.049538 Zn 9.004208 0.930275 4.806145 1.049538 Zn 0.515592 8.589525 4.806145 1.049538 Zn 0.930275 0.515592 4.806145 1.049538 Zn 8.589525 9.004208 4.806145 1.049538 Zn 9.004208 8.589525 16.587645 1.049538 Zn 0.515592 0.930275 16.587645 1.049538 Zn 0.930275 9.004208 16.587645 1.049538 Zn 8.589525 0.515592 16.587645 1.049538 Zn 10.035392 18.109325 18.756855 1.049538 Zn 18.524008 10.450075 18.756855 1.049538 Zn 18.109325 18.524008 18.756855 1.049538 Zn 10.450075 10.035392 18.756855 1.049538 H 6.420153 11.657947 9.137731 0.133740 H 5.749959 12.488074 11.439837 0.094241 H 5.927027 13.504788 10.249905 0.098188 H 4.622815 9.302749 6.402067 0.129032 H 2.418029 11.332370 9.055261 0.140190 H 3.099647 16.901453 9.137731 0.133740 H 3.769841 16.071326 11.439837 0.094241 H 3.592773 15.054612 10.249905 0.098188 H 4.896985 0.217051 6.402067 0.129032 H 7.101771 17.227030 9.055261 0.140190 H 16.901453 6.420153 9.137731 0.133740 H 16.071326 5.749959 11.439837 0.094241 H 15.054612 5.927027 10.249905 0.098188 H 0.217051 4.622815 6.402067 0.129032 H 17.227030 2.418029 9.055261 0.140190 H 11.657947 3.099647 9.137731 0.133740 H 12.488074 3.769841 11.439837 0.094241 H 13.504788 3.592773 10.249905 0.098188 H 9.302749 4.896985 6.402067 0.129032 H 11.332370 7.101771 9.055261 0.140190 H 12.619447 2.138147 2.643769 0.133740 H 13.289641 2.968274 0.341664 0.094241 H 13.112573 3.984988 1.531595 0.098188 H 14.416785 18.822549 5.379433 0.129032 H 16.621571 1.812570 2.726239 0.140190 H 15.939953 7.381653 2.643769 0.133739 H 15.269759 6.551526 0.341664 0.094241 H 15.446827 5.534812 1.531595 0.098188 H 14.142615 9.736851 5.379433 0.129032 H 11.937829 7.707230 2.726239 0.140190 H 2.138147 15.939953 2.643769 0.133740 H 2.968274 15.269759 0.341664 0.094241 H 3.984988 15.446827 1.531595 0.098188 H 18.822549 14.142615 5.379433 0.129032 H 1.812570 11.937829 2.726239 0.140190 H 7.381653 12.619447 2.643769 0.133740 H 6.551526 13.289641 0.341664 0.094241 H 5.534812 13.112573 1.531595 0.098188 H 9.736851 14.416785 5.379433 0.129032 H 7.707230 16.621571 2.726239 0.140190 H 12.619447 7.381653 14.425269 0.133740 H 13.289641 6.551526 12.123163 0.094241 H 13.112573 5.534812 13.313095 0.098188 H 14.416785 9.736851 17.160933 0.129032 H 16.621571 7.707230 14.507739 0.140190 H 15.939953 2.138147 14.425269 0.133740 H 15.269759 2.968274 12.123163 0.094241 H 15.446827 3.984988 13.313095 0.098188 H 14.142615 18.822549 17.160933 0.129032 H 11.937829 1.812570 14.507739 0.140190 H 2.138147 12.619447 14.425269 0.133740 H 2.968274 13.289641 12.123163 0.094241 H 3.984988 13.112573 13.313095 0.098188 H 18.822549 14.416785 17.160933 0.129032 H 1.812570 16.621571 14.507739 0.140190 H 7.381653 15.939953 14.425269 0.133740 H 6.551526 15.269759 12.123163 0.094241 H 5.534812 15.446827 13.313095 0.098188 H 9.736851 14.142615 17.160933 0.129032 H 7.707230 11.937829 14.507739 0.140190 H 6.420153 16.901453 20.919231 0.133740 H 5.749959 16.071326 23.221336 0.094241 H 5.927027 15.054612 22.031405 0.098188 H 4.622815 0.217051 18.183567 0.129032 H 2.418029 17.227030 20.836761 0.140190 H 3.099647 11.657947 20.919231 0.133740 H 3.769841 12.488074 23.221336 0.094241 H 3.592773 13.504788 22.031405 0.098188 H 4.896985 9.302749 18.183567 0.129032 H 7.101771 11.332370 20.836761 0.140190 H 16.901453 3.099647 20.919231 0.133740 H 16.071326 3.769841 23.221336 0.094241 H 15.054612 3.592773 22.031405 0.098188 H 0.217051 4.896985 18.183567 0.129032 H 17.227030 7.101771 20.836761 0.140190 H 11.657947 6.420153 20.919231 0.133740 H 12.488074 5.749959 23.221336 0.094241 H 13.504788 5.927027 22.031405 0.098188 H 9.302749 4.622815 18.183567 0.129032 H 11.332370 2.418029 20.836761 0.140190 C 4.398148 11.640811 9.255546 0.276893 C 5.723304 10.403237 7.690256 0.000408 C 5.647145 11.298099 8.763080 -0.255241 C 5.296626 13.152556 10.897652 -0.066241 C 4.565696 9.879648 7.129693 -0.154541 C 3.250060 11.098183 8.707942 -0.227394 C 3.324314 10.212841 7.652320 0.000788 C 7.078923 10.106220 7.046751 0.634149 C 2.048661 9.740659 6.999154 0.631442 C 5.121652 16.918589 9.255546 0.276893 C 3.796496 18.156163 7.690256 0.000408 C 3.872655 17.261301 8.763080 -0.255241 C 4.223174 15.406844 10.897652 -0.066241 C 4.954104 18.679752 7.129693 -0.154541 C 6.269740 17.461217 8.707942 -0.227394 C 6.195486 18.346559 7.652320 0.000788 C 2.440877 18.453180 7.046751 0.634149 C 7.471139 18.818741 6.999154 0.631442 C 16.918589 4.398148 9.255546 0.276893 C 18.156163 5.723304 7.690256 0.000408 C 17.261301 5.647145 8.763080 -0.255241 C 15.406844 5.296626 10.897652 -0.066241 C 18.679752 4.565696 7.129693 -0.154541 C 17.461217 3.250060 8.707942 -0.227394 C 18.346559 3.324314 7.652320 0.000788 C 18.453180 7.078923 7.046751 0.634149 C 18.818741 2.048661 6.999154 0.631442 C 11.640811 5.121652 9.255546 0.276893 C 10.403237 3.796496 7.690256 0.000408 C 11.298099 3.872655 8.763080 -0.255241 C 13.152556 4.223174 10.897652 -0.066241 C 9.879648 4.954104 7.129693 -0.154541 C 11.098183 6.269740 8.707942 -0.227394 C 10.212841 6.195486 7.652320 0.000788 C 10.106220 2.440877 7.046751 0.634149 C 9.740659 7.471139 6.999154 0.631442 C 14.641452 2.121011 2.525954 0.276893 C 13.316296 0.883437 4.091244 0.000408 C 13.392455 1.778299 3.018420 -0.255241 C 13.742974 3.632756 0.883848 -0.066241 C 14.473904 0.359848 4.651807 -0.154541 C 15.789540 1.578383 3.073558 -0.227394 C 15.715286 0.693041 4.129180 0.000788 C 11.960677 0.586420 4.734749 0.634149 C 16.990939 0.220859 4.782346 0.631442 C 13.917948 7.398789 2.525954 0.276893 C 15.243104 8.636363 4.091244 0.000408 C 15.166945 7.741501 3.018420 -0.255241 C 14.816426 5.887044 0.883848 -0.066241 C 14.085496 9.159952 4.651807 -0.154541 C 12.769860 7.941417 3.073558 -0.227394 C 12.844114 8.826759 4.129180 0.000788 C 16.598723 8.933380 4.734749 0.634149 C 11.568461 9.298941 4.782346 0.631442 C 2.121011 13.917948 2.525954 0.276893 C 0.883437 15.243104 4.091244 0.000408 C 1.778299 15.166945 3.018420 -0.255241 C 3.632756 14.816426 0.883848 -0.066241 C 0.359848 14.085496 4.651807 -0.154541 C 1.578383 12.769860 3.073558 -0.227394 C 0.693041 12.844114 4.129180 0.000788 C 0.586420 16.598723 4.734749 0.634149 C 0.220859 11.568461 4.782346 0.631442 C 7.398789 14.641452 2.525954 0.276893 C 8.636363 13.316296 4.091244 0.000408 C 7.741501 13.392455 3.018420 -0.255241 C 5.887044 13.742974 0.883848 -0.066241 C 9.159952 14.473904 4.651807 -0.154541 C 7.941417 15.789540 3.073558 -0.227394 C 8.826759 15.715286 4.129180 0.000788 C 8.933380 11.960677 4.734749 0.634149 C 9.298941 16.990939 4.782346 0.631442 C 14.641452 7.398789 14.307454 0.276893 C 13.316296 8.636363 15.872744 0.000408 C 13.392455 7.741501 14.799920 -0.255241 C 13.742974 5.887044 12.665348 -0.066241 C 14.473904 9.159952 16.433307 -0.154541 C 15.789540 7.941417 14.855058 -0.227394 C 15.715286 8.826759 15.910680 0.000788 C 11.960677 8.933380 16.516249 0.634149 C 16.990939 9.298941 16.563846 0.631442 C 13.917948 2.121011 14.307454 0.276893 C 15.243104 0.883437 15.872744 0.000408 C 15.166945 1.778299 14.799920 -0.255241 C 14.816426 3.632756 12.665348 -0.066241 C 14.085496 0.359848 16.433307 -0.154541 C 12.769860 1.578383 14.855058 -0.227394 C 12.844114 0.693041 15.910680 0.000788 C 16.598723 0.586420 16.516249 0.634149 C 11.568461 0.220859 16.563846 0.631442 C 2.121011 14.641452 14.307454 0.276893 C 0.883437 13.316296 15.872744 0.000408 C 1.778299 13.392455 14.799920 -0.255241 C 3.632756 13.742974 12.665348 -0.066241 C 0.359848 14.473904 16.433307 -0.154541 C 1.578383 15.789540 14.855058 -0.227394 C 0.693041 15.715286 15.910680 0.000788 C 0.586420 11.960677 16.516249 0.634149 C 0.220859 16.990939 16.563846 0.631442 C 7.398789 13.917948 14.307454 0.276893 C 8.636363 15.243104 15.872744 0.000408 C 7.741501 15.166945 14.799920 -0.255241 C 5.887044 14.816426 12.665348 -0.066241 C 9.159952 14.085496 16.433307 -0.154541 C 7.941417 12.769860 14.855058 -0.227394 C 8.826759 12.844114 15.910680 0.000788 C 8.933380 16.598723 16.516249 0.634149 C 9.298941 11.568461 16.563846 0.631442 C 4.398148 16.918589 21.037046 0.276893 C 5.723304 18.156163 19.471756 0.000408 C 5.647145 17.261301 20.544580 -0.255241 C 5.296626 15.406844 22.679152 -0.066241 C 4.565696 18.679752 18.911193 -0.154541 C 3.250060 17.461217 20.489442 -0.227394 C 3.324314 18.346559 19.433820 0.000788 C 7.078923 18.453180 18.828251 0.634149 C 2.048661 18.818741 18.780654 0.631442 C 5.121652 11.640811 21.037046 0.276893 C 3.796496 10.403237 19.471756 0.000408 C 3.872655 11.298099 20.544580 -0.255241 C 4.223174 13.152556 22.679152 -0.066241 C 4.954104 9.879648 18.911193 -0.154541 C 6.269740 11.098183 20.489442 -0.227394 C 6.195486 10.212841 19.433820 0.000788 C 2.440877 10.106220 18.828251 0.634149 C 7.471139 9.740659 18.780654 0.631442 C 16.918589 5.121652 21.037046 0.276893 C 18.156163 3.796496 19.471756 0.000408 C 17.261301 3.872655 20.544580 -0.255241 C 15.406844 4.223174 22.679152 -0.066241 C 18.679752 4.954104 18.911193 -0.154541 C 17.461217 6.269740 20.489442 -0.227394 C 18.346559 6.195486 19.433820 0.000788 C 18.453180 2.440877 18.828251 0.634149 C 18.818741 7.471139 18.780654 0.631442 C 11.640811 4.398148 21.037046 0.276893 C 10.403237 5.723304 19.471756 0.000408 C 11.298099 5.647145 20.544580 -0.255241 C 13.152556 5.296626 22.679152 -0.066241 C 9.879648 4.565696 18.911193 -0.154541 C 11.098183 3.250060 20.489442 -0.227394 C 10.212841 3.324314 19.433820 0.000788 C 10.106220 7.078923 18.828251 0.634149 C 9.740659 2.048661 18.780654 0.631442 C 4.759900 14.279700 11.781500 0.082366 C 14.279700 4.759900 11.781500 0.082366 C 14.279700 4.759900 0.000000 0.082366 C 4.759900 14.279700 0.000000 0.082366 O 4.187379 12.572800 10.238124 -0.209097 O 8.070696 10.613244 7.586815 -0.574248 O 7.052458 9.345968 6.059461 -0.570652 O 0.982634 10.027777 7.574326 -0.582420 O 2.169753 9.083793 5.926801 -0.569368 O 5.332421 15.986600 10.238124 -0.209096 O 1.449104 17.946156 7.586815 -0.574248 O 2.467342 0.173832 6.059461 -0.570652 O 8.537166 18.531623 7.574326 -0.582420 O 7.350047 0.436007 5.926801 -0.569368 O 15.986600 4.187379 10.238124 -0.209096 O 17.946156 8.070696 7.586815 -0.574248 O 0.173832 7.052458 6.059461 -0.570652 O 18.531623 0.982634 7.574326 -0.582420 O 0.436007 2.169753 5.926801 -0.569368 O 12.572800 5.332421 10.238124 -0.209096 O 10.613244 1.449104 7.586815 -0.574248 O 9.345968 2.467342 6.059461 -0.570652 O 10.027777 8.537166 7.574326 -0.582420 O 9.083793 7.350047 5.926801 -0.569368 O 14.852221 3.053000 1.543377 -0.209097 O 10.968904 1.093444 4.194685 -0.574248 O 11.987142 18.865768 5.722039 -0.570652 O 18.056966 0.507977 4.207174 -0.582420 O 16.869847 18.603593 5.854699 -0.569368 O 13.707179 6.466800 1.543377 -0.209096 O 17.590496 8.426356 4.194685 -0.574248 O 16.572258 9.693632 5.722039 -0.570652 O 10.502434 9.011823 4.207174 -0.582420 O 11.689553 9.955807 5.854699 -0.569368 O 3.053000 13.707179 1.543377 -0.209096 O 1.093444 17.590496 4.194685 -0.574248 O 18.865768 16.572258 5.722039 -0.570652 O 0.507977 10.502434 4.207174 -0.582420 O 18.603593 11.689553 5.854699 -0.569368 O 6.466800 14.852221 1.543377 -0.209096 O 8.426356 10.968904 4.194685 -0.574248 O 9.693632 11.987142 5.722039 -0.570652 O 9.011823 18.056966 4.207174 -0.582420 O 9.955807 16.869847 5.854699 -0.569368 O 14.852221 6.466800 13.324876 -0.209096 O 10.968904 8.426356 15.976185 -0.574248 O 11.987142 9.693632 17.503539 -0.570652 O 18.056966 9.011823 15.988674 -0.582420 O 16.869847 9.955807 17.636199 -0.569368 O 13.707179 3.053000 13.324876 -0.209096 O 17.590496 1.093444 15.976185 -0.574248 O 16.572258 18.865768 17.503539 -0.570652 O 10.502434 0.507977 15.988674 -0.582420 O 11.689553 18.603593 17.636199 -0.569368 O 3.053000 14.852221 13.324876 -0.209096 O 1.093444 10.968904 15.976185 -0.574248 O 18.865768 11.987142 17.503539 -0.570652 O 0.507977 18.056966 15.988674 -0.582420 O 18.603593 16.869847 17.636199 -0.569368 O 6.466800 13.707179 13.324876 -0.209096 O 8.426356 17.590496 15.976185 -0.574248 O 9.693632 16.572258 17.503539 -0.570652 O 9.011823 10.502434 15.988674 -0.582420 O 9.955807 11.689553 17.636199 -0.569368 O 4.187379 15.986600 22.019623 -0.209096 O 8.070696 17.946156 19.368315 -0.574248 O 7.052458 0.173832 17.840961 -0.570652 O 0.982634 18.531623 19.355826 -0.582420 O 2.169753 0.436007 17.708301 -0.569368 O 5.332421 12.572800 22.019623 -0.209096 O 1.449104 10.613244 19.368315 -0.574248 O 2.467342 9.345968 17.840961 -0.570652 O 8.537166 10.027777 19.355826 -0.582420 O 7.350047 9.083793 17.708301 -0.569368 O 15.986600 5.332421 22.019623 -0.209096 O 17.946156 1.449104 19.368315 -0.574248 O 0.173832 2.467342 17.840961 -0.570652 O 18.531623 8.537166 19.355826 -0.582420 O 0.436007 7.350047 17.708301 -0.569368 O 12.572800 4.187379 22.019623 -0.209096 O 10.613244 8.070696 19.368315 -0.574248 O 9.345968 7.052458 17.840961 -0.570652 O 10.027777 0.982634 19.355826 -0.582420 O 9.083793 2.169753 17.708301 -0.569368 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 10.035392 10.450075 6.975355 1.049538 70.281302 0.12270608E+04 0.35147583E+05 14.201388 11.610168 0.347461 2.026294 0.996675 41.054070 106.428911 0.519080 0.411948 -1.135206 0.102182 0.099050 0.176998 0.227113 0.051594 0.084268 0.082615 -0.015402 0.218349 -0.091353 -0.074163 0.165516 17.813569 19.249671 -5.986563 -3.026558 20.613181 -3.586569 13.577856 -0.000002 2 Zn 18.524008 18.109325 6.975355 1.049538 70.281303 0.12270608E+04 0.35147583E+05 14.201388 11.610168 0.347461 2.026294 0.996675 41.054070 106.428911 0.519080 0.411948 -1.135206 -0.102182 -0.099050 0.176998 0.227113 0.051594 -0.084268 -0.082615 -0.015402 0.218349 -0.091353 -0.074163 0.165516 17.813570 19.249672 -5.986564 3.026558 20.613182 3.586569 13.577856 -0.000002 3 Zn 18.109325 10.035392 6.975355 1.049538 70.281307 0.12270609E+04 0.35147586E+05 14.201389 11.610169 0.347461 2.026294 0.996675 41.054071 106.428915 0.519080 0.411948 -1.135206 -0.099050 0.102182 0.176998 0.227113 -0.051594 -0.082615 0.084268 0.015402 0.218349 -0.091353 -0.074163 0.165516 17.813571 20.613182 5.986564 3.586569 19.249673 -3.026559 13.577856 -0.000002 4 Zn 10.450075 18.524008 6.975355 1.049538 70.281302 0.12270608E+04 0.35147583E+05 14.201388 11.610168 0.347461 2.026294 0.996675 41.054070 106.428911 0.519080 0.411948 -1.135206 0.099050 -0.102182 0.176998 0.227113 -0.051594 0.082615 -0.084268 0.015402 0.218349 -0.091353 -0.074163 0.165516 17.813569 20.613182 5.986563 -3.586569 19.249671 3.026558 13.577855 -0.000002 5 Zn 9.004208 0.930275 4.806145 1.049538 70.281299 0.12270607E+04 0.35147580E+05 14.201387 11.610168 0.347461 2.026294 0.996675 41.054070 106.428909 0.519080 0.411948 -1.135206 -0.102182 0.099050 -0.176998 0.227113 -0.051594 0.084268 -0.082615 -0.015402 0.218349 -0.091353 -0.074163 0.165516 17.813569 19.249671 5.986563 -3.026558 20.613181 3.586569 13.577855 -0.000002 6 Zn 0.515592 8.589525 4.806145 1.049538 70.281294 0.12270606E+04 0.35147577E+05 14.201386 11.610167 0.347461 2.026294 0.996675 41.054070 106.428907 0.519080 0.411948 -1.135206 0.102182 -0.099050 -0.176998 0.227113 -0.051594 -0.084268 0.082615 -0.015402 0.218349 -0.091353 -0.074163 0.165516 17.813567 19.249669 5.986562 3.026558 20.613180 -3.586569 13.577854 -0.000002 7 Zn 0.930275 0.515592 4.806145 1.049538 70.281295 0.12270606E+04 0.35147577E+05 14.201386 11.610167 0.347461 2.026294 0.996675 41.054070 106.428907 0.519080 0.411948 -1.135206 0.099050 0.102182 -0.176998 0.227113 0.051594 -0.082615 -0.084268 0.015402 0.218349 -0.091353 -0.074163 0.165516 17.813568 20.613179 -5.986563 3.586568 19.249669 3.026558 13.577854 -0.000002 8 Zn 8.589525 9.004208 4.806145 1.049538 70.281309 0.12270609E+04 0.35147588E+05 14.201389 11.610169 0.347461 2.026294 0.996675 41.054072 106.428918 0.519080 0.411948 -1.135206 -0.099050 -0.102182 -0.176998 0.227113 0.051594 0.082615 0.084268 0.015402 0.218349 -0.091353 -0.074163 0.165516 17.813571 20.613183 -5.986564 -3.586569 19.249673 -3.026559 13.577856 -0.000002 9 Zn 9.004208 8.589525 16.587645 1.049538 70.281300 0.12270607E+04 0.35147581E+05 14.201388 11.610168 0.347461 2.026294 0.996675 41.054070 106.428910 0.519080 0.411948 -1.135206 -0.102182 -0.099050 -0.176998 0.227113 0.051594 0.084268 0.082615 -0.015402 0.218349 -0.091353 -0.074163 0.165516 17.813569 19.249671 -5.986563 -3.026558 20.613181 -3.586569 13.577855 -0.000002 10 Zn 0.515592 0.930275 16.587645 1.049538 70.281305 0.12270608E+04 0.35147585E+05 14.201388 11.610168 0.347461 2.026294 0.996675 41.054071 106.428914 0.519080 0.411948 -1.135206 0.102182 0.099050 -0.176998 0.227113 0.051594 -0.084268 -0.082615 -0.015402 0.218349 -0.091353 -0.074163 0.165516 17.813570 19.249672 -5.986564 3.026558 20.613183 3.586569 13.577856 -0.000002 11 Zn 0.930275 9.004208 16.587645 1.049538 70.281304 0.12270608E+04 0.35147584E+05 14.201388 11.610168 0.347461 2.026294 0.996675 41.054070 106.428912 0.519080 0.411948 -1.135206 0.099050 -0.102182 -0.176998 0.227113 -0.051594 -0.082615 0.084268 0.015402 0.218349 -0.091353 -0.074163 0.165516 17.813570 20.613182 5.986564 3.586569 19.249672 -3.026559 13.577856 -0.000002 12 Zn 8.589525 0.515592 16.587645 1.049538 70.281308 0.12270609E+04 0.35147586E+05 14.201389 11.610169 0.347461 2.026294 0.996675 41.054071 106.428915 0.519080 0.411948 -1.135206 -0.099050 0.102182 -0.176998 0.227113 -0.051594 0.082615 -0.084268 0.015402 0.218349 -0.091353 -0.074163 0.165516 17.813571 20.613183 5.986564 -3.586569 19.249673 3.026559 13.577856 -0.000002 13 Zn 10.035392 18.109325 18.756855 1.049538 70.281298 0.12270607E+04 0.35147580E+05 14.201387 11.610168 0.347461 2.026294 0.996675 41.054069 106.428907 0.519080 0.411948 -1.135206 0.102182 -0.099050 0.176998 0.227113 -0.051594 0.084268 -0.082615 -0.015402 0.218349 -0.091353 -0.074163 0.165516 17.813569 19.249670 5.986563 -3.026558 20.613180 3.586569 13.577855 -0.000002 14 Zn 18.524008 10.450075 18.756855 1.049538 70.281304 0.12270608E+04 0.35147584E+05 14.201388 11.610168 0.347461 2.026294 0.996675 41.054070 106.428912 0.519080 0.411948 -1.135206 -0.102182 0.099050 0.176998 0.227113 -0.051594 -0.084268 0.082615 -0.015402 0.218349 -0.091353 -0.074163 0.165516 17.813570 19.249672 5.986564 3.026558 20.613182 -3.586569 13.577856 -0.000002 15 Zn 18.109325 18.524008 18.756855 1.049538 70.281293 0.12270606E+04 0.35147575E+05 14.201386 11.610167 0.347461 2.026294 0.996675 41.054069 106.428904 0.519080 0.411948 -1.135206 -0.099050 -0.102182 0.176998 0.227113 0.051594 -0.082615 -0.084268 0.015402 0.218349 -0.091353 -0.074163 0.165516 17.813567 20.613179 -5.986563 3.586568 19.249669 3.026558 13.577854 -0.000002 16 Zn 10.450075 10.035392 18.756855 1.049538 70.281303 0.12270608E+04 0.35147584E+05 14.201388 11.610168 0.347461 2.026294 0.996675 41.054070 106.428912 0.519080 0.411948 -1.135206 0.099050 0.102182 0.176998 0.227113 0.051594 0.082615 0.084268 0.015402 0.218349 -0.091353 -0.074163 0.165516 17.813570 20.613182 -5.986563 -3.586569 19.249672 -3.026559 13.577856 -0.000002 17 H 6.420153 11.657947 9.137731 0.133740 1.106194 0.82688690E+01 0.81102045E+02 1.698499 1.626971 -1.225857 2.302408 0.996153 3.425496 9.301794 0.520207 1.200451 -0.727006 0.032708 0.011020 0.012704 0.036779 0.005672 0.007895 0.007462 0.013570 -0.005291 -0.011583 -0.004105 0.015688 1.724108 1.905097 0.124641 0.129064 1.577164 0.324240 1.690064 0.000000 18 H 5.749959 12.488074 11.439837 0.094241 1.303783 0.10382233E+02 0.10688200E+03 1.854318 1.788847 -0.962262 2.401718 0.997815 3.533099 9.560541 0.514761 1.155811 -0.740177 0.013125 -0.026981 0.019764 0.035929 0.001062 -0.001758 -0.008694 -0.009711 -0.033773 -0.014420 0.000692 0.013728 1.905080 1.676874 -0.232780 0.327634 1.873814 -0.154753 2.164551 0.000000 19 H 5.927027 13.504788 10.249905 0.098188 1.263134 0.10161406E+02 0.10448670E+03 1.847292 1.794709 -0.950232 2.414388 0.997442 3.544067 9.717293 0.501111 1.188681 -0.731919 0.021840 0.012992 -0.025236 0.035814 0.005038 0.001305 0.000094 0.023326 0.021450 -0.016281 0.006509 0.009772 1.892160 1.722240 0.142282 -0.349359 1.831626 -0.058920 2.122616 0.000000 20 H 4.622815 9.302749 6.402067 0.129032 1.187067 0.89798169E+01 0.89774513E+02 1.773413 1.692221 -1.309259 2.265635 0.995371 3.457598 9.432496 0.512322 1.195853 -0.728803 0.001836 -0.025785 -0.030807 0.040216 -0.000805 -0.001646 0.011404 -0.010474 0.012061 -0.008183 -0.006987 0.015170 1.794347 1.776192 -0.018074 -0.042946 1.733075 0.410482 1.873774 -0.000001 21 H 2.418029 11.332370 9.055261 0.140190 1.158761 0.86838582E+01 0.85862506E+02 1.738248 1.659400 -1.164691 2.342079 0.996624 3.304453 8.887470 0.520948 1.189107 -0.731780 -0.032409 0.008658 0.013293 0.036083 -0.006102 -0.008797 0.004736 0.010590 -0.002418 -0.008033 -0.006808 0.014841 1.759426 2.146692 -0.025628 -0.127710 1.501944 0.194743 1.629642 0.000000 22 H 3.099647 16.901453 9.137731 0.133740 1.106194 0.82688690E+01 0.81102046E+02 1.698499 1.626971 -1.225857 2.302408 0.996153 3.425496 9.301794 0.520207 1.200451 -0.727006 -0.032708 -0.011020 0.012704 0.036779 0.005672 -0.007895 -0.007462 0.013570 -0.005291 -0.011583 -0.004105 0.015688 1.724108 1.905097 0.124641 -0.129064 1.577164 -0.324240 1.690064 0.000000 23 H 3.769841 16.071326 11.439837 0.094241 1.303783 0.10382231E+02 0.10688197E+03 1.854318 1.788847 -0.962262 2.401718 0.997815 3.533099 9.560540 0.514761 1.155811 -0.740177 -0.013125 0.026981 0.019764 0.035929 0.001062 0.001758 0.008694 -0.009711 -0.033773 -0.014420 0.000692 0.013728 1.905080 1.676874 -0.232780 -0.327634 1.873814 0.154753 2.164551 0.000000 24 H 3.592773 15.054612 10.249905 0.098188 1.263134 0.10161406E+02 0.10448670E+03 1.847292 1.794709 -0.950232 2.414388 0.997442 3.544067 9.717293 0.501111 1.188681 -0.731919 -0.021840 -0.012992 -0.025236 0.035814 0.005038 -0.001305 -0.000094 0.023326 0.021450 -0.016281 0.006509 0.009772 1.892160 1.722240 0.142282 0.349359 1.831626 0.058920 2.122616 0.000000 25 H 4.896985 0.217051 6.402067 0.129032 1.187067 0.89798198E+01 0.89774548E+02 1.773413 1.692221 -1.309259 2.265635 0.995371 3.457599 9.432499 0.512322 1.195853 -0.728803 -0.001836 0.025785 -0.030807 0.040216 -0.000805 0.001646 -0.011404 -0.010474 0.012061 -0.008183 -0.006987 0.015170 1.794347 1.776193 -0.018074 0.042946 1.733075 -0.410482 1.873774 -0.000001 26 H 7.101771 17.227030 9.055261 0.140190 1.158761 0.86838582E+01 0.85862506E+02 1.738248 1.659400 -1.164691 2.342079 0.996624 3.304453 8.887470 0.520948 1.189107 -0.731780 0.032409 -0.008658 0.013293 0.036083 -0.006102 0.008797 -0.004736 0.010590 -0.002418 -0.008033 -0.006808 0.014841 1.759426 2.146692 -0.025628 0.127710 1.501944 -0.194743 1.629642 0.000000 27 H 16.901453 6.420153 9.137731 0.133740 1.106194 0.82688690E+01 0.81102048E+02 1.698499 1.626971 -1.225857 2.302408 0.996153 3.425496 9.301795 0.520206 1.200452 -0.727006 -0.011020 0.032708 0.012704 0.036779 -0.005672 -0.007462 0.007895 -0.013570 -0.005291 -0.011583 -0.004105 0.015688 1.724109 1.577164 -0.124641 -0.324240 1.905098 0.129064 1.690064 0.000000 28 H 16.071326 5.749959 11.439837 0.094241 1.303783 0.10382233E+02 0.10688199E+03 1.854318 1.788847 -0.962262 2.401718 0.997815 3.533099 9.560540 0.514761 1.155811 -0.740177 0.026981 0.013125 0.019764 0.035929 -0.001062 0.008694 -0.001758 0.009711 -0.033773 -0.014420 0.000692 0.013728 1.905080 1.873814 0.232780 0.154753 1.676874 0.327634 2.164551 0.000000 29 H 15.054612 5.927027 10.249905 0.098188 1.263134 0.10161406E+02 0.10448670E+03 1.847292 1.794709 -0.950232 2.414388 0.997442 3.544067 9.717293 0.501111 1.188681 -0.731919 -0.012992 0.021840 -0.025236 0.035814 -0.005038 -0.000094 0.001305 -0.023326 0.021450 -0.016281 0.006509 0.009772 1.892160 1.831626 -0.142282 0.058920 1.722240 -0.349359 2.122616 0.000000 30 H 0.217051 4.622815 6.402067 0.129032 1.187067 0.89798200E+01 0.89774553E+02 1.773413 1.692221 -1.309259 2.265634 0.995371 3.457599 9.432500 0.512322 1.195853 -0.728803 0.025785 0.001836 -0.030807 0.040216 0.000805 -0.011404 -0.001646 0.010474 0.012061 -0.008183 -0.006987 0.015170 1.794347 1.733075 0.018074 -0.410483 1.776193 -0.042946 1.873774 -0.000001 31 H 17.227030 2.418029 9.055261 0.140190 1.158761 0.86838547E+01 0.85862466E+02 1.738248 1.659400 -1.164691 2.342079 0.996624 3.304452 8.887468 0.520948 1.189107 -0.731780 -0.008658 -0.032409 0.013293 0.036083 0.006102 -0.004736 -0.008797 -0.010590 -0.002418 -0.008033 -0.006808 0.014841 1.759426 1.501944 0.025628 -0.194743 2.146692 -0.127710 1.629642 0.000000 32 H 11.657947 3.099647 9.137731 0.133740 1.106194 0.82688690E+01 0.81102045E+02 1.698499 1.626971 -1.225857 2.302408 0.996153 3.425496 9.301794 0.520207 1.200451 -0.727006 0.011020 -0.032708 0.012704 0.036779 -0.005672 0.007462 -0.007895 -0.013570 -0.005291 -0.011583 -0.004105 0.015688 1.724108 1.577164 -0.124641 0.324240 1.905097 -0.129064 1.690064 0.000000 33 H 12.488074 3.769841 11.439837 0.094241 1.303783 0.10382231E+02 0.10688196E+03 1.854318 1.788846 -0.962262 2.401718 0.997815 3.533099 9.560539 0.514761 1.155811 -0.740177 -0.026981 -0.013125 0.019764 0.035929 -0.001062 -0.008694 0.001758 0.009711 -0.033773 -0.014420 0.000692 0.013728 1.905079 1.873814 0.232780 -0.154753 1.676874 -0.327634 2.164550 0.000000 34 H 13.504788 3.592773 10.249905 0.098188 1.263134 0.10161406E+02 0.10448670E+03 1.847292 1.794709 -0.950232 2.414388 0.997442 3.544067 9.717293 0.501111 1.188681 -0.731919 0.012992 -0.021840 -0.025236 0.035814 -0.005038 0.000094 -0.001305 -0.023326 0.021450 -0.016281 0.006509 0.009772 1.892160 1.831626 -0.142281 -0.058920 1.722240 0.349359 2.122616 0.000000 35 H 9.302749 4.896985 6.402067 0.129032 1.187067 0.89798211E+01 0.89774564E+02 1.773413 1.692221 -1.309259 2.265635 0.995371 3.457599 9.432499 0.512322 1.195853 -0.728803 -0.025785 -0.001836 -0.030807 0.040216 0.000805 0.011404 0.001646 0.010474 0.012061 -0.008183 -0.006987 0.015170 1.794347 1.733075 0.018074 0.410483 1.776193 0.042946 1.873774 -0.000001 36 H 11.332370 7.101771 9.055261 0.140190 1.158761 0.86838582E+01 0.85862506E+02 1.738248 1.659400 -1.164691 2.342079 0.996624 3.304453 8.887470 0.520948 1.189107 -0.731780 0.008658 0.032409 0.013293 0.036083 0.006102 0.004736 0.008797 -0.010590 -0.002418 -0.008033 -0.006808 0.014841 1.759426 1.501944 0.025628 0.194743 2.146692 0.127710 1.629642 0.000000 37 H 12.619447 2.138147 2.643769 0.133740 1.106194 0.82688690E+01 0.81102046E+02 1.698499 1.626971 -1.225857 2.302408 0.996153 3.425496 9.301794 0.520207 1.200451 -0.727006 -0.032708 0.011020 -0.012704 0.036779 -0.005672 0.007895 -0.007462 0.013570 -0.005291 -0.011583 -0.004105 0.015688 1.724108 1.905097 -0.124641 0.129064 1.577164 -0.324240 1.690064 0.000000 38 H 13.289641 2.968274 0.341664 0.094241 1.303783 0.10382228E+02 0.10688194E+03 1.854318 1.788847 -0.962262 2.401718 0.997815 3.533099 9.560541 0.514761 1.155811 -0.740177 -0.013125 -0.026981 -0.019764 0.035929 -0.001062 -0.001758 0.008694 -0.009711 -0.033773 -0.014420 0.000692 0.013728 1.905080 1.676874 0.232780 0.327633 1.873815 0.154753 2.164550 0.000000 39 H 13.112573 3.984988 1.531595 0.098188 1.263134 0.10161406E+02 0.10448670E+03 1.847292 1.794709 -0.950232 2.414388 0.997442 3.544067 9.717293 0.501111 1.188681 -0.731919 -0.021840 0.012992 0.025236 0.035814 -0.005038 0.001305 -0.000094 0.023326 0.021450 -0.016281 0.006509 0.009772 1.892160 1.722240 -0.142282 -0.349359 1.831626 0.058920 2.122616 0.000000 40 H 14.416785 18.822549 5.379433 0.129032 1.187067 0.89798175E+01 0.89774528E+02 1.773414 1.692221 -1.309259 2.265635 0.995371 3.457598 9.432499 0.512321 1.195854 -0.728803 -0.001836 -0.025785 0.030807 0.040216 0.000805 -0.001646 -0.011404 -0.010474 0.012061 -0.008183 -0.006987 0.015170 1.794348 1.776193 0.018074 -0.042946 1.733075 -0.410483 1.873775 -0.000001 41 H 16.621571 1.812570 2.726239 0.140190 1.158761 0.86838542E+01 0.85862457E+02 1.738247 1.659400 -1.164691 2.342079 0.996624 3.304452 8.887467 0.520948 1.189107 -0.731780 0.032409 0.008658 -0.013293 0.036083 0.006102 -0.008797 -0.004736 0.010590 -0.002418 -0.008033 -0.006808 0.014841 1.759426 2.146691 0.025628 -0.127710 1.501944 -0.194743 1.629642 0.000000 42 H 15.939953 7.381653 2.643769 0.133739 1.106194 0.82688687E+01 0.81102043E+02 1.698499 1.626971 -1.225857 2.302408 0.996153 3.425496 9.301794 0.520206 1.200452 -0.727006 0.032708 -0.011020 -0.012704 0.036779 -0.005672 -0.007895 0.007462 0.013570 -0.005291 -0.011583 -0.004105 0.015688 1.724109 1.905098 -0.124641 -0.129064 1.577164 0.324240 1.690064 0.000000 43 H 15.269759 6.551526 0.341664 0.094241 1.303783 0.10382226E+02 0.10688191E+03 1.854318 1.788846 -0.962262 2.401718 0.997815 3.533099 9.560540 0.514761 1.155811 -0.740177 0.013125 0.026981 -0.019764 0.035929 -0.001062 0.001758 -0.008694 -0.009711 -0.033773 -0.014420 0.000692 0.013728 1.905079 1.676874 0.232780 -0.327633 1.873814 -0.154753 2.164550 0.000000 44 H 15.446827 5.534812 1.531595 0.098188 1.263134 0.10161406E+02 0.10448671E+03 1.847292 1.794709 -0.950232 2.414388 0.997442 3.544067 9.717294 0.501110 1.188681 -0.731919 0.021840 -0.012992 0.025236 0.035814 -0.005038 -0.001305 0.000094 0.023326 0.021450 -0.016281 0.006509 0.009772 1.892161 1.722240 -0.142282 0.349359 1.831626 -0.058920 2.122616 0.000000 45 H 14.142615 9.736851 5.379433 0.129032 1.187067 0.89798213E+01 0.89774569E+02 1.773414 1.692221 -1.309259 2.265634 0.995371 3.457599 9.432500 0.512322 1.195853 -0.728803 0.001836 0.025785 0.030807 0.040216 0.000805 0.001646 0.011404 -0.010474 0.012061 -0.008183 -0.006987 0.015170 1.794348 1.776193 0.018074 0.042946 1.733075 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2.666514 6.946471 -2.425633 8.645488 -0.000001 310 O 5.332421 12.572800 22.019623 -0.209096 31.535372 0.32878942E+03 0.69529602E+04 8.027303 5.497844 0.482694 2.280256 0.999509 22.298871 54.039746 0.840148 0.344745 -1.156648 -0.180669 -0.020567 -0.017296 0.182656 -0.064310 -0.068550 0.123337 -0.010777 0.058838 -0.116361 -0.061023 0.177384 11.199134 6.171932 -1.861182 -2.065541 12.384117 8.976437 15.041352 0.000000 311 O 1.449104 10.613244 19.368315 -0.574248 29.810297 0.45804182E+03 0.10555394E+05 7.511558 6.499437 0.559049 2.226586 0.998982 27.102867 69.249708 0.768527 0.345842 -1.152221 0.033147 -0.008592 0.004242 0.034504 -0.023653 -0.044406 -0.047707 -0.005003 -0.089350 -0.085249 0.037302 0.047947 8.375667 13.429557 0.297998 1.014475 5.717953 0.549334 5.979490 0.000000 312 O 2.467342 9.345968 17.840961 -0.570652 30.336475 0.45629266E+03 0.10500021E+05 7.605198 6.473014 0.535776 2.219968 0.999010 27.004742 68.842171 0.772963 0.344351 -1.154017 0.021442 -0.000500 0.032203 0.038692 0.016740 0.003805 -0.000320 -0.112439 0.126221 -0.079815 0.037610 0.042204 8.705003 9.847866 2.409375 3.477890 7.409191 2.686894 8.857953 -0.000001 313 O 8.537166 10.027777 19.355826 -0.582420 32.011025 0.47817718E+03 0.11146430E+05 7.935847 6.658435 0.477639 2.196251 0.998857 27.395496 70.562279 0.755740 0.347686 -1.149878 -0.037651 -0.010003 0.005651 0.039364 0.024489 0.042767 -0.048988 -0.005696 -0.122390 -0.089894 0.040022 0.049872 9.234485 15.562981 -1.720146 -1.036451 5.899762 0.330550 6.240713 0.000000 314 O 7.350047 9.083793 17.708301 -0.569368 28.558374 0.44253062E+03 0.10100321E+05 7.265974 6.355612 0.620724 2.247393 0.999189 26.943867 68.288331 0.783992 0.342297 -1.156356 -0.016455 0.002965 0.028329 0.032895 -0.000954 -0.010976 0.004498 -0.118300 0.129486 -0.081698 0.035230 0.046468 8.100916 8.710787 -1.988200 -2.666514 6.946472 2.425633 8.645489 -0.000001 315 O 15.986600 5.332421 22.019623 -0.209096 31.535371 0.32878940E+03 0.69529597E+04 8.027302 5.497844 0.482694 2.280256 0.999509 22.298870 54.039744 0.840148 0.344745 -1.156648 0.020567 -0.180669 -0.017296 0.182656 0.064310 -0.123337 -0.068550 0.010777 0.058838 -0.116361 -0.061023 0.177384 11.199134 12.384117 1.861182 -8.976437 6.171932 -2.065541 15.041352 0.000000 316 O 17.946156 1.449104 19.368315 -0.574248 29.810295 0.45804178E+03 0.10555392E+05 7.511558 6.499436 0.559049 2.226586 0.998982 27.102867 69.249706 0.768527 0.345842 -1.152221 0.008592 0.033147 0.004242 0.034504 0.023653 0.047707 -0.044406 0.005003 -0.089350 -0.085249 0.037302 0.047947 8.375666 5.717953 -0.297998 -0.549334 13.429556 1.014475 5.979489 0.000000 317 O 0.173832 2.467342 17.840961 -0.570652 30.336474 0.45629264E+03 0.10500020E+05 7.605198 6.473014 0.535776 2.219968 0.999010 27.004742 68.842170 0.772963 0.344351 -1.154017 0.000500 0.021442 0.032203 0.038692 -0.016740 0.000320 0.003805 0.112439 0.126220 -0.079815 0.037610 0.042204 8.705003 7.409191 -2.409375 -2.686894 9.847866 3.477890 8.857953 -0.000001 318 O 18.531623 8.537166 19.355826 -0.582420 32.011024 0.47817716E+03 0.11146430E+05 7.935847 6.658435 0.477639 2.196251 0.998857 27.395495 70.562277 0.755740 0.347686 -1.149878 0.010003 -0.037651 0.005651 0.039364 -0.024489 0.048988 0.042767 0.005696 -0.122390 -0.089894 0.040022 0.049872 9.234485 5.899762 1.720146 -0.330550 15.562981 -1.036451 6.240713 0.000000 319 O 0.436007 7.350047 17.708301 -0.569368 28.558373 0.44253059E+03 0.10100320E+05 7.265974 6.355611 0.620724 2.247393 0.999189 26.943866 68.288328 0.783992 0.342297 -1.156356 -0.002965 -0.016455 0.028329 0.032895 0.000954 -0.004498 -0.010976 0.118300 0.129486 -0.081698 0.035230 0.046468 8.100916 6.946472 1.988200 -2.425633 8.710787 -2.666514 8.645489 -0.000001 320 O 12.572800 4.187379 22.019623 -0.209096 31.535374 0.32878944E+03 0.69529607E+04 8.027303 5.497844 0.482694 2.280256 0.999509 22.298871 54.039747 0.840148 0.344745 -1.156648 -0.020567 0.180669 -0.017296 0.182656 0.064310 0.123337 0.068550 0.010777 0.058838 -0.116361 -0.061023 0.177384 11.199134 12.384118 1.861182 8.976437 6.171932 2.065541 15.041353 0.000000 321 O 10.613244 8.070696 19.368315 -0.574248 29.810298 0.45804183E+03 0.10555394E+05 7.511559 6.499437 0.559049 2.226586 0.998982 27.102867 69.249708 0.768527 0.345842 -1.152221 -0.008592 -0.033147 0.004242 0.034504 0.023653 -0.047707 0.044406 0.005003 -0.089350 -0.085249 0.037302 0.047947 8.375667 5.717953 -0.297998 0.549334 13.429557 -1.014475 5.979490 0.000000 322 O 9.345968 7.052458 17.840961 -0.570652 30.336475 0.45629266E+03 0.10500021E+05 7.605198 6.473014 0.535776 2.219968 0.999010 27.004743 68.842172 0.772963 0.344351 -1.154017 -0.000500 -0.021442 0.032203 0.038692 -0.016740 -0.000320 -0.003805 0.112439 0.126220 -0.079815 0.037610 0.042204 8.705003 7.409191 -2.409375 2.686894 9.847866 -3.477890 8.857953 -0.000001 323 O 10.027777 0.982634 19.355826 -0.582420 32.011026 0.47817720E+03 0.11146431E+05 7.935847 6.658435 0.477639 2.196251 0.998857 27.395496 70.562280 0.755740 0.347686 -1.149878 -0.010003 0.037651 0.005651 0.039364 -0.024489 -0.048988 -0.042767 0.005696 -0.122390 -0.089894 0.040022 0.049872 9.234485 5.899762 1.720147 0.330550 15.562981 1.036452 6.240713 0.000000 324 O 9.083793 2.169753 17.708301 -0.569368 28.558371 0.44253057E+03 0.10100320E+05 7.265973 6.355611 0.620724 2.247393 0.999189 26.943866 68.288327 0.783992 0.342297 -1.156356 0.002965 0.016455 0.028329 0.032895 0.000954 0.004498 0.010976 0.118300 0.129486 -0.081698 0.035230 0.046468 8.100915 6.946471 1.988200 2.425633 8.710786 2.666514 8.645489 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000002 The total net atomic charge of the unit cell is -0.000011 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= 952144 The rms potential error without charges in kcal/mol is= 5.37997 The rms potential error with partial charges in kcal/mol is= 1.04413 The RRMSE value at monopole order= 0.19408 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.05475 The RRMSE value at monopole order with cloud penetration is= 0.19605 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.37406 The RRMSE value at dipole order= 0.06953 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.36770 The RRMSE value at dipole order with cloud penetration= 0.06835 ****************************************************** 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.