60 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.545000 0.000000 0.000000 }, { 1.564132 9.557861 0.000000 }, { 3.165650 1.526845 13.492763 }] Zn 8.036862 4.662806 6.691196 0.979731 Zn 4.237920 6.421900 6.801567 0.979729 H 2.696959 7.325695 2.910389 0.120831 H 5.591745 7.562046 2.887451 0.148898 H 3.765702 6.713329 11.105893 0.115852 H 1.571865 7.787045 0.922905 0.131468 H 10.186313 10.385151 9.836224 0.129009 H 10.738076 7.294247 13.291721 0.127600 H 8.078253 1.427132 12.028798 0.133246 H 9.577823 3.759011 10.582374 0.120831 H 6.683037 3.522660 10.605312 0.148898 H 8.509080 4.371377 2.386870 0.115852 H 10.702917 3.297661 12.569858 0.131470 H 2.088469 0.699555 3.656539 0.129007 H 1.536706 3.790459 0.201042 0.127600 H 4.196529 9.657574 1.463965 0.133247 C 10.134942 9.187716 12.844571 0.272260 C 6.356671 7.330904 5.338277 0.560903 C 9.364197 6.910538 5.356762 0.615401 C 7.210872 7.328174 4.097887 0.035858 C 3.567799 8.111398 8.848554 0.554164 C 8.606897 7.219388 4.107872 -0.039557 C 9.294859 7.389158 2.913762 -0.065817 C 10.802458 8.492228 10.262865 -0.019062 C 6.540981 7.535824 2.900674 -0.242071 C 10.966017 7.579314 11.292093 -0.074176 C 7.250744 7.703701 1.732066 0.287678 C 8.630572 7.648717 1.727613 -0.206299 C 10.302681 9.759558 10.541221 -0.061106 C 10.630006 7.920719 12.586049 -0.223608 C 9.973985 10.116393 11.836391 -0.210837 C 2.139840 1.896990 0.648192 0.272261 C 5.918111 3.753802 8.154486 0.560906 C 2.910585 4.174168 8.136001 0.615402 C 5.063910 3.756532 9.394876 0.035858 C 8.706983 2.973308 4.644209 0.554178 C 3.667885 3.865318 9.384891 -0.039557 C 2.979923 3.695548 10.579001 -0.065815 C 1.472324 2.592478 3.229898 -0.019066 C 5.733801 3.548882 10.592089 -0.242071 C 1.308765 3.505392 2.200670 -0.074172 C 5.024038 3.381005 11.760697 0.287679 C 3.644210 3.435989 11.765150 -0.206302 C 1.972101 1.325148 2.951542 -0.061104 C 1.644776 3.163987 0.906714 -0.223607 C 2.300797 0.968313 1.656372 -0.210834 O 8.736491 6.533006 6.383021 -0.561514 O 6.175427 8.390292 5.963262 -0.370443 O 3.314958 8.911601 7.931451 -0.364809 O 5.763905 6.243926 5.597068 -0.502524 O 4.085954 6.968763 8.658576 -0.527675 O 3.068483 7.036072 5.309807 -0.533018 O 6.509711 8.028708 0.609063 -0.210383 O 3.538291 4.551700 7.109742 -0.561513 O 6.099355 2.694414 7.529501 -0.370450 O 8.959824 2.173105 5.561312 -0.364825 O 6.510877 4.840780 7.895695 -0.502526 O 8.188828 4.115943 4.834187 -0.527677 O 9.206299 4.048634 8.182956 -0.533019 O 5.765071 3.055998 12.883700 -0.210383 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn 8.036862 4.662806 6.691196 0.979731 85.305464 0.17928396E+04 0.56579342E+05 16.238062 14.152853 -0.002256 1.883314 0.998679 44.739507 122.585051 0.463246 0.418965 -1.128035 -0.011390 0.041229 0.020598 0.047475 -0.013691 0.006662 0.019673 -0.052564 0.029161 -0.037439 0.000575 0.036864 18.590324 21.396101 0.591287 -2.766182 13.855113 -0.905111 20.519759 0.013800 2 Zn 4.237920 6.421900 6.801567 0.979729 85.304990 0.17928278E+04 0.56578872E+05 16.238004 14.152808 -0.002246 1.883319 0.998679 44.739361 122.584510 0.463247 0.418965 -1.128035 0.011390 -0.041227 -0.020600 0.047474 -0.013694 0.006663 0.019672 -0.052572 0.029148 -0.037442 0.000576 0.036866 18.590253 21.396029 0.591289 -2.766169 13.855063 -0.905117 20.519667 0.013797 3 H 2.696959 7.325695 2.910389 0.120831 1.048836 0.75295266E+01 0.72550578E+02 1.685380 1.588773 -0.858616 2.472585 0.999206 3.361875 9.217108 0.505645 1.257151 -0.714612 0.041543 -0.002880 -0.001135 0.041659 -0.001845 -0.006971 -0.002682 0.024662 -0.003521 -0.012903 -0.002898 0.015801 1.727618 2.325301 0.017791 0.053349 1.395090 -0.052114 1.462463 -0.000365 4 H 5.591745 7.562046 2.887451 0.148898 0.999371 0.70579542E+01 0.67456802E+02 1.690770 1.583223 -0.915591 2.469959 0.998602 3.316672 9.297620 0.481197 1.331793 -0.698734 -0.035776 -0.001307 0.003262 0.035948 -0.000274 -0.000748 -0.000766 0.022440 -0.000048 -0.011269 -0.000011 0.011280 1.746814 2.387846 -0.098294 -0.034470 1.360923 -0.054484 1.491673 -0.000156 5 H 3.765702 6.713329 11.105893 0.115852 1.146458 0.83626629E+01 0.83184341E+02 1.812058 1.690611 -1.227807 2.295606 0.994494 3.674745 10.425293 0.480436 1.281663 -0.707203 0.015896 -0.034527 -0.009014 0.039064 -0.010343 -0.001433 -0.001152 -0.011270 0.000516 -0.012134 0.000436 0.011698 1.861102 1.470137 -0.362419 -0.096286 2.450999 0.245659 1.662169 0.000197 6 H 1.571865 7.787045 0.922905 0.131468 1.143561 0.85284848E+01 0.84480078E+02 1.766530 1.677842 -1.051268 2.385267 0.997912 3.378345 9.284682 0.499531 1.237831 -0.719894 0.025824 0.006032 -0.027680 0.038333 -0.003981 -0.009462 -0.006841 0.027440 0.009654 -0.019154 0.001032 0.018123 1.796508 1.694617 0.137164 -0.284284 1.476184 -0.147041 2.218724 0.000350 7 H 10.186313 10.385151 9.836224 0.129009 1.034331 0.74493945E+01 0.72154465E+02 1.721394 1.620652 -0.977954 2.429106 0.997829 3.442461 9.710083 0.478271 1.322178 -0.700106 -0.007562 0.028907 -0.033134 0.044617 -0.006377 -0.000837 -0.008689 -0.016624 0.008826 -0.012937 -0.001712 0.014650 1.762253 1.385718 -0.095666 0.046313 1.941925 -0.415163 1.959115 0.000962 8 H 10.738076 7.294247 13.291721 0.127600 1.122051 0.82303482E+01 0.81203489E+02 1.769666 1.665748 -1.023191 2.397383 0.997197 3.483992 9.710894 0.491041 1.264246 -0.712588 0.003611 -0.028035 0.023545 0.036788 -0.007404 -0.003865 -0.007567 -0.016581 0.015150 -0.015691 0.002348 0.013343 1.802731 1.371727 -0.139833 0.116619 1.952174 -0.426744 2.084290 0.000329 9 H 8.078253 1.427132 12.028798 0.133246 1.087741 0.77588404E+01 0.75682245E+02 1.753295 1.630924 -1.093921 2.367933 0.996701 3.493208 9.787017 0.488435 1.285588 -0.707253 -0.011902 0.032133 0.003001 0.034397 -0.003009 0.000124 -0.001217 -0.026354 0.014447 -0.015924 0.004586 0.011338 1.813477 1.613679 -0.402024 -0.093077 2.317013 0.107829 1.509739 -0.000102 10 H 9.577823 3.759011 10.582374 0.120831 1.048838 0.75295433E+01 0.72550784E+02 1.685383 1.588775 -0.858618 2.472584 0.999206 3.361879 9.217124 0.505644 1.257151 -0.714612 -0.041543 0.002880 0.001135 0.041659 -0.001845 -0.006971 -0.002682 0.024662 -0.003521 -0.012903 -0.002898 0.015801 1.727621 2.325306 0.017791 0.053349 1.395091 -0.052114 1.462465 -0.000364 11 H 6.683037 3.522660 10.605312 0.148898 0.999373 0.70579663E+01 0.67456950E+02 1.690771 1.583225 -0.915592 2.469959 0.998602 3.316675 9.297632 0.481196 1.331793 -0.698734 0.035776 0.001307 -0.003262 0.035948 -0.000274 -0.000748 -0.000766 0.022441 -0.000048 -0.011269 -0.000011 0.011280 1.746816 2.387849 -0.098294 -0.034470 1.360924 -0.054484 1.491675 -0.000154 12 H 8.509080 4.371377 2.386870 0.115852 1.146465 0.83627237E+01 0.83185056E+02 1.812061 1.690613 -1.227819 2.295600 0.994493 3.674754 10.425309 0.480437 1.281658 -0.707204 -0.015895 0.034527 0.009013 0.039064 -0.010343 -0.001433 -0.001152 -0.011270 0.000515 -0.012134 0.000435 0.011699 1.861105 1.470139 -0.362421 -0.096286 2.451004 0.245660 1.662171 0.000197 13 H 10.702917 3.297661 12.569858 0.131470 1.143559 0.85284668E+01 0.84479853E+02 1.766528 1.677839 -1.051268 2.385268 0.997912 3.378342 9.284670 0.499532 1.237830 -0.719894 -0.025824 -0.006032 0.027680 0.038333 -0.003981 -0.009462 -0.006841 0.027440 0.009654 -0.019154 0.001032 0.018122 1.796505 1.694614 0.137163 -0.284283 1.476182 -0.147041 2.218720 0.000348 14 H 2.088469 0.699555 3.656539 0.129007 1.034367 0.74497220E+01 0.72158433E+02 1.721431 1.620685 -0.978015 2.429072 0.997829 3.442538 9.710355 0.478267 1.322173 -0.700107 0.007563 -0.028908 0.033132 0.044616 -0.006378 -0.000836 -0.008690 -0.016624 0.008816 -0.012936 -0.001715 0.014651 1.762291 1.385744 -0.095670 0.046315 1.941970 -0.415177 1.959160 0.000962 15 H 1.536706 3.790459 0.201042 0.127600 1.122053 0.82303584E+01 0.81203609E+02 1.769666 1.665748 -1.023189 2.397384 0.997197 3.483994 9.710898 0.491041 1.264245 -0.712588 -0.003612 0.028035 -0.023545 0.036788 -0.007404 -0.003865 -0.007567 -0.016581 0.015150 -0.015691 0.002348 0.013343 1.802731 1.371727 -0.139833 0.116619 1.952175 -0.426745 2.084291 0.000329 16 H 4.196529 9.657574 1.463965 0.133247 1.087739 0.77588200E+01 0.75681981E+02 1.753292 1.630921 -1.093915 2.367935 0.996701 3.493202 9.786990 0.488436 1.285587 -0.707253 0.011902 -0.032133 -0.003001 0.034397 -0.003009 0.000124 -0.001217 -0.026353 0.014447 -0.015924 0.004586 0.011338 1.813473 1.613676 -0.402023 -0.093077 2.317007 0.107830 1.509736 -0.000102 17 C 10.134942 9.187716 12.844571 0.272260 31.552260 0.35616593E+03 0.79474532E+04 8.828556 6.418959 -0.056116 2.002062 0.999549 24.879837 69.145056 0.632736 0.433819 -1.055866 -0.034915 0.013874 0.055751 0.067229 -0.005029 -0.010900 0.027099 0.011539 0.154658 -0.039762 -0.021582 0.061345 10.513754 5.219146 -1.856499 -0.830599 9.896005 -0.051074 16.426110 0.009474 18 C 6.356671 7.330904 5.338277 0.560903 24.020739 0.27464887E+03 0.58244367E+04 7.739978 5.930060 -0.195033 1.988028 0.999335 22.958428 65.131942 0.601531 0.480144 -1.015018 -0.029233 -0.021547 0.035773 0.050976 -0.019851 0.088390 -0.026400 0.083350 0.040292 -0.068001 -0.051486 0.119487 8.985165 8.929486 1.047264 -4.234523 8.427587 -0.137473 9.598423 -0.009208 19 C 9.364197 6.910538 5.356762 0.615401 23.599553 0.25418284E+03 0.53013159E+04 7.683418 5.725714 -0.169437 2.003047 0.999465 22.483370 63.813597 0.607190 0.483665 -1.010442 0.032051 0.012854 0.058315 0.067772 -0.019034 -0.025634 0.060862 -0.141296 -0.104645 -0.075072 -0.042468 0.117539 9.060436 11.414257 0.563445 2.158076 5.322889 -2.137509 10.444163 -0.001422 20 C 7.210872 7.328174 4.097887 0.035858 38.815017 0.44908154E+03 0.10613070E+05 10.065967 7.167105 -0.304504 1.910731 0.998515 27.324811 78.018250 0.604222 0.428937 -1.059413 0.009170 -0.000639 -0.041406 0.042414 0.018053 0.004928 0.005212 -0.084146 -0.108477 -0.037921 -0.026312 0.064233 12.263324 15.023848 -0.907538 -1.557837 5.686189 -1.813168 16.079934 0.026182 21 C 3.567799 8.111398 8.848554 0.554164 23.814744 0.26034794E+03 0.54220286E+04 7.546235 5.674625 -0.009209 2.049384 0.999589 22.408855 62.029758 0.634084 0.463822 -1.028706 0.021493 -0.035520 -0.037518 0.055957 0.052546 0.015152 -0.006301 0.104933 -0.219292 -0.077230 -0.034304 0.111534 8.767944 4.803649 -1.977924 -1.191699 9.192521 1.943580 12.307662 -0.005627 22 C 8.606897 7.219388 4.107872 -0.039557 38.228762 0.45434828E+03 0.10745317E+05 9.893735 7.140615 -0.016098 2.003698 0.999119 27.540912 78.102839 0.615407 0.420837 -1.066809 -0.018167 0.009199 -0.037881 0.043007 0.014024 -0.004251 0.013464 -0.045116 -0.071116 -0.029765 -0.010845 0.040610 11.980266 14.192502 -1.087091 2.421311 6.074570 -2.865274 15.673727 0.069219 23 C 9.294859 7.389158 2.913762 -0.065817 32.646511 0.42196558E+03 0.98594289E+04 8.918123 6.903914 0.077739 2.005854 0.999708 28.658757 82.484786 0.618851 0.423589 -1.058295 -0.025923 0.009341 -0.007715 0.028614 -0.001965 -0.004819 0.007606 -0.010537 -0.061855 -0.022831 0.005045 0.017786 10.072466 10.453286 -0.018917 1.255432 5.586730 -2.210417 14.177383 -0.010017 24 C 10.802458 8.492228 10.262865 -0.019062 35.269131 0.42020258E+03 0.96977104E+04 9.226061 6.749757 0.039507 2.022988 0.999228 26.674814 73.535756 0.652750 0.406583 -1.081347 -0.012144 0.006595 0.033920 0.036627 -0.000468 0.000668 0.001581 0.013465 -0.032135 -0.010995 -0.001126 0.012121 10.954720 5.387858 -2.254728 -1.881034 11.302562 2.309545 16.173739 0.032447 25 C 6.540981 7.535824 2.900674 -0.242071 38.052226 0.46971918E+03 0.11262261E+05 9.785721 7.218716 0.129826 2.008696 0.999285 30.501321 88.642964 0.614053 0.416019 -1.064124 -0.004076 0.001442 0.037427 0.037676 0.002556 0.009820 0.002760 -0.008929 -0.130130 -0.045005 0.017747 0.027258 11.553632 11.394291 -0.613758 -0.576014 5.552252 -2.257031 17.714353 0.001684 26 C 10.966017 7.579314 11.292093 -0.074176 32.658217 0.42023245E+03 0.98190310E+04 8.915032 6.884142 -0.020109 1.970465 0.999645 28.996268 83.740302 0.619849 0.422904 -1.057624 -0.014036 0.022624 0.015371 0.030743 -0.001363 -0.000306 0.007110 0.023026 -0.054251 -0.020838 0.000188 0.020650 9.977626 5.091313 -1.817516 -1.314519 10.170218 0.824180 14.671348 0.000122 27 C 7.250744 7.703701 1.732066 0.287678 31.347174 0.34783060E+03 0.77183181E+04 8.802126 6.350864 0.047252 2.036186 0.999471 24.623755 68.320158 0.634778 0.434840 -1.054880 -0.036772 0.024607 -0.045791 0.063675 -0.002703 0.031514 -0.000600 0.003949 0.087593 -0.029866 -0.016293 0.046160 10.599737 9.955098 -0.421295 0.693079 4.846771 -1.680640 16.997344 0.011348 28 C 8.630572 7.648717 1.727613 -0.206299 33.443811 0.45810430E+03 0.10902597E+05 8.938839 7.100935 0.182451 2.023469 0.999691 30.090524 86.796190 0.623509 0.412760 -1.067454 0.034519 0.003646 0.027497 0.044282 -0.007440 -0.025331 0.000191 -0.026271 0.007146 -0.033423 0.010711 0.022712 9.903184 10.759075 -0.101241 2.037014 5.338919 -1.667583 13.611560 0.065534 29 C 10.302681 9.759558 10.541221 -0.061106 31.923116 0.41655975E+03 0.97052384E+04 8.802887 6.865903 0.030952 1.993257 0.999668 28.568175 82.201447 0.619481 0.424374 -1.057429 -0.011231 -0.012442 0.026142 0.031054 0.008101 0.010617 -0.014906 0.025721 -0.032309 -0.027958 0.005814 0.022144 9.885170 5.490575 -2.129828 -1.606243 11.379514 1.545386 12.785420 0.002879 30 C 10.630006 7.920719 12.586049 -0.223608 34.964981 0.46319144E+03 0.11059520E+05 9.195040 7.128812 0.167285 2.012698 0.999700 30.554994 88.419465 0.623484 0.411439 -1.067791 0.003850 -0.026308 -0.035542 0.044387 0.003936 -0.001676 -0.031882 0.003975 0.017970 -0.031968 -0.001312 0.033280 10.296837 5.352489 -2.056815 -1.271767 10.808816 1.678607 14.729206 0.015950 31 C 9.973985 10.116393 11.836391 -0.210837 35.261782 0.45782053E+03 0.10898844E+05 9.275585 7.106136 0.177029 2.023372 0.999558 30.157640 87.124139 0.622039 0.413621 -1.066439 -0.011746 0.001380 -0.042507 0.044121 -0.005411 -0.004273 0.015000 -0.013683 -0.048195 -0.022308 -0.000663 0.022972 10.529847 5.900598 -2.135269 -1.106301 11.040520 -0.711895 14.648423 0.006194 32 C 2.139840 1.896990 0.648192 0.272261 31.552244 0.35616560E+03 0.79474437E+04 8.828554 6.418957 -0.056119 2.002061 0.999549 24.879820 69.144992 0.632736 0.433819 -1.055866 0.034915 -0.013874 -0.055750 0.067228 -0.005028 -0.010900 0.027099 0.011539 0.154657 -0.039762 -0.021582 0.061345 10.513753 5.219144 -1.856496 -0.830599 9.895995 -0.051078 16.426119 0.009472 33 C 5.918111 3.753802 8.154486 0.560906 24.020677 0.27464803E+03 0.58244145E+04 7.739967 5.930053 -0.195028 1.988030 0.999335 22.958385 65.131795 0.601532 0.480144 -1.015018 0.029233 0.021547 -0.035773 0.050976 -0.019851 0.088392 -0.026400 0.083350 0.040291 -0.068002 -0.051487 0.119488 8.985153 8.929472 1.047264 -4.234516 8.427575 -0.137472 9.598411 -0.009210 34 C 2.910585 4.174168 8.136001 0.615402 23.599545 0.25418273E+03 0.53013130E+04 7.683416 5.725712 -0.169440 2.003046 0.999465 22.483364 63.813568 0.607190 0.483664 -1.010442 -0.032051 -0.012854 -0.058315 0.067772 -0.019035 -0.025634 0.060863 -0.141296 -0.104645 -0.075072 -0.042468 0.117539 9.060434 11.414252 0.563444 2.158076 5.322886 -2.137507 10.444163 -0.001423 35 C 5.063910 3.756532 9.394876 0.035858 38.814925 0.44908027E+03 0.10613032E+05 10.065953 7.167096 -0.304497 1.910734 0.998515 27.324760 78.018060 0.604222 0.428937 -1.059413 -0.009171 0.000640 0.041406 0.042415 0.018054 0.004928 0.005212 -0.084148 -0.108480 -0.037922 -0.026312 0.064234 12.263307 15.023825 -0.907535 -1.557834 5.686181 -1.813165 16.079915 0.026181 36 C 8.706983 2.973308 4.644209 0.554178 23.815225 0.26035395E+03 0.54221846E+04 7.546317 5.674679 -0.009177 2.049387 0.999589 22.409184 62.030822 0.634083 0.463820 -1.028707 -0.021493 0.035515 0.037525 0.055959 0.052557 0.015158 -0.006302 0.104951 -0.219321 -0.077242 -0.034312 0.111554 8.768044 4.803696 -1.977949 -1.191721 9.192626 1.943629 12.307811 -0.005620 37 C 3.667885 3.865318 9.384891 -0.039557 38.228674 0.45434690E+03 0.10745276E+05 9.893725 7.140608 -0.016096 2.003699 0.999119 27.540858 78.102666 0.615406 0.420837 -1.066809 0.018167 -0.009199 0.037881 0.043008 0.014024 -0.004251 0.013465 -0.045119 -0.071120 -0.029766 -0.010846 0.040612 11.980256 14.192489 -1.087090 2.421310 6.074562 -2.865270 15.673717 0.069218 38 C 2.979923 3.695548 10.579001 -0.065815 32.646468 0.42196474E+03 0.98594038E+04 8.918113 6.903906 0.077737 2.005854 0.999708 28.658728 82.484674 0.618852 0.423589 -1.058295 0.025923 -0.009340 0.007714 0.028614 -0.001965 -0.004819 0.007606 -0.010537 -0.061854 -0.022831 0.005045 0.017786 10.072457 10.453278 -0.018919 1.255434 5.586723 -2.210414 14.177371 -0.010017 39 C 1.472324 2.592478 3.229898 -0.019066 35.269453 0.42020657E+03 0.96978234E+04 9.226094 6.749774 0.039499 2.022983 0.999228 26.674987 73.536256 0.652751 0.406581 -1.081349 0.012143 -0.006598 -0.033926 0.036632 -0.000466 0.000666 0.001580 0.013471 -0.032147 -0.010999 -0.001127 0.012126 10.954764 5.387876 -2.254744 -1.881043 11.302621 2.309564 16.173794 0.032449 40 C 5.733801 3.548882 10.592089 -0.242071 38.052204 0.46971876E+03 0.11262249E+05 9.785718 7.218713 0.129828 2.008697 0.999285 30.501303 88.642900 0.614053 0.416019 -1.064124 0.004076 -0.001442 -0.037427 0.037676 0.002556 0.009820 0.002760 -0.008929 -0.130129 -0.045004 0.017747 0.027257 11.553630 11.394290 -0.613756 -0.576017 5.552249 -2.257030 17.714350 0.001687 41 C 1.308765 3.505392 2.200670 -0.074172 32.658162 0.42023135E+03 0.98189963E+04 8.915009 6.884124 -0.020103 1.970466 0.999645 28.996255 83.740156 0.619851 0.422902 -1.057625 0.014037 -0.022624 -0.015371 0.030743 -0.001363 -0.000305 0.007109 0.023027 -0.054257 -0.020839 0.000187 0.020651 9.977600 5.091300 -1.817512 -1.314513 10.170196 0.824170 14.671304 0.000121 42 C 5.024038 3.381005 11.760697 0.287679 31.347145 0.34783013E+03 0.77183060E+04 8.802127 6.350863 0.047246 2.036185 0.999471 24.623735 68.320126 0.634778 0.434840 -1.054880 0.036772 -0.024607 0.045791 0.063675 -0.002702 0.031514 -0.000600 0.003947 0.087591 -0.029867 -0.016292 0.046159 10.599740 9.955099 -0.421295 0.693078 4.846771 -1.680641 16.997348 0.011349 43 C 3.644210 3.435989 11.765150 -0.206302 33.443898 0.45810569E+03 0.10902639E+05 8.938858 7.100949 0.182445 2.023467 0.999691 30.090567 86.796376 0.623508 0.412761 -1.067454 -0.034518 -0.003646 -0.027497 0.044282 -0.007440 -0.025331 0.000191 -0.026271 0.007146 -0.033424 0.010712 0.022712 9.903207 10.759100 -0.101242 2.037025 5.338930 -1.667588 13.611593 0.065530 44 C 1.972101 1.325148 2.951542 -0.061104 31.923369 0.41656304E+03 0.97053382E+04 8.802934 6.865930 0.030923 1.993244 0.999668 28.568360 82.202188 0.619479 0.424374 -1.057429 0.011229 0.012442 -0.026144 0.031055 0.008101 0.010617 -0.014906 0.025721 -0.032335 -0.027961 0.005813 0.022148 9.885229 5.490599 -2.129844 -1.606250 11.379589 1.545383 12.785498 0.002880 45 C 1.644776 3.163987 0.906714 -0.223607 34.964958 0.46319104E+03 0.11059507E+05 9.195032 7.128806 0.167286 2.012699 0.999700 30.554982 88.419385 0.623485 0.411438 -1.067792 -0.003849 0.026308 0.035542 0.044386 0.003936 -0.001675 -0.031882 0.003976 0.017970 -0.031968 -0.001312 0.033280 10.296827 5.352483 -2.056811 -1.271765 10.808801 1.678599 14.729197 0.015949 46 C 2.300797 0.968313 1.656372 -0.210834 35.261690 0.45781871E+03 0.10898789E+05 9.275567 7.106120 0.177037 2.023375 0.999558 30.157579 87.123888 0.622040 0.413621 -1.066440 0.011746 -0.001381 0.042506 0.044121 -0.005410 -0.004273 0.015000 -0.013682 -0.048197 -0.022309 -0.000662 0.022971 10.529829 5.900584 -2.135261 -1.106302 11.040486 -0.711891 14.648417 0.006193 47 O 8.736491 6.533006 6.383021 -0.561514 33.649523 0.54762322E+03 0.13265117E+05 8.323942 7.308096 0.161951 2.108517 0.994931 27.785636 74.037891 0.691383 0.365728 -1.130316 0.003520 0.049202 0.011376 0.050623 0.019208 -0.076950 0.004417 -0.081072 0.046457 -0.102210 0.033853 0.068357 9.024262 8.727546 1.838470 -1.636754 8.196134 -2.817361 10.149106 0.013955 48 O 6.175427 8.390292 5.963262 -0.370443 23.930456 0.36534291E+03 0.79573614E+04 6.451917 5.844417 0.985929 2.400574 0.999541 24.820902 61.678501 0.802093 0.350601 -1.148158 0.010049 -0.003662 0.008191 0.013472 -0.009274 0.022066 0.017529 -0.017679 -0.017182 -0.035606 0.012139 0.023466 6.719371 5.481100 -0.713198 -0.979235 8.448897 2.281019 6.228117 0.264932 49 O 3.314958 8.911601 7.931451 -0.364809 25.001609 0.37940604E+03 0.83308287E+04 6.665693 5.975640 0.975404 2.403470 0.999493 24.632747 61.189226 0.790362 0.352936 -1.147800 -0.001064 -0.000584 0.011804 0.011866 -0.004603 0.010498 -0.020264 0.011342 -0.019835 -0.025562 0.001968 0.023594 6.985161 4.579961 -0.678295 0.683919 7.415239 -1.926980 8.960283 0.276723 50 O 5.763905 6.243926 5.597068 -0.502524 34.736392 0.50296542E+03 0.11929469E+05 8.571174 6.992642 0.169879 2.123797 0.994774 26.960888 71.135724 0.708349 0.364566 -1.130982 0.009631 0.002527 -0.009322 0.013640 0.042443 0.017452 -0.028389 -0.027833 -0.107106 -0.063112 -0.001219 0.064331 9.948777 12.160478 2.670463 -3.948345 9.325847 -2.721147 8.360004 0.070118 51 O 4.085954 6.968763 8.658576 -0.527675 35.394322 0.52578786E+03 0.12591740E+05 8.597417 7.120502 0.181709 2.115241 0.995933 27.393855 72.286675 0.707276 0.361611 -1.134920 -0.002915 0.032123 0.024969 0.040791 -0.012203 -0.004424 0.030455 -0.013536 -0.144134 -0.058440 0.011568 0.046872 9.682151 6.233086 -2.850025 -1.543889 12.834123 3.919173 9.979243 0.060927 52 O 3.068483 7.036072 5.309807 -0.533018 37.372419 0.52236443E+03 0.12458763E+05 8.876372 7.042758 0.390253 2.186408 0.997717 27.042822 70.646824 0.721210 0.356076 -1.142101 -0.024734 0.003300 0.005087 0.025466 -0.014742 0.005463 0.034322 0.004571 -0.200324 -0.078436 0.026552 0.051884 10.395317 17.231005 0.653575 3.413373 5.729212 -0.780458 8.225734 0.012242 53 O 6.509711 8.028708 0.609063 -0.210383 28.093495 0.31369658E+03 0.65669801E+04 7.348069 5.379396 0.455153 2.275890 0.999160 22.270072 53.983398 0.845788 0.345930 -1.153779 0.118307 -0.068249 -0.017353 0.137679 -0.012450 0.021096 -0.004719 0.007652 0.441498 -0.086956 -0.062396 0.149352 8.911708 5.730610 -0.974504 0.903231 4.841432 0.079582 16.163083 0.034269 54 O 3.538291 4.551700 7.109742 -0.561513 33.649463 0.54762201E+03 0.13265079E+05 8.323927 7.308085 0.161959 2.108520 0.994931 27.785622 74.037801 0.691384 0.365727 -1.130317 -0.003521 -0.049202 -0.011375 0.050622 0.019209 -0.076949 0.004418 -0.081071 0.046456 -0.102209 0.033853 0.068356 9.024246 8.727533 1.838467 -1.636753 8.196116 -2.817354 10.149089 0.013959 55 O 6.099355 2.694414 7.529501 -0.370450 23.930477 0.36534337E+03 0.79573719E+04 6.451910 5.844411 0.985931 2.400575 0.999541 24.820966 61.678613 0.802096 0.350600 -1.148160 -0.010049 0.003661 -0.008191 0.013471 -0.009279 0.022071 0.017533 -0.017683 -0.017182 -0.035615 0.012144 0.023471 6.719364 5.481094 -0.713195 -0.979234 8.448887 2.281016 6.228111 0.264917 56 O 8.959824 2.173105 5.561312 -0.364825 25.002331 0.37941978E+03 0.83311781E+04 6.665648 5.975602 0.975514 2.403492 0.999493 24.633852 61.191478 0.790397 0.352919 -1.147818 0.001064 0.000579 -0.011786 0.011848 -0.004542 0.010549 -0.020342 0.011401 -0.019871 -0.025675 0.002034 0.023641 6.985111 4.579932 -0.678289 0.683913 7.415184 -1.926964 8.960217 0.276719 57 O 6.510877 4.840780 7.895695 -0.502526 34.736422 0.50296594E+03 0.11929485E+05 8.571181 6.992648 0.169882 2.123798 0.994774 26.960891 71.135753 0.708348 0.364566 -1.130982 -0.009631 -0.002527 0.009323 0.013640 0.042443 0.017453 -0.028390 -0.027831 -0.107103 -0.063112 -0.001218 0.064330 9.948786 12.160492 2.670465 -3.948351 9.325852 -2.721150 8.360015 0.070115 58 O 8.188828 4.115943 4.834187 -0.527677 35.394595 0.52579228E+03 0.12591866E+05 8.597427 7.120505 0.181709 2.115239 0.995933 27.394068 72.287189 0.707280 0.361609 -1.134923 0.002916 -0.032127 -0.024960 0.040788 -0.012193 -0.004428 0.030472 -0.013511 -0.144163 -0.058460 0.011590 0.046871 9.682165 6.233093 -2.850031 -1.543895 12.834147 3.919190 9.979256 0.060921 59 O 9.206299 4.048634 8.182956 -0.533019 37.372560 0.52236681E+03 0.12458835E+05 8.876394 7.042775 0.390234 2.186400 0.997717 27.042884 70.647045 0.721209 0.356076 -1.142101 0.024734 -0.003299 -0.005086 0.025466 -0.014742 0.005462 0.034321 0.004571 -0.200328 -0.078436 0.026551 0.051885 10.395345 17.231050 0.653576 3.413388 5.729224 -0.780460 8.225762 0.012245 60 O 5.765071 3.055998 12.883700 -0.210383 28.093495 0.31369653E+03 0.65669787E+04 7.348069 5.379395 0.455157 2.275891 0.999160 22.270071 53.983392 0.845788 0.345930 -1.153779 -0.118307 0.068249 0.017353 0.137679 -0.012450 0.021095 -0.004719 0.007651 0.441498 -0.086956 -0.062396 0.149352 8.911710 5.730611 -0.974504 0.903232 4.841431 0.079581 16.163087 0.034271 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.925856 The total net atomic charge of the unit cell is -0.000003 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= 26267 The rms potential error without charges in kcal/mol is= 11.22889 The rms potential error with partial charges in kcal/mol is= 0.86064 The RRMSE value at monopole order= 0.07665 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.86020 The RRMSE value at monopole order with cloud penetration is= 0.07661 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.98626 The RRMSE value at dipole order= 0.08783 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.97324 The RRMSE value at dipole order with cloud penetration= 0.08667 ****************************************************** 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.