324 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.383000 0.000000 0.000000 }, { 0.000000 26.271000 0.000000 }, { 0.000000 0.000000 26.278000 }] Zn 11.360536 26.121781 25.204806 1.060510 Zn 1.022464 0.149219 12.065806 1.060510 Zn 1.022464 12.986281 14.212194 1.060510 Zn 11.360536 13.284719 1.073194 1.060510 Zn 1.022464 0.149219 1.073194 1.060510 Zn 11.360536 26.121781 14.212194 1.060510 Zn 11.360536 13.284719 12.065806 1.060510 Zn 1.022464 12.986281 25.204806 1.060510 Zn 12.120604 18.368420 6.569500 1.079984 Zn 1.815967 20.519490 6.569500 1.041852 Zn 0.262396 7.902580 19.708500 1.079984 Zn 10.567033 5.751510 19.708500 1.041852 Zn 0.262396 5.232920 6.569500 1.079984 Zn 10.567033 7.383990 6.569500 1.041852 Zn 12.120604 21.038080 19.708500 1.079984 Zn 1.815967 18.887010 19.708500 1.041852 H 7.002587 21.631541 0.641183 0.094937 H 8.146776 21.098240 25.981059 0.097686 H 9.278582 22.790093 0.725273 0.136172 H 9.720655 19.889774 3.484463 0.139520 H 12.239357 22.973990 3.421396 0.127226 H 3.680228 16.159292 0.210224 0.143155 H 5.158758 19.984350 1.419012 0.101056 H 6.326475 19.072746 1.957711 0.098394 H 4.097535 18.928255 3.108687 0.137379 H 1.186291 16.172428 3.332050 0.124705 H 5.380414 4.639459 13.780183 0.094937 H 4.236224 5.172760 12.842059 0.097686 H 3.104418 3.480908 13.864273 0.136172 H 2.662345 6.381226 16.623463 0.139520 H 0.143643 3.297011 16.560396 0.127226 H 8.702772 10.111708 13.349224 0.143155 H 7.224242 6.286650 14.558012 0.101056 H 6.056525 7.198254 15.096711 0.098394 H 8.285465 7.342745 16.247687 0.137379 H 11.196709 10.098572 16.471050 0.124705 H 5.380414 8.496041 12.497817 0.094937 H 4.236224 7.962740 13.435941 0.097686 H 3.104418 9.654593 12.413727 0.136172 H 2.662345 6.754274 9.654537 0.139520 H 0.143643 9.838489 9.717604 0.127226 H 8.702772 3.023792 12.928776 0.143155 H 7.224242 6.848850 11.719988 0.101056 H 6.056525 5.937246 11.181289 0.098394 H 8.285465 5.792756 10.030313 0.137379 H 11.196709 3.036928 9.806950 0.124705 H 7.002587 17.774959 25.636817 0.094937 H 8.146776 18.308260 0.296941 0.097686 H 9.278582 16.616407 25.552727 0.136172 H 9.720655 19.516726 22.793537 0.139520 H 12.239357 16.432510 22.856604 0.127226 H 3.680228 23.247208 26.067776 0.143155 H 5.158758 19.422150 24.858988 0.101056 H 6.326475 20.333754 24.320289 0.098394 H 4.097535 20.478245 23.169313 0.137379 H 1.186291 23.234072 22.945950 0.124705 H 5.380414 4.639459 25.636817 0.094937 H 4.236224 5.172760 0.296941 0.097686 H 3.104418 3.480908 25.552727 0.136172 H 2.662345 6.381226 22.793537 0.139520 H 0.143643 3.297011 22.856604 0.127226 H 8.702772 10.111708 26.067776 0.143155 H 7.224242 6.286650 24.858988 0.101056 H 6.056525 7.198254 24.320289 0.098394 H 8.285465 7.342745 23.169313 0.137379 H 11.196709 10.098572 22.945950 0.124705 H 7.002587 21.631541 12.497817 0.094937 H 8.146776 21.098240 13.435941 0.097686 H 9.278582 22.790093 12.413727 0.136172 H 9.720655 19.889774 9.654537 0.139520 H 12.239357 22.973990 9.717604 0.127226 H 3.680228 16.159292 12.928776 0.143155 H 5.158758 19.984350 11.719988 0.101056 H 6.326475 19.072746 11.181289 0.098394 H 4.097535 18.928255 10.030313 0.137379 H 1.186291 16.172428 9.806950 0.124705 H 7.002587 17.774959 13.780183 0.094937 H 8.146776 18.308260 12.842059 0.097686 H 9.278582 16.616407 13.864273 0.136172 H 9.720655 19.516726 16.623463 0.139520 H 12.239357 16.432510 16.560396 0.127226 H 3.680228 23.247208 13.349224 0.143155 H 5.158758 19.422150 14.558012 0.101056 H 6.326475 20.333754 15.096711 0.098394 H 4.097535 20.478245 16.247687 0.137379 H 1.186291 23.234072 16.471050 0.124705 H 5.380414 8.496041 0.641183 0.094937 H 4.236224 7.962740 25.981059 0.097686 H 3.104418 9.654593 0.725273 0.136172 H 2.662345 6.754274 3.484463 0.139520 H 0.143643 9.838489 3.421396 0.127226 H 8.702772 3.023792 0.210224 0.143155 H 7.224242 6.848850 1.419012 0.101056 H 6.056525 5.937246 1.957711 0.098394 H 8.285465 5.792756 3.108687 0.137379 H 11.196709 3.036928 3.332050 0.124705 C 10.840078 23.045447 1.975843 0.008231 C 11.100121 21.331789 3.619795 0.004538 C 7.544962 20.858649 0.423339 -0.071828 C 9.735515 22.417570 1.444764 -0.254119 C 11.367594 24.309082 1.305228 0.628158 C 9.323161 21.224604 2.002909 0.270595 C 10.009179 20.687362 3.103432 -0.225630 C 11.840625 20.664769 4.735033 0.633002 C 11.509999 22.521340 3.063226 -0.152879 C 3.397895 16.536018 1.013017 -0.224119 C 5.779146 19.275558 1.183561 -0.069008 C 4.055433 17.638349 1.538051 0.269723 C 3.649270 18.198184 2.750255 -0.256180 C 2.547183 17.634409 3.415614 0.007481 C 2.311906 16.001929 1.697822 0.003083 C 1.539207 14.884098 1.057164 0.640319 C 1.908220 16.546527 2.881120 -0.151175 C 2.014714 18.283040 4.660141 0.631608 C 1.542922 3.225553 15.114843 0.008231 C 1.282879 4.939211 16.758795 0.004538 C 4.838038 5.412351 13.562339 -0.071828 C 2.647485 3.853430 14.583764 -0.254119 C 1.015406 1.961918 14.444228 0.628158 C 3.059839 5.046396 15.141909 0.270595 C 2.373821 5.583638 16.242432 -0.225630 C 0.542375 5.606231 17.874033 0.633002 C 0.873001 3.749660 16.202226 -0.152879 C 8.985105 9.734982 14.152017 -0.224119 C 6.603854 6.995442 14.322561 -0.069008 C 8.327568 8.632651 14.677051 0.269723 C 8.733730 8.072816 15.889255 -0.256180 C 9.835817 8.636591 16.554614 0.007481 C 10.071094 10.269071 14.836822 0.003083 C 10.843793 11.386902 14.196164 0.640319 C 10.474780 9.724473 16.020120 -0.151175 C 10.368286 7.987960 17.799141 0.631608 C 1.542922 9.909947 11.163157 0.008231 C 1.282879 8.196289 9.519206 0.004538 C 4.838038 7.723149 12.715661 -0.071828 C 2.647485 9.282070 11.694236 -0.254119 C 1.015406 11.173582 11.833772 0.628158 C 3.059839 8.089104 11.136091 0.270595 C 2.373821 7.551862 10.035568 -0.225630 C 0.542375 7.529269 8.403967 0.633002 C 0.873001 9.385840 10.075774 -0.152879 C 8.985105 3.400518 12.125983 -0.224119 C 6.603854 6.140058 11.955439 -0.069008 C 8.327568 4.502849 11.600949 0.269723 C 8.733730 5.062684 10.388745 -0.256180 C 9.835817 4.498909 9.723386 0.007481 C 10.071094 2.866429 11.441178 0.003083 C 10.843793 1.748598 12.081836 0.640319 C 10.474780 3.411027 10.257880 -0.151175 C 10.368286 5.147540 8.478859 0.631608 C 10.840078 16.361053 24.302157 0.008231 C 11.100121 18.074711 22.658206 0.004538 C 7.544962 18.547851 25.854661 -0.071828 C 9.735515 16.988930 24.833236 -0.254119 C 11.367594 15.097418 24.972772 0.628158 C 9.323161 18.181896 24.275091 0.270595 C 10.009179 18.719138 23.174568 -0.225630 C 11.840625 18.741731 21.542967 0.633002 C 11.509999 16.885160 23.214774 -0.152879 C 3.397895 22.870482 25.264983 -0.224119 C 5.779146 20.130942 25.094439 -0.069008 C 4.055433 21.768151 24.739949 0.269723 C 3.649270 21.208316 23.527745 -0.256180 C 2.547183 21.772091 22.862386 0.007481 C 2.311906 23.404571 24.580178 0.003083 C 1.539207 24.522402 25.220836 0.640319 C 1.908220 22.859973 23.396880 -0.151175 C 2.014714 21.123460 21.617859 0.631608 C 1.542922 3.225553 24.302157 0.008231 C 1.282879 4.939211 22.658206 0.004538 C 4.838038 5.412351 25.854661 -0.071828 C 2.647485 3.853430 24.833236 -0.254119 C 1.015406 1.961918 24.972772 0.628158 C 3.059839 5.046396 24.275091 0.270595 C 2.373821 5.583638 23.174568 -0.225630 C 0.542375 5.606231 21.542967 0.633002 C 0.873001 3.749660 23.214774 -0.152879 C 8.985105 9.734982 25.264983 -0.224119 C 6.603854 6.995442 25.094439 -0.069008 C 8.327568 8.632651 24.739949 0.269723 C 8.733730 8.072816 23.527745 -0.256180 C 9.835817 8.636591 22.862386 0.007481 C 10.071094 10.269071 24.580178 0.003083 C 10.843793 11.386902 25.220836 0.640319 C 10.474780 9.724473 23.396880 -0.151175 C 10.368286 7.987960 21.617859 0.631608 C 10.840078 23.045447 11.163157 0.008231 C 11.100121 21.331789 9.519206 0.004538 C 7.544962 20.858649 12.715661 -0.071828 C 9.735515 22.417570 11.694236 -0.254119 C 11.367594 24.309082 11.833772 0.628158 C 9.323161 21.224604 11.136091 0.270595 C 10.009179 20.687362 10.035568 -0.225630 C 11.840625 20.664769 8.403967 0.633002 C 11.509999 22.521340 10.075774 -0.152879 C 3.397895 16.536018 12.125983 -0.224119 C 5.779146 19.275558 11.955439 -0.069008 C 4.055433 17.638349 11.600949 0.269723 C 3.649270 18.198184 10.388745 -0.256180 C 2.547183 17.634409 9.723386 0.007481 C 2.311906 16.001929 11.441178 0.003083 C 1.539207 14.884098 12.081836 0.640319 C 1.908220 16.546527 10.257880 -0.151175 C 2.014714 18.283040 8.478859 0.631608 C 10.840078 16.361053 15.114843 0.008231 C 11.100121 18.074711 16.758795 0.004538 C 7.544962 18.547851 13.562339 -0.071828 C 9.735515 16.988930 14.583764 -0.254119 C 11.367594 15.097418 14.444228 0.628158 C 9.323161 18.181896 15.141909 0.270595 C 10.009179 18.719138 16.242432 -0.225630 C 11.840625 18.741731 17.874033 0.633002 C 11.509999 16.885160 16.202226 -0.152879 C 3.397895 22.870482 14.152017 -0.224119 C 5.779146 20.130942 14.322561 -0.069008 C 4.055433 21.768151 14.677051 0.269723 C 3.649270 21.208316 15.889255 -0.256180 C 2.547183 21.772091 16.554614 0.007481 C 2.311906 23.404571 14.836822 0.003083 C 1.539207 24.522402 14.196164 0.640319 C 1.908220 22.859973 16.020120 -0.151175 C 2.014714 21.123460 17.799141 0.631608 C 1.542922 9.909947 1.975843 0.008231 C 1.282879 8.196289 3.619795 0.004538 C 4.838038 7.723149 0.423339 -0.071828 C 2.647485 9.282070 1.444764 -0.254119 C 1.015406 11.173582 1.305228 0.628158 C 3.059839 8.089104 2.002909 0.270595 C 2.373821 7.551862 3.103432 -0.225630 C 0.542375 7.529269 4.735033 0.633002 C 0.873001 9.385840 3.063226 -0.152879 C 8.985105 3.400518 1.013017 -0.224119 C 6.603854 6.140058 1.183561 -0.069008 C 8.327568 4.502849 1.538051 0.269723 C 8.733730 5.062684 2.750255 -0.256180 C 9.835817 4.498909 3.415614 0.007481 C 10.071094 2.866429 1.697822 0.003083 C 10.843793 1.748598 1.057164 0.640319 C 10.474780 3.411027 2.881120 -0.151175 C 10.368286 5.147540 4.660141 0.631608 C 6.659577 19.703250 0.000000 0.083846 C 5.723423 6.567750 13.139000 0.083846 C 5.723423 6.567750 0.000000 0.083846 C 6.659577 19.703250 13.139000 0.083846 O 8.285465 20.449084 1.558285 -0.203389 O 0.517609 21.230383 5.144707 -0.579913 O 10.793023 24.662952 0.254897 -0.579810 O 12.344613 24.883891 1.855227 -0.576791 O 11.357688 19.608412 5.199365 -0.581546 O 5.073315 18.115956 0.755493 -0.206062 O 2.008523 14.351847 0.020760 -0.582180 O 2.606622 19.323371 5.097406 -0.583014 O 0.481699 14.543100 1.621878 -0.585148 O 1.026551 17.732662 5.175978 -0.577529 O 4.097535 5.821916 14.697285 -0.203389 O 11.865391 5.040617 18.283707 -0.579913 O 1.589977 1.608048 13.393897 -0.579810 O 0.038387 1.387109 14.994227 -0.576791 O 1.025312 6.662588 18.338365 -0.581546 O 7.309685 8.155044 13.894493 -0.206062 O 10.374477 11.919153 13.159760 -0.582180 O 9.776378 6.947629 18.236406 -0.583014 O 11.901301 11.727900 14.760878 -0.585148 O 11.356449 8.538338 18.314978 -0.577528 O 4.097535 7.313584 11.580715 -0.203389 O 11.865391 8.094883 7.994293 -0.579913 O 1.589977 11.527452 12.884103 -0.579810 O 0.038387 11.748391 11.283773 -0.576791 O 1.025312 6.472912 7.939635 -0.581546 O 7.309685 4.980456 12.383508 -0.206062 O 10.374477 1.216347 13.118240 -0.582180 O 9.776378 6.187871 8.041594 -0.583014 O 11.901301 1.407600 11.517122 -0.585148 O 11.356449 4.597162 7.963022 -0.577529 O 8.285465 18.957416 24.719715 -0.203389 O 0.517609 18.176117 21.133293 -0.579913 O 10.793023 14.743548 26.023103 -0.579810 O 12.344613 14.522609 24.422773 -0.576791 O 11.357688 19.798088 21.078635 -0.581546 O 5.073315 21.290544 25.522508 -0.206062 O 2.008523 25.054653 -0.020760 -0.582180 O 2.606622 20.083129 21.180594 -0.583014 O 0.481699 24.863400 24.656122 -0.585148 O 1.026551 21.673838 21.102022 -0.577528 O 4.097535 5.821916 24.719715 -0.203389 O 11.865391 5.040617 21.133293 -0.579913 O 1.589977 1.608048 26.023103 -0.579810 O 0.038387 1.387109 24.422773 -0.576791 O 1.025312 6.662588 21.078635 -0.581546 O 7.309685 8.155044 25.522508 -0.206062 O 10.374477 11.919153 -0.020760 -0.582180 O 9.776378 6.947629 21.180594 -0.583014 O 11.901301 11.727900 24.656122 -0.585148 O 11.356449 8.538338 21.102022 -0.577528 O 8.285465 20.449084 11.580715 -0.203389 O 0.517609 21.230383 7.994293 -0.579913 O 10.793023 24.662952 12.884103 -0.579810 O 12.344613 24.883891 11.283773 -0.576791 O 11.357688 19.608412 7.939635 -0.581546 O 5.073315 18.115956 12.383508 -0.206062 O 2.008523 14.351847 13.118240 -0.582180 O 2.606622 19.323371 8.041594 -0.583014 O 0.481699 14.543100 11.517122 -0.585148 O 1.026551 17.732662 7.963022 -0.577528 O 8.285465 18.957416 14.697285 -0.203389 O 0.517609 18.176117 18.283707 -0.579913 O 10.793023 14.743548 13.393897 -0.579810 O 12.344613 14.522609 14.994227 -0.576791 O 11.357688 19.798088 18.338365 -0.581546 O 5.073315 21.290544 13.894493 -0.206062 O 2.008523 25.054653 13.159760 -0.582180 O 2.606622 20.083129 18.236406 -0.583014 O 0.481699 24.863400 14.760878 -0.585148 O 1.026551 21.673838 18.314978 -0.577528 O 4.097535 7.313584 1.558285 -0.203389 O 11.865391 8.094883 5.144707 -0.579913 O 1.589977 11.527452 0.254897 -0.579810 O 0.038387 11.748391 1.855227 -0.576791 O 1.025312 6.472912 5.199365 -0.581546 O 7.309685 4.980456 0.755493 -0.206062 O 10.374477 1.216347 0.020760 -0.582180 O 9.776378 6.187871 5.097406 -0.583014 O 11.901301 1.407600 1.621878 -0.585148 O 11.356449 4.597162 5.175978 -0.577528 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 11.360536 26.121781 25.204806 1.060510 70.644675 0.12226792E+04 0.35002510E+05 14.271645 11.610256 0.357568 2.029632 0.996651 40.899748 106.115400 0.517508 0.413430 -1.133807 -0.145821 -0.037875 -0.167292 0.225134 0.028033 0.114298 0.036335 0.093224 0.165881 -0.084068 -0.077695 0.161764 17.940201 14.680102 -1.468742 -4.781855 25.748275 -0.727654 13.392225 -0.000002 2 Zn 1.022464 0.149219 12.065806 1.060510 70.644672 0.12226792E+04 0.35002509E+05 14.271645 11.610256 0.357568 2.029632 0.996651 40.899748 106.115399 0.517508 0.413430 -1.133807 0.145821 0.037875 -0.167292 0.225134 0.028033 -0.114298 -0.036335 0.093224 0.165881 -0.084068 -0.077695 0.161764 17.940200 14.680101 -1.468742 4.781855 25.748274 0.727654 13.392225 -0.000002 3 Zn 1.022464 12.986281 14.212194 1.060510 70.644678 0.12226793E+04 0.35002513E+05 14.271646 11.610257 0.357568 2.029631 0.996651 40.899748 106.115402 0.517508 0.413430 -1.133807 0.145821 -0.037875 0.167292 0.225134 -0.028033 0.114298 -0.036335 0.093224 0.165881 -0.084068 -0.077695 0.161764 17.940201 14.680102 1.468742 -4.781856 25.748276 0.727654 13.392226 -0.000001 4 Zn 11.360536 13.284719 1.073194 1.060510 70.644674 0.12226792E+04 0.35002510E+05 14.271645 11.610256 0.357568 2.029632 0.996651 40.899748 106.115400 0.517508 0.413430 -1.133807 -0.145821 0.037875 0.167292 0.225134 -0.028033 -0.114298 0.036335 0.093224 0.165881 -0.084068 -0.077695 0.161764 17.940201 14.680102 1.468742 4.781855 25.748275 -0.727654 13.392225 -0.000002 5 Zn 1.022464 0.149219 1.073194 1.060510 70.644673 0.12226792E+04 0.35002510E+05 14.271645 11.610256 0.357568 2.029632 0.996651 40.899748 106.115400 0.517508 0.413430 -1.133807 0.145821 0.037875 0.167292 0.225134 0.028033 0.114298 0.036335 0.093224 0.165881 -0.084068 -0.077695 0.161764 17.940200 14.680101 -1.468742 -4.781855 25.748274 -0.727654 13.392225 -0.000002 6 Zn 11.360536 26.121781 14.212194 1.060510 70.644665 0.12226791E+04 0.35002504E+05 14.271644 11.610255 0.357568 2.029632 0.996651 40.899747 106.115394 0.517508 0.413430 -1.133807 -0.145821 -0.037875 0.167292 0.225134 0.028033 -0.114298 -0.036335 0.093224 0.165881 -0.084068 -0.077695 0.161764 17.940198 14.680100 -1.468742 4.781855 25.748271 0.727654 13.392224 -0.000002 7 Zn 11.360536 13.284719 12.065806 1.060510 70.644676 0.12226793E+04 0.35002512E+05 14.271646 11.610256 0.357568 2.029631 0.996651 40.899748 106.115401 0.517508 0.413430 -1.133807 -0.145821 0.037875 -0.167292 0.225134 -0.028033 0.114298 -0.036335 0.093224 0.165881 -0.084068 -0.077695 0.161764 17.940201 14.680102 1.468742 -4.781855 25.748275 0.727654 13.392226 -0.000001 8 Zn 1.022464 12.986281 25.204806 1.060510 70.644670 0.12226792E+04 0.35002507E+05 14.271645 11.610256 0.357568 2.029632 0.996651 40.899747 106.115396 0.517508 0.413430 -1.133807 0.145821 -0.037875 -0.167292 0.225134 -0.028033 -0.114298 0.036335 0.093224 0.165881 -0.084068 -0.077695 0.161764 17.940200 14.680101 1.468742 4.781855 25.748273 -0.727654 13.392225 -0.000002 9 Zn 12.120604 18.368420 6.569500 1.079984 70.699234 0.11693058E+04 0.33107632E+05 14.243203 11.330021 0.315733 2.022748 0.996560 40.418710 104.337679 0.525462 0.411685 -1.134852 -0.147002 -0.162411 -0.000000 0.219059 0.106412 -0.000000 0.000000 -0.034585 -0.243581 -0.081194 -0.067211 0.148405 18.216146 14.486408 -5.217253 0.000001 13.891405 -0.000001 26.270624 -0.000003 10 Zn 1.815967 20.519490 6.569500 1.041852 71.197987 0.12791258E+04 0.37036103E+05 14.383691 11.902559 0.333513 2.019498 0.996469 41.411299 108.074086 0.509325 0.415335 -1.132439 0.151274 0.168025 0.000000 0.226089 0.131587 0.000000 0.000000 -0.035513 -0.267579 -0.089193 -0.088183 0.177376 17.851664 14.726572 -4.719442 0.000001 13.207463 -0.000001 25.620957 -0.000001 11 Zn 0.262396 7.902580 19.708500 1.079984 70.699236 0.11693058E+04 0.33107634E+05 14.243203 11.330022 0.315733 2.022748 0.996560 40.418710 104.337680 0.525462 0.411685 -1.134852 0.147002 0.162411 0.000000 0.219059 0.106412 0.000000 0.000000 -0.034585 -0.243581 -0.081194 -0.067211 0.148405 18.216146 14.486408 -5.217253 -0.000001 13.891405 0.000001 26.270625 -0.000003 12 Zn 10.567033 5.751510 19.708500 1.041852 71.197993 0.12791259E+04 0.37036106E+05 14.383692 11.902560 0.333513 2.019498 0.996469 41.411300 108.074090 0.509325 0.415335 -1.132439 -0.151274 -0.168025 0.000000 0.226089 0.131587 -0.000000 -0.000000 -0.035512 -0.267579 -0.089193 -0.088183 0.177376 17.851665 14.726573 -4.719442 -0.000001 13.207464 0.000001 25.620960 -0.000001 13 Zn 0.262396 5.232920 6.569500 1.079984 70.699239 0.11693059E+04 0.33107635E+05 14.243204 11.330022 0.315733 2.022748 0.996560 40.418711 104.337683 0.525462 0.411685 -1.134852 0.147002 -0.162411 -0.000000 0.219059 -0.106412 -0.000000 0.000000 -0.034585 -0.243581 -0.081194 -0.067211 0.148405 18.216146 14.486408 5.217253 -0.000001 13.891405 -0.000001 26.270626 -0.000003 14 Zn 10.567033 7.383990 6.569500 1.041852 71.197992 0.12791259E+04 0.37036106E+05 14.383692 11.902560 0.333513 2.019498 0.996469 41.411299 108.074088 0.509325 0.415335 -1.132439 -0.151274 0.168025 0.000000 0.226089 -0.131587 0.000000 -0.000000 -0.035513 -0.267579 -0.089193 -0.088183 0.177376 17.851665 14.726573 4.719442 -0.000001 13.207464 -0.000001 25.620960 -0.000001 15 Zn 12.120604 21.038080 19.708500 1.079984 70.699240 0.11693059E+04 0.33107637E+05 14.243204 11.330022 0.315733 2.022748 0.996560 40.418711 104.337684 0.525462 0.411685 -1.134852 -0.147002 0.162411 -0.000000 0.219059 -0.106412 0.000000 0.000000 -0.034585 -0.243581 -0.081194 -0.067211 0.148405 18.216147 14.486408 5.217253 0.000000 13.891406 0.000001 26.270626 -0.000003 16 Zn 1.815967 18.887010 19.708500 1.041852 71.197985 0.12791258E+04 0.37036102E+05 14.383691 11.902559 0.333513 2.019498 0.996469 41.411299 108.074085 0.509325 0.415335 -1.132439 0.151274 -0.168025 -0.000000 0.226089 -0.131587 0.000000 -0.000000 -0.035513 -0.267579 -0.089193 -0.088183 0.177376 17.851663 14.726571 4.719442 0.000001 13.207462 0.000001 25.620957 -0.000001 17 H 7.002587 21.631541 0.641183 0.094937 1.306808 0.10394157E+02 0.10699877E+03 1.858411 1.791606 -0.962556 2.405907 0.997636 3.504992 9.473602 0.513795 1.158049 -0.740073 -0.019764 0.027341 0.012824 0.036092 -0.004494 -0.006391 0.005170 -0.014476 0.019895 -0.013128 -0.000061 0.013189 1.908265 2.173612 -0.329157 0.063065 1.999289 0.146457 1.551894 0.000000 18 H 8.146776 21.098240 25.981059 0.097686 1.287911 0.10446622E+02 0.10821677E+03 1.873385 1.820891 -1.011395 2.383888 0.997064 3.592298 9.901343 0.496780 1.190209 -0.731337 0.022390 0.008247 -0.025678 0.035053 0.000035 0.001218 -0.012684 0.015254 0.005517 -0.017081 0.006475 0.010606 1.920002 2.123369 0.218817 -0.280354 1.665202 0.024009 1.971437 0.000000 19 H 9.278582 22.790093 0.725273 0.136172 1.104140 0.82319016E+01 0.80643558E+02 1.697661 1.624649 -1.233968 2.301742 0.996238 3.401730 9.229708 0.519980 1.202404 -0.726760 -0.016112 0.018341 -0.026215 0.035822 -0.002477 0.011754 -0.006580 0.004222 0.004837 -0.011482 -0.004011 0.015494 1.723673 1.739435 0.073679 0.346614 1.672101 -0.202742 1.759484 0.000000 20 H 9.720655 19.889774 3.484463 0.139520 1.161768 0.87099539E+01 0.86149599E+02 1.736817 1.658263 -1.175388 2.336236 0.996631 3.314022 8.902702 0.523054 1.183919 -0.732882 -0.010746 -0.030688 0.016542 0.036481 0.009725 -0.003064 -0.004224 -0.008939 -0.019423 -0.007916 -0.007276 0.015193 1.757752 1.623652 0.184833 0.097557 1.920822 -0.313396 1.728781 0.000000 21 H 12.239357 22.973990 3.421396 0.127226 1.202070 0.91120917E+01 0.91404122E+02 1.785758 1.702668 -1.300651 2.267507 0.995460 3.475422 9.488132 0.511782 1.193090 -0.729435 0.030453 0.019044 0.016822 0.039662 0.009139 0.007049 0.004951 0.006501 -0.006638 -0.008594 -0.006500 0.015094 1.805685 1.906757 0.308659 0.279872 1.804087 -0.021280 1.706211 -0.000001 22 H 3.680228 16.159292 0.210224 0.143155 1.165137 0.87275064E+01 0.86372273E+02 1.744620 1.664324 -1.147618 2.353224 0.996864 3.281863 8.820686 0.520002 1.190192 -0.731867 0.012078 -0.015105 -0.031755 0.037181 -0.002336 -0.009197 0.005075 0.004648 0.025525 -0.008267 -0.007012 0.015279 1.763801 1.630357 0.085849 -0.196230 1.721601 0.308459 1.939444 0.000000 23 H 5.158758 19.984350 1.419012 0.101056 1.272564 0.10266355E+02 0.10583547E+03 1.857611 1.805185 -0.989916 2.397526 0.997349 3.540293 9.718758 0.499152 1.190305 -0.731683 -0.023287 0.025499 0.008442 0.035549 0.000672 0.000507 0.012905 0.004608 -0.024797 -0.017076 0.006275 0.010801 1.902337 2.118266 -0.282361 -0.221120 1.943143 -0.029992 1.645603 0.000000 24 H 6.326475 19.072746 1.957711 0.098394 1.291612 0.10270100E+02 0.10543253E+03 1.845891 1.782643 -0.957249 2.410202 0.997639 3.486195 9.417981 0.514187 1.160340 -0.739513 0.019260 -0.010982 0.027781 0.035544 -0.006081 0.005280 -0.004759 -0.018266 0.012164 -0.013830 0.000608 0.013222 1.893727 2.161743 0.073108 0.317273 1.538174 -0.137751 1.981265 0.000000 25 H 4.097535 18.928255 3.108687 0.137379 1.106138 0.82735243E+01 0.81226513E+02 1.706100 1.634001 -1.292469 2.276965 0.995844 3.410649 9.291129 0.515530 1.210167 -0.724940 0.015507 0.027626 0.018571 0.036722 0.011711 0.001838 0.007107 -0.002621 -0.010975 -0.011729 -0.004116 0.015845 1.731865 1.753383 0.357121 -0.088021 1.777563 0.177462 1.664648 0.000000 26 H 1.186291 16.172428 3.332050 0.124705 1.167279 0.87786034E+01 0.87175822E+02 1.743218 1.663971 -1.286587 2.270397 0.995869 3.456988 9.367164 0.521481 1.182762 -0.731576 -0.029262 -0.017339 0.019148 0.039033 0.006685 -0.008515 -0.005719 0.004667 -0.005601 -0.008332 -0.006124 0.014456 1.766298 1.840267 0.284242 -0.290793 1.688702 0.023609 1.769925 -0.000001 27 H 5.380414 4.639459 13.780183 0.094937 1.306809 0.10394162E+02 0.10699883E+03 1.858411 1.791606 -0.962556 2.405907 0.997636 3.504992 9.473602 0.513795 1.158049 -0.740073 0.019764 -0.027341 0.012824 0.036092 -0.004494 0.006391 -0.005170 -0.014476 0.019895 -0.013128 -0.000061 0.013189 1.908265 2.173613 -0.329157 -0.063065 1.999289 -0.146457 1.551894 0.000000 28 H 4.236224 5.172760 12.842059 0.097686 1.287911 0.10446620E+02 0.10821675E+03 1.873385 1.820891 -1.011395 2.383888 0.997064 3.592297 9.901343 0.496780 1.190209 -0.731337 -0.022390 -0.008247 -0.025678 0.035053 0.000035 -0.001218 0.012684 0.015254 0.005517 -0.017081 0.006475 0.010606 1.920003 2.123369 0.218817 0.280354 1.665202 -0.024009 1.971437 0.000000 29 H 3.104418 3.480908 13.864273 0.136172 1.104140 0.82318989E+01 0.80643522E+02 1.697660 1.624649 -1.233968 2.301742 0.996238 3.401730 9.229707 0.519980 1.202403 -0.726760 0.016112 -0.018341 -0.026215 0.035822 -0.002477 -0.011754 0.006580 0.004222 0.004837 -0.011482 -0.004011 0.015494 1.723673 1.739435 0.073680 -0.346615 1.672100 0.202741 1.759484 0.000000 30 H 2.662345 6.381226 16.623463 0.139520 1.161767 0.87099539E+01 0.86149599E+02 1.736817 1.658263 -1.175388 2.336236 0.996631 3.314022 8.902702 0.523054 1.183919 -0.732882 0.010746 0.030688 0.016542 0.036481 0.009725 0.003064 0.004224 -0.008939 -0.019423 -0.007916 -0.007276 0.015193 1.757752 1.623652 0.184833 -0.097557 1.920822 0.313396 1.728781 0.000000 31 H 0.143643 3.297011 16.560396 0.127226 1.202070 0.91120904E+01 0.91404105E+02 1.785757 1.702668 -1.300651 2.267507 0.995460 3.475423 9.488134 0.511782 1.193090 -0.729435 -0.030453 -0.019044 0.016822 0.039662 0.009139 -0.007049 -0.004951 0.006501 -0.006638 -0.008594 -0.006500 0.015094 1.805685 1.906757 0.308658 -0.279872 1.804086 0.021280 1.706211 -0.000001 32 H 8.702772 10.111708 13.349224 0.143155 1.165137 0.87275076E+01 0.86372293E+02 1.744621 1.664325 -1.147618 2.353224 0.996864 3.281863 8.820688 0.520001 1.190193 -0.731867 -0.012078 0.015105 -0.031755 0.037181 -0.002336 0.009197 -0.005075 0.004648 0.025525 -0.008267 -0.007012 0.015279 1.763801 1.630358 0.085849 0.196230 1.721602 -0.308460 1.939445 0.000000 33 H 7.224242 6.286650 14.558012 0.101056 1.272564 0.10266353E+02 0.10583544E+03 1.857611 1.805184 -0.989915 2.397526 0.997349 3.540293 9.718757 0.499152 1.190305 -0.731683 0.023287 -0.025499 0.008442 0.035549 0.000672 -0.000507 -0.012905 0.004608 -0.024797 -0.017076 0.006275 0.010801 1.902337 2.118265 -0.282361 0.221120 1.943143 0.029992 1.645603 0.000000 34 H 6.056525 7.198254 15.096711 0.098394 1.291612 0.10270100E+02 0.10543253E+03 1.845891 1.782643 -0.957249 2.410202 0.997639 3.486195 9.417981 0.514187 1.160340 -0.739513 -0.019260 0.010982 0.027781 0.035544 -0.006081 -0.005280 0.004759 -0.018266 0.012164 -0.013830 0.000608 0.013222 1.893727 2.161743 0.073108 -0.317273 1.538174 0.137751 1.981265 0.000000 35 H 8.285465 7.342745 16.247687 0.137379 1.106138 0.82735231E+01 0.81226497E+02 1.706099 1.634001 -1.292469 2.276965 0.995844 3.410649 9.291128 0.515530 1.210167 -0.724941 -0.015507 -0.027626 0.018571 0.036722 0.011711 -0.001838 -0.007107 -0.002621 -0.010975 -0.011729 -0.004116 0.015845 1.731864 1.753382 0.357121 0.088021 1.777563 -0.177462 1.664648 0.000000 36 H 11.196709 10.098572 16.471050 0.124705 1.167279 0.87786035E+01 0.87175827E+02 1.743219 1.663971 -1.286587 2.270397 0.995869 3.456988 9.367165 0.521480 1.182762 -0.731576 0.029262 0.017339 0.019148 0.039033 0.006685 0.008515 0.005719 0.004667 -0.005601 -0.008332 -0.006124 0.014456 1.766298 1.840267 0.284242 0.290794 1.688702 -0.023609 1.769925 -0.000001 37 H 5.380414 8.496041 12.497817 0.094937 1.306809 0.10394162E+02 0.10699883E+03 1.858411 1.791606 -0.962556 2.405907 0.997636 3.504992 9.473602 0.513795 1.158049 -0.740073 0.019764 0.027341 -0.012824 0.036092 0.004494 -0.006391 -0.005170 -0.014476 0.019895 -0.013128 -0.000061 0.013189 1.908265 2.173613 0.329157 0.063065 1.999289 -0.146457 1.551894 0.000000 38 H 4.236224 7.962740 13.435941 0.097686 1.287911 0.10446622E+02 0.10821676E+03 1.873385 1.820891 -1.011395 2.383888 0.997064 3.592298 9.901343 0.496780 1.190209 -0.731337 -0.022390 0.008247 0.025678 0.035053 -0.000035 0.001218 0.012684 0.015254 0.005517 -0.017081 0.006475 0.010606 1.920002 2.123369 -0.218817 -0.280354 1.665202 -0.024009 1.971436 0.000000 39 H 3.104418 9.654593 12.413727 0.136172 1.104140 0.82319029E+01 0.80643573E+02 1.697661 1.624649 -1.233968 2.301742 0.996238 3.401730 9.229708 0.519980 1.202404 -0.726760 0.016112 0.018341 0.026215 0.035822 0.002477 0.011754 0.006580 0.004222 0.004837 -0.011482 -0.004011 0.015494 1.723673 1.739435 -0.073679 0.346615 1.672101 0.202742 1.759484 0.000000 40 H 2.662345 6.754274 9.654537 0.139520 1.161768 0.87099553E+01 0.86149616E+02 1.736817 1.658263 -1.175388 2.336236 0.996631 3.314022 8.902702 0.523054 1.183919 -0.732882 0.010746 -0.030688 -0.016542 0.036481 -0.009725 -0.003064 0.004224 -0.008939 -0.019423 -0.007916 -0.007276 0.015193 1.757752 1.623652 -0.184834 0.097557 1.920822 0.313397 1.728781 0.000000 41 H 0.143643 9.838489 9.717604 0.127226 1.202070 0.91120906E+01 0.91404107E+02 1.785757 1.702668 -1.300651 2.267507 0.995460 3.475423 9.488134 0.511782 1.193090 -0.729435 -0.030453 0.019044 -0.016822 0.039662 -0.009139 0.007049 -0.004951 0.006501 -0.006638 -0.008594 -0.006500 0.015094 1.805685 1.906757 -0.308659 0.279872 1.804087 0.021280 1.706211 -0.000001 42 H 8.702772 3.023792 12.928776 0.143155 1.165137 0.87275066E+01 0.86372275E+02 1.744620 1.664324 -1.147618 2.353224 0.996864 3.281863 8.820686 0.520002 1.190192 -0.731867 -0.012078 -0.015105 0.031755 0.037181 0.002336 -0.009197 -0.005075 0.004648 0.025525 -0.008267 -0.007012 0.015279 1.763801 1.630357 -0.085849 -0.196230 1.721601 -0.308459 1.939444 0.000000 43 H 7.224242 6.848850 11.719988 0.101056 1.272564 0.10266353E+02 0.10583544E+03 1.857611 1.805184 -0.989915 2.397526 0.997349 3.540293 9.718757 0.499152 1.190305 -0.731683 0.023287 0.025499 -0.008442 0.035549 -0.000672 0.000507 -0.012905 0.004608 -0.024797 -0.017076 0.006275 0.010801 1.902337 2.118265 0.282361 -0.221120 1.943143 0.029992 1.645603 0.000000 44 H 6.056525 5.937246 11.181289 0.098394 1.291612 0.10270099E+02 0.10543252E+03 1.845891 1.782643 -0.957249 2.410202 0.997639 3.486195 9.417980 0.514187 1.160340 -0.739513 -0.019260 -0.010982 -0.027781 0.035544 0.006081 0.005280 0.004759 -0.018266 0.012164 -0.013830 0.000608 0.013222 1.893727 2.161742 -0.073108 0.317273 1.538173 0.137751 1.981265 0.000000 45 H 8.285465 5.792756 10.030313 0.137379 1.106139 0.82735286E+01 0.81226563E+02 1.706100 1.634001 -1.292469 2.276965 0.995844 3.410649 9.291128 0.515530 1.210167 -0.724941 -0.015507 0.027626 -0.018571 0.036722 -0.011711 0.001838 -0.007107 -0.002621 -0.010975 -0.011729 -0.004116 0.015845 1.731865 1.753383 -0.357121 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1.625129 9.399306 4.505694 11.282586 -0.000000 310 O 5.073315 21.290544 13.894493 -0.206062 31.305120 0.32690095E+03 0.69039357E+04 8.000242 5.486593 0.467537 2.277609 0.999386 22.262125 53.937148 0.839856 0.345319 -1.156023 -0.017512 -0.107861 0.144153 0.180889 -0.139221 -0.032475 -0.003633 -0.008254 -0.217676 -0.118106 -0.059075 0.177181 11.249835 15.888325 -7.811880 -4.786030 10.612027 2.816415 7.249152 0.000001 311 O 2.008523 25.054653 13.159760 -0.582180 29.983282 0.45462697E+03 0.10455541E+05 7.542424 6.455260 0.549084 2.220467 0.999103 27.191085 69.370739 0.774839 0.343719 -1.154170 0.002252 -0.016180 0.026867 0.031444 0.052242 0.008230 -0.010147 -0.063064 0.129929 -0.083839 0.036511 0.047328 8.576772 6.459038 -1.654449 0.879399 10.558270 -4.038060 8.713006 -0.000000 312 O 2.606622 20.083129 18.236406 -0.583014 29.882732 0.46497380E+03 0.10746903E+05 7.503492 6.526287 0.599539 2.233753 0.999110 27.360408 69.829691 0.771465 0.343507 -1.155093 0.004054 0.028271 -0.014788 0.032161 -0.001065 0.058295 -0.016234 -0.082461 -0.052570 -0.084508 0.026859 0.057649 8.334923 6.195510 0.077928 -0.896019 8.558286 -3.823678 10.250973 0.000000 313 O 0.481699 24.863400 14.760878 -0.585148 31.561167 0.48061211E+03 0.11204580E+05 7.826852 6.658800 0.548873 2.218926 0.999026 27.352465 70.192648 0.759411 0.345962 -1.152627 0.036530 -0.013313 0.007799 0.039655 0.009291 -0.000433 0.068983 0.054646 -0.084770 -0.090442 0.037757 0.052685 8.970443 10.545662 -4.709374 0.540906 10.325019 -0.906459 6.040649 -0.000001 314 O 1.026551 21.673838 18.314978 -0.577528 31.453667 0.46623036E+03 0.10788852E+05 7.815816 6.551849 0.520789 2.213185 0.999063 27.128036 69.396370 0.766607 0.345270 -1.153013 0.035200 0.011400 -0.018324 0.041289 0.010817 0.004183 0.066532 0.067972 -0.027796 -0.086835 0.032230 0.054605 9.097292 9.122836 0.542206 -4.759714 6.125631 -1.146768 12.043411 -0.000001 315 O 4.097535 7.313584 1.558285 -0.203389 31.378466 0.32572816E+03 0.68748818E+04 8.015890 5.480279 0.478294 2.281007 0.999443 22.245729 53.929116 0.839296 0.345765 -1.155332 -0.013405 0.145962 -0.112918 0.185027 -0.032805 -0.139095 0.000035 0.114217 0.091656 -0.115518 -0.062144 0.177662 11.250796 16.161332 -4.763604 -7.762478 7.195977 2.714195 10.395079 0.000001 316 O 11.865391 8.094883 5.144707 -0.579913 30.302822 0.47081440E+03 0.10916538E+05 7.595867 6.579444 0.576438 2.228442 0.998948 27.308590 69.821447 0.766145 0.344794 -1.153946 0.027511 0.005606 -0.014187 0.031457 -0.002645 -0.006702 0.062206 0.086445 -0.026703 -0.087842 0.036052 0.051790 8.555955 9.628601 0.457266 -4.144357 5.947650 -0.941659 10.091615 -0.000001 317 O 1.589977 11.527452 0.254897 -0.579810 30.495383 0.47027159E+03 0.10903968E+05 7.628265 6.581733 0.555882 2.222968 0.999035 27.252662 69.744511 0.764728 0.345432 -1.153078 0.003031 -0.016141 0.032316 0.036250 0.064000 0.006704 -0.001013 0.006496 0.129429 -0.085876 0.038758 0.047117 8.561938 6.003527 -0.781012 0.082441 10.585955 -4.131826 9.096333 0.000000 318 O 0.038387 11.748391 1.855227 -0.576791 30.116983 0.45782798E+03 0.10543047E+05 7.560478 6.478875 0.555003 2.223818 0.999127 27.141547 69.191443 0.773596 0.343818 -1.154591 0.024529 -0.021996 0.005605 0.033420 -0.008232 0.006944 0.058759 0.043898 -0.119213 -0.083485 0.039023 0.044461 8.597921 8.307607 -4.019376 0.383473 11.425778 -1.114162 6.060377 -0.000001 319 O 1.025312 6.472912 5.199365 -0.581546 31.284109 0.47063808E+03 0.10915742E+05 7.786118 6.582721 0.512774 2.209687 0.999082 27.219596 69.694329 0.764865 0.345267 -1.153095 0.005065 0.035719 -0.015522 0.039274 0.007241 0.062413 -0.002995 -0.084158 0.012535 -0.087388 0.040070 0.047318 8.997131 6.309498 0.989537 -1.625129 9.399306 -4.505694 11.282587 -0.000000 320 O 7.309685 4.980456 0.755493 -0.206062 31.305124 0.32690111E+03 0.69039399E+04 8.000243 5.486595 0.467537 2.277609 0.999386 22.262126 53.937151 0.839856 0.345319 -1.156023 0.017512 0.107861 0.144153 0.180889 -0.139221 0.032475 0.003633 -0.008254 -0.217676 -0.118106 -0.059075 0.177181 11.249836 15.888329 -7.811881 4.786030 10.612028 -2.816414 7.249152 0.000001 321 O 10.374477 1.216347 0.020760 -0.582180 29.983278 0.45462690E+03 0.10455539E+05 7.542423 6.455259 0.549085 2.220467 0.999103 27.191084 69.370734 0.774839 0.343719 -1.154170 -0.002252 0.016180 0.026867 0.031444 0.052242 -0.008230 0.010147 -0.063064 0.129929 -0.083839 0.036511 0.047328 8.576771 6.459038 -1.654448 -0.879399 10.558269 4.038060 8.713006 -0.000000 322 O 9.776378 6.187871 5.097406 -0.583014 29.882733 0.46497380E+03 0.10746903E+05 7.503492 6.526287 0.599539 2.233753 0.999110 27.360408 69.829691 0.771465 0.343507 -1.155093 -0.004054 -0.028271 -0.014788 0.032161 -0.001065 -0.058295 0.016234 -0.082461 -0.052570 -0.084508 0.026859 0.057649 8.334923 6.195510 0.077928 0.896020 8.558286 3.823678 10.250974 0.000000 323 O 11.901301 1.407600 1.621878 -0.585148 31.561166 0.48061209E+03 0.11204579E+05 7.826851 6.658800 0.548873 2.218926 0.999026 27.352465 70.192647 0.759411 0.345962 -1.152627 -0.036530 0.013313 0.007799 0.039655 0.009291 0.000433 -0.068983 0.054646 -0.084770 -0.090442 0.037757 0.052685 8.970443 10.545661 -4.709374 -0.540906 10.325018 0.906459 6.040649 -0.000001 324 O 11.356449 4.597162 5.175978 -0.577528 31.453667 0.46623037E+03 0.10788852E+05 7.815816 6.551849 0.520790 2.213185 0.999063 27.128035 69.396369 0.766607 0.345270 -1.153013 -0.035200 -0.011400 -0.018324 0.041289 0.010817 -0.004183 -0.066532 0.067972 -0.027796 -0.086835 0.032230 0.054605 9.097293 9.122836 0.542206 4.759714 6.125631 1.146768 12.043412 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000009 The total net atomic charge of the unit cell is -0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 1024272 The rms potential error without charges in kcal/mol is= 5.40117 The rms potential error with partial charges in kcal/mol is= 1.14713 The RRMSE value at monopole order= 0.21239 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.15748 The RRMSE value at monopole order with cloud penetration is= 0.21430 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.40411 The RRMSE value at dipole order= 0.07482 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.39448 The RRMSE value at dipole order with cloud penetration= 0.07304 ****************************************************** 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.