216 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.730000 0.000000 0.000000 }, { 0.000000 21.260000 0.000000 }, { 0.000000 -10.630000 18.411700 }] Zn 0.000000 -1.092126 12.905129 0.953177 Zn 5.153359 1.092233 12.904945 0.954869 Zn 2.576641 -0.000000 11.013511 0.954808 Zn 0.000000 11.722126 5.506571 0.953191 Zn 5.153359 9.537874 5.506571 0.954805 Zn 2.576641 10.630106 7.398373 0.954804 H 0.847208 -1.071504 7.504609 0.116286 H 4.369769 -2.893486 7.607714 0.117266 H 5.353025 -2.180213 9.561196 0.117184 H 7.646516 -1.827297 5.551128 0.113614 H 6.000567 -3.595066 15.587345 0.115786 H 1.793128 -2.594783 17.113675 0.119149 H 2.776384 -1.259655 15.519222 0.119529 H 5.069875 -4.908934 17.218622 0.111625 H 3.423849 4.666570 13.731446 0.116096 H 6.946410 5.488269 12.102010 0.116755 H 0.199666 3.439868 11.742982 0.121416 H 2.493157 6.736231 14.053651 0.114825 H 0.847208 11.701504 10.907091 0.116285 H 4.369769 13.523486 10.803986 0.117266 H 5.353025 12.810213 8.850504 0.117184 H 7.646516 12.457297 12.860572 0.113615 H 6.000567 14.225066 2.824355 0.115787 H 1.793128 13.224783 1.298025 0.119150 H 2.776384 11.889655 2.892478 0.119528 H 5.069875 15.538934 1.193078 0.111625 H 3.423849 5.963430 4.680254 0.116096 H 6.946410 5.141731 6.309690 0.116754 H 0.199666 7.190132 6.668718 0.121418 H 2.493157 3.893769 4.358049 0.114824 H 4.306151 9.558496 10.907091 0.116096 H 0.783590 7.736514 10.803986 0.116754 H 7.530334 8.449787 8.850504 0.121419 H 5.236843 8.802703 12.860572 0.114823 H 6.882792 7.034934 2.824355 0.116286 H 3.360231 8.035217 1.298025 0.117267 H 2.376975 9.370345 2.892478 0.117184 H 0.083484 5.721066 1.193078 0.113616 H 1.729433 15.296570 4.680254 0.115786 H 5.936872 16.118269 6.309690 0.119151 H 4.953616 14.069868 6.668718 0.119529 H 2.660125 17.366231 4.358049 0.111625 H 4.306151 1.071504 7.504609 0.116096 H 0.783590 2.893486 7.607714 0.116754 H 7.530334 2.180213 9.561196 0.121416 H 5.236843 1.827297 5.551128 0.114824 H 6.882792 3.595066 15.587345 0.116285 H 3.360231 2.594783 17.113675 0.117267 H 2.376975 1.259655 15.519222 0.117186 H 0.083484 4.908934 17.218622 0.113616 H 1.729433 -4.666570 13.731446 0.115786 H 5.936872 -5.488269 12.102010 0.119151 H 4.953616 -3.439868 11.742982 0.119530 H 2.660125 -6.736231 14.053651 0.111625 C 0.029374 -1.100205 9.966253 0.634747 C 0.001546 -1.458436 7.526703 -0.083427 C 5.228572 -2.539507 7.576415 -0.142547 C 5.813733 -2.107929 8.758446 -0.076066 C 7.091502 -1.565799 8.732669 -0.043234 C 7.174213 -1.899581 6.350195 -0.150680 C 5.868616 -2.464034 6.363084 0.103523 C 4.181157 -1.809226 4.694984 0.693471 C 5.182733 -1.448869 14.381379 0.621456 C 5.154905 -3.382466 15.911391 -0.081599 C 2.651931 -2.798879 16.822770 -0.143305 C 3.237092 -1.990999 15.857997 -0.079957 C 4.514861 -2.284387 15.401387 -0.037699 C 4.597572 -4.180779 16.881688 -0.146078 C 3.291975 -3.887391 17.364074 0.097928 C 1.604516 -5.659412 17.631044 0.704118 C 2.606015 2.549074 12.475768 0.626712 C 2.578187 4.840902 13.385306 -0.080037 C 0.075213 5.338386 12.424215 -0.136095 C 0.660374 4.098928 12.206957 -0.087616 C 1.938143 3.850186 12.689344 -0.038720 C 2.020854 6.080360 13.591517 -0.151551 C 0.715257 6.351425 13.096242 0.099310 C 6.757798 7.468638 14.497373 0.702175 C 0.029374 11.730205 8.445447 0.634705 C 0.001546 12.088436 10.884997 -0.083428 C 5.228572 13.169507 10.835285 -0.142547 C 5.813733 12.737929 9.653254 -0.076063 C 7.091502 12.195799 9.679031 -0.043234 C 7.174213 12.529581 12.061505 -0.150678 C 5.868616 13.094034 12.048616 0.103526 C 4.181157 12.439226 13.716717 0.693471 C 5.182733 12.078869 4.030321 0.621416 C 5.154905 14.012466 2.500309 -0.081595 C 2.651931 13.428879 1.588930 -0.143302 C 3.237092 12.620999 2.553703 -0.079957 C 4.514861 12.914387 3.010313 -0.037702 C 4.597572 14.810779 1.530012 -0.146076 C 3.291975 14.517391 1.047626 0.097931 C 1.604516 16.289412 0.780656 0.704118 C 2.606015 8.080926 5.935932 0.626732 C 2.578187 5.789098 5.026394 -0.080041 C 0.075213 5.291614 5.987485 -0.136098 C 0.660374 6.531072 6.204743 -0.087616 C 1.938143 6.779814 5.722356 -0.038714 C 2.020854 4.549640 4.820183 -0.151554 C 0.715257 4.278575 5.315458 0.099305 C 6.757798 3.161362 3.914327 0.702174 C 5.123985 9.529795 8.445447 0.626733 C 5.151813 9.171564 10.884997 -0.080040 C 7.654787 8.090493 10.835285 -0.136098 C 7.069626 8.522071 9.653254 -0.087613 C 5.791857 9.064201 9.679031 -0.038712 C 5.709146 8.730419 12.061505 -0.151555 C 7.014743 8.165966 12.048616 0.099302 C 0.972202 8.820774 13.716717 0.702174 C -0.029374 9.181131 4.030321 0.634696 C -0.001546 7.247534 2.500309 -0.083425 C 2.501428 7.831121 1.588930 -0.142546 C 1.916267 8.639001 2.553703 -0.076063 C 0.638498 8.345613 3.010313 -0.043239 C 0.555787 6.449221 1.530012 -0.150675 C 1.861384 6.742609 1.047626 0.103530 C 3.548843 4.970588 0.780656 0.693471 C 2.547267 13.179074 5.935932 0.621418 C 2.575095 15.470902 5.026394 -0.081596 C 5.078069 15.968386 5.987485 -0.143301 C 4.492908 14.728928 6.204743 -0.079958 C 3.215139 14.480186 5.722356 -0.037703 C 3.132428 16.710360 4.820183 -0.146078 C 4.438025 16.981425 5.315458 0.097931 C 6.125484 18.098638 3.914327 0.704119 C 5.123985 1.100205 9.966253 0.626696 C 5.151813 1.458436 7.526703 -0.080038 C 7.654787 2.539507 7.576415 -0.136095 C 7.069626 2.107929 8.758446 -0.087615 C 5.791857 1.565799 8.732669 -0.038718 C 5.709146 1.899581 6.350195 -0.151552 C 7.014743 2.464034 6.363084 0.099307 C 0.972202 1.809226 4.694984 0.702174 C -0.029374 1.448869 14.381379 0.634702 C -0.001546 3.382466 15.911391 -0.083426 C 2.501428 2.798879 16.822770 -0.142546 C 1.916267 1.990999 15.857997 -0.076063 C 0.638498 2.284387 15.401387 -0.043240 C 0.555787 4.180779 16.881688 -0.150676 C 1.861384 3.887391 17.364074 0.103528 C 3.548843 5.659412 17.631044 0.693470 C 2.547267 -2.549074 12.475768 0.621427 C 2.575095 -4.840902 13.385306 -0.081596 C 5.078069 -5.338386 12.424215 -0.143301 C 4.492908 -4.098928 12.206957 -0.079956 C 3.215139 -3.850186 12.689344 -0.037701 C 3.132428 -6.080360 13.591517 -0.146079 C 4.438025 -6.351425 13.096242 0.097929 C 6.125484 -7.468638 14.497373 0.704118 C 5.153359 -2.939195 5.090835 -0.308442 C 2.576641 5.878390 0.000000 -0.308442 C 0.000000 7.690805 13.320865 -0.309955 C 5.153359 -7.690805 13.320865 -0.308442 C 2.576641 15.381610 0.000000 -0.308442 C 0.000000 2.939195 5.090835 -0.309955 O 7.156434 -1.303238 11.058067 -0.577141 O 1.130126 -0.546382 9.861307 -0.549072 O 4.579793 -0.401814 14.011304 -0.572384 O 6.283485 -1.816667 13.954227 -0.542730 O 2.003075 1.705052 11.754029 -0.573785 O 3.706767 2.363049 13.007866 -0.544969 O 7.156434 11.933238 7.353633 -0.577129 O 1.130126 11.176382 8.550393 -0.548965 O 4.579793 11.031814 4.400396 -0.572277 O 6.283485 12.446667 4.457473 -0.542722 O 2.003075 8.924948 6.657671 -0.573857 O 3.706767 8.266951 5.403834 -0.544978 O 5.726925 9.326762 7.353633 -0.573858 O 4.023233 10.083618 8.550393 -0.544975 O 0.573566 10.228186 4.400396 -0.577112 O 6.599874 8.813333 4.457473 -0.548955 O 3.150207 12.335052 6.657671 -0.572278 O 1.446515 12.993049 5.403834 -0.542739 O 5.726925 1.303238 11.058067 -0.573817 O 4.023233 0.546382 9.861307 -0.544914 O 0.573566 0.401814 14.011304 -0.577121 O 6.599874 1.816667 13.954227 -0.548985 O 3.150207 -1.705052 11.754029 -0.572280 O 1.446515 -2.363049 13.007866 -0.542740 F 3.213361 -1.692296 5.556651 -0.178256 F 3.626143 -1.943164 3.498223 -0.198820 F 4.833569 -0.618666 4.665525 -0.221610 F 0.636720 -4.971651 17.098946 -0.181677 F 1.049502 -6.628868 18.345418 -0.201006 F 2.256928 -6.280204 16.614718 -0.224695 F 5.790002 6.663947 14.167803 -0.181780 F 6.202784 8.572032 14.979759 -0.201867 F 7.410210 6.898870 15.543157 -0.222650 F 3.213361 12.322296 12.855049 -0.178257 F 3.626143 12.573164 14.913477 -0.198819 F 4.833569 11.248666 13.746175 -0.221610 F 0.636720 15.601651 1.312754 -0.181677 F 1.049502 17.258868 0.066282 -0.201006 F 2.256928 16.910204 1.796982 -0.224695 F 5.790002 3.966053 4.243897 -0.181779 F 6.202784 2.057968 3.431941 -0.201868 F 7.410210 3.731130 2.868543 -0.222650 F 1.939998 8.937704 12.855049 -0.181777 F 1.527216 8.686836 14.913477 -0.201870 F 0.319790 10.011334 13.746175 -0.222647 F 4.516639 5.658349 1.312754 -0.178258 F 4.103857 4.001132 0.066282 -0.198818 F 2.896431 4.349796 1.796982 -0.221609 F 7.093280 17.293947 4.243897 -0.181677 F 6.680498 19.202032 3.431941 -0.201007 F 5.473072 17.528870 2.868543 -0.224698 F 1.939998 1.692296 5.556651 -0.181777 F 1.527216 1.943164 3.498223 -0.201870 F 0.319790 0.618666 4.665525 -0.222648 F 4.516639 4.971651 17.098946 -0.178258 F 4.103857 6.628868 18.345418 -0.198818 F 2.896431 6.280204 16.614718 -0.221610 F 7.093280 -6.663947 14.167803 -0.181677 F 6.680498 -8.572032 14.979759 -0.201008 F 5.473072 -6.898870 15.543157 -0.224697 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn 0.000000 -1.092126 12.905129 0.953177 94.194548 0.17482701E+04 0.54788930E+05 17.060577 13.841934 0.151754 1.920634 0.998650 45.111710 122.897507 0.475560 0.410976 -1.134258 -0.000004 -0.074448 0.042972 0.085960 0.040942 0.070959 -0.022075 -0.093419 0.042015 -0.112619 0.052399 0.060221 20.302156 23.787507 -1.706872 -2.957954 16.757527 3.123062 20.361435 -0.000001 2 Zn 5.153359 1.092233 12.904945 0.954869 94.283377 0.17500229E+04 0.54863813E+05 17.079668 13.855658 0.146444 1.918529 0.998644 45.121372 122.991648 0.474922 0.411379 -1.133852 0.001298 0.076394 0.046578 0.089483 0.043746 -0.070369 0.025746 -0.092985 0.032255 -0.114145 0.054858 0.059287 20.327863 23.827893 -1.713410 2.968548 16.770306 -3.121506 20.385391 -0.000001 3 Zn 2.576641 -0.000000 11.013511 0.954808 94.294685 0.17503673E+04 0.54877650E+05 17.081420 13.857333 0.146135 1.918407 0.998641 45.124761 123.006769 0.474874 0.411397 -1.133833 -0.001431 -0.002116 -0.089508 0.089545 -0.082747 0.002747 -0.000200 -0.047909 0.167408 -0.114071 0.054859 0.059212 20.329666 23.827356 3.426469 0.000827 22.189356 0.003433 14.972287 -0.000001 4 Zn 0.000000 11.722126 5.506571 0.953191 94.192168 0.17482150E+04 0.54786725E+05 17.060274 13.841699 0.151818 1.920662 0.998650 45.111014 122.894726 0.475566 0.410975 -1.134260 0.000002 0.074440 -0.042965 0.085949 -0.040947 -0.070953 -0.022086 -0.093410 0.041984 -0.112616 0.052405 0.060210 20.301830 23.787133 1.707185 2.958013 16.757248 3.123203 20.361108 -0.000001 5 Zn 5.153359 9.537874 5.506571 0.954805 94.293352 0.17502522E+04 0.54873073E+05 17.081106 13.856772 0.146078 1.918402 0.998642 45.123954 123.003009 0.474890 0.411391 -1.133838 0.001302 -0.076433 -0.046478 0.089465 -0.043679 0.070330 0.025830 -0.092933 0.032536 -0.114101 0.054968 0.059134 20.329635 23.830061 1.712958 -2.969335 16.773753 -3.122851 20.385089 -0.000001 6 Zn 2.576641 10.630106 7.398373 0.954804 94.293339 0.17502511E+04 0.54873022E+05 17.081094 13.856761 0.146086 1.918404 0.998642 45.123959 123.002969 0.474890 0.411391 -1.133839 -0.001304 0.002037 0.089433 0.089466 0.082745 -0.002657 -0.000161 -0.047916 0.167573 -0.114096 0.054966 0.059130 20.329611 23.830031 -3.427896 -0.001279 22.186571 0.002320 14.972232 -0.000001 7 H 0.847208 -1.071504 7.504609 0.116286 1.019251 0.74344684E+01 0.72072914E+02 1.709108 1.622220 -0.977354 2.418003 0.997739 3.523060 9.986568 0.475974 1.327397 -0.698455 0.034910 0.017204 -0.004611 0.039191 0.008276 -0.003943 -0.001013 0.019935 -0.004359 -0.012244 -0.002455 0.014699 1.752510 2.188454 0.356819 0.023393 1.549709 0.051033 1.519368 -0.000001 8 H 4.369769 -2.893486 7.607714 0.117266 1.067954 0.80608984E+01 0.78717634E+02 1.683890 1.629895 -0.992465 2.410711 0.998403 3.347207 9.128814 0.507517 1.235854 -0.720301 -0.037032 -0.013139 0.008108 0.040121 0.010455 -0.008670 0.000328 0.023622 0.011356 -0.018236 -0.000124 0.018360 1.698857 2.040638 0.337928 0.068225 1.544204 0.104186 1.511728 0.000000 9 H 5.353025 -2.180213 9.561196 0.117184 0.957042 0.67282302E+01 0.63737304E+02 1.643361 1.545457 -1.074495 2.375262 0.996600 3.526609 9.942098 0.485701 1.331204 -0.696658 -0.022109 -0.001573 0.033416 0.040099 0.007498 -0.005348 -0.000225 0.016413 0.013253 -0.013502 0.001262 0.012240 1.678741 1.548388 0.081867 -0.349642 1.351203 -0.040848 2.136631 -0.000000 10 H 7.646516 -1.827297 5.551128 0.113614 1.084007 0.82121677E+01 0.82389392E+02 1.833911 1.746052 -1.337571 2.245179 0.993198 3.887869 11.561422 0.438535 1.392156 -0.683718 0.025230 0.008023 -0.030176 0.040143 0.004722 -0.006847 0.001658 0.018819 0.012021 -0.013193 0.000119 0.013074 1.857799 1.787307 0.112130 -0.296100 1.590946 0.077352 2.195144 -0.000000 11 H 6.000567 -3.595066 15.587345 0.115786 1.026713 0.75060210E+01 0.72986554E+02 1.721546 1.633122 -0.999769 2.409620 0.997594 3.543273 10.079555 0.472731 1.332475 -0.697353 0.034873 -0.012383 -0.013182 0.039284 -0.007645 -0.004965 -0.002778 0.013235 -0.023634 -0.011955 -0.002622 0.014577 1.765678 2.207580 -0.160345 -0.324989 1.492278 -0.012354 1.597177 -0.000001 12 H 1.793128 -2.594783 17.113675 0.119149 1.061570 0.80006290E+01 0.77991977E+02 1.678264 1.624688 -0.945648 2.432874 0.998626 3.335652 9.092873 0.507847 1.237220 -0.720015 -0.036196 0.012925 0.007493 0.039158 -0.012319 -0.005326 -0.007350 0.010610 -0.028090 -0.018123 0.000022 0.018101 1.693112 2.033071 -0.109309 -0.324866 1.425395 -0.037722 1.620871 -0.000000 13 H 2.776384 -1.259655 15.519222 0.119529 0.952829 0.66918674E+01 0.63301344E+02 1.637845 1.540723 -1.067037 2.379124 0.996637 3.516435 9.903364 0.486751 1.330250 -0.696845 -0.022672 0.029782 -0.014414 0.040109 -0.008123 -0.003984 -0.006625 0.005626 -0.016836 -0.013416 0.001987 0.011429 1.672942 1.543439 -0.341638 0.103192 1.968041 -0.317588 1.507346 -0.000000 14 H 5.069875 -4.908934 17.218622 0.111625 1.092037 0.82872728E+01 0.83324719E+02 1.841651 1.752940 -1.341709 2.241756 0.993084 3.905407 11.622794 0.438117 1.390444 -0.683991 0.025319 -0.030566 0.008408 0.040572 -0.007806 -0.000473 -0.008043 0.008416 -0.021297 -0.013715 0.000510 0.013205 1.865720 1.794717 -0.315007 0.051470 1.986134 -0.302472 1.816309 -0.000000 15 H 3.423849 4.666570 13.731446 0.116096 1.024907 0.74884520E+01 0.72765341E+02 1.718746 1.630614 -0.988741 2.414240 0.997649 3.539223 10.061059 0.473404 1.331502 -0.697555 0.034949 -0.005358 0.016035 0.038824 -0.000089 0.010515 0.003503 0.014709 -0.019147 -0.012635 -0.003051 0.015686 1.762746 2.203326 -0.200756 0.300474 1.579354 -0.039136 1.505557 -0.000001 16 H 6.946410 5.488269 12.102010 0.116755 1.069319 0.80683899E+01 0.78794192E+02 1.683995 1.629513 -0.987130 2.412230 0.998417 3.347370 9.123819 0.508205 1.234128 -0.720689 -0.036845 0.000531 -0.014637 0.039650 0.003038 0.013622 0.007487 0.010906 -0.028882 -0.018244 -0.000901 0.019145 1.699174 2.042403 -0.228580 0.259327 1.609408 -0.066422 1.445711 -0.000000 17 H 0.199666 3.439868 11.742982 0.121416 0.945281 0.66307840E+01 0.62583682E+02 1.629924 1.534380 -1.060614 2.382924 0.996842 3.501434 9.852061 0.487391 1.331472 -0.696643 -0.022798 -0.027499 -0.017570 0.039807 0.000256 0.008277 0.006886 0.005597 -0.018787 -0.013225 0.001917 0.011308 1.664395 1.536367 0.256918 0.241661 1.886687 0.354275 1.570132 -0.000000 18 H 2.493157 6.736231 14.053651 0.114825 1.085436 0.82272170E+01 0.82580668E+02 1.835019 1.747173 -1.347102 2.240851 0.993044 3.893654 11.582598 0.438561 1.391395 -0.683791 0.024121 0.021889 0.021353 0.038948 0.004641 0.008254 0.006424 0.006854 -0.027282 -0.013788 -0.000988 0.014776 1.858877 1.788360 0.200367 0.245288 2.112397 0.223019 1.675873 -0.000000 19 H 0.847208 11.701504 10.907091 0.116285 1.019255 0.74345041E+01 0.72073333E+02 1.709110 1.622222 -0.977371 2.417994 0.997739 3.523068 9.986589 0.475974 1.327395 -0.698455 0.034910 -0.017204 0.004611 0.039191 -0.008277 0.003943 -0.001013 0.019935 -0.004362 -0.012243 -0.002457 0.014700 1.752513 2.188459 -0.356820 -0.023397 1.549711 0.051033 1.519371 -0.000001 20 H 4.369769 13.523486 10.803986 0.117266 1.067953 0.80608861E+01 0.78717440E+02 1.683885 1.629890 -0.992471 2.410708 0.998403 3.347204 9.128785 0.507519 1.235849 -0.720302 -0.037032 0.013139 -0.008107 0.040121 -0.010455 0.008670 0.000328 0.023622 0.011356 -0.018236 -0.000124 0.018360 1.698851 2.040632 -0.337927 -0.068225 1.544199 0.104185 1.511723 -0.000000 21 H 5.353025 12.810213 8.850504 0.117184 0.957036 0.67281861E+01 0.63736835E+02 1.643361 1.545457 -1.074478 2.375271 0.996600 3.526607 9.942115 0.485698 1.331212 -0.696656 -0.022109 0.001572 -0.033416 0.040099 -0.007497 0.005349 -0.000225 0.016412 0.013252 -0.013501 0.001262 0.012239 1.678742 1.548393 -0.081867 0.349645 1.351201 -0.040849 2.136630 -0.000000 22 H 7.646516 12.457297 12.860572 0.113615 1.084005 0.82121414E+01 0.82389063E+02 1.833907 1.746049 -1.337570 2.245181 0.993199 3.887862 11.561397 0.438536 1.392156 -0.683718 0.025230 -0.008023 0.030176 0.040143 -0.004722 0.006847 0.001658 0.018819 0.012021 -0.013193 0.000119 0.013074 1.857795 1.787304 -0.112130 0.296098 1.590943 0.077351 2.195139 -0.000000 23 H 6.000567 14.225066 2.824355 0.115787 1.026709 0.75059767E+01 0.72986002E+02 1.721541 1.633117 -0.999756 2.409627 0.997594 3.543257 10.079495 0.472732 1.332474 -0.697354 0.034873 0.012383 0.013182 0.039284 0.007645 0.004965 -0.002778 0.013235 -0.023634 -0.011956 -0.002621 0.014577 1.765673 2.207571 0.160345 0.324987 1.492275 -0.012354 1.597172 -0.000001 24 H 1.793128 13.224783 1.298025 0.119150 1.061566 0.80005869E+01 0.77991457E+02 1.678259 1.624683 -0.945643 2.432877 0.998627 3.335642 9.092837 0.507848 1.237220 -0.720015 -0.036196 -0.012925 -0.007494 0.039158 0.012319 0.005326 -0.007350 0.010610 -0.028091 -0.018123 0.000022 0.018101 1.693108 2.033065 0.109309 0.324865 1.425392 -0.037721 1.620867 -0.000000 25 H 2.776384 11.889655 2.892478 0.119528 0.952840 0.66919551E+01 0.63302357E+02 1.637853 1.540730 -1.067069 2.379107 0.996637 3.516456 9.903425 0.486752 1.330244 -0.696846 -0.022673 -0.029781 0.014412 0.040109 0.008124 0.003983 -0.006623 0.005625 -0.016836 -0.013415 0.001985 0.011430 1.672951 1.543446 0.341639 -0.103192 1.968052 -0.317590 1.507353 -0.000000 26 H 5.069875 15.538934 1.193078 0.111625 1.092034 0.82872423E+01 0.83324336E+02 1.841649 1.752937 -1.341708 2.241757 0.993085 3.905399 11.622765 0.438117 1.390445 -0.683991 0.025319 0.030566 -0.008408 0.040572 0.007806 0.000473 -0.008043 0.008416 -0.021297 -0.013715 0.000509 0.013205 1.865719 1.794714 0.315007 -0.051470 1.986134 -0.302472 1.816308 -0.000000 27 H 3.423849 5.963430 4.680254 0.116096 1.024911 0.74884925E+01 0.72765842E+02 1.718751 1.630618 -0.988751 2.414234 0.997649 3.539239 10.061116 0.473403 1.331501 -0.697555 0.034949 0.005357 -0.016035 0.038824 0.000089 -0.010515 0.003503 0.014710 -0.019146 -0.012634 -0.003051 0.015686 1.762750 2.203332 0.200757 -0.300475 1.579358 -0.039139 1.505560 -0.000001 28 H 6.946410 5.141731 6.309690 0.116754 1.069322 0.80684147E+01 0.78794493E+02 1.683997 1.629516 -0.987130 2.412229 0.998417 3.347376 9.123838 0.508204 1.234128 -0.720689 -0.036846 -0.000531 0.014636 0.039650 -0.003038 -0.013622 0.007487 0.010905 -0.028883 -0.018244 -0.000901 0.019145 1.699177 2.042406 0.228579 -0.259327 1.609409 -0.066423 1.445714 -0.000000 29 H 0.199666 7.190132 6.668718 0.121418 0.945262 0.66306196E+01 0.62581709E+02 1.629901 1.534360 -1.060570 2.382946 0.996843 3.501380 9.851859 0.487395 1.331471 -0.696644 -0.022797 0.027500 0.017569 0.039808 -0.000255 -0.008276 0.006886 0.005597 -0.018791 -0.013226 0.001918 0.011308 1.664372 1.536345 -0.256914 -0.241656 1.886658 0.354268 1.570113 -0.000000 30 H 2.493157 3.893769 4.358049 0.114824 1.085442 0.82272797E+01 0.82581441E+02 1.835024 1.747178 -1.347104 2.240849 0.993044 3.893669 11.582646 0.438561 1.391392 -0.683792 0.024121 -0.021889 -0.021353 0.038948 -0.004640 -0.008254 0.006424 0.006854 -0.027283 -0.013788 -0.000988 0.014776 1.858881 1.788366 -0.200367 -0.245288 2.112401 0.223018 1.675877 -0.000000 31 H 4.306151 9.558496 10.907091 0.116096 1.024907 0.74884617E+01 0.72765481E+02 1.718748 1.630617 -0.988750 2.414235 0.997649 3.539233 10.061101 0.473403 1.331504 -0.697554 -0.034949 0.016566 0.003378 0.038824 -0.009151 -0.005180 0.000791 0.019407 -0.005055 -0.012634 -0.003052 0.015686 1.762748 2.203329 -0.360597 0.023624 1.557903 -0.051524 1.527012 -0.000001 32 H 0.783590 7.736514 10.803986 0.116754 1.069319 0.80683887E+01 0.78794162E+02 1.683993 1.629512 -0.987121 2.412233 0.998418 3.347371 9.123815 0.508205 1.234126 -0.720689 0.036846 -0.012940 -0.006859 0.039650 -0.010278 -0.009442 -0.000149 0.024130 0.010793 -0.018244 -0.000901 0.019145 1.699173 2.042402 -0.338873 0.068292 1.544158 -0.104093 1.510959 -0.000000 33 H 7.530334 8.449787 8.850504 0.121419 0.945262 0.66306223E+01 0.62581754E+02 1.629903 1.534361 -1.060572 2.382946 0.996843 3.501382 9.851873 0.487394 1.331472 -0.696643 0.022797 -0.001465 -0.032601 0.039808 -0.007040 -0.004360 0.000586 0.016508 0.013943 -0.013226 0.001918 0.011308 1.664373 1.536346 -0.080824 -0.343322 1.342445 0.040066 2.114329 -0.000000 34 H 5.236843 8.802703 12.860572 0.114823 1.085444 0.82272984E+01 0.82581677E+02 1.835026 1.747180 -1.347105 2.240848 0.993044 3.893675 11.582668 0.438561 1.391392 -0.683792 -0.024121 0.007549 0.029633 0.038948 -0.004828 -0.008146 -0.001211 0.020078 0.012389 -0.013788 -0.000988 0.014776 1.858883 1.788368 -0.112243 -0.296167 1.591870 -0.077512 2.196412 -0.000000 35 H 6.882792 7.034934 2.824355 0.116286 1.019248 0.74344403E+01 0.72072547E+02 1.709102 1.622215 -0.977360 2.418000 0.997739 3.523051 9.986524 0.475976 1.327394 -0.698456 -0.034910 -0.012596 0.012594 0.039191 0.007553 -0.005196 0.002865 0.013218 -0.024514 -0.012244 -0.002456 0.014700 1.752505 2.188446 0.158148 -0.320711 1.482754 0.012379 1.586314 -0.000001 36 H 3.360231 8.035217 1.298025 0.117267 1.067954 0.80608949E+01 0.78717566E+02 1.683887 1.629893 -0.992474 2.410707 0.998403 3.347206 9.128800 0.507518 1.235851 -0.720301 0.037032 0.013591 -0.007325 0.040121 0.012736 -0.004719 0.007737 0.010789 -0.027142 -0.018236 -0.000124 0.018360 1.698853 2.040635 0.109879 -0.326766 1.429617 0.038030 1.626308 -0.000000 37 H 2.376975 9.370345 2.892478 0.117184 0.957035 0.67281725E+01 0.63736687E+02 1.643361 1.545457 -1.074473 2.375274 0.996600 3.526605 9.942115 0.485697 1.331215 -0.696656 0.022109 0.029725 0.015347 0.040099 0.008380 -0.003819 0.006311 0.005093 -0.020703 -0.013502 0.001263 0.012239 1.678741 1.548393 0.343732 0.103922 1.975648 0.319676 1.512182 -0.000000 38 H 0.083484 5.721066 1.193078 0.113616 1.083999 0.82120892E+01 0.82388410E+02 1.833902 1.746045 -1.337568 2.245182 0.993199 3.887848 11.561347 0.438536 1.392157 -0.683718 -0.025230 -0.030145 -0.008139 0.040144 0.008291 -0.000666 0.007506 0.008690 -0.018367 -0.013193 0.000119 0.013074 1.857790 1.787298 0.312492 0.050942 1.977097 0.300299 1.808974 -0.000000 39 H 1.729433 15.296570 4.680254 0.115786 1.026715 0.75060288E+01 0.72986613E+02 1.721545 1.633121 -0.999762 2.409623 0.997594 3.543266 10.079518 0.472732 1.332471 -0.697354 -0.034873 -0.005225 -0.017314 0.039284 0.000477 0.009103 -0.003641 0.014728 -0.019153 -0.011956 -0.002621 0.014577 1.765677 2.207578 0.201274 0.301358 1.581650 0.039246 1.507804 -0.000001 40 H 5.936872 16.118269 6.309690 0.119151 1.061560 0.80005248E+01 0.77990690E+02 1.678252 1.624677 -0.945642 2.432879 0.998627 3.335628 9.092785 0.507850 1.237219 -0.720016 0.036196 0.000027 0.014941 0.039159 -0.001547 0.013331 -0.007460 0.010800 -0.027521 -0.018123 0.000022 0.018101 1.693100 2.033054 0.226685 0.257095 1.604659 0.065782 1.441588 -0.000000 41 H 4.953616 14.069868 6.668718 0.119529 0.952839 0.66919440E+01 0.63302225E+02 1.637852 1.540729 -1.067098 2.379095 0.996636 3.516452 9.903411 0.486752 1.330244 -0.696846 0.022673 -0.027372 0.018586 0.040109 -0.000612 0.009027 -0.005739 0.004093 -0.021431 -0.013415 0.001985 0.011429 1.672950 1.543443 -0.260185 0.244272 1.897569 -0.358284 1.577838 -0.000000 42 H 2.660125 17.366231 4.358049 0.111625 1.092036 0.82872629E+01 0.83324583E+02 1.841650 1.752938 -1.341709 2.241756 0.993084 3.905403 11.622774 0.438118 1.390443 -0.683992 -0.025319 0.022565 -0.022267 0.040571 -0.003493 0.006997 -0.006811 0.006281 -0.027702 -0.013715 0.000510 0.013205 1.865719 1.794715 -0.202078 0.247069 2.120714 -0.224773 1.681729 -0.000000 43 H 4.306151 1.071504 7.504609 0.116096 1.024914 0.74885206E+01 0.72766208E+02 1.718756 1.630623 -0.988761 2.414230 0.997649 3.539246 10.061154 0.473402 1.331504 -0.697554 -0.034950 -0.016566 -0.003379 0.038824 0.009151 0.005181 0.000792 0.019407 -0.005058 -0.012634 -0.003053 0.015687 1.762756 2.203339 0.360598 -0.023619 1.557908 -0.051522 1.527020 -0.000001 44 H 0.783590 2.893486 7.607714 0.116754 1.069319 0.80683907E+01 0.78794214E+02 1.683996 1.629514 -0.987122 2.412233 0.998418 3.347372 9.123830 0.508204 1.234130 -0.720688 0.036846 0.012940 0.006858 0.039650 0.010278 0.009442 -0.000149 0.024131 0.010793 -0.018244 -0.000901 0.019145 1.699175 2.042405 0.338874 -0.068293 1.544159 -0.104094 1.510962 0.000000 45 H 7.530334 2.180213 9.561196 0.121416 0.945278 0.66307593E+01 0.62583374E+02 1.629919 1.534376 -1.060606 2.382927 0.996843 3.501425 9.852022 0.487393 1.331470 -0.696643 0.022799 0.001465 0.032599 0.039807 0.007040 0.004360 0.000587 0.016507 0.013941 -0.013225 0.001917 0.011309 1.664390 1.536359 0.080825 0.343326 1.342455 0.040065 2.114356 -0.000000 46 H 5.236843 1.827297 5.551128 0.114824 1.085439 0.82272431E+01 0.82580994E+02 1.835022 1.747176 -1.347102 2.240850 0.993044 3.893662 11.582625 0.438561 1.391394 -0.683791 -0.024121 -0.007548 -0.029633 0.038948 0.004828 0.008146 -0.001211 0.020077 0.012389 -0.013788 -0.000988 0.014776 1.858880 1.788363 0.112242 0.296168 1.591866 -0.077511 2.196410 -0.000000 47 H 6.882792 3.595066 15.587345 0.116285 1.019254 0.74344934E+01 0.72073193E+02 1.709109 1.622221 -0.977364 2.417997 0.997739 3.523064 9.986571 0.475975 1.327394 -0.698456 -0.034910 0.012596 -0.012593 0.039191 -0.007553 0.005196 0.002864 0.013218 -0.024516 -0.012243 -0.002458 0.014700 1.752511 2.188454 -0.158149 0.320712 1.482758 0.012379 1.586322 -0.000001 48 H 3.360231 2.594783 17.113675 0.117267 1.067956 0.80609185E+01 0.78717895E+02 1.683894 1.629898 -0.992470 2.410710 0.998403 3.347210 9.128832 0.507516 1.235856 -0.720300 0.037032 -0.013591 0.007325 0.040121 -0.012736 0.004719 0.007737 0.010789 -0.027142 -0.018236 -0.000124 0.018360 1.698861 2.040644 -0.109879 0.326769 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-0.445844 3.919690 0.000002 207 F 5.473072 17.528870 2.868543 -0.224698 16.977575 0.23649508E+03 0.45670827E+04 5.127350 4.655445 0.772744 2.479307 0.997931 19.362496 43.622941 0.922906 0.343662 -1.167358 -0.007714 0.000356 -0.002999 0.008284 0.028918 0.056541 0.048677 0.002489 0.103023 -0.053239 -0.045234 0.098473 5.591024 4.548209 1.083492 1.380945 5.117545 2.316559 7.107317 0.000000 208 F 1.939998 1.692296 5.556651 -0.181777 14.748122 0.20754148E+03 0.38677860E+04 4.535297 4.301019 1.141554 2.631208 0.999397 18.433646 40.406794 0.983285 0.334248 -1.178962 -0.011416 0.004541 -0.009313 0.015417 -0.006057 0.062138 -0.008263 0.077364 0.039622 -0.046847 -0.039403 0.086251 4.617261 5.692880 -0.631303 1.248628 4.031314 -0.487127 4.127590 -0.000002 209 F 1.527216 1.943164 3.498223 -0.201870 13.525146 0.18588218E+03 0.33933591E+04 4.345935 4.101433 0.768432 2.483135 0.998558 18.940647 42.029953 0.988665 0.339363 -1.166405 0.000550 0.001866 -0.005156 0.005511 0.014504 -0.051727 -0.007881 0.014503 0.211573 -0.057642 -0.036287 0.093929 4.456854 3.895881 0.153108 -1.213315 3.943379 -0.482972 5.531303 0.000002 210 F 0.319790 0.618666 4.665525 -0.222648 16.938747 0.23582634E+03 0.45508311E+04 5.119181 4.648718 0.772849 2.480057 0.997906 19.341905 43.557013 0.923639 0.343641 -1.167405 -0.005063 -0.000831 -0.001035 0.005234 0.066057 0.003876 -0.001037 -0.079137 -0.144937 -0.055077 -0.046087 0.101164 5.581425 4.541788 1.734129 -0.247367 8.598464 -0.296173 3.604024 0.000000 211 F 4.516639 4.971651 17.098946 -0.178258 14.670648 0.20616236E+03 0.38354473E+04 4.517294 4.285215 1.142213 2.632334 0.999356 18.390869 40.270007 0.985672 0.334016 -1.179240 -0.014299 0.007588 0.008839 0.018444 -0.052720 -0.036235 0.030225 0.039824 -0.077296 -0.048306 -0.040269 0.088575 4.598251 5.667653 -0.760704 -1.164255 3.667715 0.283451 4.459384 -0.000002 212 F 4.103857 6.628868 18.345418 -0.198818 13.454513 0.18465427E+03 0.33651051E+04 4.328440 4.086008 0.761059 2.481582 0.998521 18.900617 41.894341 0.991280 0.339055 -1.166759 -0.001653 0.001769 0.002370 0.003388 0.041503 0.039530 0.054243 -0.060355 -0.018683 -0.057527 -0.039685 0.097212 4.438242 3.881260 0.968766 0.734986 4.696344 0.923012 4.737122 0.000002 213 F 2.896431 6.280204 16.614718 -0.221610 16.887456 0.23491488E+03 0.45286153E+04 5.107130 4.638429 0.778596 2.483190 0.997907 19.314409 43.465348 0.925100 0.343449 -1.167630 -0.005483 0.001849 0.001593 0.006001 -0.036218 0.055568 -0.048308 0.007553 0.114547 -0.055594 -0.046519 0.102113 5.567632 4.529885 -0.650542 1.618923 4.586479 -2.009121 7.586533 0.000000 214 F 7.093280 -6.663947 14.167803 -0.181677 14.734922 0.20730121E+03 0.38620493E+04 4.531789 4.297822 1.135957 2.629832 0.999383 18.425190 40.376885 0.983929 0.334138 -1.179101 -0.012204 -0.009770 0.000040 0.015633 0.056411 -0.025562 -0.021707 0.027058 -0.117348 -0.048199 -0.038311 0.086510 4.613631 5.688699 1.395447 -0.077632 4.521217 0.201624 3.630977 -0.000002 215 F 6.680498 -8.572032 14.979759 -0.201008 13.513514 0.18567441E+03 0.33885867E+04 4.343343 4.099015 0.754887 2.479275 0.998564 18.930591 42.000277 0.989012 0.339342 -1.166434 0.000353 -0.004373 0.000720 0.004446 -0.053192 0.014788 -0.044977 -0.078488 -0.065124 -0.057774 -0.037905 0.095679 4.454216 3.894002 -1.126963 0.473802 5.548958 -0.445844 3.919687 0.000002 216 F 5.473072 -6.898870 15.543157 -0.224697 16.977528 0.23649436E+03 0.45670651E+04 5.127339 4.655438 0.772745 2.479308 0.997931 19.362473 43.622866 0.922907 0.343662 -1.167358 -0.007714 -0.000355 0.002999 0.008284 -0.028918 -0.056541 0.048677 0.002489 0.103023 -0.053239 -0.045234 0.098473 5.591007 4.548200 -1.083488 -1.380942 5.117528 2.316548 7.107293 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000017 The total net atomic charge of the unit cell is 0.000005 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= 59974 The rms potential error without charges in kcal/mol is= 8.45687 The rms potential error with partial charges in kcal/mol is= 1.62783 The RRMSE value at monopole order= 0.19249 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.65739 The RRMSE value at monopole order with cloud penetration is= 0.19598 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.02553 The RRMSE value at dipole order= 0.12127 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.99583 The RRMSE value at dipole order with cloud penetration= 0.11775 ****************************************************** 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.