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-0.159999 C -17.274064 11.868509 22.323251 -0.081528 C -16.407239 11.609844 23.379827 -0.078515 C -15.124708 11.133298 23.125985 -0.168135 C -9.195191 11.544496 20.992583 0.144073 C -8.733176 11.918999 19.779887 0.137483 C -7.570403 12.601025 19.680988 -0.148150 C -6.869644 12.908548 20.794784 -0.073708 C -7.333244 12.531491 22.007479 -0.090656 C -8.494432 11.852018 22.106379 -0.161307 C -15.107625 6.932854 16.664555 0.154834 C -15.824482 8.074997 16.643362 0.135379 C 11.399695 8.079423 16.132382 -0.157686 C 10.870553 6.940140 15.640240 -0.081489 C 11.585824 5.798982 15.659078 -0.084406 C 12.835933 5.793571 16.172413 -0.161740 N 8.964149 12.468283 7.878988 -0.209857 N 8.040961 11.768305 8.472385 -0.008391 N 8.189125 11.792979 9.816946 -0.238532 N 4.953745 8.178461 6.131765 -0.190864 N 4.865221 9.453814 6.475558 0.007132 N 3.676424 9.944658 6.192989 -0.213430 N 5.200446 11.711022 10.165449 -0.197029 N 4.979996 11.522549 8.858564 -0.012285 N 3.849663 12.125645 8.472385 -0.227031 N 8.935838 10.434268 5.663170 -0.218919 N 7.945993 9.701414 6.176505 -0.014339 N 8.085610 8.408471 5.917483 -0.187687 N 7.079051 13.055641 5.498338 -0.237681 N 6.135766 12.286789 6.061123 0.016201 N 4.929038 12.735713 5.707910 -0.230418 N 6.881599 8.993587 10.224318 -0.218002 N 6.696320 8.878774 8.893885 -0.031066 N 6.749964 7.610940 8.507706 -0.217264 N 6.758062 1.971094 1.707193 -0.694938 N 0.018306 12.839610 2.658511 -0.680981 N -6.145344 21.853997 2.806860 -0.209793 N -6.144919 20.580308 2.538419 -0.008446 N -5.002483 19.987380 2.955209 -0.238541 N 18.064600 17.720926 1.295112 -0.190936 N -9.431693 18.334787 0.645201 0.007220 N 6.324714 8.299340 22.892865 -0.213449 N -5.099194 18.109050 0.605170 -0.197029 N -6.308869 18.535044 0.221346 -0.012267 N -19.042403 8.658873 22.436044 -0.227056 N -9.100951 21.638301 3.322550 -0.218880 N -9.192420 20.347411 2.997595 -0.014334 N -10.102592 19.706555 3.718148 -0.187697 N -8.005206 22.425680 0.402662 -0.237738 N -8.070302 21.111332 0.145994 0.016240 N -20.870136 11.074719 22.384239 -0.230373 N -6.355432 17.216204 3.404966 -0.217980 N -7.540030 17.722127 3.007014 -0.031107 N -8.551317 17.115785 3.614539 -0.217256 N 11.193013 16.902680 4.966165 -0.694924 N 4.579434 10.006114 17.573488 -0.681002 N 9.382722 -6.178834 20.740625 -0.209793 N 9.382297 -4.905145 21.009066 -0.008446 N 8.239861 -4.312217 20.592276 -0.238541 N -14.827222 -2.045763 22.252373 -0.190936 N 12.669071 -2.659624 22.902284 0.007220 N -3.087336 7.375823 0.654620 -0.213449 N 8.336572 -2.433887 22.942315 -0.197029 N 9.546247 -2.859881 23.326139 -0.012267 N 22.279781 7.016290 1.111441 -0.227056 N 12.338329 -5.963138 20.224935 -0.218880 N 12.429798 -4.672248 20.549890 -0.014334 N 13.339970 -4.031392 19.829337 -0.187697 N 11.242584 -6.750517 23.144823 -0.237738 N 11.307680 -5.436169 23.401491 0.016240 N 24.107514 4.600444 1.163246 -0.230373 N 9.592810 -1.541041 20.142519 -0.217980 N 10.777408 -2.046964 20.540471 -0.031107 N 11.788695 -1.440622 19.932946 -0.217256 N -7.955635 -1.227517 18.581320 -0.694924 N -1.342056 5.669049 5.973997 -0.681002 N -5.726771 3.206880 15.668497 -0.209857 N -4.803583 3.906858 15.075100 -0.008391 N -4.951747 3.882184 13.730539 -0.238532 N -1.716367 7.496702 17.415720 -0.190864 N -1.627843 6.221349 17.071927 0.007132 N -0.439046 5.730505 17.354496 -0.213430 N -1.963068 3.964141 13.382036 -0.197029 N -1.742618 4.152614 14.688921 -0.012285 N -0.612285 3.549518 15.075100 -0.227031 N -5.698460 5.240895 17.884315 -0.218919 N -4.708615 5.973749 17.370980 -0.014339 N -4.848232 7.266692 17.630002 -0.187687 N -3.841673 2.619522 18.049147 -0.237681 N -2.898388 3.388374 17.486362 0.016201 N -1.691660 2.939450 17.839575 -0.230418 N -3.644221 6.681576 13.323167 -0.218002 N -3.458942 6.796389 14.653600 -0.031066 N -3.512586 8.064223 15.039779 -0.217264 N -3.520684 13.704069 21.840292 -0.694938 N 3.219072 2.835553 20.888974 -0.680981 N 14.959049 7.577182 2.302944 -0.209816 N 15.177424 7.685587 3.581572 -0.008391 N 15.220945 8.981498 3.967751 -0.238604 N 17.027468 3.844449 6.699259 -0.190926 N 15.844946 4.349081 6.383723 0.007201 N 14.878119 3.761105 7.057181 -0.213450 N 13.969978 8.255171 6.607424 -0.197047 N 14.041261 6.941004 6.362530 -0.012256 N 12.999716 6.296860 6.901768 -0.227070 N 16.769923 5.175347 2.302944 -0.218892 N 16.988232 5.181210 3.619248 -0.014383 N 18.209163 4.769450 3.932430 -0.187603 N 13.597168 4.829242 2.703251 -0.237682 N 13.868379 4.890676 4.014846 0.016187 N 12.931187 4.224157 4.693014 -0.230398 N 17.151018 8.426337 6.350757 -0.217973 N 17.171855 7.115208 6.037575 -0.031099 N 18.332180 6.560692 6.362530 -0.217267 N 23.391694 -0.674805 6.037575 -0.694852 N 10.661905 -0.270028 7.535195 -0.681004 N -0.150443 -0.723810 9.004558 -0.209860 N 0.991545 -1.189117 9.421349 -0.008371 N 2.029337 -0.510807 8.879757 -0.238613 N 1.665623 -4.299792 13.636349 -0.190916 N 1.548032 -4.456651 12.327108 0.007165 N -10.946291 19.802493 11.983315 -0.213438 N 3.670338 -3.033508 8.820888 -0.197006 N 2.752396 -3.733209 9.499055 -0.012290 N -9.892349 20.516794 9.091684 -0.227034 N -1.266866 -1.307327 11.736067 -0.218871 N -0.150180 -1.859499 12.214080 -0.014440 N 0.020961 -1.619173 13.506837 -0.187568 N -1.487089 -3.487426 9.381318 -0.237659 N -0.337689 -3.971488 9.873460 0.016239 N -12.867988 20.249870 9.595600 -0.230452 N 3.913987 -1.037753 11.305148 -0.217996 N 2.935505 -1.728145 11.924446 -0.031096 N 3.030899 -1.621170 13.243106 -0.217276 N -0.646055 -3.429925 21.070290 -0.694990 N -13.249668 14.583183 10.676430 -0.681011 N 3.387821 16.398973 14.542927 -0.209860 N 2.245833 16.864280 14.126136 -0.008371 N 1.208041 16.185970 14.667728 -0.238613 N 1.571755 19.974955 9.911136 -0.190916 N 1.689346 20.131814 11.220377 0.007165 N 14.183669 -4.127330 11.564170 -0.213438 N -0.432960 18.708671 14.726597 -0.197006 N 0.484982 19.408372 14.048430 -0.012290 N 13.129727 -4.841631 14.455801 -0.227034 N 4.504244 16.982490 11.811418 -0.218871 N 3.387558 17.534662 11.333405 -0.014440 N 3.216417 17.294336 10.040648 -0.187568 N 4.724467 19.162589 14.166167 -0.237659 N 3.575067 19.646651 13.674025 0.016239 N 16.105366 -4.574707 13.951885 -0.230452 N -0.676609 16.712916 12.242337 -0.217996 N 0.301873 17.403308 11.623039 -0.031096 N 0.206479 17.296333 10.304379 -0.217276 N 3.883433 19.105088 2.477195 -0.694990 N 16.487046 1.091980 12.871055 -0.681011 N -11.721671 8.097981 21.244541 -0.209816 N -11.940046 7.989576 19.965913 -0.008391 N -11.983567 6.693665 19.579734 -0.238604 N -13.790090 11.830714 16.848226 -0.190926 N -12.607568 11.326082 17.163762 0.007201 N -11.640741 11.914058 16.490304 -0.213450 N -10.732600 7.419992 16.940061 -0.197047 N -10.803883 8.734159 17.184955 -0.012256 N -9.762338 9.378303 16.645717 -0.227070 N -13.532545 10.499816 21.244541 -0.218892 N -13.750854 10.493953 19.928237 -0.014383 N -14.971785 10.905713 19.615055 -0.187603 N -10.359790 10.845921 20.844234 -0.237682 N -10.631001 10.784487 19.532639 0.016187 N -9.693809 11.451006 18.854471 -0.230398 N -13.913640 7.248826 17.196728 -0.217973 N -13.934477 8.559955 17.509910 -0.031099 N -15.094802 9.114471 17.184955 -0.217267 N -20.154316 16.349968 17.509910 -0.694852 N -7.424527 15.945191 16.012290 -0.681004 O 6.352380 5.197888 6.508525 -0.571798 O 6.741893 5.978245 4.563503 -0.543906 O 4.898579 -1.065583 3.920656 -0.523114 O 5.724588 -0.566979 1.977989 -0.548825 O 1.779981 13.326418 6.346047 -0.537498 O 1.773269 12.039500 4.547019 -0.545113 O -3.108284 17.484249 3.807628 -0.574211 O -3.508816 16.155438 2.206399 -0.543573 O 16.894279 16.336086 4.069005 -0.571793 O 15.759578 18.063222 3.546251 -0.543883 O 11.140379 12.743662 5.493628 -0.523106 O 9.902139 14.524494 5.477145 -0.548804 O 8.097487 9.401930 19.622119 -0.537487 O 5.900349 9.475617 19.867013 -0.545135 O 7.731392 10.750773 12.863991 -0.574206 O 5.629999 10.478468 12.849863 -0.543548 O -13.656901 -0.660923 19.478480 -0.571793 O -12.522200 -2.388059 20.001234 -0.543883 O -7.903001 2.931501 18.053857 -0.523106 O -6.664761 1.150669 18.070340 -0.548804 O -4.860109 6.273233 3.925366 -0.537487 O -2.662971 6.199546 3.680472 -0.545135 O -4.494014 4.924390 10.683494 -0.574206 O -2.392621 5.196695 10.697622 -0.543548 O -3.115002 10.477275 17.038960 -0.571798 O -3.504515 9.696918 18.983982 -0.543906 O -1.661201 16.740746 19.626829 -0.523114 O -2.487210 16.242142 21.569496 -0.548825 O 1.457397 2.348745 17.201438 -0.537498 O 1.464109 3.635663 19.000466 -0.545114 O 6.345662 -1.809086 19.739857 -0.574211 O 6.746194 -0.480275 21.341086 -0.543573 O 20.319194 4.166165 6.906477 -0.571777 O 19.792286 2.639942 5.514821 -0.543874 O -3.182845 0.204758 9.670952 -0.523126 O -3.263744 -1.216481 8.034402 -0.548830 O 11.006139 3.824582 7.302075 -0.537446 O 12.156844 1.942485 7.139597 -0.545113 O 5.112665 0.502799 8.665474 -0.574221 O 6.126402 -1.340208 8.922142 -0.543588 O 2.388393 -2.382345 16.240700 -0.571779 O 0.337271 -2.961788 16.271312 -0.543883 O 3.058955 -3.672703 23.017667 -0.523126 O 0.913806 -3.811715 23.307301 -0.548817 O -11.149055 17.586801 8.804405 -0.537429 O -12.188776 17.065309 10.685849 -0.545069 O 15.952340 11.456030 5.948095 -0.574204 O 15.265217 10.669528 7.791863 -0.543597 O 0.848985 18.057508 7.306785 -0.571779 O 2.900107 18.636951 7.276173 -0.543883 O 0.178423 19.347866 0.529818 -0.523126 O 2.323572 19.486878 0.240184 -0.548817 O 14.386433 -1.911638 14.743080 -0.537429 O 15.426154 -1.390146 12.861636 -0.545069 O -12.714962 4.219133 17.599390 -0.574204 O -12.027839 5.005635 15.755622 -0.543597 O -17.081816 11.508998 16.641008 -0.571777 O -16.554908 13.035221 18.032664 -0.543874 O 6.420223 15.470405 13.876533 -0.523126 O 6.501122 16.891644 15.513083 -0.548830 O -7.768761 11.850581 16.245410 -0.537446 O -8.919466 13.732678 16.407888 -0.545113 O -1.875287 15.172364 14.882011 -0.574221 O -2.889024 17.015371 14.625343 -0.543588 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 6.440007 10.647840 7.455605 0.446240 152.086883 0.28255536E+04 0.99767747E+05 24.027812 18.175227 0.992194 2.048788 0.994873 58.216539 167.938910 0.395669 0.438417 -1.116904 -0.003222 0.004759 0.008150 0.009972 -0.006334 0.008440 -0.021358 0.023949 -0.005059 -0.028286 0.003514 0.024772 32.373801 35.021278 -4.790105 -0.200912 35.102581 3.606165 26.997544 0.000000 2 Zn 6.642886 7.188630 6.505228 0.686517 112.315361 0.21415972E+04 0.70399231E+05 18.770482 14.981399 0.532668 1.996236 0.996297 49.955354 138.040477 0.474109 0.393005 -1.150411 0.005405 -0.073138 -0.021728 0.076488 -0.027238 0.002054 0.001863 -0.038965 -0.087879 -0.029946 -0.018196 0.048142 23.575372 23.419499 2.477377 0.983787 29.270842 6.231976 18.035775 0.000000 3 Zn 3.161595 11.892672 6.553030 0.676723 106.704326 0.21480892E+04 0.70758951E+05 18.298640 15.106946 0.585029 2.000297 0.996652 50.662930 140.743091 0.466707 0.398412 -1.144983 -0.092523 0.023456 -0.021442 0.097829 0.041865 -0.023989 -0.012143 0.050295 -0.067026 -0.037857 -0.030138 0.067995 22.147635 22.171780 -4.615319 6.970319 22.817160 -0.886863 21.453965 0.000001 4 Zn 6.816271 10.874260 11.013865 0.687648 111.562368 0.21695320E+04 0.71548135E+05 18.723899 15.100532 0.591815 2.011736 0.996360 50.055256 138.534855 0.471220 0.394139 -1.149596 -0.001102 0.009634 0.081871 0.082443 0.010505 0.014973 0.038588 -0.027814 0.059937 -0.029079 -0.026475 0.055554 23.253888 18.171776 -2.717414 -1.181318 21.205710 -2.657285 30.384177 0.000001 5 Zn 9.063907 12.496905 5.721097 0.695554 103.802367 0.20844714E+04 0.68164738E+05 18.000432 14.891959 0.702255 2.036259 0.996969 50.242798 139.171675 0.469465 0.398969 -1.144323 0.063695 0.034422 -0.071256 0.101584 0.010446 -0.023366 -0.000990 0.003572 0.275170 -0.057979 -0.037703 0.095682 21.880927 28.613131 2.447611 -1.670868 22.670265 -1.030697 14.359384 -0.000001 6 Zn -7.784735 19.483982 1.557902 0.446229 152.190413 0.28278893E+04 0.99867979E+05 24.035268 18.180615 0.992274 2.048806 0.994872 58.216696 167.938564 0.395691 0.438315 -1.117001 0.009014 -0.002836 -0.003231 0.009987 -0.007140 0.013898 -0.003206 -0.026847 0.058137 -0.028367 0.003565 0.024802 32.384325 32.215374 2.491709 -4.662582 27.152178 1.215260 37.785423 0.000000 7 Zn -10.452121 17.807666 3.285816 0.686554 112.309038 0.21414546E+04 0.70393224E+05 18.769663 14.980793 0.532815 1.996288 0.996295 49.953993 138.034482 0.474124 0.393000 -1.150418 -0.057574 -0.033994 0.037084 0.076456 0.015478 -0.025552 -0.017217 0.005462 0.082980 -0.029919 -0.018188 0.048107 23.574240 27.678810 7.362275 -2.853798 21.556527 1.587573 21.487382 0.000000 8 Zn 7.636417 9.112785 21.548539 0.676715 106.693692 0.21478302E+04 0.70747875E+05 18.296972 15.105644 0.585192 2.000351 0.996651 50.661638 140.734304 0.466748 0.398391 -1.145005 -0.015328 -0.024482 -0.093461 0.097823 0.009822 0.006398 0.037015 -0.080611 -0.065365 -0.037892 -0.030158 0.068051 22.145514 21.799524 1.329177 3.063531 15.573364 -3.792551 29.063654 0.000001 9 Zn -4.674476 18.012155 2.565028 0.687639 111.567687 0.21696705E+04 0.71554053E+05 18.724660 15.101154 0.591630 2.011680 0.996362 50.056208 138.540102 0.471203 0.394147 -1.149587 0.072906 -0.036325 0.012852 0.082462 0.011448 0.003688 -0.000237 0.080925 -0.079672 -0.029011 -0.026478 0.055489 23.254813 24.463514 -6.280685 0.325543 23.205404 -3.915129 22.095523 0.000000 10 Zn -7.902905 23.036311 2.382064 0.695562 103.803448 0.20844623E+04 0.68164554E+05 18.000765 14.892070 0.702454 2.036319 0.996970 50.242676 139.172715 0.469455 0.398977 -1.144314 -0.032724 0.094294 0.018746 0.101556 -0.064570 0.014512 -0.005392 0.031996 -0.166150 -0.057966 -0.037691 0.095657 21.881609 16.116248 3.895814 -0.916367 25.694552 4.394016 23.834027 -0.000001 11 Zn 11.022113 -3.808819 21.989583 0.446229 152.190413 0.28278893E+04 0.99867979E+05 24.035268 18.180615 0.992274 2.048806 0.994872 58.216696 167.938564 0.395691 0.438315 -1.117001 -0.009014 0.002836 0.003231 0.009987 -0.007140 0.013898 -0.003206 -0.026847 0.058137 -0.028367 0.003565 0.024802 32.384325 32.215374 2.491709 -4.662582 27.152178 1.215260 37.785423 0.000000 12 Zn 13.689499 -2.132503 20.261669 0.686554 112.309039 0.21414546E+04 0.70393225E+05 18.769663 14.980793 0.532815 1.996288 0.996295 49.953993 138.034483 0.474124 0.393000 -1.150418 0.057574 0.033994 -0.037084 0.076456 0.015478 -0.025552 -0.017217 0.005462 0.082980 -0.029919 -0.018188 0.048107 23.574240 27.678810 7.362275 -2.853798 21.556527 1.587573 21.487382 0.000000 13 Zn -4.399039 6.562378 1.998946 0.676715 106.693692 0.21478302E+04 0.70747876E+05 18.296972 15.105644 0.585192 2.000351 0.996651 50.661638 140.734304 0.466748 0.398391 -1.145005 0.015328 0.024482 0.093461 0.097823 0.009822 0.006398 0.037015 -0.080611 -0.065365 -0.037892 -0.030158 0.068050 22.145514 21.799524 1.329177 3.063531 15.573364 -3.792551 29.063654 0.000001 14 Zn 7.911854 -2.336992 20.982457 0.687639 111.567688 0.21696705E+04 0.71554053E+05 18.724660 15.101154 0.591630 2.011680 0.996362 50.056208 138.540102 0.471203 0.394147 -1.149587 -0.072906 0.036325 -0.012852 0.082462 0.011448 0.003688 -0.000237 0.080925 -0.079672 -0.029011 -0.026478 0.055489 23.254814 24.463514 -6.280686 0.325543 23.205404 -3.915129 22.095522 0.000000 15 Zn 11.140283 -7.361148 21.165421 0.695562 103.803446 0.20844623E+04 0.68164552E+05 18.000765 14.892070 0.702454 2.036319 0.996970 50.242676 139.172714 0.469455 0.398977 -1.144314 0.032724 -0.094294 -0.018746 0.101556 -0.064570 0.014512 -0.005392 0.031996 -0.166150 -0.057966 -0.037691 0.095657 21.881608 16.116247 3.895814 -0.916367 25.694552 4.394016 23.834026 -0.000001 16 Zn -3.202629 5.027323 16.091880 0.446240 152.086885 0.28255537E+04 0.99767749E+05 24.027812 18.175227 0.992194 2.048788 0.994873 58.216539 167.938909 0.395669 0.438417 -1.116904 0.003222 -0.004759 -0.008150 0.009972 -0.006334 0.008440 -0.021358 0.023949 -0.005059 -0.028286 0.003514 0.024772 32.373801 35.021278 -4.790105 -0.200912 35.102582 3.606165 26.997544 0.000000 17 Zn -3.405508 8.486533 17.042257 0.686517 112.315362 0.21415972E+04 0.70399233E+05 18.770483 14.981399 0.532668 1.996236 0.996297 49.955354 138.040479 0.474108 0.393005 -1.150411 -0.005405 0.073138 0.021728 0.076488 -0.027238 0.002054 0.001863 -0.038965 -0.087879 -0.029946 -0.018196 0.048142 23.575373 23.419500 2.477377 0.983787 29.270843 6.231976 18.035775 0.000000 18 Zn 0.075783 3.782491 16.994455 0.676723 106.704326 0.21480892E+04 0.70758951E+05 18.298640 15.106946 0.585029 2.000297 0.996652 50.662930 140.743091 0.466707 0.398412 -1.144983 0.092523 -0.023456 0.021442 0.097829 0.041865 -0.023989 -0.012143 0.050295 -0.067026 -0.037857 -0.030138 0.067995 22.147635 22.171780 -4.615319 6.970318 22.817159 -0.886863 21.453965 0.000001 19 Zn -3.578893 4.800903 12.533620 0.687648 111.562368 0.21695320E+04 0.71548136E+05 18.723899 15.100532 0.591815 2.011736 0.996360 50.055256 138.534856 0.471220 0.394139 -1.149596 0.001102 -0.009634 -0.081871 0.082443 0.010505 0.014973 0.038588 -0.027814 0.059937 -0.029079 -0.026475 0.055554 23.253888 18.171776 -2.717414 -1.181319 21.205710 -2.657285 30.384177 0.000000 20 Zn -5.826529 3.178258 17.826388 0.695554 103.802370 0.20844715E+04 0.68164742E+05 18.000432 14.891959 0.702255 2.036259 0.996969 50.242799 139.171678 0.469465 0.398969 -1.144323 -0.063695 -0.034422 0.071256 0.101584 0.010446 -0.023366 -0.000990 0.003572 0.275170 -0.057979 -0.037703 0.095682 21.880927 28.613132 2.447611 -1.670868 22.670265 -1.030697 14.359385 -0.000001 21 Zn 15.472416 6.002153 4.971345 0.446246 151.946238 0.28224080E+04 0.99632819E+05 24.017618 18.167953 0.992167 2.048783 0.994874 58.216707 167.940687 0.395640 0.438554 -1.116773 -0.005664 0.007254 0.003874 0.009986 0.026517 -0.003214 0.000144 0.001725 0.011186 -0.028565 0.003667 0.024898 32.359123 38.874734 -1.953512 -3.933826 28.624904 -2.501491 29.577731 0.000000 22 Zn 18.663336 4.604029 5.851079 0.686540 112.327342 0.21418856E+04 0.70411972E+05 18.772796 14.983218 0.532909 1.996313 0.996299 49.956038 138.051272 0.474035 0.393048 -1.150365 0.067932 -0.030658 0.017053 0.076455 -0.000173 -0.001078 -0.005186 0.074520 -0.066669 -0.029738 -0.018650 0.048388 23.578123 26.155725 -6.228801 1.544226 21.897825 -5.586219 22.680819 0.000000 23 Zn 12.903675 4.248287 6.825474 0.676722 106.707528 0.21481576E+04 0.70761933E+05 18.299251 15.107375 0.585232 2.000359 0.996652 50.662744 140.744385 0.466691 0.398422 -1.144974 -0.062062 -0.047763 0.058658 0.097846 -0.001735 0.005281 -0.010029 -0.007642 0.200037 -0.037638 -0.030356 0.067994 22.148506 26.358130 4.565751 -0.850371 25.204128 -3.107637 14.883258 0.000001 24 Zn 15.436132 9.453738 5.940560 0.687660 111.549967 0.21692182E+04 0.71534473E+05 18.721678 15.098759 0.591517 2.011654 0.996360 50.054027 138.523646 0.471285 0.394104 -1.149633 -0.009141 0.076810 0.028571 0.082460 -0.032332 0.005547 -0.010375 -0.046492 -0.081791 -0.028958 -0.026175 0.055133 23.251087 22.764667 1.885890 0.306556 26.737520 6.474594 20.251075 0.000001 25 Zn 14.977630 5.625798 1.376115 0.695572 103.780194 0.20839676E+04 0.68143515E+05 17.997080 14.889522 0.702576 2.036351 0.996969 50.240627 139.156617 0.469538 0.398935 -1.144358 -0.002621 -0.037791 -0.094228 0.101557 -0.010459 0.001136 0.060988 -0.112134 -0.006316 -0.057872 -0.037886 0.095758 21.876378 21.888217 0.506495 -0.735672 15.203471 -3.977393 28.537447 -0.000001 26 Zn 1.247674 -2.848411 10.847384 0.446277 152.331873 0.28310156E+04 0.10000210E+06 24.045526 18.187808 0.992180 2.048798 0.994874 58.215041 167.932275 0.395721 0.438177 -1.117132 0.006543 -0.000339 -0.007528 0.009980 0.006150 0.009574 0.008024 -0.016044 -0.074855 -0.028543 0.003587 0.024955 32.399287 26.178510 -2.721013 -1.678860 34.527234 4.191783 36.492118 0.000000 27 Zn 1.568328 -2.463642 14.405409 0.686534 112.331949 0.21419732E+04 0.70415720E+05 18.773492 14.983664 0.532680 1.996241 0.996298 49.956966 138.055627 0.474021 0.393055 -1.150358 0.004967 0.008475 0.075806 0.076440 0.001169 0.008452 0.031641 -0.028986 0.078099 -0.029775 -0.018688 0.048464 23.579298 16.912339 -3.267150 0.843485 21.785486 -2.556260 32.040070 0.000000 28 Zn -11.094202 19.155107 10.047241 0.676717 106.716485 0.21483475E+04 0.70770037E+05 18.300585 15.108290 0.584975 2.000281 0.996651 50.663919 140.751345 0.466663 0.398435 -1.144960 0.015154 -0.095689 -0.013359 0.097798 -0.042505 0.023496 -0.020932 0.031673 -0.071579 -0.037593 -0.030344 0.067936 22.150534 15.742446 5.033450 0.298428 28.724213 1.897801 21.984942 0.000001 29 Zn 3.945385 -1.095073 9.265464 0.687653 111.550052 0.21692294E+04 0.71534947E+05 18.721728 15.098801 0.591664 2.011693 0.996361 50.054346 138.524696 0.471284 0.394104 -1.149633 0.064876 0.030882 -0.040497 0.082478 0.011633 -0.022279 -0.028051 -0.006415 0.101283 -0.029002 -0.026154 0.055156 23.251124 28.439174 5.034359 -2.569686 20.637011 2.033906 20.677187 0.000000 30 Zn -1.989182 -1.521502 9.810824 0.695553 103.787531 0.20841345E+04 0.68150682E+05 17.998280 14.890379 0.702523 2.036334 0.996970 50.242130 139.164834 0.469510 0.398949 -1.144342 -0.099033 0.022111 -0.004276 0.101562 0.030596 -0.043331 -0.021915 0.111495 -0.082826 -0.057840 -0.037896 0.095736 21.878020 20.715310 -6.387967 4.015632 24.222176 0.184979 20.696574 -0.000001 31 Zn 1.989704 18.523574 12.700101 0.446277 152.331873 0.28310156E+04 0.10000210E+06 24.045526 18.187808 0.992180 2.048798 0.994874 58.215041 167.932275 0.395721 0.438177 -1.117132 -0.006543 0.000339 0.007528 0.009980 0.006150 0.009574 0.008024 -0.016044 -0.074855 -0.028543 0.003587 0.024955 32.399287 26.178510 -2.721013 -1.678859 34.527234 4.191782 36.492117 0.000000 32 Zn 1.669050 18.138805 9.142076 0.686534 112.331948 0.21419732E+04 0.70415719E+05 18.773492 14.983664 0.532679 1.996241 0.996298 49.956966 138.055626 0.474021 0.393055 -1.150358 -0.004967 -0.008475 -0.075806 0.076440 0.001169 0.008452 0.031641 -0.028986 0.078099 -0.029775 -0.018688 0.048464 23.579298 16.912338 -3.267150 0.843484 21.785485 -2.556260 32.040069 0.000000 33 Zn 14.331580 -3.479944 13.500244 0.676717 106.716486 0.21483475E+04 0.70770037E+05 18.300585 15.108290 0.584975 2.000281 0.996651 50.663920 140.751346 0.466663 0.398435 -1.144960 -0.015154 0.095689 0.013359 0.097798 -0.042505 0.023496 -0.020932 0.031673 -0.071579 -0.037593 -0.030344 0.067936 22.150533 15.742445 5.033450 0.298428 28.724212 1.897801 21.984942 0.000001 34 Zn -0.708007 16.770236 14.282021 0.687653 111.550053 0.21692295E+04 0.71534947E+05 18.721728 15.098801 0.591664 2.011693 0.996361 50.054346 138.524697 0.471284 0.394104 -1.149633 -0.064876 -0.030882 0.040497 0.082478 0.011633 -0.022279 -0.028051 -0.006415 0.101283 -0.029002 -0.026154 0.055156 23.251124 28.439174 5.034359 -2.569686 20.637011 2.033906 20.677187 0.000001 35 Zn 5.226560 17.196665 13.736661 0.695553 103.787529 0.20841345E+04 0.68150680E+05 17.998280 14.890379 0.702523 2.036334 0.996970 50.242130 139.164833 0.469510 0.398949 -1.144342 0.099033 -0.022111 0.004276 0.101562 0.030596 -0.043331 -0.021915 0.111495 -0.082826 -0.057840 -0.037896 0.095736 21.878020 20.715310 -6.387967 4.015632 24.222175 0.184978 20.696574 -0.000001 36 Zn -12.235038 9.673010 18.576140 0.446246 151.946239 0.28224081E+04 0.99632820E+05 24.017618 18.167953 0.992167 2.048783 0.994874 58.216707 167.940685 0.395640 0.438554 -1.116773 0.005664 -0.007254 -0.003874 0.009986 0.026517 -0.003214 0.000144 0.001725 0.011186 -0.028565 0.003667 0.024898 32.359122 38.874733 -1.953512 -3.933826 28.624904 -2.501491 29.577730 0.000000 37 Zn -15.425958 11.071134 17.696406 0.686540 112.327343 0.21418856E+04 0.70411973E+05 18.772797 14.983218 0.532909 1.996313 0.996299 49.956038 138.051273 0.474035 0.393048 -1.150365 -0.067932 0.030658 -0.017053 0.076455 -0.000173 -0.001078 -0.005186 0.074520 -0.066669 -0.029738 -0.018650 0.048388 23.578124 26.155726 -6.228801 1.544226 21.897826 -5.586219 22.680820 0.000000 38 Zn -9.666297 11.426876 16.722011 0.676722 106.707526 0.21481576E+04 0.70761932E+05 18.299250 15.107375 0.585232 2.000359 0.996652 50.662744 140.744384 0.466691 0.398422 -1.144974 0.062062 0.047763 -0.058658 0.097846 -0.001735 0.005281 -0.010029 -0.007642 0.200037 -0.037638 -0.030356 0.067994 22.148505 26.358130 4.565751 -0.850371 25.204128 -3.107637 14.883258 0.000001 39 Zn -12.198754 6.221425 17.606925 0.687660 111.549968 0.21692182E+04 0.71534474E+05 18.721679 15.098759 0.591517 2.011654 0.996360 50.054027 138.523647 0.471285 0.394104 -1.149633 0.009141 -0.076810 -0.028571 0.082460 -0.032332 0.005547 -0.010375 -0.046492 -0.081791 -0.028958 -0.026175 0.055133 23.251088 22.764667 1.885890 0.306556 26.737521 6.474594 20.251076 0.000001 40 Zn -11.740252 10.049365 22.171370 0.695572 103.780196 0.20839677E+04 0.68143517E+05 17.997080 14.889522 0.702576 2.036351 0.996969 50.240628 139.156619 0.469538 0.398935 -1.144358 0.002621 0.037791 0.094228 0.101557 -0.010459 0.001136 0.060988 -0.112134 -0.006316 -0.057872 -0.037886 0.095758 21.876379 21.888217 0.506495 -0.735673 15.203471 -3.977393 28.537447 -0.000001 41 H 6.896645 4.060433 2.802151 0.127837 1.247101 0.95936782E+01 0.97590074E+02 1.852477 1.765755 -1.136272 2.345433 0.996534 3.459875 9.546436 0.494058 1.218729 -0.724765 0.009797 0.022785 -0.018894 0.031179 0.006086 -0.005292 -0.003131 -0.013985 0.038333 -0.016195 0.001063 0.015132 1.878477 1.655368 0.280979 -0.220520 2.157405 -0.206427 1.822659 -0.000002 42 H 5.560201 2.962710 6.390787 0.116671 1.152744 0.85804442E+01 0.85950508E+02 1.825455 1.719780 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1.125197 -0.563563 9.099165 1.643038 10.581576 -0.000000 943 O -12.714962 4.219133 17.599390 -0.574204 32.802306 0.50041280E+03 0.11791558E+05 8.082201 6.832351 0.797431 2.308839 0.997624 27.335413 70.662035 0.743054 0.349819 -1.148753 0.002348 0.015157 -0.040375 0.043191 -0.021959 0.002507 0.045298 -0.015231 0.101736 -0.052515 -0.011059 0.063574 9.339427 5.538274 0.099024 -0.345624 11.327392 3.765316 11.152614 0.000000 944 O -12.027839 5.005635 15.755622 -0.543597 30.086167 0.44918252E+03 0.10352985E+05 7.694861 6.548005 0.462966 2.203602 0.997307 27.109969 70.426342 0.742398 0.357953 -1.136592 -0.017888 -0.003791 0.037122 0.041381 0.004842 0.010515 -0.022116 -0.014900 -0.228161 -0.081076 0.031227 0.049850 8.813610 6.634044 2.660928 -0.767381 13.400502 0.046561 6.406285 0.000002 945 O -17.081816 11.508998 16.641008 -0.571777 33.386988 0.50867924E+03 0.12032525E+05 8.180849 6.893896 0.733827 2.290242 0.997765 27.278958 70.593947 0.739055 0.350362 -1.148596 0.008376 0.027985 0.014231 0.032493 -0.044315 -0.008012 0.015365 -0.047432 -0.118226 -0.042167 -0.030469 0.072637 9.412717 10.500887 -3.929319 1.503426 11.317565 0.060430 6.419698 0.000000 946 O -16.554908 13.035221 18.032664 -0.543874 28.457417 0.43172339E+03 0.98635170E+04 7.411131 6.429847 0.509769 2.220325 0.996981 27.006718 70.107267 0.746540 0.359110 -1.134401 -0.004705 -0.021831 -0.025911 0.034206 0.030382 -0.003952 -0.036238 0.083866 0.080343 -0.076125 0.023856 0.052269 8.375352 10.262901 -1.339546 3.591875 6.015935 -0.524959 8.847220 -0.000003 947 O 6.420223 15.470405 13.876533 -0.523126 33.510168 0.49568941E+03 0.11664651E+05 8.233137 6.870627 0.558094 2.246517 0.996813 26.731505 69.288355 0.728836 0.357120 -1.141655 -0.006023 0.006809 0.024243 0.025892 0.010223 0.030441 -0.017840 0.033415 0.078187 -0.043774 -0.004588 0.048361 9.494219 9.318449 -1.826083 4.051378 7.082967 0.268149 12.081242 0.000000 948 O 6.501122 16.891644 15.513083 -0.548830 32.853070 0.49109572E+03 0.11523751E+05 8.102841 6.819418 0.526186 2.231561 0.996205 26.972720 69.697029 0.735053 0.355107 -1.143858 -0.004427 -0.019120 -0.014264 0.024262 -0.023728 -0.014198 0.001189 -0.032863 -0.068503 -0.032955 -0.008272 0.041227 9.326307 8.898166 -4.127914 1.092822 12.062291 0.822323 7.018464 -0.000001 949 O -7.768761 11.850581 16.245410 -0.537446 35.451991 0.51494747E+03 0.12221972E+05 8.554391 6.970851 0.535985 2.232359 0.997267 27.067692 70.237253 0.729269 0.353867 -1.145383 -0.004265 0.023359 0.012551 0.026858 0.034406 -0.012044 -0.019076 -0.072342 -0.121051 -0.045660 -0.028731 0.074391 10.343491 9.581293 3.573848 -1.447073 15.747307 -1.506242 5.701873 0.000000 950 O -8.919466 13.732678 16.407888 -0.545113 29.557480 0.44598481E+03 0.10224913E+05 7.520642 6.486843 0.671834 2.280123 0.996831 26.739172 68.487775 0.755072 0.353816 -1.143916 0.015610 -0.012049 0.004193 0.020160 -0.021597 0.007939 0.005839 0.052590 0.054829 -0.044241 0.015996 0.028245 8.278867 11.592955 -0.245726 -0.535921 8.318386 -0.825925 4.925260 -0.000000 951 O -1.875287 15.172364 14.882011 -0.574221 32.802310 0.50041687E+03 0.11791673E+05 8.082177 6.832368 0.797350 2.308817 0.997625 27.335540 70.662327 0.743055 0.349818 -1.148755 -0.024777 0.031994 -0.015065 0.043180 -0.014808 -0.013736 0.000274 0.109485 -0.025493 -0.052517 -0.011030 0.063547 9.339341 14.508913 0.596319 -1.909992 7.248204 -0.926809 6.260906 0.000000 952 O -2.889024 17.015371 14.625343 -0.543588 30.088282 0.44922208E+03 0.10354098E+05 7.695210 6.548299 0.462913 2.203585 0.997306 27.109935 70.426329 0.742382 0.357954 -1.136595 0.026601 -0.031416 -0.004382 0.041398 0.050914 -0.008336 -0.003551 -0.076806 0.101973 -0.081070 0.031239 0.049831 8.814003 8.760721 3.261413 -1.459405 11.834831 -1.316317 5.846458 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000101 The total net atomic charge of the unit cell is 0.000008 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= 1530998 The rms potential error without charges in kcal/mol is= 5.63083 The rms potential error with partial charges in kcal/mol is= 0.73271 The RRMSE value at monopole order= 0.13013 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.72935 The RRMSE value at monopole order with cloud penetration is= 0.12953 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.40321 The RRMSE value at dipole order= 0.07161 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.39627 The RRMSE value at dipole order with cloud penetration= 0.07038 ****************************************************** 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.