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1.733370 0.088536 C 6.590154 13.125497 1.751246 0.098600 C 7.907295 12.813352 2.494748 -0.335417 C 4.195049 13.058058 0.338073 -0.048865 C 4.666728 11.898113 1.030282 -0.172725 C 4.954852 14.231492 0.411905 -0.107475 C 6.194122 14.289296 1.077690 -0.176078 C 2.962454 13.034937 25.486323 0.620144 C 9.455158 8.805952 8.501313 0.602389 C 1.615166 16.566605 20.510557 -0.038378 C 1.885380 16.255809 19.170958 -0.173874 C 2.254936 17.246965 18.318392 0.102206 C 2.371743 18.578397 18.734701 0.101402 C 2.058033 18.886689 20.054612 -0.175594 C 1.715398 17.884742 20.952514 -0.116488 C 2.586446 17.150624 16.904960 -0.320740 C 2.770000 18.613080 16.357826 0.227064 C 13.979047 0.208097 17.665301 -0.332046 C 1.560767 19.035054 15.508109 -0.319317 C 13.235930 0.928727 14.686370 0.088536 C 14.662091 0.855508 14.704246 0.098601 C 3.925836 18.826957 15.447748 -0.335417 C 13.406135 2.896010 13.291073 -0.048866 C 12.637432 1.907552 13.983282 -0.172726 C 14.802260 2.824718 13.364905 -0.107473 C 15.471955 1.780382 14.030690 -0.176078 C 12.769814 3.951908 12.533323 0.620139 C 1.229257 15.482769 21.454313 0.602380 C -4.030184 12.383671 20.510557 -0.038382 C -3.896134 12.773082 19.170958 -0.173876 C -4.939278 12.597549 18.318392 0.102207 C -6.150736 12.032990 18.734701 0.101403 C -6.260869 11.607163 20.054612 -0.175593 C -5.221840 11.811406 20.952514 -0.116487 C -5.021599 12.932815 16.904960 -0.320740 C -6.379901 12.360550 16.357826 0.227064 C 15.079260 12.002161 17.665301 -0.332046 C -6.140724 11.102336 15.508109 -0.319317 C 14.826734 10.998288 14.686370 0.088535 C 14.177063 12.269989 14.704246 0.098600 C -7.143041 13.254594 15.447748 -0.335417 C 13.037914 10.162048 13.291073 -0.048865 C 14.278296 9.990561 13.983282 -0.172727 C 12.401593 11.406774 13.364905 -0.107474 C 12.971167 12.508915 14.030690 -0.176079 C 12.441641 9.083029 12.533323 0.620147 C -2.898600 12.591383 21.454313 0.602384 C 2.415018 9.586122 20.510557 -0.038382 C 2.010753 9.507507 19.170958 -0.173877 C 2.684342 8.691885 18.318392 0.102208 C 3.778993 7.925010 18.734701 0.101405 C 4.202836 8.042546 20.054612 -0.175592 C 3.506442 8.840250 20.952514 -0.116483 C 2.435153 8.452959 16.904960 -0.320740 C 3.609900 7.562768 16.357826 0.227065 C 4.315194 7.057941 17.665301 -0.332046 C 4.579957 8.399008 15.508109 -0.319318 C 5.310836 7.341184 14.686370 0.088536 C 4.534346 6.142702 14.704246 0.098600 C 3.217205 6.454847 15.447748 -0.335417 C 6.929451 6.210141 13.291073 -0.048865 C 6.457772 7.370086 13.983282 -0.172725 C 6.169648 5.036707 13.364905 -0.107475 C 4.930378 4.978903 14.030690 -0.176078 C 8.162046 6.233262 12.533323 0.620144 C 1.669342 10.462247 21.454313 0.602389 O -1.020784 14.335540 17.919439 -0.548814 O -1.107110 15.754836 16.185292 -0.550977 O 10.736477 3.862503 0.544544 -0.571110 O 8.772781 4.842869 0.934170 -0.556099 O 1.800834 12.984454 17.919439 -0.548801 O 3.073143 12.349567 16.185292 -0.550997 O 9.101287 8.038885 0.544544 -0.571138 O 10.932157 9.249314 0.934170 -0.556128 O -0.780050 11.216404 17.919439 -0.548793 O -1.966033 10.431996 16.185292 -0.551021 O 13.535735 7.366811 0.544544 -0.571168 O 13.668562 5.176016 0.934170 -0.556070 O 12.145284 4.932659 4.966439 -0.548814 O 12.231610 3.513363 3.232292 -0.550977 O 0.388023 15.405696 13.497544 -0.571110 O 2.351719 14.425330 13.887170 -0.556099 O 9.323666 6.283745 4.966439 -0.548801 O 8.051357 6.918632 3.232292 -0.550997 O 2.023213 11.229314 13.497544 -0.571138 O 0.192343 10.018885 13.887170 -0.556128 O 11.904550 8.051795 4.966439 -0.548793 O 13.090533 8.836203 3.232292 -0.551021 O -2.411235 11.901388 13.497544 -0.571168 O -2.544062 14.092183 13.887170 -0.556070 O 0.000000 12.845338 15.337388 -1.043964 O 11.124500 6.422861 2.384388 -1.043964 O 10.103716 4.932659 7.986561 -0.548815 O 10.017390 3.513363 9.720708 -0.550976 O -0.388023 15.405696 25.361456 -0.571111 O -2.351719 14.425330 24.971830 -0.556098 O 12.925334 6.283745 7.986561 -0.548801 O 14.197643 6.918632 9.720708 -0.550997 O -2.023213 11.229314 25.361456 -0.571138 O -0.192343 10.018885 24.971830 -0.556129 O 10.344450 8.051795 7.986561 -0.548792 O 9.158467 8.836203 9.720708 -0.551022 O 2.411235 11.901388 25.361456 -0.571167 O 2.544062 14.092183 24.971830 -0.556071 O 1.020784 14.335540 20.939561 -0.548815 O 1.107110 15.754836 22.673708 -0.550976 O 11.512523 3.862503 12.408456 -0.571111 O 13.476219 4.842869 12.018830 -0.556098 O -1.800834 12.984454 20.939561 -0.548801 O -3.073143 12.349567 22.673708 -0.550997 O 13.147713 8.038885 12.408456 -0.571138 O 11.316843 9.249314 12.018830 -0.556129 O 0.780050 11.216404 20.939561 -0.548792 O 1.966033 10.431996 22.673708 -0.551022 O 8.713265 7.366811 12.408456 -0.571167 O 8.580438 5.176016 12.018830 -0.556071 O 11.124500 6.422861 10.568612 -1.043964 O 0.000000 12.845338 23.521612 -1.043964 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 -0.837230 14.493539 14.723934 0.966725 87.378774 0.17180471E+04 0.53777389E+05 16.481482 13.860564 0.025220 1.885780 0.998410 45.259267 124.505524 0.466642 0.419332 -1.125001 -0.019723 0.037098 -0.022152 0.047497 -0.060996 0.022434 -0.046845 -0.090944 -0.090421 -0.061080 -0.049268 0.110348 20.702890 21.423078 5.234655 1.270117 19.665370 1.235536 21.020222 0.000001 2 Zn 1.845888 12.746492 14.723934 0.966865 87.366763 0.17177365E+04 0.53765257E+05 16.480112 13.859395 0.025030 1.885759 0.998407 45.255612 124.492829 0.466657 0.419337 -1.124997 0.041910 -0.001520 -0.022108 0.047408 -0.008804 -0.051835 0.003946 0.151217 -0.090582 -0.061089 -0.049339 0.110428 20.701150 15.570391 -1.855291 0.434416 25.514606 -1.718246 21.018454 0.000001 3 Zn -1.008658 11.296367 14.723934 0.967023 87.355268 0.17174425E+04 0.53753730E+05 16.478733 13.858235 0.024954 1.885765 0.998408 45.252257 124.480743 0.466675 0.419339 -1.124997 -0.022168 -0.035470 -0.022067 0.047292 0.069999 0.029391 0.042941 -0.060241 -0.090775 -0.061142 -0.049415 0.110557 20.699369 24.633676 -3.377506 -1.704244 16.447816 0.482643 21.016616 0.000001 4 Zn 11.961730 4.774660 1.770934 0.966725 87.378771 0.17180471E+04 0.53777388E+05 16.481482 13.860565 0.025220 1.885780 0.998410 45.259266 124.505523 0.466642 0.419332 -1.125001 0.019723 -0.037098 -0.022152 0.047497 -0.060996 -0.022434 0.046845 -0.090944 -0.090421 -0.061080 -0.049268 0.110348 20.702890 21.423078 5.234655 -1.270117 19.665370 -1.235536 21.020222 0.000001 5 Zn 9.278612 6.521707 1.770934 0.966865 87.366764 0.17177366E+04 0.53765258E+05 16.480112 13.859395 0.025030 1.885759 0.998407 45.255613 124.492830 0.466657 0.419337 -1.124997 -0.041910 0.001520 -0.022108 0.047408 -0.008804 0.051835 -0.003946 0.151217 -0.090582 -0.061089 -0.049339 0.110428 20.701150 15.570391 -1.855290 -0.434416 25.514605 1.718246 21.018453 0.000001 6 Zn 12.133158 7.971832 1.770934 0.967023 87.355265 0.17174424E+04 0.53753728E+05 16.478732 13.858235 0.024954 1.885765 0.998408 45.252256 124.480740 0.466675 0.419339 -1.124997 0.022168 0.035470 -0.022067 0.047292 0.069999 -0.029391 -0.042941 -0.060241 -0.090775 -0.061142 -0.049415 0.110557 20.699369 24.633675 -3.377506 1.704243 16.447815 -0.482642 21.016615 0.000001 7 Zn 0.000000 12.845338 17.263499 0.958158 83.999762 0.17274502E+04 0.54181399E+05 15.961142 13.810409 0.141111 1.918198 0.998809 45.462123 125.461266 0.471653 0.414037 -1.127834 -0.000000 -0.000002 0.056773 0.056773 0.000002 0.000012 0.000196 0.000015 0.341346 -0.056899 -0.056883 0.113782 19.265135 19.904114 0.001764 -0.000177 19.904034 -0.000628 17.987256 0.000002 8 Zn 11.124500 6.422861 4.310499 0.958158 83.999759 0.17274502E+04 0.54181397E+05 15.961142 13.810409 0.141111 1.918198 0.998809 45.462122 125.461265 0.471653 0.414037 -1.127834 0.000000 0.000002 0.056773 0.056773 0.000002 -0.000012 -0.000196 0.000015 0.341346 -0.056899 -0.056883 0.113782 19.265135 19.904115 0.001764 0.000177 19.904033 0.000628 17.987256 0.000002 9 Zn 10.287270 4.774660 11.182066 0.966727 87.378382 0.17180397E+04 0.53777078E+05 16.481412 13.860519 0.025215 1.885779 0.998410 45.259187 124.505064 0.466643 0.419331 -1.125002 -0.019722 -0.037097 0.022152 0.047496 0.060994 -0.022433 -0.046845 -0.090950 -0.090427 -0.061079 -0.049269 0.110348 20.702781 21.422989 -5.234610 -1.270133 19.665266 1.235479 21.020087 0.000001 10 Zn 12.970388 6.521707 11.182066 0.966863 87.367155 0.17177445E+04 0.53765588E+05 16.480183 13.859443 0.025032 1.885759 0.998407 45.255694 124.493301 0.466655 0.419338 -1.124996 0.041909 0.001520 0.022108 0.047407 0.008796 0.051834 0.003946 0.151215 -0.090574 -0.061089 -0.049336 0.110425 20.701254 15.570459 1.855324 -0.434454 25.514719 -1.718214 21.018585 0.000001 11 Zn 10.115842 7.971832 11.182066 0.967022 87.355260 0.17174418E+04 0.53753703E+05 16.478732 13.858232 0.024956 1.885765 0.998408 45.252252 124.480723 0.466675 0.419339 -1.124997 -0.022170 0.035473 0.022067 0.047295 -0.070002 -0.029392 0.042942 -0.060235 -0.090776 -0.061143 -0.049417 0.110560 20.699374 24.633684 3.377520 1.704295 16.447820 0.482650 21.016619 0.000001 12 Zn 0.837230 14.493539 24.135066 0.966727 87.378381 0.17180397E+04 0.53777078E+05 16.481412 13.860519 0.025215 1.885779 0.998410 45.259187 124.505063 0.466643 0.419331 -1.125002 0.019722 0.037097 0.022152 0.047496 0.060994 0.022433 0.046845 -0.090950 -0.090427 -0.061079 -0.049269 0.110348 20.702780 21.422988 -5.234610 1.270132 19.665265 -1.235478 21.020087 0.000001 13 Zn -1.845888 12.746492 24.135066 0.966863 87.367157 0.17177445E+04 0.53765590E+05 16.480183 13.859443 0.025032 1.885759 0.998407 45.255695 124.493303 0.466655 0.419338 -1.124996 -0.041909 -0.001520 0.022108 0.047407 0.008796 -0.051834 -0.003946 0.151215 -0.090574 -0.061089 -0.049336 0.110425 20.701254 15.570459 1.855324 0.434454 25.514719 1.718214 21.018585 0.000001 14 Zn 1.008658 11.296367 24.135066 0.967022 87.355261 0.17174418E+04 0.53753703E+05 16.478732 13.858232 0.024956 1.885765 0.998408 45.252252 124.480723 0.466675 0.419339 -1.124997 0.022170 -0.035473 0.022067 0.047295 -0.070002 0.029392 -0.042942 -0.060235 -0.090777 -0.061143 -0.049417 0.110560 20.699374 24.633684 3.377519 -1.704295 16.447820 -0.482650 21.016620 0.000001 15 Zn 11.124500 6.422861 8.642501 0.958158 83.999765 0.17274503E+04 0.54181403E+05 15.961142 13.810410 0.141111 1.918198 0.998809 45.462124 125.461272 0.471653 0.414037 -1.127834 -0.000001 -0.000003 -0.056773 0.056773 -0.000004 -0.000012 0.000197 0.000018 0.341346 -0.056901 -0.056881 0.113782 19.265136 19.904129 -0.001766 0.000182 19.904021 -0.000600 17.987257 0.000002 16 Zn 0.000000 12.845338 21.595501 0.958158 83.999766 0.17274503E+04 0.54181403E+05 15.961142 13.810410 0.141111 1.918198 0.998809 45.462124 125.461272 0.471653 0.414037 -1.127834 0.000001 0.000003 -0.056773 0.056773 -0.000004 0.000012 -0.000197 0.000018 0.341346 -0.056901 -0.056881 0.113782 19.265136 19.904129 -0.001766 -0.000183 19.904022 0.000599 17.987257 0.000002 17 H -1.813293 15.379876 19.991660 0.126354 0.928531 0.66300489E+01 0.63310423E+02 1.680360 1.587472 -1.275501 2.279165 0.994839 3.753029 11.034921 0.450009 1.425368 -0.676920 0.003215 -0.031853 0.012220 0.034268 -0.000274 -0.003010 -0.003268 -0.009425 0.016868 -0.008278 0.000353 0.007925 1.763873 1.363752 -0.025236 -0.032617 2.375209 -0.094166 1.552658 0.000001 18 H 9.046443 0.504827 18.520199 0.114676 1.132973 0.81411479E+01 0.78382218E+02 1.647765 1.558173 -0.788988 2.501928 0.999655 3.142824 8.060271 0.568849 1.118348 -0.750920 0.001279 0.032305 -0.010633 0.034034 -0.002514 -0.008354 -0.000279 -0.028356 0.025952 -0.021069 0.009900 0.011169 1.688044 1.304701 -0.081622 -0.044363 2.201090 -0.274209 1.558341 -0.000006 19 H -1.552980 18.092839 17.015061 0.115000 1.186152 0.86057084E+01 0.84885318E+02 1.763008 1.649683 -0.986019 2.410373 0.998267 3.347140 8.987172 0.523618 1.185894 -0.732382 0.004010 0.010726 -0.037808 0.039504 -0.003632 -0.002586 -0.008722 -0.021335 0.033677 -0.017494 0.000102 0.017392 1.836433 1.468103 0.040464 -0.261819 1.608793 -0.185142 2.432402 0.000000 20 H -1.874478 16.699748 22.434596 0.130105 0.884177 0.66897817E+01 0.63260263E+02 1.563932 1.543750 -0.755560 2.516420 0.998984 3.481137 9.793994 0.484857 1.335897 -0.696288 0.021925 -0.006394 0.006267 0.023683 -0.005073 0.003863 0.002573 0.003154 0.000479 -0.007833 0.001973 0.005859 1.581302 1.561040 -0.245240 0.195039 1.581448 -0.072850 1.601420 0.000000 21 H -3.406322 16.643870 22.071912 0.131949 1.061342 0.83168748E+01 0.81121194E+02 1.634014 1.618767 -0.622571 2.577188 0.999995 3.189368 8.441350 0.531486 1.181516 -0.735029 -0.020469 -0.007226 -0.002377 0.021837 0.002086 -0.001198 0.003974 0.008081 -0.015021 -0.007929 0.000873 0.007056 1.642148 1.757020 0.298713 -0.119671 1.682532 0.051075 1.486891 0.000002 22 H 7.358857 0.487485 21.022719 0.132228 1.136762 0.89163172E+01 0.88237077E+02 1.692829 1.662014 -0.696163 2.542803 0.999856 3.220371 8.504076 0.532752 1.161756 -0.740287 -0.021162 0.000851 -0.003344 0.021442 -0.000759 0.001290 -0.002279 0.009710 -0.002968 -0.005511 -0.000239 0.005750 1.688095 2.004079 -0.309675 0.055625 1.510920 -0.008531 1.549287 0.000003 23 H 8.832853 0.994239 21.261054 0.130373 1.209068 0.98217717E+01 0.99923561E+02 1.786482 1.763008 -0.802236 2.491294 0.999274 3.361914 9.104392 0.507315 1.186725 -0.733804 0.018607 0.013632 0.001892 0.023144 0.008740 0.001583 -0.001947 0.000698 -0.001822 -0.009174 0.000118 0.009055 1.790975 1.586228 0.280299 0.059912 2.091422 0.169271 1.695274 -0.000008 24 H -1.264856 18.310570 23.924191 0.133459 1.018681 0.78909423E+01 0.77385742E+02 1.692740 1.656594 -0.902455 2.449434 0.998063 3.495022 9.855590 0.478894 1.304171 -0.703906 0.005081 -0.018243 0.013929 0.023508 0.000349 0.005657 -0.003622 -0.002386 -0.007621 -0.007960 0.001982 0.005978 1.717425 1.393659 -0.197995 0.094329 1.961219 -0.244506 1.797396 -0.000000 25 H 10.303512 0.053951 22.792099 0.128362 1.019633 0.78040230E+01 0.75507982E+02 1.630164 1.598162 -0.658737 2.559265 0.999878 3.299560 8.923883 0.515796 1.227310 -0.722379 0.014166 0.009135 -0.016311 0.023456 0.007526 -0.003087 0.000402 0.003307 0.011231 -0.009954 0.002683 0.007271 1.641830 1.700848 0.042038 -0.364082 1.420564 0.028293 1.804080 -0.000001 26 H -4.027069 18.085132 24.027815 0.132280 1.090668 0.84503324E+01 0.84009733E+02 1.742762 1.689185 -1.020623 2.387838 0.997452 3.568738 10.017716 0.486562 1.266229 -0.711595 0.003400 -0.018468 0.011131 0.021830 -0.000289 -0.001487 -0.002413 -0.002073 -0.017457 -0.006651 0.002140 0.004511 1.764323 1.401262 0.068869 -0.099858 1.931502 -0.377738 1.960204 0.000001 27 H -4.747937 18.940640 22.911266 0.122953 1.145061 0.88561212E+01 0.87256522E+02 1.679551 1.638637 -0.716872 2.524589 0.999873 3.227878 8.430282 0.546763 1.136980 -0.746305 -0.013619 0.005177 -0.014427 0.020504 -0.003895 0.002780 0.004032 0.003603 0.012537 -0.008301 0.002196 0.006105 1.680242 1.934530 -0.062378 0.292882 1.413954 0.016067 1.692240 0.000009 28 H 10.540464 1.940308 24.913800 0.127343 1.066916 0.79755792E+01 0.76860431E+02 1.615698 1.568707 -0.939808 2.440078 0.998934 3.187345 8.342284 0.549304 1.157051 -0.740048 0.037599 -0.002142 -0.000191 0.037661 -0.006779 -0.004208 0.004448 0.015875 -0.029540 -0.012070 -0.004449 0.016519 1.613737 1.867666 0.139924 0.073038 1.511058 0.180118 1.462485 -0.000002 29 H 6.943913 3.491398 -0.005181 0.114600 1.165533 0.84268783E+01 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1.742757 1.689181 -1.020624 2.387837 0.997452 3.568741 10.017702 0.486565 1.266222 -0.711596 -0.017694 0.006289 0.011132 0.021830 -0.000753 -0.001346 0.002494 0.001537 -0.017457 -0.006651 0.002141 0.004511 1.764317 1.739294 -0.264033 -0.277201 1.593459 0.275348 1.960199 0.000001 41 H 7.652544 13.909713 22.911266 0.122953 1.145063 0.88561426E+01 0.87256791E+02 1.679553 1.638639 -0.716873 2.524588 0.999873 3.227880 8.430292 0.546762 1.136981 -0.746305 0.011293 0.009205 -0.014427 0.020504 0.003508 0.002102 -0.004424 0.004944 0.012537 -0.008301 0.002196 0.006105 1.680244 1.598121 0.256606 -0.132526 1.750368 -0.261677 1.692242 0.000009 42 H 7.534624 9.169736 24.913800 0.127343 1.066889 0.79752988E+01 0.76856872E+02 1.615652 1.568664 -0.939818 2.440073 0.998934 3.187309 8.342079 0.549321 1.157029 -0.740054 -0.020655 -0.031491 -0.000191 0.037661 0.010265 0.005955 0.001419 0.003806 -0.029540 -0.012069 -0.004449 0.016519 1.613690 1.478992 0.084451 0.119462 1.899632 -0.153304 1.462446 -0.000002 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0.007926 1.763894 2.100513 0.450602 0.097858 1.638491 0.018834 1.552677 0.000001 46 H 17.288585 7.582036 18.520199 0.114677 1.132916 0.81405958E+01 0.78375235E+02 1.647674 1.558092 -0.788981 2.501933 0.999655 3.142761 8.059910 0.568882 1.118307 -0.750930 -0.028616 -0.015046 -0.010633 0.034034 0.013535 0.004419 -0.007094 0.009823 0.025951 -0.021068 0.009900 0.011168 1.687949 1.906193 0.428921 0.259631 1.599398 0.098677 1.558256 -0.000006 47 H -3.767868 8.876859 17.015061 0.115003 1.186051 0.86047528E+01 0.84872985E+02 1.762858 1.649552 -0.985979 2.410394 0.998267 3.346983 8.986406 0.523661 1.185837 -0.732395 -0.011294 -0.001891 -0.037810 0.039506 0.011054 0.008845 0.002122 0.004376 0.033686 -0.017495 0.000102 0.017393 1.836270 1.608534 0.040682 0.291209 1.468120 -0.134150 2.432156 0.000000 48 H -2.400667 9.294979 22.434596 0.130106 0.884169 0.66897036E+01 0.63259321E+02 1.563920 1.543739 -0.755544 2.516429 0.998984 3.481117 9.793912 0.484860 1.335895 -0.696289 -0.005426 0.022185 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-0.802234 2.491295 0.999274 3.361889 9.104319 0.507315 1.186729 -0.733803 -0.021109 0.009298 0.001892 0.023144 -0.004672 0.000894 0.002344 0.014789 -0.001822 -0.009173 0.000118 0.009055 1.790968 2.207861 0.078609 -0.176547 1.469776 -0.032751 1.695268 -0.000007 52 H -4.100491 9.017517 23.924191 0.133459 1.018684 0.78909893E+01 0.77386365E+02 1.692747 1.656602 -0.902459 2.449433 0.998063 3.495039 9.855668 0.478891 1.304176 -0.703905 0.013258 0.013521 0.013929 0.023508 0.000860 0.000309 0.006710 0.001798 -0.007620 -0.007959 0.001982 0.005977 1.717432 1.647868 0.344760 0.164584 1.707025 0.203944 1.797404 -0.000000 53 H 17.050521 8.896127 22.792099 0.128362 1.019635 0.78040385E+01 0.75508181E+02 1.630166 1.598163 -0.658732 2.559266 0.999878 3.299573 8.923926 0.515795 1.227310 -0.722379 -0.014995 0.007701 -0.016310 0.023456 -0.005195 0.001196 -0.002875 0.011382 0.011231 -0.009955 0.002683 0.007272 1.641832 1.527042 -0.142386 0.157539 1.594371 -0.329452 1.804082 -0.000001 54 H -2.524149 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1.613744 1.721398 -0.224379 -0.192509 1.657342 -0.026807 1.462492 -0.000002 57 H 15.753404 4.267906 -0.005181 0.114601 1.165485 0.84264201E+01 0.82146957E+02 1.700376 1.599659 -0.976850 2.414359 0.998519 3.248443 8.489679 0.551715 1.138788 -0.744646 -0.012873 -0.036438 0.014786 0.041378 -0.001750 -0.004755 -0.007428 -0.020330 -0.033760 -0.015483 -0.002227 0.017710 1.776607 1.684350 0.355035 -0.272956 2.032382 -0.308118 1.613088 0.000001 58 H 17.843698 4.212028 24.836082 0.125748 1.070238 0.76165033E+01 0.72054870E+02 1.582192 1.504190 -0.782866 2.511952 0.999788 3.042395 7.711762 0.581189 1.113990 -0.752331 0.020493 -0.029953 0.002669 0.036391 -0.004187 -0.011160 -0.008399 -0.001975 -0.034466 -0.020413 0.009965 0.010449 1.593220 1.525024 -0.301036 -0.059086 1.923941 -0.011782 1.330694 0.000008 59 H 12.937794 3.888323 7.038660 0.126354 0.928531 0.66300485E+01 0.63310418E+02 1.680360 1.587472 -1.275501 2.279165 0.994839 3.753029 11.034921 0.450009 1.425368 -0.676920 -0.003215 0.031853 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-2.280236 16.481648 0.000001 449 O 2.411235 11.901388 25.361456 -0.571167 33.398277 0.47415100E+03 0.11022054E+05 8.149739 6.616130 0.551967 2.232325 0.998224 27.030676 69.378562 0.761093 0.346197 -1.151863 0.014583 0.018727 0.011703 0.026463 0.042895 -0.023463 0.038486 -0.045190 -0.009534 -0.071550 0.012318 0.059231 9.699376 12.735933 3.623712 4.414949 8.320907 1.753284 8.041287 -0.000003 450 O 2.544062 14.092183 24.971830 -0.556071 35.675381 0.46749377E+03 0.10831278E+05 8.581121 6.578955 0.566399 2.243895 0.998244 26.730533 68.542416 0.761435 0.347192 -1.150790 0.013267 -0.018637 0.013696 0.026663 -0.052532 -0.017311 -0.026108 -0.015524 0.028350 -0.069448 0.018887 0.050562 11.501408 14.242835 -5.834468 5.942490 10.562442 -4.015573 9.698948 -0.000001 451 O 1.020784 14.335540 20.939561 -0.548815 38.073672 0.56934906E+03 0.13841905E+05 8.916993 7.337352 0.404898 2.201547 0.994815 26.991228 70.638170 0.710489 0.354594 -1.146022 0.010955 0.024130 -0.014643 0.030277 0.008349 0.017354 0.038857 -0.008900 -0.174331 -0.074221 0.019746 0.054476 10.681998 7.167717 2.463023 -0.795036 17.098127 -0.248423 7.780150 0.000002 452 O 1.107110 15.754836 22.673708 -0.550976 33.331764 0.47088689E+03 0.10935747E+05 8.136465 6.619779 0.614889 2.259896 0.998296 26.773147 68.858621 0.755740 0.348981 -1.148670 0.004938 0.005713 -0.025572 0.026664 -0.025199 0.005955 -0.000560 0.074267 0.165021 -0.072391 0.016483 0.055909 9.835128 5.429915 -0.109413 -1.406060 7.593856 -2.125036 16.481612 0.000001 453 O 11.512523 3.862503 12.408456 -0.571111 33.397260 0.47413354E+03 0.11021561E+05 8.149624 6.616057 0.551790 2.232289 0.998222 27.029932 69.376668 0.761088 0.346202 -1.151858 0.023486 -0.003245 0.011674 0.026427 -0.001897 0.021619 0.039548 0.096920 -0.009540 -0.071552 0.012299 0.059253 9.699181 12.562749 -3.723455 3.725739 8.493719 -2.946648 8.041077 -0.000003 454 O 13.476219 4.842869 12.018830 -0.556098 35.677048 0.46751418E+03 0.10831874E+05 8.581411 6.579109 0.566416 2.243890 0.998244 26.731076 68.544317 0.761424 0.347193 -1.150788 -0.009494 -0.020826 0.013706 0.026678 0.032991 -0.031269 0.001947 -0.083210 0.028355 -0.069448 0.018895 0.050554 11.501929 6.429938 1.323547 -0.506318 18.376484 -7.154574 9.699365 -0.000001 455 O -1.800834 12.984454 20.939561 -0.548801 38.071079 0.56930103E+03 0.13840427E+05 8.916516 7.336978 0.404848 2.201551 0.994813 26.990405 70.634906 0.710518 0.354588 -1.146028 -0.026373 -0.002582 -0.014643 0.030276 -0.000347 -0.042328 -0.004411 0.018900 -0.174303 -0.074216 0.019750 0.054466 10.681382 16.747645 3.067686 0.612747 7.516750 -0.564462 7.779752 0.000002 456 O -3.073143 12.349567 22.673708 -0.550997 33.331972 0.47089360E+03 0.10935934E+05 8.136477 6.619807 0.614961 2.259912 0.998296 26.773372 68.859147 0.755742 0.348979 -1.148672 -0.007427 0.001414 -0.025584 0.026678 -0.019564 -0.002495 0.005434 -0.080786 0.164991 -0.072392 0.016493 0.055898 9.835146 6.958238 0.991703 2.543442 6.065621 -0.155136 16.481579 0.000001 457 O 13.147713 8.038885 12.408456 -0.571138 33.397432 0.47414010E+03 0.11021745E+05 8.149631 6.616083 0.552073 2.232373 0.998226 27.030190 69.377290 0.761090 0.346200 -1.151860 -0.008936 0.021977 0.011683 0.026445 -0.041016 -0.045052 -0.001058 -0.051730 -0.009526 -0.071544 0.012303 0.059241 9.699186 6.286362 0.099868 0.689054 14.770051 4.699946 8.041144 -0.000003 458 O 11.316843 9.249314 12.018830 -0.556129 35.676389 0.46751077E+03 0.10831754E+05 8.581225 6.579022 0.566615 2.243944 0.998247 26.731260 68.544213 0.761442 0.347186 -1.150796 0.022800 0.002200 0.013711 0.026696 0.019523 0.013935 -0.028052 0.098734 0.028383 -0.069439 0.018904 0.050535 11.501607 16.535474 4.511080 6.448982 8.270183 3.138752 9.699164 -0.000001 459 O 0.780050 11.216404 20.939561 -0.548792 38.074774 0.56934845E+03 0.13841968E+05 8.917339 7.337474 0.404075 2.201312 0.994810 26.991040 70.639222 0.710461 0.354606 -1.146005 0.015412 -0.021541 -0.014660 0.030273 -0.008031 0.025000 -0.034476 -0.010025 -0.174390 -0.074257 0.019751 0.054506 10.682570 12.482915 -5.532003 0.182038 11.784286 0.813242 7.780509 0.000002 460 O 1.966033 10.431996 22.673708 -0.551022 33.332554 0.47090586E+03 0.10936291E+05 8.136569 6.619894 0.615024 2.259924 0.998297 26.773789 68.860451 0.755737 0.348979 -1.148672 0.002509 -0.007153 -0.025594 0.026693 0.044772 -0.003443 -0.004892 0.006508 0.164955 -0.072394 0.016508 0.055887 9.835241 7.147790 -0.882412 -1.137351 5.876284 2.280236 16.481648 0.000001 461 O 8.713265 7.366811 12.408456 -0.571167 33.398275 0.47415096E+03 0.11022053E+05 8.149739 6.616130 0.551967 2.232325 0.998224 27.030675 69.378558 0.761093 0.346197 -1.151863 -0.014583 -0.018727 0.011703 0.026463 0.042895 0.023463 -0.038486 -0.045190 -0.009534 -0.071550 0.012318 0.059231 9.699375 12.735932 3.623712 -4.414949 8.320907 -1.753284 8.041287 -0.000003 462 O 8.580438 5.176016 12.018830 -0.556071 35.675384 0.46749380E+03 0.10831279E+05 8.581121 6.578955 0.566399 2.243895 0.998244 26.730533 68.542418 0.761435 0.347192 -1.150790 -0.013267 0.018637 0.013696 0.026663 -0.052532 0.017311 0.026108 -0.015524 0.028350 -0.069448 0.018887 0.050562 11.501410 14.242837 -5.834469 -5.942491 10.562443 4.015573 9.698949 -0.000001 463 O 11.124500 6.422861 10.568612 -1.043964 57.164818 0.13055932E+04 0.38933479E+05 11.159668 10.567099 -0.043236 1.903077 0.998320 37.759092 108.288940 0.640407 0.320727 -1.178966 0.000029 -0.000269 0.004142 0.004151 0.000079 0.000021 0.000031 -0.000029 0.001206 -0.000281 -0.000124 0.000405 12.720908 12.391539 -0.000548 0.000063 12.391210 0.000178 13.379974 0.000000 464 O 0.000000 12.845338 23.521612 -1.043964 57.164819 0.13055932E+04 0.38933479E+05 11.159668 10.567099 -0.043236 1.903077 0.998320 37.759092 108.288940 0.640407 0.320727 -1.178966 -0.000029 0.000269 0.004142 0.004151 0.000079 -0.000021 -0.000031 -0.000029 0.001206 -0.000281 -0.000124 0.000405 12.720908 12.391539 -0.000548 -0.000063 12.391210 -0.000178 13.379974 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000137 The total net atomic charge of the unit cell is 0.000019 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= 1535174 The rms potential error without charges in kcal/mol is= 3.57902 The rms potential error with partial charges in kcal/mol is= 0.58474 The RRMSE value at monopole order= 0.16338 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.59053 The RRMSE value at monopole order with cloud penetration is= 0.16500 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.29761 The RRMSE value at dipole order= 0.08316 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29513 The RRMSE value at dipole order with cloud penetration= 0.08246 ****************************************************** 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.