468 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 20.330000 0.000000 0.000000 }, { 0.000000 23.169200 0.000000 }, { 0.000000 0.000000 32.008100 }] Zn 3.515057 10.984749 16.052382 0.932881 Zn 5.933514 11.944418 14.394043 0.947418 Zn 5.158534 13.631831 17.055516 1.039422 Zn 6.379147 10.607323 17.128815 0.950543 Zn 6.649943 12.184451 0.048332 0.932882 Zn 4.231486 11.224782 30.398093 0.947418 Zn 5.006466 9.537369 1.051466 1.039422 Zn 3.785853 12.561877 1.124765 0.950543 Zn 16.814943 22.569349 31.959768 0.932881 Zn 14.396486 0.359818 1.610007 0.947418 Zn 15.171466 2.047231 30.956634 1.039422 Zn 13.950853 22.191923 30.883335 0.950543 Zn 13.680057 0.599851 15.955718 0.932882 Zn 16.098514 22.809382 17.614057 0.947418 Zn 15.323534 21.121969 14.952584 1.039422 Zn 16.544147 0.977277 14.879285 0.950543 H 17.536658 13.190226 23.884444 0.123316 H 18.788986 13.922372 22.053581 0.120921 H 15.375579 15.080832 20.254726 0.122372 H 14.204571 14.490018 22.085589 0.118299 H 18.353924 12.615629 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20.136352 11.039594 0.161948 C 5.670037 20.025140 11.001184 -0.162594 C 4.978817 20.405114 9.935314 -0.175547 C 9.040751 20.280001 12.508765 0.198301 C 8.996025 21.642350 12.860855 -0.181846 C 10.146703 22.235481 13.308968 -0.079119 C 11.329909 21.563574 13.404992 -0.040574 C 11.396998 20.210493 13.040100 -0.097703 C 10.203627 19.603460 12.614392 -0.186352 C 7.542430 18.389394 12.668806 0.209830 C 7.745730 18.153068 14.054757 -0.207655 C 7.428582 16.957537 14.602095 -0.081198 C 6.877639 15.905656 13.843503 -0.073591 C 6.670273 16.135031 12.486360 -0.073207 C 7.011817 17.323611 11.894210 -0.210994 C 3.441869 21.426876 7.713952 0.181193 C 2.795375 22.360595 8.514155 -0.172103 C 1.431232 22.418518 8.526958 -0.171140 C 0.670890 21.593694 7.739559 0.184923 C 1.284856 20.692413 6.942557 -0.166224 C 2.669329 20.581200 6.913750 -0.179110 C 18.890636 21.871725 8.962268 0.200402 C 18.225845 23.069572 9.192726 -0.191896 C 17.591549 0.094994 10.425038 -0.086632 C 17.636275 22.284137 11.378880 -0.032494 C 18.299033 21.132627 11.103610 -0.086321 C 18.945527 20.912520 9.912909 -0.188673 C 18.910966 21.920380 6.484841 0.212077 C 17.516328 21.693322 6.395218 -0.207470 C 16.884065 21.901845 5.230124 -0.074059 C 17.528526 22.263284 4.081033 -0.069337 C 18.923164 22.446321 4.161053 -0.076587 C 19.587955 22.286453 5.351754 -0.217004 C 5.430143 21.081655 6.395218 0.188351 C 6.015647 19.821251 6.174362 -0.175454 C 6.523897 19.499199 4.897239 -0.166750 C 6.399884 20.416699 3.901787 0.185741 C 5.789984 21.626131 4.113041 -0.159465 C 5.330526 21.969035 5.374160 -0.172896 C 6.607250 18.820341 2.086928 0.196915 C 7.591222 17.944545 1.619610 -0.203789 C 7.243579 16.674873 1.222709 -0.088060 C 5.930261 16.227708 1.277123 -0.053509 C 4.964586 17.080334 1.699630 -0.087718 C 5.263437 18.370859 2.093330 -0.209284 C 8.111670 20.701680 2.176551 0.207635 C 8.426785 20.731800 0.806604 -0.195476 C 9.634387 21.229938 0.406503 -0.086667 C 10.551270 21.785999 1.337939 -0.060515 C 10.152802 21.867091 2.647070 -0.076919 C 8.924870 21.348101 3.072778 -0.215798 C 12.533445 22.196094 14.006745 0.600905 C 6.503567 14.622082 14.461260 0.605326 C 17.024342 22.529730 12.732822 0.613457 C 16.819009 22.497293 2.826315 0.601639 C 5.604981 14.781950 0.918632 0.608420 C 11.878819 22.207678 0.912231 0.610944 N 15.019804 13.391798 24.329357 -0.203661 N 17.977819 15.141072 19.861026 -0.160535 N 9.390427 13.074380 24.297349 -0.189749 N 17.077200 14.686956 29.428247 -0.187978 N 15.475196 9.777402 8.325307 -0.203661 N 12.517181 8.028128 3.856976 -0.160535 N 0.774573 10.094820 8.293299 -0.189749 N 13.417800 8.482244 13.424197 -0.187978 N 5.310196 1.807198 23.682793 -0.203661 N 2.352181 3.556472 28.151124 -0.160535 N 10.939573 1.489780 23.714801 -0.189749 N 3.252800 3.102356 18.583903 -0.187978 N 4.854804 21.362002 7.678743 -0.203661 N 7.812819 19.612728 12.147074 -0.160535 N 19.555427 21.679420 7.710751 -0.189749 N 6.912200 20.066844 2.579853 -0.187978 O 5.237008 11.820926 16.182975 -1.024749 O 2.148881 11.579966 17.248845 -0.500753 O 3.523189 13.037309 18.295830 -0.598571 O 16.707194 20.266099 16.296604 -0.588702 O 16.320924 21.049218 18.331039 -0.533735 O 6.615382 10.982201 19.007370 -0.555302 O 6.678405 13.155472 18.497481 -0.565332 O 5.405747 12.226387 29.157459 -0.548009 O 7.359460 12.122125 30.247654 -0.575384 O 14.601006 20.324022 30.881415 -0.542694 O 16.686864 20.629856 31.589754 -0.547366 O 1.998439 12.666602 0.316560 -0.557662 O 2.463996 12.071153 30.215006 -0.551568 O 4.927992 11.348274 0.178925 -1.024749 O 8.016119 11.589234 1.244795 -0.500753 O 6.641811 10.131891 2.291780 -0.598571 O 13.787806 2.903101 0.292554 -0.588702 O 14.174076 2.119982 2.326989 -0.533735 O 3.549618 12.186999 3.003320 -0.555302 O 3.486595 10.013728 2.493431 -0.565332 O 4.759253 10.942813 13.153409 -0.548009 O 2.805540 11.047075 14.243605 -0.575384 O 15.893994 2.845178 14.877365 -0.542694 O 13.808136 2.539344 15.585704 -0.547366 O 8.166561 10.502598 16.320610 -0.557662 O 7.701004 11.098047 14.210956 -0.551568 O 15.092992 0.236326 31.829175 -1.024749 O 18.181119 -0.004634 30.763305 -0.500753 O 16.806811 1.452709 29.716320 -0.598571 O 3.622806 8.681499 31.715546 -0.588702 O 4.009076 9.464618 29.681111 -0.533735 O 13.714618 22.566801 29.004780 -0.555302 O 13.651595 1.570872 29.514669 -0.565332 O 14.924253 0.641787 18.854691 -0.548009 O 12.970540 0.537525 17.764496 -0.575384 O 5.728994 8.739422 17.130735 -0.542694 O 3.643136 9.045256 16.422396 -0.547366 O 18.331561 1.082002 15.687490 -0.557662 O 17.866004 0.486553 17.797144 -0.551568 O 15.402008 22.932874 15.825125 -1.024749 O 12.313881 0.004634 14.759255 -0.500753 O 13.688189 21.716491 13.712270 -0.598571 O 6.542194 14.487701 15.711496 -0.588702 O 6.155924 13.704582 13.677061 -0.533735 O 16.780382 0.602399 13.000730 -0.555302 O 16.843405 21.598328 13.510619 -0.565332 O 15.570747 22.527413 2.850641 -0.548009 O 17.524460 22.631675 1.760446 -0.575384 O 4.436006 14.429778 1.126685 -0.542694 O 6.521864 14.123944 0.418346 -0.547366 O 12.163439 22.087198 31.691540 -0.557662 O 12.628996 22.682647 1.793094 -0.551568 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 3.515057 10.984749 16.052382 0.932881 90.565232 0.17909649E+04 0.56680552E+05 16.881524 14.132002 -0.024150 1.862346 0.998587 46.212431 128.088728 0.462815 0.418169 -1.125085 -0.036522 -0.023023 -0.002658 0.043255 0.055837 0.021065 0.019338 0.089243 -0.152156 -0.060328 -0.041433 0.101761 21.121496 19.155426 -1.608099 -1.616228 20.211657 1.946438 23.997406 0.000001 2 Zn 5.933514 11.944418 14.394043 0.947418 89.935120 0.17759958E+04 0.56064866E+05 16.822263 14.080950 -0.001476 1.872897 0.998507 45.812372 126.641329 0.463451 0.418652 -1.125244 0.018314 -0.007350 -0.035572 0.040679 0.003338 -0.036305 0.013521 0.009621 0.256843 -0.055016 -0.041503 0.096519 21.178756 23.528071 2.046627 1.402466 22.095118 -1.581444 17.913079 0.000001 3 Zn 5.158534 13.631831 17.055516 1.039422 78.479854 0.16135386E+04 0.49766998E+05 15.645052 13.641737 0.117986 1.914972 0.999403 44.143691 120.918355 0.459148 0.432505 -1.115278 0.029827 0.051317 0.051813 0.078789 -0.020788 0.030061 0.065321 -0.113791 -0.079607 -0.088648 -0.014616 0.103265 18.689520 19.531748 1.882393 -4.564099 16.487922 -2.519534 20.048890 0.000004 4 Zn 6.379147 10.607323 17.128815 0.950543 87.128169 0.17742396E+04 0.56000548E+05 16.497704 14.081410 0.003087 1.876571 0.998274 45.720468 126.413931 0.463036 0.419094 -1.124847 0.019121 -0.006226 0.016439 0.025974 -0.051536 0.038661 -0.044340 -0.014255 -0.086266 -0.056836 -0.037649 0.094485 20.442283 20.340619 1.382934 -0.186519 19.766051 1.835467 21.220178 0.000000 5 Zn 6.649943 12.184451 0.048332 0.932882 90.565236 0.17909653E+04 0.56680564E+05 16.881524 14.132003 -0.024150 1.862346 0.998587 46.212431 128.088727 0.462815 0.418169 -1.125085 0.036522 0.023023 -0.002658 0.043255 0.055837 -0.021065 -0.019338 0.089243 -0.152156 -0.060328 -0.041433 0.101761 21.121496 19.155427 -1.608100 1.616232 20.211660 -1.946438 23.997401 0.000001 6 Zn 4.231486 11.224782 30.398093 0.947418 89.935118 0.17759958E+04 0.56064864E+05 16.822263 14.080950 -0.001476 1.872897 0.998507 45.812371 126.641327 0.463451 0.418652 -1.125244 -0.018314 0.007350 -0.035572 0.040679 0.003338 0.036305 -0.013521 0.009621 0.256843 -0.055016 -0.041503 0.096519 21.178756 23.528071 2.046627 -1.402466 22.095117 1.581444 17.913080 0.000001 7 Zn 5.006466 9.537369 1.051466 1.039422 78.479849 0.16135385E+04 0.49766993E+05 15.645051 13.641736 0.117986 1.914972 0.999403 44.143691 120.918352 0.459148 0.432505 -1.115278 -0.029827 -0.051317 0.051813 0.078789 -0.020788 -0.030061 -0.065321 -0.113791 -0.079607 -0.088648 -0.014616 0.103265 18.689519 19.531746 1.882393 4.564099 16.487921 2.519534 20.048889 0.000004 8 Zn 3.785853 12.561877 1.124765 0.950543 87.128169 0.17742396E+04 0.56000548E+05 16.497704 14.081410 0.003087 1.876571 0.998274 45.720468 126.413931 0.463036 0.419094 -1.124847 -0.019121 0.006226 0.016439 0.025974 -0.051536 -0.038661 0.044340 -0.014255 -0.086266 -0.056836 -0.037649 0.094485 20.442283 20.340619 1.382935 0.186519 19.766051 -1.835467 21.220178 0.000000 9 Zn 16.814943 22.569349 31.959768 0.932881 90.565236 0.17909653E+04 0.56680565E+05 16.881524 14.132003 -0.024150 1.862346 0.998587 46.212431 128.088727 0.462815 0.418169 -1.125085 0.036522 -0.023023 0.002658 0.043255 -0.055837 0.021065 -0.019338 0.089243 -0.152156 -0.060328 -0.041433 0.101761 21.121496 19.155427 1.608099 -1.616232 20.211659 -1.946438 23.997401 0.000001 10 Zn 14.396486 0.359818 1.610007 0.947418 89.935120 0.17759958E+04 0.56064866E+05 16.822263 14.080950 -0.001476 1.872897 0.998507 45.812372 126.641329 0.463451 0.418652 -1.125244 -0.018314 -0.007350 0.035572 0.040679 -0.003338 -0.036305 -0.013521 0.009621 0.256843 -0.055016 -0.041503 0.096519 21.178756 23.528070 -2.046627 1.402466 22.095118 1.581444 17.913079 0.000001 11 Zn 15.171466 2.047231 30.956634 1.039422 78.479853 0.16135385E+04 0.49766996E+05 15.645052 13.641736 0.117986 1.914972 0.999403 44.143691 120.918354 0.459148 0.432505 -1.115278 -0.029827 0.051317 -0.051813 0.078789 0.020788 0.030061 -0.065321 -0.113791 -0.079607 -0.088648 -0.014616 0.103265 18.689520 19.531747 -1.882393 -4.564099 16.487922 2.519534 20.048890 0.000004 12 Zn 13.950853 22.191923 30.883335 0.950543 87.128168 0.17742396E+04 0.56000548E+05 16.497704 14.081410 0.003087 1.876571 0.998274 45.720468 126.413930 0.463036 0.419094 -1.124847 -0.019121 -0.006226 -0.016439 0.025974 0.051536 0.038661 0.044340 -0.014255 -0.086266 -0.056836 -0.037649 0.094485 20.442282 20.340618 -1.382934 -0.186519 19.766051 -1.835467 21.220177 0.000000 13 Zn 13.680057 0.599851 15.955718 0.932882 90.565236 0.17909653E+04 0.56680565E+05 16.881524 14.132003 -0.024150 1.862346 0.998587 46.212431 128.088727 0.462815 0.418169 -1.125085 -0.036522 0.023023 0.002658 0.043255 -0.055837 -0.021065 0.019338 0.089243 -0.152156 -0.060328 -0.041433 0.101761 21.121496 19.155427 1.608100 1.616232 20.211660 1.946438 23.997401 0.000001 14 Zn 16.098514 22.809382 17.614057 0.947418 89.935120 0.17759958E+04 0.56064866E+05 16.822263 14.080950 -0.001476 1.872897 0.998507 45.812372 126.641328 0.463451 0.418652 -1.125244 0.018314 0.007350 0.035572 0.040679 -0.003338 0.036305 0.013521 0.009621 0.256843 -0.055016 -0.041503 0.096519 21.178755 23.528070 -2.046627 -1.402466 22.095117 -1.581445 17.913079 0.000001 15 Zn 15.323534 21.121969 14.952584 1.039422 78.479850 0.16135385E+04 0.49766993E+05 15.645051 13.641736 0.117986 1.914972 0.999403 44.143691 120.918352 0.459148 0.432505 -1.115278 0.029827 -0.051317 -0.051813 0.078789 0.020788 -0.030061 0.065321 -0.113791 -0.079607 -0.088648 -0.014616 0.103265 18.689519 19.531746 -1.882393 4.564099 16.487921 -2.519534 20.048889 0.000004 16 Zn 16.544147 0.977277 14.879285 0.950543 87.128170 0.17742396E+04 0.56000548E+05 16.497705 14.081410 0.003087 1.876571 0.998274 45.720468 126.413932 0.463036 0.419094 -1.124847 0.019121 0.006226 -0.016439 0.025974 0.051536 -0.038661 -0.044340 -0.014255 -0.086266 -0.056836 -0.037649 0.094485 20.442283 20.340619 -1.382935 0.186519 19.766051 1.835467 21.220179 0.000000 17 H 17.536658 13.190226 23.884444 0.123316 1.239774 0.91495056E+01 0.91268822E+02 1.795260 1.684929 -1.012132 2.399520 0.997933 3.311674 8.823519 0.527697 1.163582 -0.738879 0.021282 -0.018188 0.027215 0.039043 -0.004705 0.004354 -0.013927 0.025027 -0.004131 -0.021533 0.004036 0.017498 1.858522 1.717563 -0.184289 0.192305 1.558396 -0.351897 2.299608 -0.000001 18 H 18.788986 13.922372 22.053581 0.120921 1.263380 0.94284270E+01 0.94857333E+02 1.827104 1.717205 -1.021805 2.391729 0.997877 3.349203 8.991817 0.519085 1.172833 -0.736660 0.036757 -0.006906 0.006363 0.037938 -0.005626 0.005673 -0.012055 0.022550 -0.001311 -0.019012 0.001423 0.017589 1.894169 2.523884 -0.141940 -0.230867 1.437426 -0.066866 1.721196 -0.000001 19 H 15.375579 15.080832 20.254726 0.122372 1.229449 0.91439685E+01 0.91046098E+02 1.778489 1.680229 -0.926728 2.441494 0.998335 3.261576 8.634358 0.531307 1.157800 -0.741049 -0.024049 0.009876 -0.028996 0.038944 -0.005462 0.003737 -0.007095 0.030668 0.019121 -0.020980 0.005048 0.015932 1.825642 1.701967 -0.060374 0.198370 1.590876 -0.395923 2.184082 0.000001 20 H 14.204571 14.490018 22.085589 0.118299 1.256158 0.92646206E+01 0.93017790E+02 1.830198 1.707746 -1.058083 2.371038 0.997776 3.410244 9.216004 0.516794 1.180458 -0.733760 -0.034403 0.009850 -0.006082 0.036299 -0.009446 0.007492 -0.009137 0.024844 0.009893 -0.019263 -0.000998 0.020261 1.917148 2.652788 0.043365 -0.254466 1.428724 -0.122131 1.669933 -0.000001 21 H 18.353924 12.615629 19.220864 0.130903 1.199649 0.88131127E+01 0.86827244E+02 1.739606 1.642091 -0.943999 2.437788 0.998422 3.198139 8.383873 0.541855 1.147351 -0.743755 -0.030761 -0.024475 0.000739 0.039316 0.006624 -0.002610 0.005424 -0.003811 -0.053782 -0.019471 0.003376 0.016095 1.785631 2.200654 0.294003 -0.200806 1.699234 0.030018 1.457005 -0.000000 22 H 20.285274 11.603135 18.446268 0.118871 1.187941 0.85302316E+01 0.83099694E+02 1.701882 1.592978 -0.903602 2.451410 0.998759 3.194712 8.244009 0.563609 1.115552 -0.751324 -0.003385 -0.040930 -0.010501 0.042391 0.007073 -0.000403 0.005540 -0.010926 -0.051349 -0.018202 0.000047 0.018155 1.763806 1.555161 -0.123926 -0.120326 2.285726 0.310018 1.450532 -0.000001 23 H 2.049264 15.027543 18.932791 0.121152 1.265085 0.93039829E+01 0.92933197E+02 1.795850 1.681696 -1.059149 2.375409 0.997493 3.311728 8.747519 0.537956 1.139875 -0.744816 0.034009 0.023598 0.003666 0.041557 0.010665 -0.000898 0.006363 -0.006719 -0.046996 -0.017650 -0.001979 0.019629 1.846813 2.420110 0.272893 -0.136266 1.693709 0.031209 1.426621 0.000004 24 H 0.048792 16.074791 19.611363 0.123952 1.240035 0.93697932E+01 0.94062766E+02 1.803124 1.712281 -0.996055 2.406201 0.998327 3.305017 8.845794 0.519957 1.173414 -0.737022 0.005103 0.036421 0.007601 0.037554 0.008293 -0.006124 0.007212 -0.006985 -0.044770 -0.019670 0.002957 0.016713 1.849884 1.690841 -0.146196 -0.058549 2.397105 0.209411 1.461707 0.000002 25 H 18.270571 15.912607 17.406005 0.126395 1.234763 0.92035039E+01 0.92039007E+02 1.800549 1.698116 -1.008784 2.403008 0.997958 3.306175 8.850205 0.521284 1.174933 -0.736317 0.012704 -0.023224 -0.027431 0.038121 -0.006170 -0.009745 0.002527 -0.019292 0.039733 -0.020367 0.002911 0.017456 1.864442 1.616528 -0.409102 -0.175586 2.174520 0.261556 1.802277 0.000002 26 H 17.748090 17.930644 16.477770 0.113951 1.265825 0.93079942E+01 0.92958249E+02 1.796798 1.680984 -1.018870 2.393629 0.997685 3.318314 8.756502 0.538731 1.138420 -0.745255 0.010300 0.003943 -0.039904 0.041401 -0.005081 -0.010256 0.003609 -0.015627 0.039993 -0.018572 0.000360 0.018212 1.856390 1.434347 -0.067098 -0.113848 1.718777 -0.315907 2.416045 0.000003 27 H 16.446970 19.304577 20.053075 0.117498 1.203956 0.87715840E+01 0.86201148E+02 1.726919 1.623707 -0.958257 2.423469 0.998402 3.248329 8.467803 0.552971 1.127116 -0.748067 -0.017616 0.030172 0.026534 0.043871 -0.008261 -0.007865 0.005430 -0.007946 0.036274 -0.015809 -0.001975 0.017784 1.776389 1.505647 -0.350496 -0.185161 2.140588 0.222422 1.682932 -0.000001 28 H 17.056870 17.316660 21.051727 0.125056 1.241057 0.92611894E+01 0.92780629E+02 1.804356 1.700960 -1.063457 2.375072 0.997647 3.341392 8.958721 0.521871 1.171528 -0.736692 -0.005424 0.002901 0.037986 0.038480 -0.011405 -0.005448 0.004521 -0.016459 0.043416 -0.021526 0.003182 0.018344 1.868027 1.430577 -0.002261 -0.160116 1.748734 -0.305053 2.424769 -0.000002 29 H 13.466592 11.797757 22.953009 0.126946 1.198382 0.88434881E+01 0.87139461E+02 1.734613 1.642375 -0.879377 2.467578 0.998724 3.194660 8.355934 0.543453 1.143806 -0.744860 0.017782 -0.026383 -0.022839 0.039164 -0.001759 -0.000524 0.017005 0.005133 -0.017219 -0.020011 0.005155 0.014855 1.769675 1.884456 -0.203094 -0.285753 1.738110 0.331575 1.686458 0.000000 30 H 11.163203 11.707397 22.911398 0.123800 1.245409 0.91716582E+01 0.91673259E+02 1.811965 1.694771 -1.022323 2.394288 0.997836 3.324915 8.908282 0.521802 1.174372 -0.736146 -0.011277 -0.025333 -0.023723 0.036493 0.000460 -0.003326 0.016990 0.002756 -0.000793 -0.018112 0.001582 0.016530 1.897452 2.056420 0.363782 0.353267 1.823278 0.431580 1.812659 0.000000 31 H 10.927375 14.631350 25.616082 0.125978 1.190979 0.88295079E+01 0.87069714E+02 1.733094 1.644827 -0.928746 2.443262 0.998328 3.221207 8.461127 0.540556 1.149040 -0.743136 -0.018551 0.024590 0.023913 0.038995 -0.003209 -0.000631 0.016763 0.003935 -0.014392 -0.019259 0.003744 0.015515 1.773737 1.932066 -0.169378 -0.310311 1.689501 0.296267 1.699643 -0.000001 32 H 13.253127 14.816703 25.651291 0.123423 1.203323 0.88580591E+01 0.88005241E+02 1.783612 1.675011 -1.035825 2.387440 0.997986 3.351949 9.031563 0.519049 1.187758 -0.732118 0.011140 0.028058 0.025099 0.039260 0.000037 -0.004240 0.017160 0.001971 -0.001940 -0.018287 0.001212 0.017076 1.867357 2.045617 0.365881 0.352352 1.789436 0.404511 1.767017 -0.000001 33 H 8.038482 11.007687 23.481142 0.128668 1.221617 0.91156424E+01 0.90757044E+02 1.775704 1.682195 -0.996890 2.410659 0.998293 3.250478 8.624298 0.528465 1.164117 -0.739525 -0.003178 -0.030499 0.024125 0.039017 0.010240 0.008145 -0.008605 -0.020486 -0.000646 -0.020378 0.003965 0.016413 1.825217 1.465755 0.081114 0.053815 1.859866 -0.387144 2.150030 -0.000001 34 H 6.963025 10.678684 21.410218 0.122188 1.226794 0.88909764E+01 0.87706718E+02 1.752613 1.637978 -1.002966 2.404968 0.998133 3.251504 8.503719 0.548687 1.131613 -0.747012 -0.020426 -0.036117 -0.006306 0.041969 0.011580 0.004128 -0.007433 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1.175830 -0.735808 -0.024800 0.013943 -0.024835 0.037765 -0.006359 0.004557 -0.010082 0.032408 0.003404 -0.021735 0.002377 0.019357 1.917199 1.779396 -0.144761 0.240961 1.494817 -0.242442 2.477383 0.000001 38 H 5.775753 12.963167 26.803583 0.113813 1.228147 0.89381036E+01 0.88215204E+02 1.748883 1.637260 -0.975016 2.412735 0.998122 3.267243 8.523925 0.551806 1.124660 -0.748783 -0.039635 0.004254 -0.001721 0.039899 -0.005295 0.006925 -0.004309 0.026304 0.003004 -0.015273 -0.002024 0.017298 1.808829 2.413433 -0.082751 -0.226330 1.373485 -0.047490 1.639570 0.000000 39 H 9.244051 12.073470 28.628045 0.115231 1.254090 0.92224127E+01 0.91904268E+02 1.784719 1.673087 -1.007123 2.398143 0.997966 3.314084 8.739960 0.539997 1.138214 -0.745182 0.023831 -0.008110 0.034273 0.042525 -0.005337 0.008033 -0.005096 0.026776 0.008307 -0.016529 -0.001689 0.018218 1.840125 1.727144 -0.082927 0.218485 1.439212 -0.243614 2.354019 0.000001 40 H 10.360168 12.319064 26.617936 0.119520 1.263791 0.93355274E+01 0.94045027E+02 1.845193 1.719936 -1.064547 2.366346 0.997784 3.451132 9.386605 0.511673 1.188275 -0.731487 0.035353 -0.007175 0.005984 0.036567 -0.009089 0.007496 -0.004571 0.028446 0.016965 -0.019929 0.000579 0.019350 1.939083 2.650864 -0.008017 -0.279544 1.435631 -0.094198 1.730755 0.000000 41 H 16.233505 15.565069 25.126358 0.126783 1.174011 0.87286243E+01 0.86124681E+02 1.736159 1.650566 -0.949030 2.431585 0.998526 3.262467 8.669167 0.530363 1.170445 -0.737166 0.003399 0.030117 -0.026677 0.040376 0.010931 0.006499 -0.007822 -0.022202 0.005240 -0.020234 0.003684 0.016550 1.785711 1.413068 0.071658 0.016600 1.711908 -0.350661 2.232157 -0.000002 42 H 17.107695 16.093326 27.270901 0.133821 1.208435 0.91122691E+01 0.91150037E+02 1.800248 1.711902 -0.933655 2.446091 0.998739 3.261752 8.811137 0.507707 1.206042 -0.729515 0.017039 0.035229 0.003327 0.039274 0.009873 0.006095 -0.007675 -0.021483 0.001792 -0.018742 0.002607 0.016135 1.842935 1.589378 0.356899 0.178648 2.178790 0.265719 1.760637 -0.000003 43 H 15.847235 12.520636 28.618442 0.127551 1.186695 0.86520680E+01 0.84692693E+02 1.716079 1.618428 -0.887181 2.464250 0.998898 3.161587 8.211915 0.551166 1.135267 -0.747098 -0.006669 -0.025992 0.028288 0.038991 0.011083 0.001862 -0.006296 -0.019575 0.023670 -0.019424 0.004667 0.014757 1.764702 1.449371 0.109871 0.032878 1.802486 -0.421173 2.042248 0.000002 44 H 15.111289 11.929821 26.483502 0.129629 1.182896 0.86414851E+01 0.84604306E+02 1.715084 1.619284 -0.885933 2.464670 0.998834 3.166825 8.239322 0.549811 1.137860 -0.746310 -0.013549 -0.035433 -0.003780 0.038123 0.009769 0.003179 -0.002042 -0.025293 0.013020 -0.018734 0.004834 0.013900 1.760826 1.590876 0.370862 0.158422 2.125271 0.117114 1.566331 0.000003 45 H 18.662940 16.528907 30.430101 0.122993 1.266885 0.94863582E+01 0.95837694E+02 1.844514 1.732949 -1.077398 2.365209 0.997723 3.408562 9.249193 0.510700 1.187144 -0.732505 0.038214 -0.003710 0.004989 0.038716 0.003495 0.005441 0.010413 0.019107 -0.042749 -0.020554 0.001505 0.019049 1.922410 2.371119 -0.458929 0.099104 1.949553 0.041101 1.446557 -0.000001 46 H 18.083535 18.665108 31.105472 0.116599 1.217668 0.88552070E+01 0.87293428E+02 1.744010 1.634205 -1.006585 2.399355 0.998019 3.274797 8.570508 0.549386 1.130956 -0.746885 0.030687 0.022631 0.015774 0.041263 0.003817 0.007602 0.005437 0.017745 -0.040924 -0.016856 -0.001921 0.018777 1.801549 1.826599 0.322829 0.222816 2.076976 0.316838 1.501073 -0.000001 47 H 14.226934 17.970032 30.282863 0.117860 1.225589 0.88901622E+01 0.87692121E+02 1.749971 1.635975 -0.997647 2.404574 0.998043 3.270285 8.551065 0.550022 1.128951 -0.747491 -0.038762 0.012034 -0.001723 0.040624 0.001728 0.004481 0.005213 0.020871 -0.039754 -0.015922 -0.002074 0.017996 1.812941 2.279203 -0.363299 -0.030453 1.775876 0.103576 1.383743 -0.000001 48 H 14.733151 15.794444 29.642701 0.122889 1.249381 0.93090569E+01 0.93203999E+02 1.798749 1.695486 -1.044308 2.383601 0.997558 3.329046 8.867974 0.528279 1.158015 -0.740231 -0.032062 -0.020119 -0.007622 0.038611 0.000976 0.004142 0.005685 0.011641 -0.059093 -0.021385 0.005009 0.016376 1.858501 2.005858 0.370916 0.177104 1.993965 0.305376 1.575679 -0.000001 49 H 17.971720 14.346369 31.844859 0.128550 1.228713 0.91622124E+01 0.91308299E+02 1.780098 1.683817 -0.990753 2.414454 0.997901 3.259665 8.643950 0.529634 1.160434 -0.740344 -0.022905 0.009274 0.030473 0.039233 -0.006787 -0.003295 0.003294 0.022579 0.045430 -0.020893 0.004135 0.016758 1.824845 1.958664 -0.329599 -0.307504 1.626756 0.116028 1.889116 -0.000000 50 H 20.031149 13.549348 0.512130 0.118094 1.210389 0.87717312E+01 0.86184865E+02 1.730265 1.620740 -0.995257 2.405134 0.998158 3.258180 8.486789 0.555121 1.122982 -0.748912 0.008063 0.004080 0.041647 0.042616 -0.005894 -0.002767 0.005813 0.008770 0.049738 -0.016140 -0.002236 0.018375 1.796303 1.700101 -0.125040 0.347092 1.400395 -0.075667 2.288414 -0.000000 51 H 0.559075 12.469663 28.727270 0.116646 1.217091 0.89149217E+01 0.87982797E+02 1.740386 1.637778 -0.972472 2.414271 0.998295 3.269740 8.547228 0.550050 1.128298 -0.747724 0.024154 -0.018511 -0.029236 0.042200 -0.007264 -0.003410 0.009134 0.006770 0.041943 -0.016292 -0.002189 0.018481 1.788114 1.987832 -0.394556 -0.241730 1.607076 0.234862 1.769436 -0.000000 52 H 18.819481 13.308388 28.029493 0.120303 1.269805 0.94039689E+01 0.95047681E+02 1.859080 1.732479 -1.117131 2.340894 0.997532 3.488867 9.550795 0.506314 1.196895 -0.729091 -0.004159 -0.010083 -0.035987 0.037604 -0.010651 -0.002057 0.012207 0.007253 0.047725 -0.021432 -0.000471 0.021903 1.952505 1.918482 -0.132120 0.517574 1.478829 0.048755 2.460206 -0.000001 53 H 12.958342 9.978974 7.880394 0.123316 1.239774 0.91495084E+01 0.91268861E+02 1.795261 1.684930 -1.012132 2.399520 0.997933 3.311674 8.823521 0.527696 1.163583 -0.738879 -0.021282 0.018188 0.027215 0.039043 -0.004705 -0.004354 0.013927 0.025027 -0.004131 -0.021533 0.004036 0.017498 1.858523 1.717563 -0.184289 -0.192305 1.558397 0.351897 2.299609 -0.000001 54 H 11.706014 9.246828 6.049531 0.120921 1.263379 0.94284249E+01 0.94857305E+02 1.827103 1.717205 -1.021805 2.391729 0.997877 3.349203 8.991816 0.519085 1.172833 -0.736660 -0.036757 0.006906 0.006363 0.037938 -0.005626 -0.005673 0.012055 0.022550 -0.001311 -0.019012 0.001423 0.017589 1.894168 2.523883 -0.141940 0.230867 1.437426 0.066866 1.721195 -0.000001 55 H 15.119421 8.088368 4.250676 0.122372 1.229449 0.91439716E+01 0.91046142E+02 1.778490 1.680230 -0.926729 2.441494 0.998335 3.261576 8.634360 0.531307 1.157801 -0.741049 0.024049 -0.009876 -0.028996 0.038944 -0.005462 -0.003737 0.007095 0.030668 0.019121 -0.020980 0.005048 0.015932 1.825643 1.701968 -0.060374 -0.198370 1.590876 0.395923 2.184084 0.000001 56 H 16.290429 8.679182 6.081539 0.118299 1.256158 0.92646206E+01 0.93017790E+02 1.830198 1.707746 -1.058084 2.371038 0.997776 3.410244 9.216004 0.516794 1.180458 -0.733760 0.034403 -0.009850 -0.006082 0.036299 -0.009446 -0.007492 0.009137 0.024844 0.009893 -0.019263 -0.000998 0.020261 1.917148 2.652788 0.043365 0.254466 1.428724 0.122131 1.669933 -0.000001 57 H 12.141076 10.553571 3.216814 0.130903 1.199649 0.88131137E+01 0.86827259E+02 1.739606 1.642091 -0.943999 2.437788 0.998422 3.198139 8.383874 0.541855 1.147351 -0.743755 0.030761 0.024475 0.000739 0.039316 0.006624 0.002610 -0.005424 -0.003811 -0.053782 -0.019471 0.003376 0.016095 1.785631 2.200655 0.294003 0.200806 1.699235 -0.030018 1.457005 -0.000000 58 H 10.209726 11.566065 2.442218 0.118871 1.187941 0.85302326E+01 0.83099708E+02 1.701882 1.592978 -0.903602 2.451410 0.998759 3.194712 8.244010 0.563608 1.115552 -0.751324 0.003385 0.040930 -0.010501 0.042391 0.007073 0.000403 -0.005540 -0.010926 -0.051349 -0.018202 0.000047 0.018155 1.763807 1.555161 -0.123927 0.120326 2.285727 -0.310018 1.450532 -0.000001 59 H 8.115736 8.141657 2.928741 0.121152 1.265085 0.93039816E+01 0.92933181E+02 1.795850 1.681696 -1.059149 2.375409 0.997493 3.311728 8.747519 0.537956 1.139875 -0.744816 -0.034009 -0.023598 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1.846063 1.727723 -1.041446 2.382987 0.997799 3.367207 9.068822 0.516244 1.175829 -0.735808 0.024800 0.013943 0.024835 0.037765 0.006359 0.004557 0.010082 0.032408 0.003404 -0.021735 0.002377 0.019357 1.917198 1.779395 0.144761 0.240961 1.494816 0.242442 2.477382 0.000001 110 H 14.554247 1.378567 21.208567 0.113813 1.228146 0.89381006E+01 0.88215161E+02 1.748882 1.637260 -0.975016 2.412735 0.998122 3.267243 8.523923 0.551807 1.124660 -0.748784 0.039635 0.004254 0.001721 0.039899 0.005295 0.006925 0.004309 0.026304 0.003004 -0.015273 -0.002024 0.017298 1.808828 2.413431 0.082750 -0.226329 1.373485 0.047490 1.639569 0.000000 111 H 11.085949 0.488870 19.384105 0.115231 1.254090 0.92224127E+01 0.91904268E+02 1.784719 1.673087 -1.007123 2.398143 0.997966 3.314084 8.739960 0.539997 1.138214 -0.745182 -0.023831 -0.008110 -0.034273 0.042525 0.005337 0.008033 0.005096 0.026776 0.008307 -0.016529 -0.001689 0.018218 1.840125 1.727144 0.082927 0.218485 1.439212 0.243614 2.354019 0.000001 112 H 9.969832 0.734464 21.394214 0.119520 1.263791 0.93355294E+01 0.94045057E+02 1.845194 1.719936 -1.064547 2.366345 0.997784 3.451132 9.386607 0.511672 1.188275 -0.731487 -0.035353 -0.007175 -0.005984 0.036567 0.009089 0.007496 0.004571 0.028446 0.016965 -0.019929 0.000579 0.019350 1.939084 2.650865 0.008018 -0.279544 1.435631 0.094198 1.730755 0.000000 113 H 4.096495 3.980469 22.885792 0.126783 1.174011 0.87286243E+01 0.86124681E+02 1.736159 1.650566 -0.949029 2.431585 0.998526 3.262467 8.669167 0.530363 1.170445 -0.737166 -0.003399 0.030117 0.026677 0.040376 -0.010931 0.006499 0.007822 -0.022202 0.005240 -0.020234 0.003684 0.016550 1.785711 1.413068 -0.071658 0.016600 1.711908 0.350661 2.232157 -0.000002 114 H 3.222305 4.508726 20.741249 0.133821 1.208435 0.91122670E+01 0.91150009E+02 1.800248 1.711901 -0.933655 2.446091 0.998739 3.261752 8.811136 0.507707 1.206042 -0.729515 -0.017039 0.035229 -0.003327 0.039274 -0.009873 0.006095 0.007675 -0.021483 0.001792 -0.018742 0.002607 0.016135 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9.334178 0.000000 451 O 12.970540 0.537525 17.764496 -0.575384 35.223290 0.48621885E+03 0.11382011E+05 8.491562 6.708728 0.486705 2.203536 0.998361 27.398366 70.735062 0.753770 0.347120 -1.150268 0.005960 0.021772 0.025135 0.033783 0.009032 0.049410 -0.015292 -0.052202 0.153785 -0.074285 0.001503 0.072782 10.591070 7.085959 -0.008949 -0.338353 5.414412 1.092670 19.272839 0.000001 452 O 5.728994 8.739422 17.130735 -0.542694 33.016829 0.44861199E+03 0.10289086E+05 8.111091 6.447206 0.550902 2.240879 0.998411 26.502258 67.653688 0.768593 0.347459 -1.150361 -0.014232 -0.021071 -0.003558 0.025675 0.036882 -0.003482 0.041254 0.063800 0.042273 -0.073489 0.022947 0.050542 9.982349 11.973786 5.674059 0.191384 12.787506 -0.500258 5.185756 -0.000001 453 O 3.643136 9.045256 16.422396 -0.547366 33.855550 0.45900160E+03 0.10587617E+05 8.248087 6.527133 0.543260 2.236073 0.998487 26.610148 68.119225 0.762887 0.348066 -1.149879 0.011865 -0.023673 -0.001762 0.026538 -0.059466 0.003249 -0.001888 0.007643 0.094554 -0.075354 0.030518 0.044836 10.211122 7.796632 -3.119030 1.963649 15.680684 -4.263333 7.156048 -0.000000 454 O 18.331561 1.082002 15.687490 -0.557662 34.410668 0.47214566E+03 0.10961444E+05 8.347861 6.611573 0.577898 2.244495 0.998347 26.846704 68.813784 0.759888 0.347188 -1.151289 0.015921 -0.002554 0.020191 0.025839 -0.035078 0.041968 0.004774 -0.053762 0.106905 -0.076370 0.020432 0.055938 10.416175 12.432718 1.248927 6.134376 5.529646 0.639429 13.286162 0.000000 455 O 17.866004 0.486553 17.797144 -0.551568 34.127269 0.46061222E+03 0.10630854E+05 8.311363 6.532138 0.571922 2.246920 0.998318 26.634517 68.133631 0.763953 0.347381 -1.150795 0.019441 0.011998 -0.007576 0.024069 0.003082 -0.059803 -0.008616 -0.031188 -0.086098 -0.076550 0.027041 0.049509 10.455316 15.952399 5.615231 -2.118605 8.255602 -1.543824 7.157946 0.000000 456 O 15.402008 22.932874 15.825125 -1.024749 59.361509 0.13075991E+04 0.39058643E+05 11.533750 10.612224 -0.118837 1.879869 0.998437 37.817318 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0.025135 0.033783 0.009032 -0.049410 0.015292 -0.052202 0.153785 -0.074285 0.001503 0.072782 10.591071 7.085960 -0.008949 0.338353 5.414413 -1.092670 19.272840 0.000001 465 O 4.436006 14.429778 1.126685 -0.542694 33.016831 0.44861201E+03 0.10289087E+05 8.111091 6.447206 0.550902 2.240879 0.998411 26.502259 67.653690 0.768594 0.347459 -1.150361 0.014232 0.021071 -0.003558 0.025674 0.036882 0.003482 -0.041254 0.063800 0.042273 -0.073489 0.022947 0.050542 9.982350 11.973786 5.674059 -0.191384 12.787506 0.500258 5.185756 -0.000001 466 O 6.521864 14.123944 0.418346 -0.547366 33.855552 0.45900164E+03 0.10587618E+05 8.248087 6.527133 0.543260 2.236073 0.998487 26.610149 68.119228 0.762887 0.348066 -1.149879 -0.011865 0.023673 -0.001762 0.026538 -0.059466 -0.003249 0.001888 0.007643 0.094554 -0.075354 0.030518 0.044836 10.211122 7.796632 -3.119030 -1.963648 15.680686 4.263333 7.156048 -0.000000 467 O 12.163439 22.087198 31.691540 -0.557662 34.410666 0.47214563E+03 0.10961443E+05 8.347860 6.611573 0.577898 2.244495 0.998347 26.846703 68.813781 0.759888 0.347188 -1.151289 -0.015921 0.002554 0.020191 0.025839 -0.035078 -0.041968 -0.004774 -0.053762 0.106905 -0.076370 0.020432 0.055938 10.416175 12.432718 1.248927 -6.134376 5.529646 -0.639429 13.286162 0.000000 468 O 12.628996 22.682647 1.793094 -0.551568 34.127272 0.46061226E+03 0.10630855E+05 8.311364 6.532139 0.571922 2.246920 0.998318 26.634518 68.133634 0.763953 0.347381 -1.150795 -0.019441 -0.011998 -0.007576 0.024069 0.003082 0.059803 0.008616 -0.031188 -0.086098 -0.076550 0.027041 0.049509 10.455317 15.952400 5.615232 2.118605 8.255603 1.543824 7.157946 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000016 The total net atomic charge of the unit cell is 0.000020 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= 2097948 The rms potential error without charges in kcal/mol is= 4.21714 The rms potential error with partial charges in kcal/mol is= 1.00879 The RRMSE value at monopole order= 0.23921 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.01259 The RRMSE value at monopole order with cloud penetration is= 0.24011 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.31140 The RRMSE value at dipole order= 0.07384 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.30573 The RRMSE value at dipole order with cloud penetration= 0.07250 ****************************************************** 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.