220 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.161300 0.000000 0.000000 }, { 0.000000 15.676400 0.000000 }, { 0.000000 0.000000 16.134500 }] Zn 8.785954 8.070367 5.038643 0.863777 Zn 9.147775 8.925985 11.646366 0.875766 Zn 12.455996 7.606033 13.105893 0.863777 Zn 12.094175 6.750415 3.579116 0.875766 Zn 5.375346 0.232167 3.028607 0.863777 Zn 5.013525 1.087785 12.555384 0.875766 Zn 1.705304 15.444233 11.095857 0.863777 Zn 2.067125 14.588615 4.488134 0.875766 Zn 5.375346 7.606033 11.095857 0.863777 Zn 5.013525 6.750415 4.488134 0.875766 Zn 1.705304 8.070367 3.028607 0.863777 Zn 2.067125 8.925985 12.555384 0.875766 Zn 8.785954 15.444233 13.105893 0.863777 Zn 9.147775 14.588615 3.579116 0.875766 Zn 12.455996 0.232167 5.038643 0.863777 Zn 12.094175 1.087785 11.646366 0.875766 Zn 0.000000 7.838200 8.067250 1.091687 Zn 7.080650 7.838200 0.000000 1.091687 Zn 0.000000 0.000000 0.000000 1.091686 Zn 7.080650 0.000000 8.067250 1.091687 H 10.129578 11.445340 4.825829 0.093645 H 7.831199 8.993551 8.377032 0.085351 H 4.881400 12.875027 2.158796 0.417366 H 11.112372 4.231060 12.893079 0.093645 H 13.410751 6.682849 0.309782 0.085351 H 2.199250 2.801373 10.226046 0.417366 H 4.031722 3.607140 3.241421 0.093645 H 6.330101 1.155351 15.824718 0.085351 H 9.279900 5.036827 5.908454 0.417366 H 3.048928 12.069260 11.308671 0.093645 H 0.750549 14.521049 7.757468 0.085351 H 11.962050 10.639573 13.975704 0.417366 H 4.031722 4.231060 11.308671 0.093645 H 6.330101 6.682849 7.757468 0.085351 H 9.279900 2.801373 13.975704 0.417366 H 3.048928 11.445340 3.241421 0.093645 H 0.750549 8.993551 15.824718 0.085351 H 11.962050 12.875027 5.908454 0.417366 H 10.129578 12.069260 12.893079 0.093645 H 7.831199 14.521049 0.309782 0.085351 H 4.881400 10.639573 10.226046 0.417366 H 11.112372 3.607140 4.825829 0.093645 H 13.410751 1.155351 8.377032 0.085351 H 2.199250 5.036827 2.158796 0.417366 C 7.431850 11.948552 3.541523 -0.037946 C 7.382286 10.605085 3.888414 0.029124 C 9.268571 11.392040 4.477324 0.202794 C 6.423566 12.831133 2.934866 0.618364 C 6.293282 9.608066 3.769019 0.568497 C 10.514765 7.805280 7.633232 -0.034732 C 10.633720 8.023182 8.998211 -0.024638 C 8.696454 8.651805 8.357671 0.187421 C 11.429585 7.251903 6.578036 0.614848 C 11.709979 7.778630 10.024365 0.613652 C 13.810100 3.727848 11.608773 -0.037946 C 13.859664 5.071315 11.955665 0.029124 C 11.973379 4.284360 12.544574 0.202794 C 0.657084 2.845267 11.002116 0.618364 C 0.787368 6.068334 11.836269 0.568497 C 10.727185 7.871120 15.700482 -0.034732 C 10.608230 7.653218 0.930961 -0.024638 C 12.545496 7.024595 0.290421 0.187422 C 9.812365 8.424497 14.645286 0.614848 C 9.531971 7.897770 1.957115 0.613652 C 6.729450 4.110352 4.525727 -0.037946 C 6.779014 2.766885 4.178835 0.029124 C 4.892729 3.553840 3.589926 0.202794 C 7.737734 4.992933 5.132384 0.618364 C 7.868018 1.769866 4.298231 0.568497 C 3.646535 -0.032920 0.434018 -0.034732 C 3.527580 0.184982 15.203539 -0.024638 C 5.464846 0.813605 15.844079 0.187421 C 2.731715 15.090103 1.489214 0.614848 C 2.451321 15.616830 14.177385 0.613652 C 0.351200 11.566048 12.592977 -0.037946 C 0.301636 12.909515 12.246086 0.029124 C 2.187921 12.122560 11.657176 0.202794 C 13.504216 10.683467 13.199634 0.618364 C 13.373932 13.906534 12.365481 0.568497 C 3.434115 0.032920 8.501268 -0.034732 C 3.553070 15.491418 7.136289 -0.024638 C 1.615804 14.862795 7.776829 0.187422 C 4.348935 0.586297 9.556464 0.614848 C 4.629329 0.059570 6.110135 0.613652 C 6.729450 3.727848 12.592977 -0.037946 C 6.779014 5.071315 12.246086 0.029124 C 4.892729 4.284360 11.657176 0.202794 C 7.737734 2.845267 13.199634 0.618364 C 7.868018 6.068334 12.365481 0.568497 C 3.646535 7.871120 8.501268 -0.034732 C 3.527580 7.653218 7.136289 -0.024638 C 5.464846 7.024595 7.776829 0.187422 C 2.731715 8.424497 9.556464 0.614848 C 2.451321 7.897770 6.110135 0.613652 C 0.351200 11.948552 4.525727 -0.037946 C 0.301636 10.605085 4.178835 0.029124 C 2.187921 11.392040 3.589926 0.202794 C 13.504216 12.831133 5.132384 0.618364 C 13.373932 9.608066 4.298231 0.568497 C 3.434115 7.805280 0.434018 -0.034732 C 3.553070 8.023182 15.203539 -0.024638 C 1.615804 8.651805 15.844079 0.187422 C 4.348935 7.251903 1.489214 0.614848 C 4.629329 7.778630 14.177385 0.613652 C 7.431850 11.566048 11.608773 -0.037946 C 7.382286 12.909515 11.955665 0.029124 C 9.268571 12.122560 12.544574 0.202794 C 6.423566 10.683467 11.002116 0.618364 C 6.293282 13.906534 11.836269 0.568497 C 10.514765 0.032920 15.700482 -0.034732 C 10.633720 15.491418 0.930961 -0.024638 C 8.696454 14.862795 0.290421 0.187422 C 11.429585 0.586297 14.645286 0.614848 C 11.709979 0.059570 1.957115 0.613652 C 13.810100 4.110352 3.541523 -0.037946 C 13.859664 2.766885 3.888414 0.029124 C 11.973379 3.553840 4.477324 0.202794 C 0.657084 4.992933 2.934866 0.618364 C 0.787368 1.769866 3.769019 0.568497 C 10.727185 -0.032920 7.633232 -0.034732 C 10.608230 0.184982 8.998211 -0.024638 C 12.545496 0.813605 8.357671 0.187422 C 9.812365 15.090103 6.578036 0.614848 C 9.531971 15.616830 10.024365 0.613652 N 8.649722 12.428250 3.925524 -0.340149 N 8.559090 10.275880 4.491845 -0.319567 N 9.268571 8.219137 7.249231 -0.333127 N 9.462581 8.560882 9.448363 -0.320467 N 12.592228 3.248150 11.992774 -0.340149 N 12.682860 5.400520 12.559095 -0.319567 N 11.973379 7.457263 15.316481 -0.333127 N 11.779369 7.115518 1.381113 -0.320467 N 5.511578 4.590050 4.141726 -0.340149 N 5.602210 2.437680 3.575405 -0.319567 N 4.892729 0.380937 0.818019 -0.333127 N 4.698719 0.722682 14.753387 -0.320467 N 1.569072 11.086350 12.208976 -0.340149 N 1.478440 13.238720 11.642655 -0.319567 N 2.187921 15.295463 8.885269 -0.333127 N 2.381931 14.953718 6.686137 -0.320467 N 5.511578 3.248150 12.208976 -0.340149 N 5.602210 5.400520 11.642655 -0.319567 N 4.892729 7.457263 8.885269 -0.333127 N 4.698719 7.115518 6.686137 -0.320467 N 1.569072 12.428250 4.141726 -0.340149 N 1.478440 10.275880 3.575405 -0.319567 N 2.187921 8.219137 0.818019 -0.333127 N 2.381931 8.560882 14.753387 -0.320467 N 8.649722 11.086350 11.992774 -0.340149 N 8.559090 13.238720 12.559095 -0.319567 N 9.268571 15.295463 15.316481 -0.333127 N 9.462581 14.953718 1.381113 -0.320467 N 12.592228 4.590050 3.925524 -0.340149 N 12.682860 2.437680 4.491845 -0.319567 N 11.973379 0.380937 7.249231 -0.333127 N 11.779369 0.722682 9.448363 -0.320467 O 6.711040 14.031946 2.805790 -0.537287 O 5.314736 12.321650 2.581520 -0.445697 O 5.212775 9.946676 3.196244 -0.568962 O 6.480211 8.495041 4.275643 -0.559834 O 10.888624 7.112383 5.445394 -0.542720 O 12.606389 6.925834 6.787784 -0.562435 O 12.783406 7.231523 9.740398 -0.563685 O 11.415424 8.170540 11.181208 -0.525204 O 0.369610 1.644454 10.873040 -0.537287 O 1.765914 3.354750 10.648770 -0.445697 O 1.867875 5.729724 11.263494 -0.568962 O 0.600439 7.181359 12.342892 -0.559834 O 10.353326 8.564017 13.512644 -0.542720 O 8.635561 8.750566 14.855034 -0.562435 O 8.458544 8.444877 1.673148 -0.563685 O 9.826526 7.505860 3.113958 -0.525204 O 7.450260 6.193746 5.261460 -0.537287 O 8.846564 4.483450 5.485730 -0.445697 O 8.948525 2.108476 4.871006 -0.568962 O 7.681089 0.656841 3.791607 -0.559834 O 3.272676 14.950583 2.621856 -0.542720 O 1.554911 14.764034 1.279466 -0.562435 O 1.377894 15.069723 14.461352 -0.563685 O 2.745876 0.332340 13.020542 -0.525204 O 13.791690 9.482654 13.328710 -0.537287 O 12.395386 11.192950 13.552980 -0.445697 O 12.293425 13.567924 12.938256 -0.568962 O 13.560861 15.019559 11.858857 -0.559834 O 3.807974 0.725817 10.689106 -0.542720 O 5.525739 0.912366 9.346716 -0.562435 O 5.702756 0.606677 6.394102 -0.563685 O 4.334774 15.344060 4.953291 -0.525204 O 7.450260 1.644454 13.328710 -0.537287 O 8.846564 3.354750 13.552980 -0.445697 O 8.948525 5.729724 12.938256 -0.568962 O 7.681089 7.181359 11.858857 -0.559834 O 3.272676 8.564017 10.689106 -0.542720 O 1.554911 8.750566 9.346716 -0.562435 O 1.377894 8.444877 6.394102 -0.563685 O 2.745876 7.505860 4.953291 -0.525204 O 13.791690 14.031946 5.261460 -0.537287 O 12.395386 12.321650 5.485730 -0.445697 O 12.293425 9.946676 4.871006 -0.568962 O 13.560861 8.495041 3.791607 -0.559834 O 3.807974 7.112383 2.621856 -0.542720 O 5.525739 6.925834 1.279466 -0.562435 O 5.702756 7.231523 14.461352 -0.563685 O 4.334774 8.170540 13.020542 -0.525204 O 6.711040 9.482654 10.873040 -0.537287 O 5.314736 11.192950 10.648770 -0.445697 O 5.212775 13.567924 11.263494 -0.568962 O 6.480211 15.019559 12.342892 -0.559834 O 10.888624 0.725817 13.512644 -0.542720 O 12.606389 0.912366 14.855034 -0.562435 O 12.783406 0.606677 1.673148 -0.563685 O 11.415424 15.344060 3.113958 -0.525204 O 0.369610 6.193746 2.805790 -0.537287 O 1.765914 4.483450 2.581520 -0.445697 O 1.867875 2.108476 3.196244 -0.568962 O 0.600439 0.656841 4.275643 -0.559834 O 10.353326 14.950583 5.445394 -0.542720 O 8.635561 14.764034 6.787784 -0.562435 O 8.458544 15.069723 9.740398 -0.563685 O 9.826526 0.332340 11.181208 -0.525204 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 8.785954 8.070367 5.038643 0.863777 104.234208 0.22924817E+04 0.76560088E+05 18.324690 15.901663 0.725434 2.046082 0.998525 48.220803 133.775080 0.443403 0.413629 -1.137170 -0.007108 -0.064446 -0.061244 0.089189 0.034405 -0.030160 0.041276 0.196407 -0.197655 -0.115306 -0.024352 0.139658 20.696505 18.582944 -0.841392 2.632785 20.196132 -3.078130 23.310440 -0.000001 2 Zn 9.147775 8.925985 11.646366 0.875766 99.697021 0.22223859E+04 0.73711957E+05 17.887894 15.719632 0.647949 2.029140 0.998307 47.859050 132.709266 0.442885 0.416962 -1.133863 -0.003852 -0.072440 0.064178 0.096857 0.023468 -0.000596 -0.030117 0.177105 -0.213839 -0.094437 -0.032916 0.127353 20.014066 16.954446 -1.910271 -0.761884 21.332124 0.664460 21.755628 -0.000000 3 Zn 12.455996 7.606033 13.105893 0.863777 104.234209 0.22924817E+04 0.76560089E+05 18.324690 15.901663 0.725434 2.046082 0.998525 48.220803 133.775080 0.443403 0.413629 -1.137170 0.007108 0.064446 -0.061244 0.089189 0.034405 0.030160 -0.041276 0.196407 -0.197655 -0.115306 -0.024352 0.139658 20.696506 18.582942 -0.841392 -2.632785 20.196133 3.078131 23.310442 -0.000001 4 Zn 12.094175 6.750415 3.579116 0.875766 99.697018 0.22223858E+04 0.73711953E+05 17.887894 15.719632 0.647949 2.029140 0.998307 47.859049 132.709262 0.442885 0.416962 -1.133863 0.003852 0.072440 0.064178 0.096857 0.023468 0.000596 0.030117 0.177105 -0.213839 -0.094437 -0.032916 0.127353 20.014066 16.954446 -1.910271 0.761884 21.332125 -0.664460 21.755627 -0.000000 5 Zn 5.375346 0.232167 3.028607 0.863777 104.234201 0.22924815E+04 0.76560080E+05 18.324689 15.901662 0.725434 2.046082 0.998525 48.220803 133.775078 0.443403 0.413628 -1.137170 0.007108 -0.064446 0.061244 0.089189 -0.034405 -0.030160 -0.041276 0.196407 -0.197655 -0.115306 -0.024352 0.139658 20.696504 18.582943 0.841392 2.632781 20.196129 3.078127 23.310440 -0.000001 6 Zn 5.013525 1.087785 12.555384 0.875766 99.697023 0.22223859E+04 0.73711956E+05 17.887894 15.719632 0.647949 2.029140 0.998307 47.859050 132.709264 0.442885 0.416962 -1.133863 0.003852 -0.072440 -0.064178 0.096857 -0.023468 -0.000596 0.030117 0.177105 -0.213839 -0.094437 -0.032916 0.127353 20.014066 16.954446 1.910272 -0.761884 21.332124 -0.664458 21.755629 -0.000000 7 Zn 1.705304 15.444233 11.095857 0.863777 104.234206 0.22924816E+04 0.76560086E+05 18.324689 15.901662 0.725434 2.046082 0.998525 48.220803 133.775078 0.443403 0.413628 -1.137170 -0.007108 0.064446 0.061244 0.089189 -0.034405 0.030160 0.041276 0.196407 -0.197655 -0.115306 -0.024352 0.139658 20.696505 18.582943 0.841392 -2.632785 20.196131 -3.078130 23.310440 -0.000001 8 Zn 2.067125 14.588615 4.488134 0.875766 99.697017 0.22223858E+04 0.73711954E+05 17.887893 15.719632 0.647949 2.029140 0.998307 47.859050 132.709264 0.442885 0.416962 -1.133863 -0.003852 0.072440 -0.064178 0.096857 -0.023468 0.000596 -0.030117 0.177105 -0.213839 -0.094437 -0.032916 0.127353 20.014065 16.954447 1.910272 0.761882 21.332124 0.664460 21.755625 -0.000000 9 Zn 5.375346 7.606033 11.095857 0.863777 104.234204 0.22924816E+04 0.76560085E+05 18.324690 15.901663 0.725434 2.046082 0.998525 48.220802 133.775078 0.443403 0.413629 -1.137170 0.007108 0.064446 0.061244 0.089189 0.034405 -0.030160 0.041276 0.196407 -0.197655 -0.115306 -0.024352 0.139658 20.696505 18.582944 -0.841392 2.632785 20.196132 -3.078130 23.310439 -0.000001 10 Zn 5.013525 6.750415 4.488134 0.875766 99.697020 0.22223860E+04 0.73711960E+05 17.887894 15.719633 0.647949 2.029140 0.998307 47.859051 132.709269 0.442885 0.416962 -1.133863 0.003852 0.072440 -0.064178 0.096857 0.023468 -0.000596 -0.030117 0.177105 -0.213839 -0.094437 -0.032916 0.127353 20.014065 16.954447 -1.910272 -0.761882 21.332124 0.664460 21.755624 -0.000000 11 Zn 1.705304 8.070367 3.028607 0.863777 104.234201 0.22924815E+04 0.76560079E+05 18.324689 15.901661 0.725434 2.046082 0.998525 48.220803 133.775078 0.443403 0.413628 -1.137170 -0.007108 -0.064446 0.061244 0.089189 0.034405 0.030160 -0.041276 0.196407 -0.197655 -0.115306 -0.024352 0.139658 20.696504 18.582943 -0.841393 -2.632782 20.196130 3.078128 23.310439 -0.000001 12 Zn 2.067125 8.925985 12.555384 0.875766 99.697022 0.22223859E+04 0.73711957E+05 17.887894 15.719632 0.647949 2.029140 0.998307 47.859050 132.709265 0.442885 0.416962 -1.133863 -0.003852 -0.072440 -0.064178 0.096857 0.023468 0.000596 0.030117 0.177105 -0.213839 -0.094437 -0.032916 0.127353 20.014066 16.954446 -1.910272 0.761884 21.332124 -0.664458 21.755629 -0.000000 13 Zn 8.785954 15.444233 13.105893 0.863777 104.234205 0.22924816E+04 0.76560085E+05 18.324690 15.901662 0.725434 2.046082 0.998525 48.220802 133.775076 0.443403 0.413629 -1.137170 -0.007108 0.064446 -0.061244 0.089189 -0.034405 -0.030160 -0.041276 0.196407 -0.197655 -0.115306 -0.024352 0.139658 20.696505 18.582942 0.841392 2.632785 20.196132 3.078130 23.310442 -0.000001 14 Zn 9.147775 14.588615 3.579116 0.875766 99.697017 0.22223858E+04 0.73711952E+05 17.887894 15.719632 0.647949 2.029140 0.998307 47.859049 132.709261 0.442885 0.416962 -1.133863 -0.003852 0.072440 0.064178 0.096857 -0.023468 -0.000596 0.030117 0.177105 -0.213839 -0.094437 -0.032916 0.127353 20.014065 16.954446 1.910271 -0.761884 21.332124 -0.664461 21.755627 -0.000000 15 Zn 12.455996 0.232167 5.038643 0.863777 104.234204 0.22924816E+04 0.76560084E+05 18.324689 15.901662 0.725434 2.046082 0.998525 48.220802 133.775076 0.443403 0.413629 -1.137170 0.007108 -0.064446 -0.061244 0.089189 -0.034405 0.030160 0.041276 0.196407 -0.197655 -0.115306 -0.024352 0.139658 20.696505 18.582944 0.841392 -2.632785 20.196132 -3.078130 23.310440 -0.000001 16 Zn 12.094175 1.087785 11.646366 0.875766 99.697020 0.22223859E+04 0.73711956E+05 17.887894 15.719632 0.647949 2.029140 0.998307 47.859050 132.709265 0.442885 0.416962 -1.133863 0.003852 -0.072440 0.064178 0.096857 -0.023468 0.000596 -0.030117 0.177105 -0.213839 -0.094437 -0.032916 0.127353 20.014066 16.954446 1.910271 0.761884 21.332124 0.664460 21.755628 -0.000000 17 Zn 0.000000 7.838200 8.067250 1.091687 71.046348 0.14086621E+04 0.41677844E+05 14.421552 12.617494 0.591693 2.089759 0.998847 41.036484 107.378021 0.488469 0.423809 -1.129559 -0.000000 0.000000 -0.000000 0.000000 -0.143871 0.025467 -0.009568 -0.415100 -0.123916 -0.234277 -0.039804 0.274082 15.780187 22.643018 3.080008 0.007968 8.392026 -0.188117 16.305517 -0.000001 18 Zn 7.080650 7.838200 0.000000 1.091687 71.046333 0.14086618E+04 0.41677830E+05 14.421550 12.617491 0.591694 2.089759 0.998847 41.036482 107.378009 0.488469 0.423809 -1.129559 -0.000000 0.000000 -0.000000 0.000000 -0.143871 -0.025467 0.009568 -0.415100 -0.123916 -0.234277 -0.039804 0.274082 15.780184 22.643014 3.080008 -0.007968 8.392024 0.188117 16.305513 -0.000001 19 Zn 0.000000 0.000000 0.000000 1.091686 71.046365 0.14086625E+04 0.41677860E+05 14.421556 12.617496 0.591693 2.089759 0.998847 41.036485 107.378032 0.488469 0.423809 -1.129559 0.000000 0.000000 0.000000 0.000000 0.143871 0.025467 0.009568 -0.415100 -0.123916 -0.234277 -0.039804 0.274082 15.780191 22.643024 -3.080009 0.007968 8.392027 0.188117 16.305520 -0.000001 20 Zn 7.080650 0.000000 8.067250 1.091687 71.046347 0.14086621E+04 0.41677844E+05 14.421552 12.617494 0.591693 2.089759 0.998847 41.036483 107.378019 0.488469 0.423809 -1.129559 0.000000 -0.000000 0.000000 0.000000 0.143871 -0.025467 -0.009568 -0.415100 -0.123916 -0.234277 -0.039804 0.274082 15.780187 22.643019 -3.080008 -0.007968 8.392026 -0.188117 16.305517 -0.000001 21 H 10.129578 11.445340 4.825829 0.093645 1.133080 0.75004229E+01 0.72604504E+02 1.802176 1.603507 -0.994866 2.400356 0.997793 3.581244 10.022378 0.492199 1.285545 -0.706676 0.047595 -0.002700 0.020143 0.051752 0.002526 0.013666 -0.006112 -0.003529 -0.016405 -0.018088 0.005783 0.012305 1.897471 2.716551 0.091877 0.473329 1.476904 0.033998 1.498958 0.000001 22 H 7.831199 8.993551 8.377032 0.085351 1.285840 0.91000858E+01 0.91618758E+02 1.905274 1.729810 -0.919897 2.430454 0.998406 3.542612 9.816521 0.493383 1.233055 -0.720568 -0.048410 0.021132 -0.000043 0.052821 -0.015790 0.006038 0.000674 0.020940 0.012423 -0.021493 0.002855 0.018637 1.972556 2.710790 -0.414874 -0.120066 1.622296 0.071105 1.584581 0.000001 23 H 4.881400 12.875027 2.158796 0.417366 0.421566 0.24092915E+01 0.17882511E+02 1.014504 0.975830 -1.248884 2.472532 0.999951 2.060163 5.360085 0.556771 1.482145 -0.669590 -0.019808 0.007729 -0.018842 0.028409 0.001932 0.011397 -0.006221 0.012555 0.009243 -0.013683 -0.002014 0.015697 1.029941 1.112963 -0.147064 0.144139 1.020621 -0.124282 0.956239 0.000000 24 H 11.112372 4.231060 12.893079 0.093645 1.133080 0.75004229E+01 0.72604504E+02 1.802176 1.603507 -0.994866 2.400355 0.997793 3.581244 10.022378 0.492199 1.285545 -0.706676 -0.047595 0.002700 0.020143 0.051752 0.002526 -0.013666 0.006112 -0.003529 -0.016405 -0.018088 0.005783 0.012305 1.897471 2.716551 0.091877 -0.473329 1.476904 -0.033998 1.498958 0.000001 25 H 13.410751 6.682849 0.309782 0.085351 1.285840 0.91000845E+01 0.91618739E+02 1.905274 1.729810 -0.919897 2.430454 0.998406 3.542612 9.816520 0.493384 1.233055 -0.720568 0.048410 -0.021132 -0.000043 0.052821 -0.015790 -0.006038 -0.000674 0.020940 0.012423 -0.021493 0.002855 0.018637 1.972555 2.710790 -0.414874 0.120066 1.622296 -0.071105 1.584581 0.000001 26 H 2.199250 2.801373 10.226046 0.417366 0.421566 0.24092912E+01 0.17882509E+02 1.014504 0.975831 -1.248884 2.472532 0.999951 2.060163 5.360086 0.556770 1.482145 -0.669590 0.019808 -0.007729 -0.018842 0.028409 0.001932 -0.011397 0.006221 0.012555 0.009243 -0.013683 -0.002014 0.015697 1.029941 1.112963 -0.147064 -0.144139 1.020621 0.124282 0.956239 0.000000 27 H 4.031722 3.607140 3.241421 0.093645 1.133080 0.75004229E+01 0.72604504E+02 1.802176 1.603507 -0.994866 2.400355 0.997793 3.581244 10.022378 0.492199 1.285545 -0.706676 -0.047595 -0.002700 -0.020143 0.051752 -0.002526 0.013666 0.006112 -0.003529 -0.016405 -0.018089 0.005783 0.012305 1.897471 2.716551 -0.091877 0.473329 1.476904 -0.033998 1.498958 0.000001 28 H 6.330101 1.155351 15.824718 0.085351 1.285840 0.91000858E+01 0.91618756E+02 1.905274 1.729810 -0.919897 2.430454 0.998406 3.542612 9.816520 0.493384 1.233055 -0.720568 0.048410 0.021132 0.000043 0.052821 0.015790 0.006038 -0.000674 0.020940 0.012423 -0.021493 0.002855 0.018637 1.972556 2.710790 0.414874 -0.120066 1.622296 -0.071105 1.584581 0.000001 29 H 9.279900 5.036827 5.908454 0.417366 0.421566 0.24092915E+01 0.17882511E+02 1.014504 0.975830 -1.248884 2.472532 0.999951 2.060163 5.360085 0.556771 1.482145 -0.669590 0.019808 0.007729 0.018842 0.028409 -0.001932 0.011397 0.006221 0.012555 0.009243 -0.013683 -0.002014 0.015697 1.029941 1.112963 0.147064 0.144139 1.020621 0.124282 0.956239 0.000000 30 H 3.048928 12.069260 11.308671 0.093645 1.133080 0.75004235E+01 0.72604509E+02 1.802176 1.603507 -0.994866 2.400356 0.997793 3.581244 10.022377 0.492199 1.285545 -0.706676 0.047595 0.002700 -0.020143 0.051752 -0.002526 -0.013666 -0.006112 -0.003529 -0.016405 -0.018088 0.005783 0.012305 1.897471 2.716551 -0.091877 -0.473329 1.476904 0.033998 1.498958 0.000001 31 H 0.750549 14.521049 7.757468 0.085351 1.285840 0.91000858E+01 0.91618760E+02 1.905275 1.729810 -0.919897 2.430454 0.998406 3.542612 9.816522 0.493383 1.233056 -0.720568 -0.048410 -0.021132 0.000043 0.052821 0.015790 -0.006038 0.000674 0.020940 0.012423 -0.021493 0.002855 0.018637 1.972556 2.710791 0.414874 0.120066 1.622296 0.071105 1.584581 0.000001 32 H 11.962050 10.639573 13.975704 0.417366 0.421567 0.24092936E+01 0.17882529E+02 1.014504 0.975830 -1.248884 2.472532 0.999951 2.060164 5.360086 0.556771 1.482143 -0.669590 -0.019808 -0.007729 0.018842 0.028410 -0.001932 -0.011397 -0.006221 0.012555 0.009243 -0.013683 -0.002014 0.015697 1.029941 1.112963 0.147064 -0.144139 1.020621 -0.124282 0.956239 0.000000 33 H 4.031722 4.231060 11.308671 0.093645 1.133080 0.75004235E+01 0.72604509E+02 1.802176 1.603507 -0.994866 2.400356 0.997793 3.581244 10.022377 0.492199 1.285545 -0.706676 -0.047595 0.002700 -0.020143 0.051752 0.002526 0.013666 -0.006112 -0.003529 -0.016405 -0.018088 0.005783 0.012305 1.897471 2.716551 0.091877 0.473329 1.476904 0.033998 1.498958 0.000001 34 H 6.330101 6.682849 7.757468 0.085351 1.285840 0.91000858E+01 0.91618758E+02 1.905274 1.729810 -0.919897 2.430454 0.998406 3.542612 9.816521 0.493383 1.233055 -0.720568 0.048410 -0.021132 0.000043 0.052821 -0.015790 0.006038 0.000674 0.020940 0.012423 -0.021493 0.002855 0.018637 1.972556 2.710790 -0.414874 -0.120066 1.622296 0.071105 1.584581 0.000001 35 H 9.279900 2.801373 13.975704 0.417366 0.421566 0.24092915E+01 0.17882511E+02 1.014504 0.975830 -1.248884 2.472532 0.999951 2.060163 5.360085 0.556771 1.482145 -0.669590 0.019808 -0.007729 0.018842 0.028409 0.001932 0.011397 -0.006221 0.012555 0.009243 -0.013683 -0.002014 0.015697 1.029941 1.112963 -0.147064 0.144139 1.020621 -0.124282 0.956239 0.000000 36 H 3.048928 11.445340 3.241421 0.093645 1.133080 0.75004235E+01 0.72604509E+02 1.802176 1.603507 -0.994866 2.400355 0.997793 3.581244 10.022377 0.492199 1.285545 -0.706676 0.047595 -0.002700 -0.020143 0.051752 0.002526 -0.013666 0.006112 -0.003529 -0.016405 -0.018088 0.005783 0.012305 1.897471 2.716551 0.091877 -0.473329 1.476904 -0.033998 1.498958 0.000001 37 H 0.750549 8.993551 15.824718 0.085351 1.285840 0.91000858E+01 0.91618758E+02 1.905274 1.729810 -0.919897 2.430454 0.998406 3.542612 9.816521 0.493383 1.233055 -0.720568 -0.048410 0.021132 0.000043 0.052821 -0.015790 -0.006038 -0.000674 0.020940 0.012423 -0.021493 0.002855 0.018637 1.972556 2.710790 -0.414874 0.120066 1.622296 -0.071105 1.584581 0.000001 38 H 11.962050 12.875027 5.908454 0.417366 0.421566 0.24092912E+01 0.17882509E+02 1.014504 0.975831 -1.248884 2.472532 0.999951 2.060163 5.360086 0.556770 1.482145 -0.669590 -0.019808 0.007729 0.018842 0.028409 0.001932 -0.011397 0.006221 0.012555 0.009243 -0.013683 -0.002014 0.015697 1.029941 1.112963 -0.147064 -0.144139 1.020621 0.124282 0.956239 0.000000 39 H 10.129578 12.069260 12.893079 0.093645 1.133080 0.75004235E+01 0.72604509E+02 1.802176 1.603507 -0.994866 2.400355 0.997793 3.581244 10.022377 0.492199 1.285545 -0.706676 0.047595 0.002700 0.020143 0.051752 -0.002526 0.013666 0.006112 -0.003529 -0.016405 -0.018088 0.005783 0.012305 1.897471 2.716551 -0.091877 0.473329 1.476904 -0.033998 1.498958 0.000001 40 H 7.831199 14.521049 0.309782 0.085351 1.285840 0.91000858E+01 0.91618758E+02 1.905274 1.729810 -0.919897 2.430454 0.998406 3.542612 9.816521 0.493383 1.233055 -0.720568 -0.048410 -0.021132 -0.000043 0.052821 0.015790 0.006038 -0.000674 0.020940 0.012423 -0.021493 0.002855 0.018637 1.972556 2.710790 0.414874 -0.120066 1.622296 -0.071105 1.584581 0.000001 41 H 4.881400 10.639573 10.226046 0.417366 0.421566 0.24092915E+01 0.17882511E+02 1.014504 0.975830 -1.248884 2.472532 0.999951 2.060163 5.360085 0.556771 1.482145 -0.669590 -0.019808 -0.007729 -0.018842 0.028409 -0.001932 0.011397 0.006221 0.012555 0.009243 -0.013683 -0.002014 0.015697 1.029941 1.112963 0.147064 0.144139 1.020621 0.124282 0.956239 0.000000 42 H 11.112372 3.607140 4.825829 0.093645 1.133080 0.75004235E+01 0.72604509E+02 1.802176 1.603507 -0.994866 2.400355 0.997793 3.581244 10.022377 0.492199 1.285545 -0.706676 -0.047595 -0.002700 0.020143 0.051752 -0.002526 -0.013666 -0.006112 -0.003529 -0.016405 -0.018089 0.005783 0.012305 1.897471 2.716551 -0.091877 -0.473329 1.476904 0.033998 1.498958 0.000001 43 H 13.410751 1.155351 8.377032 0.085351 1.285840 0.91000858E+01 0.91618758E+02 1.905274 1.729810 -0.919897 2.430454 0.998406 3.542612 9.816521 0.493383 1.233055 -0.720568 0.048410 0.021132 -0.000043 0.052821 0.015790 -0.006038 0.000674 0.020940 0.012423 -0.021493 0.002855 0.018637 1.972556 2.710790 0.414874 0.120066 1.622296 0.071105 1.584581 0.000001 44 H 2.199250 5.036827 2.158796 0.417366 0.421567 0.24092933E+01 0.17882527E+02 1.014504 0.975830 -1.248884 2.472532 0.999951 2.060164 5.360087 0.556771 1.482144 -0.669590 0.019808 0.007729 -0.018842 0.028409 -0.001932 -0.011397 -0.006221 0.012555 0.009243 -0.013683 -0.002014 0.015697 1.029941 1.112963 0.147064 -0.144139 1.020621 -0.124282 0.956239 0.000000 45 C 7.431850 11.948552 3.541523 -0.037946 38.440742 0.43052878E+03 0.10035691E+05 9.795714 6.849024 0.129199 2.033384 0.999445 27.765009 77.913205 0.643094 0.408589 -1.075801 0.085373 0.013477 0.032061 0.092185 0.011267 0.009371 0.008950 0.029771 -0.032372 -0.019138 -0.008571 0.027709 11.964058 11.908425 -3.166576 3.241558 17.252281 -3.821598 6.731469 0.000001 46 C 7.382286 10.605085 3.888414 0.029124 38.407874 0.42944021E+03 0.10036428E+05 9.934371 6.928914 -0.049743 1.978100 0.999437 27.601076 78.378776 0.625130 0.419236 -1.065449 0.073038 -0.000081 0.020698 0.075914 -0.008114 -0.010607 0.014867 0.043364 0.063164 -0.036670 0.004426 0.032244 12.223166 12.749990 4.806233 1.549072 18.157656 -1.386354 5.761853 0.000000 47 C 9.268571 11.392040 4.477324 0.202794 24.787806 0.28409432E+03 0.60451200E+04 7.537952 5.706284 0.156526 2.080381 0.999708 24.840851 69.430323 0.669712 0.429809 -1.048824 -0.050207 -0.014462 -0.026057 0.058386 -0.014615 -0.009956 0.023586 0.052356 0.109539 -0.053049 0.005463 0.047586 8.509990 11.143008 0.633902 2.551950 9.350236 -0.888082 5.036726 0.000001 48 C 6.423566 12.831133 2.934866 0.618364 22.772457 0.23786686E+03 0.48504581E+04 7.358289 5.456851 0.180022 2.128400 0.999444 21.422761 58.964043 0.639846 0.469442 -1.024089 -0.067272 0.022937 -0.026154 0.075734 0.039889 -0.046171 0.030399 0.029272 0.154617 -0.087754 0.011048 0.076706 8.485010 9.417289 -0.716050 2.083383 11.123554 -1.557845 4.914188 0.000001 49 C 6.293282 9.608066 3.769019 0.568497 24.320281 0.25981857E+03 0.54478751E+04 7.723827 5.728871 -0.164696 1.989498 0.999084 23.194025 65.976127 0.616666 0.473695 -1.015861 -0.034713 -0.059403 0.006412 0.069100 -0.024946 -0.049385 0.040662 -0.002101 0.189271 -0.057848 -0.043126 0.100974 8.913935 9.998278 1.895594 1.517496 11.442464 -1.593415 5.301064 0.000002 50 C 10.514765 7.805280 7.633232 -0.034732 40.587212 0.45601601E+03 0.10798708E+05 10.192904 7.066652 0.038691 1.992601 0.999529 28.516489 81.021350 0.629848 0.410656 -1.072956 -0.080212 0.038613 0.002177 0.089048 -0.015601 -0.000879 -0.015825 -0.008093 -0.059053 -0.027456 -0.001640 0.029096 12.540344 11.799858 -2.701973 -3.392515 6.316950 3.190408 19.504225 -0.000001 51 C 10.633720 8.023182 8.998211 -0.024638 39.663475 0.44362728E+03 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-0.000001 209 O 10.888624 0.725817 13.512644 -0.542720 46.891697 0.67212694E+03 0.17138591E+05 10.542951 8.174261 -0.229343 1.974819 0.993852 28.566144 78.127361 0.644326 0.372801 -1.124781 0.027830 -0.019992 0.009025 0.035435 -0.001130 0.041738 0.013433 -0.035334 0.089932 -0.054401 0.000928 0.053473 12.471498 10.490978 0.292914 2.641725 6.995556 -1.688494 19.927961 -0.000001 210 O 12.606389 0.912366 14.855034 -0.562435 34.147890 0.51285638E+03 0.12194437E+05 8.315158 6.989081 0.405340 2.170943 0.997254 27.844658 72.990752 0.721214 0.357171 -1.139495 -0.039391 0.029631 -0.029269 0.057327 -0.011162 0.022084 0.043325 0.001162 -0.210463 -0.090545 0.039603 0.050942 9.008053 13.852652 0.975885 2.397408 5.608327 -0.159960 7.563179 -0.000002 211 O 12.783406 0.606677 1.673148 -0.563685 34.813732 0.54153996E+03 0.13039811E+05 8.427799 7.217038 0.410240 2.177657 0.996189 27.810063 73.121996 0.705256 0.360677 -1.137851 -0.035545 0.032623 0.055857 0.073809 -0.005803 -0.042121 0.006441 -0.016056 -0.208997 -0.085593 0.035102 0.050491 9.015158 12.751824 2.557024 -1.699340 6.299427 0.124885 7.994223 -0.000001 212 O 11.415424 15.344060 3.113958 -0.525204 40.556936 0.57710251E+03 0.14157509E+05 9.534763 7.551265 0.020865 2.067571 0.994459 27.650151 74.040452 0.673836 0.370525 -1.127128 0.012053 0.015131 -0.017848 0.026321 -0.016283 -0.032679 -0.017741 -0.057641 0.060693 -0.059727 0.019379 0.040348 11.047895 8.354360 1.159521 -0.929066 6.258616 -1.874606 18.530708 -0.000001 213 O 0.369610 6.193746 2.805790 -0.537287 42.393651 0.61604895E+03 0.15332862E+05 9.781540 7.809420 -0.044493 2.046093 0.992383 27.799285 74.520429 0.662895 0.371239 -1.128706 -0.024920 0.006407 0.011402 0.028143 -0.024518 0.052696 0.019977 -0.091291 0.064267 -0.090582 0.038152 0.052430 11.357373 8.462397 -0.030002 -0.020313 19.228182 -1.343311 6.381538 -0.000001 214 O 1.765914 4.483450 2.581520 -0.445697 22.606667 0.31336797E+03 0.66297915E+04 6.368688 5.472653 0.302889 2.225384 0.995765 23.732878 59.916490 0.807771 0.358404 -1.131289 -0.028359 -0.039944 0.036503 0.061092 -0.007274 -0.049520 -0.009858 0.109925 0.004190 -0.060316 -0.023658 0.083974 6.748331 9.110849 -0.650843 -1.585062 6.625878 -0.486536 4.508267 -0.000001 215 O 1.867875 2.108476 3.196244 -0.568962 33.859545 0.53559334E+03 0.12813925E+05 8.175503 7.105143 0.821817 2.307538 0.997784 27.653772 71.613317 0.724298 0.353461 -1.147822 -0.007445 0.003985 0.010055 0.013130 0.068559 -0.028060 0.012784 0.066388 0.057170 -0.091776 0.019276 0.072501 8.677013 12.110813 1.069308 -2.553264 7.721786 -0.688361 6.198441 -0.000002 216 O 0.600439 0.656841 4.275643 -0.559834 43.673069 0.64033510E+03 0.16149222E+05 10.033919 7.989220 -0.098201 2.008029 0.994515 28.827496 78.693964 0.649724 0.373794 -1.122788 0.023502 0.029180 -0.025634 0.045397 0.021995 0.013898 -0.009488 -0.067409 0.015989 -0.047775 0.009315 0.038460 11.626501 8.990017 -1.248054 -0.185882 18.174029 -4.248112 7.715456 -0.000001 217 O 10.353326 14.950583 5.445394 -0.542720 46.891694 0.67212689E+03 0.17138589E+05 10.542951 8.174260 -0.229343 1.974819 0.993852 28.566143 78.127357 0.644326 0.372801 -1.124781 -0.027830 0.019992 0.009025 0.035435 -0.001130 -0.041738 -0.013433 -0.035334 0.089932 -0.054401 0.000928 0.053473 12.471497 10.490977 0.292914 -2.641725 6.995555 1.688494 19.927959 -0.000001 218 O 8.635561 14.764034 6.787784 -0.562435 34.147890 0.51285639E+03 0.12194437E+05 8.315158 6.989081 0.405340 2.170943 0.997254 27.844659 72.990754 0.721214 0.357171 -1.139495 0.039391 -0.029630 -0.029269 0.057327 -0.011162 -0.022084 -0.043325 0.001162 -0.210463 -0.090545 0.039603 0.050942 9.008053 13.852652 0.975885 -2.397408 5.608327 0.159960 7.563179 -0.000002 219 O 8.458544 15.069723 9.740398 -0.563685 34.813733 0.54153998E+03 0.13039812E+05 8.427800 7.217038 0.410240 2.177657 0.996189 27.810064 73.121999 0.705256 0.360677 -1.137851 0.035545 -0.032623 0.055857 0.073809 -0.005803 0.042121 -0.006441 -0.016056 -0.208997 -0.085593 0.035102 0.050491 9.015158 12.751825 2.557024 1.699340 6.299426 -0.124885 7.994223 -0.000001 220 O 9.826526 0.332340 11.181208 -0.525204 40.556937 0.57710252E+03 0.14157510E+05 9.534763 7.551265 0.020864 2.067571 0.994459 27.650151 74.040453 0.673836 0.370525 -1.127128 -0.012053 -0.015131 -0.017848 0.026321 -0.016283 0.032679 0.017741 -0.057641 0.060693 -0.059727 0.019379 0.040348 11.047895 8.354360 1.159521 0.929066 6.258617 1.874606 18.530709 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000045 The total net atomic charge of the unit cell is -0.000007 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= 89480 The rms potential error without charges in kcal/mol is= 3.59296 The rms potential error with partial charges in kcal/mol is= 0.99261 The RRMSE value at monopole order= 0.27626 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.97537 The RRMSE value at monopole order with cloud penetration is= 0.27147 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.44961 The RRMSE value at dipole order= 0.12514 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.43643 The RRMSE value at dipole order with cloud penetration= 0.12147 ****************************************************** 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.