284 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.608600 0.000000 0.000000 }, { 7.572706 18.772341 0.000000 }, { 7.474150 4.505801 18.895413 }] Zn 12.299236 6.341369 9.884002 0.926305 Zn 13.809580 9.102669 9.952025 0.965957 Zn 10.675426 8.980911 9.925571 0.923105 Zn 12.222031 8.126865 7.231275 1.033955 Zn 21.603003 15.286321 1.775224 0.940474 Zn 29.116350 21.624642 18.136384 0.933986 Zn 30.718390 18.920598 18.134495 0.963392 Zn 27.435926 18.885214 18.053811 1.026525 Zn 21.356220 16.936773 9.011411 0.926305 Zn 19.845876 14.175473 8.943388 0.965957 Zn 22.980030 14.297231 8.969842 0.923105 Zn 21.433425 15.151277 11.664138 1.033955 Zn 12.052453 7.991821 17.120189 0.940474 Zn 4.539106 1.653500 0.759029 0.933986 Zn 2.937066 4.357544 0.760918 0.963392 Zn 6.219530 4.392928 0.841602 1.026525 H 9.861110 4.306443 12.635363 0.115266 H 16.270451 12.048350 8.022992 0.122657 H 24.039609 4.725657 15.416767 0.123820 H 18.754201 13.751146 4.551905 0.129855 H 15.413544 9.692424 4.897691 0.123586 H 17.614052 13.350970 6.715430 0.121489 H 27.397289 15.311612 15.724763 0.111785 H 24.407641 13.826536 4.568911 0.130686 H 10.172676 11.936356 12.930131 0.114504 H 21.103628 19.417893 6.840140 0.126672 H 13.200188 2.504795 8.134475 0.119343 H 7.985446 11.928436 8.189272 0.122965 H 15.405571 20.343351 15.743658 0.116096 H 25.239424 13.234510 6.864704 0.124574 H 13.834461 2.015129 1.334016 0.123305 H 13.653927 3.851395 2.626462 0.118927 H 21.396740 18.416373 4.568911 0.132203 H 16.845204 21.214727 14.194234 0.116495 H 13.286510 4.871912 4.922255 0.123493 H 7.691697 12.328804 1.366138 0.120376 H 12.748936 15.738189 15.443221 0.126445 H 9.162926 11.255807 2.660474 0.116775 H 9.980653 10.622332 4.971383 0.123175 H 14.059679 14.160604 14.046850 0.114340 H 27.462582 13.440355 14.411531 0.112578 H 14.140752 12.364884 12.641031 0.109536 H 24.642795 6.544210 13.856006 0.116596 H 18.002599 11.284238 1.449278 0.116821 H 23.183230 21.313013 13.937257 0.120561 H 7.462520 7.503142 12.374606 0.112849 H 14.961255 4.399549 12.427513 0.114117 H 16.496967 10.123836 2.707713 0.118935 H 17.280240 7.638822 12.085506 0.117382 H 19.593372 4.793149 14.857463 0.126233 H 24.870133 20.321188 15.233482 0.110868 H 18.904096 6.625070 13.368505 0.121416 H 23.794346 18.971699 6.260050 0.115266 H 17.385005 11.229792 10.872421 0.122657 H 9.615847 18.552485 3.478646 0.123820 H 14.901255 9.526996 14.343508 0.129855 H 18.241912 13.585718 13.997722 0.123586 H 16.041404 9.927172 12.179983 0.121489 H 6.258167 7.966530 3.170650 0.111785 H 9.247815 9.451606 14.326502 0.130686 H 23.482780 11.341786 5.965282 0.114504 H 12.551828 3.860249 12.055273 0.126672 H 20.455268 20.773347 10.760938 0.119343 H 25.670010 11.349706 10.706141 0.122965 H 18.249885 2.934791 3.151755 0.116096 H 8.416032 10.043632 12.030709 0.124574 H 19.820995 21.263013 17.561397 0.123305 H 20.001529 19.426747 16.268951 0.118927 H 12.258716 4.861769 14.326502 0.132203 H 16.810252 2.063415 4.701179 0.116495 H 20.368946 18.406230 13.973158 0.123493 H 25.963759 10.949338 17.529275 0.120376 H 20.906520 7.539953 3.452192 0.126445 H 24.492530 12.022335 16.234939 0.116775 H 23.674803 12.655810 13.924030 0.123175 H 19.595777 9.117538 4.848563 0.114340 H 6.192874 9.837787 4.483882 0.112578 H 19.514704 10.913258 6.254382 0.109536 H 9.012661 16.733932 5.039407 0.116596 H 15.652857 11.993904 17.446135 0.116821 H 10.472226 1.965129 4.958156 0.120561 H 26.192936 15.775000 6.520807 0.112849 H 18.694201 18.878593 6.467900 0.114117 H 17.158489 13.154306 16.187700 0.118935 H 16.375216 15.639320 6.809907 0.117382 H 14.062084 18.484993 4.037950 0.126233 H 8.785323 2.956954 3.661931 0.110868 H 14.751360 16.653072 5.526908 0.121416 C 14.793399 9.899354 7.458020 0.629736 C 29.296295 16.908034 16.641190 0.621891 C 31.724427 21.243996 16.733778 0.614063 C 9.803319 6.612334 11.386376 0.609069 C 9.102104 4.772154 12.903678 -0.153148 C 16.383272 11.837628 7.123571 -0.107468 C 15.708670 10.722388 6.571825 -0.022452 C 24.815102 4.276166 15.169238 -0.162069 C 18.312232 13.018415 4.187224 -0.145196 C 15.876631 10.411112 5.258593 -0.173606 C 29.369159 15.704930 15.720984 -0.021243 C 8.248748 4.184902 13.865454 0.085448 C 17.410887 12.271746 4.992168 0.082855 C 8.853806 6.005334 12.351931 -0.029538 C 17.196555 12.605099 6.350748 -0.129480 C 7.069589 4.871302 14.216909 0.093640 C 28.214399 15.014551 15.392203 -0.121480 C 14.055544 21.833499 15.734210 -0.015597 C 7.385622 12.640436 5.058302 0.079658 C 25.087004 13.306909 4.200450 -0.154049 C 10.951382 12.386972 13.158766 -0.158863 C 21.058045 20.255806 6.441446 -0.132952 C 13.282739 2.600287 7.212379 -0.107227 C 13.197747 3.876268 6.651185 -0.024373 C 13.623160 1.605228 5.046965 0.081635 C 9.111139 11.149575 6.702203 -0.020148 C 10.881803 13.472635 14.043071 0.088506 C 8.102296 11.924435 7.267176 -0.106534 C 12.931692 5.074338 7.510927 0.619672 C 15.213257 21.167523 15.358192 -0.108395 C 7.270914 12.686498 6.471679 -0.128605 C 13.798833 1.923842 2.258002 -0.105179 C 18.540631 12.674250 2.877771 -0.038108 C 13.666370 3.011154 3.023266 -0.146895 C 12.188533 10.823427 11.671697 0.614303 C 6.585263 13.202128 2.839981 -0.017772 C 19.503215 13.450355 2.038815 0.617516 C 10.016837 10.316478 7.561944 0.608881 C 21.356840 19.269005 4.200450 -0.155848 C 13.883454 0.648162 2.836201 -0.015834 C 16.085148 21.690049 14.439875 -0.141939 C 12.146951 11.975545 12.622136 -0.024942 C 13.544992 2.899304 4.459317 0.077359 C 21.596274 18.201032 1.957565 0.599572 C 13.333879 4.022961 5.298274 -0.170686 C 24.177521 13.857187 1.950007 0.610943 C 7.620361 12.402714 2.290124 -0.105557 C 11.973878 15.276759 15.216476 -0.159149 C 8.492783 11.763421 3.057278 -0.149162 C 12.063061 14.173752 14.377520 0.092251 C 8.419209 11.837868 4.495219 0.080430 C 16.738902 11.158383 4.440422 0.092231 C 9.285872 11.118982 5.337954 -0.178771 C 13.270992 13.719749 13.827663 -0.142225 C 28.245873 13.908316 14.594817 -0.141339 C 13.322434 12.648730 12.981149 -0.108256 C 6.816385 6.094495 13.631151 -0.139440 C 17.846914 11.539713 2.331694 -0.117063 C 23.995678 21.745306 14.073304 -0.141158 C 16.696500 4.211850 13.466761 0.089053 C 14.848616 6.739684 11.322131 0.616655 C 7.665933 6.669358 12.735508 -0.108568 C 15.926217 6.116687 12.149751 -0.028366 C 27.177269 21.302403 16.191479 0.620661 C 15.743341 4.854521 12.642921 -0.157111 C 26.175748 21.893634 15.207028 -0.020447 C 16.960356 10.832463 3.089400 -0.150826 C 17.134062 6.787391 12.427513 -0.108686 C 18.811594 4.328717 14.649614 -0.159125 C 17.888926 4.913342 13.763419 0.093842 C 24.991417 21.178701 14.893365 -0.129603 C 18.100876 6.181739 13.209783 -0.145345 C 18.862057 13.378788 11.437393 0.629736 C 4.359161 6.370108 2.254223 0.621891 C 1.931029 2.034146 2.161635 0.614063 C 23.852137 16.665808 7.509037 0.609069 C 24.553352 18.505988 5.991735 -0.153148 C 17.272184 11.440514 11.771842 -0.107468 C 17.946786 12.555754 12.323588 -0.022452 C 8.840354 19.001976 3.726175 -0.162069 C 15.343224 10.259727 14.708189 -0.145195 C 17.778825 12.867030 13.636820 -0.173606 C 4.286297 7.573212 3.174429 -0.021243 C 25.406708 19.093240 5.029959 0.085448 C 16.244569 11.006396 13.903245 0.082855 C 24.801650 17.272808 6.543482 -0.029538 C 16.458901 10.673043 12.544665 -0.129480 C 26.585867 18.406840 4.678504 0.093640 C 5.441057 8.263591 3.503210 -0.121480 C 19.599912 1.444643 3.161203 -0.015597 C 26.269834 10.637706 13.837111 0.079658 C 8.568452 9.971233 14.694963 -0.154049 C 22.704074 10.891170 5.736647 -0.158863 C 12.597411 3.022336 12.453967 -0.132952 C 20.372717 20.677855 11.683034 -0.107227 C 20.457709 19.401874 12.244228 -0.024373 C 20.032296 21.672914 13.848448 0.081635 C 24.544317 12.128567 12.193210 -0.020148 C 22.773653 9.805507 4.852342 0.088506 C 25.553160 11.353707 11.628237 -0.106534 C 20.723764 18.203804 11.384486 0.619672 C 18.442199 2.110619 3.537221 -0.108395 C 26.384542 10.591644 12.423734 -0.128605 C 19.856623 21.354300 16.637411 -0.105179 C 15.114825 10.603892 16.017642 -0.038108 C 19.989086 20.266988 15.872147 -0.146895 C 21.466923 12.454715 7.223716 0.614303 C 27.070193 10.076014 16.055432 -0.017772 C 14.152241 9.827787 16.856598 0.617516 C 23.638619 12.961664 11.333469 0.608881 C 12.298616 4.009137 14.694963 -0.155848 C 12.199296 3.857639 16.059212 -0.015834 C 17.570308 1.588093 4.455538 -0.141939 C 21.508505 11.302597 6.273277 -0.024942 C 20.110464 20.378838 14.436096 0.077359 C 12.059182 5.077110 16.937848 0.599572 C 20.321577 19.255181 13.597139 -0.170686 C 9.477935 9.420955 16.945406 0.610943 C 26.035095 10.875428 16.605289 -0.105557 C 21.681578 8.001383 3.678937 -0.159149 C 25.162673 11.514721 15.838135 -0.149162 C 21.592395 9.104390 4.517893 0.092251 C 25.236247 11.440274 14.400194 0.080430 C 16.916554 12.119759 14.454991 0.092231 C 24.369584 12.159160 13.557459 -0.178771 C 20.384464 9.558393 5.067750 -0.142225 C 5.409583 9.369826 4.300596 -0.141339 C 20.333022 10.629412 5.914264 -0.108256 C 26.839071 17.183647 5.264262 -0.139440 C 15.808542 11.738429 16.563719 -0.117063 C 9.659778 1.532836 4.822109 -0.141158 C 16.958956 19.066292 5.428652 0.089053 C 18.806840 16.538458 7.573282 0.616655 C 25.989523 16.608784 6.159905 -0.108568 C 17.729239 17.161455 6.745662 -0.028366 C 6.478187 1.975739 2.703934 0.620661 C 17.912115 18.423621 6.252492 -0.157111 C 7.479708 1.384508 3.688385 -0.020447 C 16.695100 12.445679 15.806013 -0.150826 C 16.521394 16.490751 6.467900 -0.108686 C 14.843862 18.949425 4.245799 -0.159125 C 15.766530 18.364800 5.131994 0.093842 C 8.664039 2.099441 4.002048 -0.129603 C 15.554580 17.096403 5.685630 -0.145345 O 12.285781 8.163781 9.254973 -1.021129 O 29.114743 19.787587 18.732346 -1.026728 O 13.316118 20.054033 17.073139 -0.543471 O 9.585550 10.057898 8.744797 -0.533160 O 12.558889 4.845035 8.675640 -0.514655 O 11.107831 10.294565 11.335358 -0.551435 O 10.788632 5.901650 11.041724 -0.547619 O 30.792302 21.971621 17.140029 -0.557745 O 13.327894 10.464941 11.286230 -0.548905 O 14.851573 10.113703 8.687544 -0.533328 O 30.441853 17.397098 16.968081 -0.562940 O 20.192482 14.317200 2.651026 -0.537778 O 15.068783 7.915348 10.896040 -0.558202 O 21.648449 18.402858 0.709901 -0.539008 O 5.747533 13.719909 0.705177 -0.550467 O 27.836898 22.189073 16.839592 -0.542447 O 14.041707 9.079606 6.909486 -0.582667 O 23.261284 14.503538 2.487770 -0.540934 O 21.602390 17.080081 2.531230 -0.536075 O 13.824698 6.079944 11.121840 -0.540630 O 9.523311 7.759103 10.944601 -0.540612 O 28.204409 17.318465 16.984709 -0.545242 O 11.096359 9.947794 7.102219 -0.565780 O 13.076470 6.208551 7.000751 -0.584280 O 19.644537 13.162209 0.854073 -0.566403 O 27.198859 20.108997 16.366829 -0.548828 O 21.369675 15.114361 9.640440 -1.021129 O 4.540713 3.490555 0.163067 -1.026728 O 20.339338 3.224109 1.822274 -0.543471 O 24.069906 13.220244 10.150616 -0.533160 O 21.096567 18.433107 10.219773 -0.514655 O 22.547625 12.983577 7.560055 -0.551435 O 22.866824 17.376492 7.853689 -0.547619 O 2.863154 1.306521 1.755384 -0.557745 O 20.327562 12.813201 7.609183 -0.548905 O 18.803883 13.164439 10.207869 -0.533328 O 3.213603 5.881044 1.927332 -0.562940 O 13.462974 8.960942 16.244387 -0.537778 O 18.586673 15.362794 7.999373 -0.558202 O 12.007007 4.875284 18.185512 -0.539008 O 9.299323 9.558233 18.190236 -0.550467 O 5.818558 1.089069 2.055821 -0.542447 O 19.613749 14.198536 11.985927 -0.582667 O 10.394172 8.774604 16.407643 -0.540934 O 12.053066 6.198061 16.364183 -0.536075 O 19.830758 17.198198 7.773573 -0.540630 O 24.132145 15.519039 7.950812 -0.540612 O 5.451047 5.959677 1.910704 -0.545242 O 22.559097 13.330348 11.793194 -0.565779 O 20.578986 17.069591 11.894662 -0.584280 O 14.010919 10.115933 18.041340 -0.566403 O 6.456597 3.169145 2.528584 -0.548828 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 12.299236 6.341369 9.884002 0.926305 90.108204 0.17890308E+04 0.56548591E+05 16.749948 14.084493 0.067181 1.886260 0.998786 46.210690 127.594666 0.466022 0.415811 -1.127781 0.016022 -0.031212 0.030037 0.046186 0.011105 -0.012399 -0.054746 -0.122805 -0.065849 -0.056572 -0.042463 0.099036 20.483635 18.701874 -1.906826 -2.343408 21.728890 2.433979 21.020140 0.000001 2 Zn 13.809580 9.102669 9.952025 0.965957 84.907650 0.17157515E+04 0.53618232E+05 16.106864 13.791935 0.048293 1.895995 0.998253 44.975740 123.104073 0.471434 0.415745 -1.128878 0.017326 0.010763 0.001988 0.020493 0.054516 0.054964 0.031606 0.060778 -0.084373 -0.058042 -0.048323 0.106364 19.559853 18.120914 0.119157 -1.535769 19.275353 -1.222758 21.283291 0.000000 3 Zn 10.675426 8.980911 9.925571 0.923105 89.837174 0.18003872E+04 0.57031289E+05 16.750296 14.148180 0.043990 1.877600 0.998774 46.430063 128.587313 0.463759 0.416933 -1.126356 -0.023819 0.027457 0.028653 0.046285 -0.044920 -0.058560 0.011074 0.105354 -0.094811 -0.063987 -0.045614 0.109601 20.490894 18.269001 -2.119639 0.724945 21.220848 -3.228421 21.982834 0.000000 4 Zn 12.222031 8.126865 7.231275 1.033955 80.493565 0.15719611E+04 0.48119414E+05 15.792221 13.392062 0.159233 1.926727 0.999433 43.988402 119.633495 0.467674 0.427843 -1.119461 0.024949 0.012414 -0.092765 0.096860 0.026368 0.020135 0.018494 0.057028 0.383576 -0.103205 -0.029195 0.132400 19.349030 18.061997 -4.436204 -0.213125 24.876883 -0.102191 15.108210 0.000000 5 Zn 21.603003 15.286321 1.775224 0.940474 84.201466 0.17634203E+04 0.55515771E+05 16.005850 13.978921 0.041208 1.882702 0.998653 45.818058 126.087992 0.468191 0.415549 -1.128421 0.021452 -0.003172 0.049274 0.053835 0.003691 -0.002451 0.017177 -0.027725 0.339686 -0.071084 -0.044036 0.115120 18.316681 16.693750 0.950247 -0.690666 20.502199 -0.981322 17.754095 0.000001 6 Zn 29.116350 21.624642 18.136384 0.933986 88.092650 0.17804123E+04 0.56220212E+05 16.527769 14.068300 0.034306 1.878164 0.998663 46.115224 127.356059 0.465308 0.416864 -1.126829 0.026115 0.046151 -0.015131 0.055144 0.005196 0.002550 -0.033974 -0.168186 -0.140882 -0.062282 -0.052549 0.114831 19.662379 18.292372 -0.499056 1.498248 16.089114 0.373482 24.605652 -0.000000 7 Zn 30.718390 18.920598 18.134495 0.963392 84.026469 0.17248191E+04 0.53993651E+05 16.033586 13.853502 0.043391 1.892414 0.998162 45.176643 123.916693 0.468921 0.417260 -1.127414 0.023357 -0.014939 -0.009284 0.029239 -0.069260 -0.043845 0.018252 0.090796 -0.127767 -0.064242 -0.053778 0.118020 19.028008 15.735392 1.763898 0.374093 19.926460 -0.594468 21.422170 0.000000 8 Zn 27.435926 18.885214 18.053811 1.026525 76.361540 0.15463130E+04 0.47114205E+05 15.212457 13.244623 0.190676 1.939976 0.999138 43.782015 118.582602 0.472540 0.425415 -1.121670 -0.060442 -0.045369 -0.036854 0.084082 0.036229 0.040937 0.044078 0.138832 -0.197814 -0.098524 -0.026438 0.124962 17.769748 13.139127 -0.821101 0.485121 18.337312 -4.087422 21.832805 -0.000000 9 Zn 21.356220 16.936773 9.011411 0.926305 90.108205 0.17890308E+04 0.56548592E+05 16.749948 14.084492 0.067181 1.886260 0.998786 46.210691 127.594666 0.466022 0.415811 -1.127781 -0.016022 0.031212 -0.030037 0.046186 0.011105 -0.012399 -0.054746 -0.122805 -0.065849 -0.056572 -0.042463 0.099036 20.483634 18.701873 -1.906826 -2.343408 21.728890 2.433978 21.020139 0.000001 10 Zn 19.845876 14.175473 8.943388 0.965957 84.907652 0.17157516E+04 0.53618233E+05 16.106864 13.791935 0.048293 1.895995 0.998253 44.975741 123.104074 0.471434 0.415745 -1.128878 -0.017326 -0.010763 -0.001988 0.020493 0.054516 0.054964 0.031606 0.060778 -0.084373 -0.058042 -0.048323 0.106364 19.559853 18.120914 0.119157 -1.535770 19.275352 -1.222758 21.283292 0.000000 11 Zn 22.980030 14.297231 8.969842 0.923105 89.837174 0.18003872E+04 0.57031290E+05 16.750296 14.148180 0.043990 1.877600 0.998774 46.430063 128.587314 0.463759 0.416933 -1.126356 0.023819 -0.027457 -0.028653 0.046285 -0.044920 -0.058560 0.011074 0.105354 -0.094811 -0.063987 -0.045614 0.109601 20.490894 18.269001 -2.119639 0.724945 21.220848 -3.228420 21.982834 0.000000 12 Zn 21.433425 15.151277 11.664138 1.033955 80.493576 0.15719614E+04 0.48119423E+05 15.792223 13.392063 0.159233 1.926727 0.999433 43.988402 119.633501 0.467674 0.427843 -1.119461 -0.024949 -0.012414 0.092765 0.096860 0.026368 0.020135 0.018494 0.057028 0.383576 -0.103205 -0.029195 0.132400 19.349033 18.062000 -4.436205 -0.213125 24.876888 -0.102191 15.108212 0.000000 13 Zn 12.052453 7.991821 17.120189 0.940474 84.201464 0.17634203E+04 0.55515768E+05 16.005850 13.978921 0.041208 1.882702 0.998653 45.818057 126.087990 0.468191 0.415549 -1.128421 -0.021452 0.003172 -0.049274 0.053835 0.003691 -0.002451 0.017177 -0.027725 0.339686 -0.071084 -0.044036 0.115120 18.316681 16.693750 0.950247 -0.690666 20.502199 -0.981322 17.754095 0.000001 14 Zn 4.539106 1.653500 0.759029 0.933986 88.092649 0.17804123E+04 0.56220211E+05 16.527769 14.068300 0.034306 1.878164 0.998663 46.115223 127.356059 0.465308 0.416864 -1.126829 -0.026115 -0.046151 0.015131 0.055144 0.005196 0.002550 -0.033974 -0.168186 -0.140882 -0.062282 -0.052549 0.114831 19.662379 18.292372 -0.499056 1.498248 16.089115 0.373482 24.605652 -0.000000 15 Zn 2.937066 4.357544 0.760918 0.963392 84.026469 0.17248191E+04 0.53993651E+05 16.033586 13.853502 0.043391 1.892414 0.998162 45.176643 123.916694 0.468921 0.417260 -1.127414 -0.023357 0.014939 0.009284 0.029239 -0.069260 -0.043845 0.018252 0.090796 -0.127767 -0.064242 -0.053778 0.118020 19.028008 15.735393 1.763898 0.374093 19.926461 -0.594468 21.422171 0.000000 16 Zn 6.219530 4.392928 0.841602 1.026525 76.361540 0.15463130E+04 0.47114204E+05 15.212457 13.244623 0.190676 1.939976 0.999138 43.782014 118.582600 0.472540 0.425415 -1.121669 0.060442 0.045369 0.036854 0.084082 0.036229 0.040937 0.044078 0.138832 -0.197814 -0.098524 -0.026438 0.124962 17.769748 13.139127 -0.821100 0.485120 18.337313 -4.087422 21.832805 -0.000000 17 H 9.861110 4.306443 12.635363 0.115266 1.153247 0.85199557E+01 0.85198525E+02 1.823523 1.709814 -1.286757 2.269095 0.993854 3.700582 10.548163 0.476014 1.286742 -0.706057 0.027364 -0.018507 -0.011813 0.035084 -0.004534 -0.003976 0.000161 -0.004224 -0.015943 -0.007659 -0.000418 0.008077 1.889317 2.281169 -0.367422 -0.324348 1.764526 -0.009957 1.622254 0.000000 18 H 16.270451 12.048350 8.022992 0.122657 1.151593 0.81851272E+01 0.80084012E+02 1.760534 1.631994 -0.964223 2.428593 0.998510 3.326708 9.025172 0.513030 1.220233 -0.723975 -0.000933 0.012350 0.038695 0.040629 0.006159 -0.001808 0.010667 -0.007792 0.025501 -0.014012 -0.001775 0.015786 1.844233 1.541815 0.110935 -0.255488 1.530504 0.082165 2.460380 -0.000000 19 H 24.039609 4.725657 15.416767 0.123820 1.139551 0.84431953E+01 0.82727087E+02 1.701112 1.621612 -1.069971 2.375840 0.997632 3.305328 8.789888 0.535238 1.167934 -0.736596 -0.030668 0.019169 0.010621 0.037693 -0.010301 -0.003267 -0.001609 0.000196 -0.025961 -0.011045 -0.003645 0.014690 1.724538 2.057663 -0.169861 -0.326667 1.574632 -0.054714 1.541320 -0.000000 20 H 18.754201 13.751146 4.551905 0.129855 1.025398 0.76134774E+01 0.74121091E+02 1.708118 1.637297 -1.018628 2.409656 0.997828 3.450931 9.747914 0.476479 1.320393 -0.700583 0.020336 0.029739 0.017217 0.039930 0.007976 0.002562 0.009205 -0.009386 0.007327 -0.011084 -0.003906 0.014990 1.745451 1.627586 0.322038 0.001053 1.952714 0.165627 1.656052 0.000000 21 H 15.413544 9.692424 4.897691 0.123586 1.200755 0.88382289E+01 0.87585574E+02 1.762880 1.660140 -1.123446 2.351446 0.996920 3.342689 8.937238 0.528546 1.169380 -0.736433 -0.017172 -0.027261 -0.014184 0.035203 0.006876 0.002825 0.008209 -0.010670 0.014941 -0.011289 -0.002966 0.014255 1.816675 1.808461 0.474223 -0.009290 1.978491 0.134918 1.663074 -0.000000 22 H 17.614052 13.350970 6.715430 0.121489 0.947156 0.64425770E+01 0.60758675E+02 1.670639 1.540062 -1.183566 2.324583 0.995240 3.625501 10.412432 0.470446 1.380537 -0.685966 0.016751 0.026375 0.017375 0.035751 0.008814 -0.005670 0.001073 -0.004060 0.029301 -0.014997 0.003259 0.011738 1.757933 1.604002 0.361175 0.102488 2.117116 0.266415 1.552680 0.000000 23 H 27.397289 15.311612 15.724763 0.111785 1.223584 0.90935992E+01 0.90703313E+02 1.783432 1.683480 -1.012727 2.395043 0.998023 3.364641 9.006696 0.525421 1.168722 -0.736999 -0.034233 0.009721 0.011701 0.037461 0.002258 -0.002551 0.006145 0.024748 -0.030854 -0.015440 -0.002429 0.017869 1.816180 2.085510 -0.274607 -0.277815 1.747773 0.293711 1.615257 0.000000 24 H 24.407641 13.826536 4.568911 0.130686 1.033221 0.77264811E+01 0.75749786E+02 1.738913 1.666509 -1.076049 2.384436 0.996978 3.515567 10.073933 0.463491 1.347923 -0.694669 -0.028615 0.020786 0.016689 0.039108 -0.010150 -0.007059 0.005241 0.005184 0.011967 -0.012473 -0.002835 0.015308 1.778148 1.858491 -0.353242 -0.100517 1.781508 0.094345 1.694446 0.000000 25 H 10.172676 11.936356 12.930131 0.114504 1.082365 0.79105996E+01 0.78226930E+02 1.790302 1.678642 -1.457687 2.187351 0.992399 3.833649 11.132116 0.463683 1.335790 -0.694335 -0.027060 -0.015888 -0.008800 0.032589 0.000432 0.000110 0.003647 0.003639 -0.016547 -0.007159 0.002489 0.004670 1.855708 2.220282 0.410130 0.135331 1.786094 0.257185 1.560747 0.000000 26 H 21.103628 19.417893 6.840140 0.126672 0.918235 0.62526450E+01 0.58604306E+02 1.648308 1.527511 -1.076406 2.379671 0.996568 3.561606 10.240885 0.466986 1.399382 -0.682754 0.001930 -0.033180 0.018682 0.038127 -0.003360 -0.001428 -0.000310 -0.022700 0.035247 -0.017783 0.005961 0.011823 1.722278 1.439750 -0.043763 -0.010844 2.144104 -0.273676 1.582980 0.000000 27 H 13.200188 2.504795 8.134475 0.119343 1.044612 0.72044662E+01 0.68587364E+02 1.669652 1.543808 -0.971281 2.422981 0.998222 3.351411 9.103113 0.518618 1.240555 -0.717716 -0.002522 -0.007098 0.037754 0.038498 0.000749 -0.000484 -0.005532 -0.016106 0.031477 -0.013336 -0.000071 0.013408 1.753610 1.296838 -0.025317 -0.100536 1.530931 0.070821 2.433061 0.000001 28 H 7.985446 11.928436 8.189272 0.122965 1.090818 0.76029105E+01 0.73321041E+02 1.718755 1.587175 -0.990646 2.417720 0.997998 3.352522 9.148701 0.511160 1.242513 -0.717826 -0.007931 0.001598 0.038719 0.039555 -0.007412 -0.003828 0.003124 0.006067 0.032328 -0.013407 0.000312 0.013095 1.804185 1.480538 -0.127204 0.002296 1.417958 -0.102924 2.514059 -0.000000 29 H 15.405571 20.343351 15.743658 0.116096 1.177302 0.86445190E+01 0.84993785E+02 1.726950 1.632735 -0.920199 2.441826 0.998714 3.282769 8.676050 0.538689 1.156437 -0.740213 0.010073 -0.035647 0.015329 0.040089 -0.013151 -0.004266 -0.006239 -0.010230 -0.023006 -0.016227 -0.002029 0.018256 1.754529 1.546995 -0.039691 -0.088110 2.117257 -0.402381 1.599334 0.000000 30 H 25.239424 13.234510 6.864704 0.124574 0.941942 0.64386845E+01 0.60780553E+02 1.674693 1.548252 -1.121236 2.358886 0.995965 3.597503 10.374738 0.464752 1.396103 -0.683283 -0.025726 0.021191 0.019265 0.038497 -0.011686 -0.000781 -0.000289 0.003318 0.037014 -0.017990 0.005611 0.012379 1.755140 1.859253 -0.405378 -0.204443 1.805012 0.176888 1.601156 0.000000 31 H 13.834461 2.015129 1.334016 0.123305 1.140951 0.80989911E+01 0.78193032E+02 1.681836 1.572751 -0.922776 2.448755 0.998823 3.171587 8.254427 0.553922 1.145302 -0.743428 0.001148 0.007617 -0.039294 0.040042 -0.000699 -0.000172 -0.010084 -0.019032 0.038986 -0.016052 -0.003207 0.019259 1.732945 1.338496 -0.015735 -0.056065 1.483514 0.032321 2.376825 -0.000000 32 H 13.653927 3.851395 2.626462 0.118927 1.097298 0.77551763E+01 0.73631970E+02 1.600017 1.509923 -0.819708 2.494877 0.999443 3.083530 7.807093 0.585170 1.102425 -0.754978 0.002661 0.031004 -0.018910 0.036414 -0.000116 -0.003182 -0.001539 -0.028859 0.036477 -0.020818 0.007851 0.012967 1.624540 1.298952 -0.017820 -0.015961 2.035212 -0.255642 1.539455 0.000000 33 H 21.396740 18.416373 4.568911 0.132203 1.024494 0.76172183E+01 0.74241632E+02 1.714504 1.643560 -1.025625 2.407372 0.997787 3.456125 9.800430 0.472552 1.329860 -0.698626 0.000889 -0.035401 0.016778 0.039186 -0.000301 -0.001369 -0.009511 -0.019038 0.010228 -0.011455 -0.003934 0.015388 1.753166 1.452559 -0.064886 -0.014373 2.139560 -0.113928 1.667378 0.000000 34 H 16.845204 21.214727 14.194234 0.116495 1.159578 0.83904999E+01 0.83033197E+02 1.801200 1.677601 -0.950755 2.432128 0.998008 3.447028 9.565695 0.492064 1.257826 -0.714786 0.028304 -0.021552 -0.009593 0.036846 -0.007895 -0.010213 -0.007861 -0.008960 -0.012205 -0.018465 0.006950 0.011515 1.859494 2.351923 -0.378493 -0.329964 1.701605 0.068585 1.524954 0.000001 35 H 13.286510 4.871912 4.922255 0.123493 1.198708 0.88404577E+01 0.87585228E+02 1.759090 1.659265 -1.111687 2.357488 0.997009 3.335300 8.907050 0.529373 1.167853 -0.736909 0.001352 0.033907 -0.015555 0.037329 -0.000220 -0.001483 -0.008827 -0.016441 0.015930 -0.011097 -0.003200 0.014297 1.806486 1.396498 -0.059691 -0.027177 2.350534 -0.086050 1.672427 0.000001 36 H 7.691697 12.328804 1.366138 0.120376 1.148687 0.81555480E+01 0.78871474E+02 1.686589 1.575135 -0.925398 2.444638 0.998816 3.201964 8.338867 0.555170 1.140810 -0.744203 0.005634 -0.005247 -0.038928 0.039682 -0.009443 -0.007868 0.006427 0.004767 0.036570 -0.015836 -0.003101 0.018937 1.746350 1.433098 -0.077453 0.024974 1.396684 -0.015807 2.409268 0.000000 37 H 12.748936 15.738189 15.443221 0.126445 1.146641 0.85199821E+01 0.83805923E+02 1.721483 1.640098 -1.074249 2.377463 0.997508 3.309931 8.866691 0.525942 1.183946 -0.732890 0.032308 0.018366 0.008751 0.038180 0.005904 -0.000107 0.003092 0.018461 -0.026509 -0.010913 -0.004487 0.015400 1.745582 1.867504 0.279563 0.107750 1.834185 0.318087 1.535058 0.000000 38 H 9.162926 11.255807 2.660474 0.116775 1.102145 0.77973764E+01 0.74121763E+02 1.602138 1.511689 -0.810183 2.494752 0.999486 3.101796 7.854124 0.586275 1.099026 -0.755677 0.023918 -0.017490 -0.018284 0.034818 -0.013456 -0.000652 0.001237 0.009083 0.037058 -0.020390 0.007690 0.012700 1.628630 1.795362 -0.351411 -0.204330 1.535850 0.145554 1.554677 -0.000000 39 H 9.980653 10.622332 4.971383 0.123175 1.209200 0.89582503E+01 0.89160563E+02 1.779019 1.677870 -1.134307 2.346331 0.996762 3.359277 9.029402 0.522194 1.178487 -0.734300 0.028929 -0.015627 -0.015669 0.036422 -0.007970 -0.007884 0.003661 0.006257 0.017406 -0.011616 -0.002732 0.014348 1.828924 2.101424 -0.458816 -0.063471 1.692980 0.035767 1.692367 -0.000001 40 H 14.059679 14.160604 14.046850 0.114340 1.178473 0.88207414E+01 0.87544297E+02 1.760484 1.676255 -0.852662 2.475374 0.999070 3.326367 8.958774 0.516627 1.194555 -0.731055 0.030400 0.016587 0.007114 0.035354 0.004316 -0.004135 0.013326 0.007473 -0.027200 -0.019579 0.008600 0.010979 1.776602 2.175500 0.271816 0.106338 1.692343 0.174547 1.461962 0.000000 41 H 27.462582 13.440355 14.411531 0.112578 1.092678 0.78383773E+01 0.77059880E+02 1.788492 1.662566 -1.156084 2.331574 0.995193 3.661319 10.477825 0.471130 1.322401 -0.698573 -0.029671 -0.016851 -0.005555 0.034572 -0.000372 -0.003528 0.012353 0.009300 -0.018632 -0.016703 0.005803 0.010899 1.852429 2.186732 0.513505 0.189194 1.885470 0.235810 1.485084 -0.000000 42 H 14.140752 12.364884 12.641031 0.109536 1.197145 0.86838357E+01 0.87254186E+02 1.869600 1.725480 -1.267678 2.270993 0.994970 3.741644 10.691690 0.474124 1.285700 -0.706182 0.033117 -0.008571 -0.014196 0.037037 0.006633 -0.005149 0.006205 0.014227 -0.019222 -0.014242 0.000934 0.013308 1.972052 2.538814 -0.389327 -0.350620 1.705510 0.240579 1.671833 -0.000000 43 H 24.642795 6.544210 13.856006 0.116596 1.104620 0.79908789E+01 0.76733477E+02 1.633817 1.554437 -0.797803 2.503176 0.999551 3.132513 8.076628 0.562514 1.133921 -0.746811 -0.029611 0.018624 0.008091 0.035904 -0.008111 -0.009558 -0.010029 -0.001493 -0.022176 -0.019835 0.007872 0.011963 1.645074 1.953929 -0.281361 -0.200426 1.605180 -0.006063 1.376114 -0.000001 44 H 18.002599 11.284238 1.449278 0.116821 1.179693 0.84704511E+01 0.82825572E+02 1.726696 1.613393 -0.966227 2.421055 0.998374 3.262582 8.587395 0.543555 1.152405 -0.741166 0.007473 -0.015955 -0.037196 0.041157 0.009615 -0.003037 0.013621 -0.006044 0.026227 -0.018990 0.000374 0.018616 1.789295 1.483027 0.035851 -0.252448 1.499485 0.188529 2.385375 0.000000 45 H 23.183230 21.313013 13.937257 0.120561 1.065398 0.75851006E+01 0.73993150E+02 1.765909 1.642054 -1.062101 2.383324 0.996376 3.577093 10.212032 0.471011 1.333045 -0.696863 -0.032425 -0.016593 -0.003806 0.036623 0.005117 0.007722 -0.010105 -0.003787 -0.022965 -0.017474 0.006199 0.011275 1.827745 2.396725 0.388505 0.243650 1.647968 0.025757 1.438543 0.000000 46 H 7.462520 7.503142 12.374606 0.112849 1.225211 0.87894511E+01 0.87826991E+02 1.850017 1.700928 -1.071685 2.369641 0.996945 3.518949 9.750755 0.496591 1.234359 -0.719552 -0.010821 0.033803 -0.013938 0.038131 -0.009873 -0.003632 -0.007463 0.000722 -0.020356 -0.014652 0.001001 0.013651 1.943812 1.570542 -0.129192 -0.016791 2.595993 -0.455420 1.664900 -0.000000 47 H 14.961255 4.399549 12.427513 0.114117 1.083402 0.78684320E+01 0.77387251E+02 1.765012 1.653785 -1.332424 2.243101 0.994051 3.744225 10.698248 0.477776 1.303470 -0.701478 -0.027026 -0.016188 -0.009382 0.032871 0.002563 0.002785 -0.000149 -0.002094 -0.007817 -0.004645 0.000234 0.004410 1.831454 2.237888 0.365290 0.280473 1.747888 -0.018461 1.508588 0.000000 48 H 16.496967 10.123836 2.707713 0.118935 1.101799 0.77967482E+01 0.74206804E+02 1.611270 1.519291 -0.810614 2.497848 0.999512 3.099916 7.886249 0.579664 1.110196 -0.752829 -0.017127 -0.026810 -0.016365 0.035776 0.013286 -0.005739 0.007162 -0.003749 0.027315 -0.020712 0.008195 0.012518 1.642632 1.572058 0.357729 0.112822 1.785704 0.251245 1.570134 0.000000 49 H 17.280240 7.638822 12.085506 0.117382 1.173658 0.83088935E+01 0.81640981E+02 1.781245 1.641636 -1.021295 2.396772 0.997883 3.398314 9.254001 0.512506 1.216304 -0.724200 0.008974 0.035627 -0.014679 0.039563 0.010134 0.002567 -0.009233 -0.002013 -0.026861 -0.016112 0.000247 0.015865 1.866867 1.539413 0.040222 0.037394 2.505755 -0.407984 1.555433 -0.000000 50 H 19.593372 4.793149 14.857463 0.126233 1.146324 0.84245088E+01 0.82488433E+02 1.711215 1.622657 -1.053609 2.387730 0.997568 3.273242 8.698237 0.533725 1.172033 -0.736039 0.030878 0.018885 0.008751 0.037238 0.008774 0.003443 -0.002984 0.003299 -0.030659 -0.012553 -0.001508 0.014061 1.742006 2.116084 0.216660 0.313319 1.588021 -0.058197 1.521913 -0.000001 51 H 24.870133 20.321188 15.233482 0.110868 1.228859 0.92063033E+01 0.92158911E+02 1.792850 1.698280 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7.728878 0.000001 279 O 24.132145 15.519039 7.950812 -0.540612 34.505586 0.46064324E+03 0.10640924E+05 8.376346 6.563453 0.542221 2.241335 0.997629 26.601530 68.271285 0.756067 0.350696 -1.147075 0.010195 0.014495 -0.016261 0.024051 0.012140 0.047050 -0.016392 -0.095320 -0.027485 -0.078997 0.022652 0.056345 10.200326 6.880303 0.920218 -1.643938 15.187494 -5.009410 8.533179 -0.000001 280 O 5.451047 5.959677 1.910704 -0.545242 33.724833 0.46223463E+03 0.10683793E+05 8.245291 6.581433 0.466112 2.216584 0.997376 26.563959 68.129710 0.754108 0.351406 -1.146829 -0.031723 0.014062 0.003944 0.034923 -0.038571 -0.027396 -0.050867 -0.011162 0.069685 -0.079968 0.018411 0.061556 9.879304 9.643305 -4.236269 -3.123211 11.368363 4.497012 8.626244 0.000000 281 O 22.559097 13.330348 11.793194 -0.565779 35.082414 0.47277097E+03 0.10987367E+05 8.463932 6.629968 0.587993 2.232883 0.998810 27.278287 70.118252 0.755892 0.348661 -1.149257 0.002550 -0.065382 -0.023032 0.069367 0.013651 -0.001774 0.047962 0.025322 -0.145176 -0.075581 0.026735 0.048845 10.638275 16.129792 -5.990079 0.519410 8.992956 -1.062122 6.792079 -0.000001 282 O 20.578986 17.069591 11.894662 -0.584280 36.784871 0.48817236E+03 0.11418322E+05 8.704423 6.700280 0.570726 2.221366 0.998772 27.540421 70.649599 0.759334 0.344861 -1.154254 -0.052393 0.032985 -0.013809 0.063433 0.019556 0.029217 -0.035458 -0.011538 -0.152823 -0.076370 0.028256 0.048113 11.101873 5.571593 -0.602276 -0.594562 20.706814 1.006296 7.027211 0.000001 283 O 14.010919 10.115933 18.041340 -0.566403 34.639694 0.46937781E+03 0.10883938E+05 8.366847 6.593001 0.591567 2.235703 0.998970 27.156677 69.623618 0.760620 0.347276 -1.150924 -0.037603 0.046821 -0.045235 0.075183 -0.062530 -0.002753 -0.007603 -0.007154 0.104530 -0.080507 0.034109 0.046398 10.181356 6.538420 1.062095 -3.630728 6.425198 -1.407970 17.580450 0.000000 284 O 6.456597 3.169145 2.528584 -0.548828 32.601756 0.43827635E+03 0.10005544E+05 8.058250 6.387224 0.596550 2.246205 0.998820 26.740317 68.368928 0.768610 0.349066 -1.147667 -0.028294 -0.020806 0.044737 0.056875 -0.018919 -0.061269 -0.012492 -0.013410 -0.054530 -0.075240 0.019876 0.055364 9.719378 6.790673 -3.133292 2.526512 14.160195 -4.350920 8.207267 -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 0.000006 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= 713882 The rms potential error without charges in kcal/mol is= 6.86281 The rms potential error with partial charges in kcal/mol is= 1.69941 The RRMSE value at monopole order= 0.24763 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.70191 The RRMSE value at monopole order with cloud penetration is= 0.24799 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.39084 The RRMSE value at dipole order= 0.05695 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.37656 The RRMSE value at dipole order with cloud penetration= 0.05487 ****************************************************** 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.