120 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.095700 0.000000 0.000000 }, { -3.522385 12.472769 0.000000 }, { 0.000000 0.000000 14.351800 }] Cd 8.961671 0.754228 13.401280 1.007992 Cd 4.420687 5.482156 6.225380 1.007992 Cd -2.388356 11.718541 0.950520 1.007992 Cd 2.152628 6.990613 8.126420 1.007992 H 5.763059 3.037119 9.875474 0.115159 H 1.835571 3.084516 10.666258 0.109809 H 4.317838 0.915501 12.941018 0.109211 H 7.619298 3.199265 2.699574 0.115159 H 1.451086 3.151869 3.490358 0.109809 H -1.031180 5.320883 5.765118 0.109211 H 0.810256 9.435650 4.476326 0.115159 H 4.737744 9.388253 3.685542 0.109809 H 2.255477 11.557268 1.410782 0.109211 H -1.045983 9.273504 11.652226 0.115159 H 5.122229 9.320900 10.861442 0.109809 H 7.604495 7.151886 8.586682 0.109211 H -0.016878 3.663252 8.550802 0.306784 H -0.374477 5.068933 8.513488 0.292274 H -1.283864 5.050224 10.572971 0.158884 H 0.271048 4.849413 10.558619 0.160539 H -0.677886 3.615856 10.748063 0.169703 H 7.888415 3.047097 8.780431 0.162279 H 8.182470 3.746820 7.408399 0.155012 H 7.513037 4.555055 8.573765 0.165715 H 3.303535 2.573132 1.374902 0.306784 H 3.661135 1.167451 1.337588 0.292274 H 4.570522 1.186160 3.397071 0.158884 H 3.015610 1.386972 3.382719 0.160539 H 3.964543 2.620529 3.572163 0.169703 H 5.493943 3.189287 1.604531 0.162279 H 5.199888 2.489565 0.232499 0.155012 H 5.869320 1.681329 1.397865 0.165715 H 6.590193 8.809517 5.800998 0.306784 H 6.947792 7.403836 5.838312 0.292274 H 7.857179 7.422545 3.778829 0.158884 H 6.302267 7.623356 3.793181 0.160539 H 7.251201 8.856913 3.603737 0.169703 H -1.315100 9.425672 5.571369 0.162279 H -1.609155 8.725949 6.943401 0.155012 H -0.939722 7.917714 5.778035 0.165715 H 3.269780 9.899637 12.976898 0.306784 H 2.912180 11.305318 13.014212 0.292274 H 2.002793 11.286609 10.954729 0.158884 H 3.557705 11.085797 10.969081 0.160539 H 2.608772 9.852240 10.779637 0.169703 H 1.079372 9.283482 12.747269 0.162279 H 1.373427 9.983204 14.119301 0.155012 H 0.703995 10.791440 12.953935 0.165715 C 6.666581 1.571569 11.911994 0.575890 C 3.555869 4.207065 8.981356 0.600697 C 1.729487 1.408176 12.742963 0.593321 C 5.262039 1.937021 11.488616 -0.029661 C 5.044564 2.771449 10.402185 -0.132461 C 3.762552 3.214233 10.092186 -0.004119 C 2.693486 2.781427 10.862877 -0.135075 C 2.883870 1.907086 11.919744 -0.017449 C 4.179286 1.495485 12.227877 -0.164256 C 6.715777 4.664816 4.736094 0.575890 C -0.269211 2.029320 1.805456 0.600698 C 1.557171 4.828209 5.567063 0.593321 C 8.120318 4.299363 4.312716 -0.029661 C 8.337793 3.464935 3.226285 -0.132461 C -0.475895 3.022152 2.916286 -0.004119 C 0.593171 3.454957 3.686977 -0.135075 C 0.402788 4.329298 4.743844 -0.017449 C -0.892629 4.740899 5.051977 -0.164256 C -0.093266 10.901200 2.439806 0.575890 C 3.017446 8.265704 5.370444 0.600697 C 4.843828 11.064593 1.608837 0.593321 C 1.311276 10.535748 2.863184 -0.029661 C 1.528751 9.701320 3.949615 -0.132461 C 2.810763 9.258536 4.259614 -0.004119 C 3.879829 9.691342 3.488923 -0.135075 C 3.689445 10.565683 2.432056 -0.017449 C 2.394029 10.977284 2.123923 -0.164256 C -0.142462 7.807953 9.615706 0.575890 C 6.842526 10.443449 12.546344 0.600697 C 5.016144 7.644560 8.784737 0.593321 C -1.547003 8.173406 10.039084 -0.029661 C -1.764478 9.007834 11.125515 -0.132461 C 7.049210 9.450617 11.435514 -0.004119 C 5.980144 9.017812 10.664823 -0.135074 C 6.170527 8.143471 9.607956 -0.017449 C 7.465944 7.731870 9.299823 -0.164256 C -0.571783 4.462757 10.308898 -0.301212 C 8.150979 3.869053 8.359923 -0.291482 C 3.858440 1.773628 3.132998 -0.301212 C 5.231378 2.367332 1.184023 -0.291482 C 7.145098 8.010012 4.042902 -0.301212 C -1.577664 8.603716 5.991876 -0.291482 C 2.714875 10.699141 11.218802 -0.301212 C 1.341937 10.105437 13.167776 -0.291482 O 6.785981 0.855632 12.937861 -0.592032 O 7.624267 1.976934 11.291996 -0.573691 O 4.351155 4.147196 8.012897 -0.566258 O 2.613265 5.024530 9.137073 -0.591865 O 0.566998 1.720868 12.368812 -0.566753 O 2.009173 0.710948 13.733094 -0.598595 O 6.596376 5.380753 5.761961 -0.592032 O 5.758091 4.259451 4.116096 -0.573691 O 9.031203 2.089189 0.836997 -0.566258 O 0.673392 1.211854 1.961173 -0.591865 O 2.719659 4.515517 5.192912 -0.566753 O 1.277485 5.525437 6.557194 -0.598595 O -0.212666 11.617137 1.413939 -0.592032 O -1.050952 10.495835 3.059804 -0.573691 O 2.222160 8.325573 6.338903 -0.566258 O 3.960050 7.448239 5.214727 -0.591865 O 6.006317 10.751901 1.982988 -0.566753 O 4.564142 11.761821 0.618706 -0.598595 O -0.023061 7.092016 8.589839 -0.592032 O 0.815224 8.213318 10.235704 -0.573691 O -2.457888 10.383580 13.514803 -0.566258 O 5.899923 11.260915 12.390627 -0.591865 O 3.853656 7.957252 9.158888 -0.566753 O 5.295830 6.947332 7.794606 -0.598595 N -0.611733 4.268182 8.849320 -0.118362 N 3.898390 1.968203 1.673420 -0.118362 N 7.185048 8.204587 5.502480 -0.118362 N 2.674925 10.504566 12.678380 -0.118362 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 Cd 8.961671 0.754228 13.401280 1.007992 176.438324 0.43625915E+04 0.16587999E+06 23.751208 20.422349 0.583981 1.916033 0.998257 76.253987 203.920233 0.449323 0.358507 -1.215795 -0.070774 0.027626 -0.030237 0.081771 0.016648 -0.063694 0.032876 -0.067813 -0.007772 -0.091963 0.030927 0.061037 27.515357 32.400507 0.835987 0.647830 23.814806 1.565113 26.330756 0.000001 2 Cd 4.420687 5.482156 6.225380 1.007992 176.438341 0.43625910E+04 0.16587997E+06 23.751210 20.422347 0.583981 1.916033 0.998257 76.253987 203.920234 0.449323 0.358507 -1.215795 0.070774 -0.027626 -0.030237 0.081771 0.016648 0.063694 -0.032876 -0.067813 -0.007772 -0.091963 0.030927 0.061037 27.515361 32.400518 0.835985 -0.647841 23.814798 -1.565114 26.330765 0.000001 3 Cd -2.388356 11.718541 0.950520 1.007992 176.438329 0.43625916E+04 0.16587999E+06 23.751209 20.422349 0.583981 1.916033 0.998257 76.253988 203.920239 0.449323 0.358507 -1.215795 0.070774 -0.027626 0.030237 0.081771 0.016648 -0.063694 0.032876 -0.067813 -0.007772 -0.091963 0.030926 0.061037 27.515358 32.400509 0.835987 0.647830 23.814807 1.565113 26.330757 0.000001 4 Cd 2.152628 6.990613 8.126420 1.007992 176.438347 0.43625912E+04 0.16587998E+06 23.751210 20.422348 0.583981 1.916033 0.998257 76.253989 203.920241 0.449323 0.358507 -1.215795 -0.070774 0.027626 0.030237 0.081771 0.016648 0.063694 -0.032876 -0.067813 -0.007772 -0.091963 0.030927 0.061037 27.515361 32.400519 0.835985 -0.647841 23.814798 -1.565114 26.330766 0.000001 5 H 5.763059 3.037119 9.875474 0.115159 1.078026 0.77427177E+01 0.75557642E+02 1.731522 1.619730 -1.360378 2.230560 0.994190 3.677046 10.336416 0.493967 1.270641 -0.708649 0.023949 0.008279 -0.020988 0.032902 0.002071 -0.008519 -0.003144 -0.000797 0.000631 -0.008729 -0.001093 0.009822 1.783900 2.081570 0.213105 -0.393430 1.510473 -0.329731 1.759659 -0.000001 6 H 1.835571 3.084516 10.666258 0.109809 1.078643 0.76850694E+01 0.74770488E+02 1.722316 1.605150 -1.333109 2.238587 0.994180 3.693075 10.327696 0.500736 1.257229 -0.711335 -0.032004 0.010807 -0.005328 0.034197 -0.003725 0.006903 -0.000190 0.015142 0.005293 -0.009541 -0.002507 0.012048 1.779647 2.286038 -0.342010 0.201106 1.550167 -0.259888 1.502737 -0.000002 7 H 4.317838 0.915501 12.941018 0.109211 1.028634 0.74691909E+01 0.73183364E+02 1.761949 1.654880 -1.365551 2.221372 0.993831 3.931202 11.554669 0.454650 1.374961 -0.685812 0.003295 -0.023467 0.026775 0.035756 -0.001938 0.002202 -0.011068 -0.006965 0.016978 -0.008204 -0.006704 0.014908 1.828621 1.641838 -0.111642 0.072029 1.818270 -0.418418 2.025754 -0.000000 8 H 7.619298 3.199265 2.699574 0.115159 1.078026 0.77427152E+01 0.75557611E+02 1.731522 1.619730 -1.360378 2.230560 0.994190 3.677045 10.336412 0.493967 1.270641 -0.708649 -0.023949 -0.008279 -0.020988 0.032902 0.002071 0.008519 0.003144 -0.000797 0.000632 -0.008729 -0.001093 0.009822 1.783900 2.081570 0.213105 0.393431 1.510473 0.329731 1.759658 -0.000001 9 H 1.451086 3.151869 3.490358 0.109809 1.078642 0.76850635E+01 0.74770419E+02 1.722316 1.605149 -1.333109 2.238587 0.994180 3.693074 10.327694 0.500736 1.257230 -0.711335 0.032004 -0.010807 -0.005328 0.034197 -0.003725 -0.006903 0.000190 0.015142 0.005293 -0.009541 -0.002507 0.012048 1.779647 2.286038 -0.342009 -0.201106 1.550166 0.259888 1.502737 -0.000002 10 H -1.031180 5.320883 5.765118 0.109211 1.028633 0.74691879E+01 0.73183332E+02 1.761949 1.654880 -1.365551 2.221372 0.993831 3.931202 11.554671 0.454649 1.374962 -0.685812 -0.003294 0.023467 0.026775 0.035756 -0.001938 -0.002202 0.011068 -0.006965 0.016978 -0.008204 -0.006704 0.014908 1.828620 1.641838 -0.111641 -0.072028 1.818269 0.418418 2.025754 -0.000000 11 H 0.810256 9.435650 4.476326 0.115159 1.078026 0.77427170E+01 0.75557637E+02 1.731522 1.619730 -1.360378 2.230560 0.994190 3.677046 10.336417 0.493967 1.270642 -0.708648 -0.023949 -0.008279 0.020988 0.032902 0.002071 -0.008519 -0.003144 -0.000796 0.000631 -0.008729 -0.001093 0.009822 1.783901 2.081570 0.213105 -0.393430 1.510473 -0.329731 1.759659 -0.000001 12 H 4.737744 9.388253 3.685542 0.109809 1.078643 0.76850681E+01 0.74770475E+02 1.722316 1.605150 -1.333109 2.238587 0.994180 3.693075 10.327698 0.500736 1.257230 -0.711335 0.032004 -0.010807 0.005328 0.034197 -0.003725 0.006903 -0.000190 0.015142 0.005293 -0.009541 -0.002507 0.012048 1.779648 2.286038 -0.342010 0.201106 1.550167 -0.259888 1.502737 -0.000002 13 H 2.255477 11.557268 1.410782 0.109211 1.028634 0.74691900E+01 0.73183355E+02 1.761949 1.654880 -1.365551 2.221372 0.993831 3.931202 11.554670 0.454649 1.374962 -0.685812 -0.003294 0.023467 -0.026775 0.035756 -0.001938 0.002202 -0.011068 -0.006965 0.016978 -0.008204 -0.006704 0.014908 1.828621 1.641838 -0.111642 0.072029 1.818270 -0.418418 2.025754 -0.000000 14 H -1.045983 9.273504 11.652226 0.115159 1.078026 0.77427197E+01 0.75557660E+02 1.731522 1.619730 -1.360378 2.230560 0.994190 3.677046 10.336413 0.493968 1.270641 -0.708649 0.023949 0.008279 0.020988 0.032902 0.002071 0.008519 0.003144 -0.000797 0.000631 -0.008729 -0.001093 0.009822 1.783900 2.081570 0.213105 0.393431 1.510473 0.329731 1.759658 -0.000001 15 H 5.122229 9.320900 10.861442 0.109809 1.078643 0.76850674E+01 0.74770464E+02 1.722316 1.605150 -1.333109 2.238587 0.994180 3.693075 10.327696 0.500736 1.257230 -0.711335 -0.032004 0.010807 0.005328 0.034197 -0.003725 -0.006903 0.000190 0.015142 0.005293 -0.009541 -0.002507 0.012048 1.779647 2.286038 -0.342009 -0.201106 1.550166 0.259888 1.502737 -0.000002 16 H 7.604495 7.151886 8.586682 0.109211 1.028633 0.74691869E+01 0.73183322E+02 1.761949 1.654880 -1.365551 2.221372 0.993831 3.931202 11.554672 0.454649 1.374962 -0.685812 0.003295 -0.023467 -0.026775 0.035756 -0.001938 -0.002202 0.011068 -0.006965 0.016978 -0.008204 -0.006704 0.014908 1.828620 1.641838 -0.111641 -0.072028 1.818269 0.418418 2.025754 -0.000000 17 H -0.016878 3.663252 8.550802 0.306784 0.573355 0.37074147E+01 0.29989103E+02 1.164494 1.149403 -0.942123 2.582114 0.999524 2.226780 5.633535 0.566643 1.336302 -0.702260 0.023346 -0.033868 -0.013426 0.043271 -0.011765 -0.004535 0.008036 -0.010110 -0.013998 -0.010622 -0.008136 0.018758 1.166219 1.254835 -0.215777 -0.079101 1.183818 0.077150 1.060004 -0.000002 18 H -0.374477 5.068933 8.513488 0.292274 0.536175 0.34040435E+01 0.27883989E+02 1.239068 1.195493 -1.163853 2.423881 0.998849 2.862741 8.142465 0.474915 1.574456 -0.651560 0.004868 0.022725 -0.007836 0.024527 0.001143 0.001855 -0.004687 0.009576 0.008486 -0.008464 0.002854 0.005611 1.265143 1.086605 0.148395 -0.061523 1.542867 -0.190197 1.165955 -0.000000 19 H -1.283864 5.050224 10.572971 0.158884 0.970804 0.71667899E+01 0.67727529E+02 1.575188 1.530234 -0.719765 2.560063 0.999941 3.052909 8.099839 0.528985 1.225243 -0.724325 -0.014967 0.011430 0.014049 0.023495 -0.008772 -0.001121 0.005232 0.009061 0.039322 -0.016940 0.002168 0.014773 1.584595 1.732463 -0.377769 -0.134068 1.675391 0.095009 1.345932 -0.000002 20 H 0.271048 4.849413 10.558619 0.160539 1.032732 0.75860297E+01 0.73058106E+02 1.669221 1.594941 -0.861723 2.493668 0.999176 3.177390 8.641837 0.505762 1.257494 -0.716261 0.020459 0.009875 0.014171 0.026775 0.008001 0.004890 0.005506 0.008737 0.035475 -0.015234 -0.000638 0.015872 1.694522 2.157081 0.251002 0.220228 1.527067 0.033850 1.399419 -0.000002 21 H -0.677886 3.615856 10.748063 0.169703 0.876012 0.59337260E+01 0.54083686E+02 1.519259 1.424484 -0.973241 2.445180 0.998656 3.163423 8.545548 0.524021 1.282387 -0.708250 -0.003299 -0.022009 0.015242 0.026974 0.001566 -0.001749 0.004397 -0.023108 0.035769 -0.017765 0.003567 0.014198 1.572065 1.319937 0.096596 -0.027278 1.919040 -0.476609 1.477218 -0.000002 22 H 7.888415 3.047097 8.780431 0.162279 0.949122 0.66197312E+01 0.60918377E+02 1.506742 1.432195 -0.751592 2.541432 0.999984 2.961555 7.585875 0.572800 1.161970 -0.738927 -0.010175 -0.019478 0.008413 0.023531 0.004419 0.008481 -0.002396 0.005063 -0.032741 -0.014994 0.002564 0.012430 1.542148 1.363844 0.270908 -0.155834 1.800380 -0.381130 1.462219 -0.000002 23 H 8.182470 3.746820 7.408399 0.155012 0.960245 0.67372538E+01 0.62707986E+02 1.554789 1.472555 -0.857049 2.485917 0.999527 3.104548 8.181244 0.545224 1.206956 -0.726869 -0.006145 -0.002957 -0.022087 0.023116 0.006116 0.003921 0.005808 0.015547 0.010902 -0.012886 0.000758 0.012128 1.594222 1.263621 0.015711 -0.021947 1.225337 0.033158 2.293709 -0.000001 24 H 7.513037 4.555055 8.573765 0.165715 0.842337 0.60851649E+01 0.56223073E+02 1.528209 1.484433 -0.838232 2.513011 0.999212 3.214341 8.953069 0.488185 1.357938 -0.693113 -0.020146 0.015409 0.001533 0.025409 -0.004157 0.001237 0.006735 0.006432 -0.032553 -0.014047 0.003170 0.010877 1.542903 1.677363 -0.338100 -0.087631 1.648456 0.068604 1.302891 -0.000001 25 H 3.303535 2.573132 1.374902 0.306784 0.573355 0.37074151E+01 0.29989102E+02 1.164493 1.149402 -0.942123 2.582114 0.999524 2.226781 5.633534 0.566644 1.336299 -0.702260 -0.023346 0.033868 -0.013426 0.043271 -0.011765 0.004535 -0.008036 -0.010110 -0.013998 -0.010622 -0.008136 0.018758 1.166218 1.254834 -0.215777 0.079102 1.183817 -0.077150 1.060003 -0.000002 26 H 3.661135 1.167451 1.337588 0.292274 0.536175 0.34040452E+01 0.27884006E+02 1.239068 1.195494 -1.163853 2.423881 0.998849 2.862741 8.142465 0.474915 1.574456 -0.651560 -0.004868 -0.022725 -0.007836 0.024527 0.001143 -0.001855 0.004687 0.009576 0.008486 -0.008464 0.002854 0.005611 1.265143 1.086605 0.148395 0.061523 1.542868 0.190197 1.165955 0.000000 27 H 4.570522 1.186160 3.397071 0.158884 0.970805 0.71668021E+01 0.67727679E+02 1.575190 1.530236 -0.719765 2.560063 0.999941 3.052910 8.099846 0.528984 1.225244 -0.724325 0.014967 -0.011430 0.014049 0.023495 -0.008772 0.001121 -0.005232 0.009061 0.039321 -0.016940 0.002168 0.014773 1.584597 1.732466 -0.377770 0.134069 1.675393 -0.095009 1.345934 -0.000002 28 H 3.015610 1.386972 3.382719 0.160539 1.032732 0.75860296E+01 0.73058121E+02 1.669222 1.594942 -0.861723 2.493668 0.999176 3.177391 8.641847 0.505761 1.257496 -0.716261 -0.020459 -0.009875 0.014171 0.026775 0.008001 -0.004890 -0.005506 0.008737 0.035475 -0.015234 -0.000638 0.015872 1.694524 2.157083 0.251002 -0.220228 1.527068 -0.033850 1.399420 -0.000002 29 H 3.964543 2.620529 3.572163 0.169703 0.876012 0.59337248E+01 0.54083676E+02 1.519259 1.424484 -0.973240 2.445181 0.998656 3.163423 8.545550 0.524020 1.282387 -0.708250 0.003299 0.022009 0.015242 0.026974 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8.953066 0.488184 1.357938 -0.693113 0.020146 -0.015409 0.001533 0.025409 -0.004157 -0.001237 -0.006735 0.006432 -0.032553 -0.014047 0.003170 0.010877 1.542903 1.677362 -0.338100 0.087631 1.648456 -0.068604 1.302891 -0.000001 33 H 6.590193 8.809517 5.800998 0.306784 0.573355 0.37074146E+01 0.29989101E+02 1.164494 1.149402 -0.942123 2.582114 0.999524 2.226780 5.633534 0.566643 1.336301 -0.702260 -0.023346 0.033868 0.013426 0.043271 -0.011765 -0.004535 0.008036 -0.010110 -0.013998 -0.010622 -0.008136 0.018758 1.166219 1.254835 -0.215777 -0.079101 1.183818 0.077150 1.060003 -0.000002 34 H 6.947792 7.403836 5.838312 0.292274 0.536175 0.34040435E+01 0.27883990E+02 1.239068 1.195493 -1.163853 2.423881 0.998849 2.862741 8.142465 0.474915 1.574456 -0.651560 -0.004868 -0.022725 0.007836 0.024527 0.001143 0.001855 -0.004687 0.009576 0.008486 -0.008464 0.002854 0.005611 1.265143 1.086605 0.148395 -0.061523 1.542867 -0.190197 1.165955 0.000000 35 H 7.857179 7.422545 3.778829 0.158884 0.970804 0.71667901E+01 0.67727534E+02 1.575188 1.530234 -0.719765 2.560063 0.999941 3.052909 8.099840 0.528985 1.225243 -0.724325 0.014967 -0.011430 -0.014049 0.023495 -0.008772 -0.001121 0.005232 0.009061 0.039322 -0.016940 0.002168 0.014773 1.584596 1.732463 -0.377769 -0.134068 1.675391 0.095009 1.345932 -0.000002 36 H 6.302267 7.623356 3.793181 0.160539 1.032732 0.75860311E+01 0.73058129E+02 1.669222 1.594941 -0.861723 2.493668 0.999176 3.177390 8.641840 0.505762 1.257495 -0.716261 -0.020459 -0.009875 -0.014171 0.026775 0.008001 0.004890 0.005506 0.008737 0.035475 -0.015234 -0.000638 0.015872 1.694523 2.157082 0.251002 0.220228 1.527067 0.033850 1.399420 -0.000003 37 H 7.251201 8.856913 3.603737 0.169703 0.876011 0.59337214E+01 0.54083640E+02 1.519259 1.424484 -0.973240 2.445181 0.998656 3.163422 8.545548 0.524020 1.282388 -0.708250 0.003299 0.022009 -0.015242 0.026974 0.001566 -0.001749 0.004397 -0.023108 0.035769 -0.017765 0.003567 0.014198 1.572065 1.319937 0.096596 -0.027278 1.919041 -0.476609 1.477218 -0.000002 38 H -1.315100 9.425672 5.571369 0.162279 0.949121 0.66197293E+01 0.60918358E+02 1.506742 1.432195 -0.751592 2.541432 0.999984 2.961555 7.585876 0.572800 1.161971 -0.738927 0.010175 0.019478 -0.008413 0.023531 0.004419 0.008481 -0.002396 0.005063 -0.032741 -0.014994 0.002564 0.012430 1.542148 1.363844 0.270908 -0.155834 1.800380 -0.381129 1.462219 -0.000002 39 H -1.609155 8.725949 6.943401 0.155012 0.960245 0.67372589E+01 0.62708045E+02 1.554790 1.472556 -0.857049 2.485917 0.999527 3.104548 8.181245 0.545223 1.206957 -0.726869 0.006145 0.002957 0.022087 0.023116 0.006116 0.003921 0.005808 0.015547 0.010902 -0.012886 0.000758 0.012128 1.594223 1.263622 0.015711 -0.021947 1.225338 0.033158 2.293710 -0.000001 40 H -0.939722 7.917714 5.778035 0.165715 0.842337 0.60851638E+01 0.56223061E+02 1.528209 1.484432 -0.838232 2.513011 0.999212 3.214341 8.953069 0.488185 1.357938 -0.693113 0.020146 -0.015409 -0.001533 0.025409 -0.004157 0.001237 0.006735 0.006432 -0.032553 -0.014047 0.003170 0.010877 1.542903 1.677363 -0.338100 -0.087630 1.648456 0.068603 1.302891 -0.000001 41 H 3.269780 9.899637 12.976898 0.306784 0.573355 0.37074152E+01 0.29989105E+02 1.164494 1.149402 -0.942123 2.582114 0.999524 2.226781 5.633535 0.566643 1.336300 -0.702260 0.023346 -0.033868 0.013426 0.043271 -0.011765 0.004535 -0.008036 -0.010110 -0.013998 -0.010622 -0.008136 0.018758 1.166218 1.254834 -0.215777 0.079102 1.183817 -0.077150 1.060003 -0.000002 42 H 2.912180 11.305318 13.014212 0.292274 0.536175 0.34040459E+01 0.27884013E+02 1.239068 1.195494 -1.163853 2.423881 0.998849 2.862741 8.142464 0.474915 1.574455 -0.651560 0.004868 0.022725 0.007836 0.024527 0.001143 -0.001855 0.004687 0.009576 0.008485 -0.008464 0.002854 0.005611 1.265143 1.086605 0.148395 0.061523 1.542868 0.190197 1.165955 -0.000000 43 H 2.002793 11.286609 10.954729 0.158884 0.970805 0.71668019E+01 0.67727675E+02 1.575189 1.530236 -0.719765 2.560063 0.999941 3.052910 8.099845 0.528984 1.225244 -0.724325 -0.014967 0.011430 -0.014049 0.023495 -0.008772 0.001121 -0.005232 0.009061 0.039321 -0.016940 0.002168 0.014773 1.584597 1.732465 -0.377770 0.134069 1.675393 -0.095009 1.345933 -0.000002 44 H 3.557705 11.085797 10.969081 0.160539 1.032732 0.75860296E+01 0.73058119E+02 1.669222 1.594942 -0.861723 2.493668 0.999176 3.177391 8.641846 0.505761 1.257495 -0.716261 0.020459 0.009875 -0.014171 0.026775 0.008001 -0.004890 -0.005506 0.008737 0.035475 -0.015234 -0.000638 0.015872 1.694524 2.157082 0.251002 -0.220228 1.527068 -0.033850 1.399420 -0.000002 45 H 2.608772 9.852240 10.779637 0.169703 0.876012 0.59337254E+01 0.54083681E+02 1.519259 1.424484 -0.973240 2.445181 0.998656 3.163423 8.545549 0.524020 1.282387 -0.708250 -0.003299 -0.022009 -0.015242 0.026974 0.001566 0.001749 -0.004397 -0.023108 0.035769 -0.017765 0.003567 0.014198 1.572065 1.319937 0.096596 0.027278 1.919040 0.476609 1.477218 -0.000002 46 H 1.079372 9.283482 12.747269 0.162279 0.949120 0.66197199E+01 0.60918241E+02 1.506740 1.432193 -0.751592 2.541432 0.999984 2.961554 7.585868 0.572801 1.161969 -0.738927 -0.010175 -0.019478 -0.008413 0.023531 0.004419 -0.008481 0.002396 0.005063 -0.032741 -0.014994 0.002564 0.012430 1.542146 1.363842 0.270908 0.155834 1.800377 0.381129 1.462217 -0.000002 47 H 1.373427 9.983204 14.119301 0.155012 0.960245 0.67372588E+01 0.62708041E+02 1.554790 1.472556 -0.857050 2.485917 0.999527 3.104548 8.181243 0.545224 1.206956 -0.726869 -0.006145 -0.002957 0.022087 0.023116 0.006116 -0.003921 -0.005808 0.015547 0.010902 -0.012886 0.000758 0.012128 1.594223 1.263621 0.015711 0.021947 1.225337 -0.033158 2.293709 -0.000001 48 H 0.703995 10.791440 12.953935 0.165715 0.842337 0.60851643E+01 0.56223066E+02 1.528209 1.484433 -0.838231 2.513012 0.999212 3.214340 8.953066 0.488184 1.357938 -0.693113 -0.020146 0.015409 -0.001533 0.025409 -0.004157 -0.001237 -0.006735 0.006432 -0.032553 -0.014047 0.003170 0.010877 1.542903 1.677362 -0.338100 0.087630 1.648456 -0.068603 1.302891 -0.000001 49 C 6.666581 1.571569 11.911994 0.575890 23.850350 0.24695673E+03 0.50896107E+04 7.551886 5.520989 -0.018027 2.041503 0.999551 22.500436 62.515016 0.642093 0.462854 -1.026429 0.050396 -0.009397 0.030887 0.059851 0.002995 0.000214 0.064938 -0.118147 0.027967 -0.063865 -0.036783 0.100648 8.997680 12.340056 -1.099006 1.032200 6.771887 -3.115321 7.881098 0.000001 50 C 3.555869 4.207065 8.981356 0.600697 24.116634 0.25358462E+03 0.52662532E+04 7.718010 5.651920 -0.068518 2.033369 0.999449 22.355831 62.557278 0.624348 0.472390 -1.020176 -0.004687 0.046514 -0.041181 0.062301 0.072301 0.047891 0.055642 0.032088 -0.089017 -0.073926 -0.049270 0.123195 9.395448 7.739149 -2.172439 -0.691918 9.502725 -4.663384 10.944471 0.000000 51 C 1.729487 1.408176 12.742963 0.593321 23.600667 0.24746462E+03 0.51070135E+04 7.534250 5.547174 0.012959 2.056813 0.999522 22.366490 62.357052 0.636488 0.466296 -1.023664 -0.048955 -0.027209 0.027113 0.062226 -0.009546 0.013080 0.077361 -0.127009 -0.015431 -0.074279 -0.041357 0.115636 8.922142 11.629556 1.052516 -1.670986 6.324835 -3.191478 8.812034 0.000000 52 C 5.262039 1.937021 11.488616 -0.029661 40.007699 0.44211361E+03 0.10352358E+05 10.025087 6.924362 0.020427 2.004442 0.999435 27.419474 76.584140 0.643197 0.406684 -1.079350 -0.041006 0.021502 -0.015805 0.048925 0.005748 -0.003525 0.000394 -0.004066 0.014450 -0.009204 0.002702 0.006502 12.564348 17.005907 -2.448999 1.797237 9.338660 -5.244193 11.348477 -0.000002 53 C 5.044564 2.771449 10.402185 -0.132461 37.636773 0.45796302E+03 0.10958756E+05 9.909569 7.260818 -0.164147 1.910458 0.999475 30.397070 89.520121 0.592930 0.431690 -1.049741 -0.020374 -0.007336 0.013557 0.025548 0.021658 -0.020760 0.035054 -0.041864 -0.004057 -0.053332 0.005806 0.047525 11.850024 13.125599 -2.721977 1.981125 10.239790 -6.234213 12.184684 -0.000004 54 C 3.762552 3.214233 10.092186 -0.004119 39.714059 0.42494364E+03 0.98475577E+04 10.023310 6.793717 -0.024250 1.998526 0.999191 26.845494 74.476467 0.648924 0.407300 -1.079457 0.006310 -0.024604 0.035439 0.043602 -0.003920 -0.010721 0.020618 -0.013607 0.001669 -0.020131 -0.007197 0.027328 12.963365 12.132475 -1.547782 0.477948 12.325941 -8.381573 14.431679 -0.000004 55 C 2.693486 2.781427 10.862877 -0.135075 38.054274 0.45657721E+03 0.10912975E+05 9.969040 7.241778 -0.148952 1.914473 0.999492 30.382510 89.309352 0.594935 0.430732 -1.050742 0.017546 -0.007113 0.010686 0.021740 -0.007236 0.020571 0.043324 -0.007879 -0.046341 -0.054772 0.010151 0.044620 11.990325 11.868674 0.494441 -1.729609 10.756619 -7.064815 13.345683 -0.000008 56 C 2.883870 1.907086 11.919744 -0.017449 39.769763 0.42877363E+03 0.99573283E+04 9.987150 6.807083 0.027005 2.010040 0.999224 27.054470 75.103554 0.650828 0.405252 -1.080959 0.033919 0.007860 -0.030423 0.046237 -0.005212 0.008239 0.003656 -0.012002 -0.018378 -0.014531 0.003495 0.011035 12.625172 15.685894 1.263230 -2.934487 9.648021 -5.994106 12.541602 -0.000004 57 C 4.179286 1.495485 12.227877 -0.164256 38.277195 0.49334421E+03 0.12034606E+05 9.995866 7.520287 -0.162331 1.899194 0.999569 31.365502 93.454936 0.584082 0.429883 -1.050186 -0.011237 0.012349 -0.025726 0.030669 0.010013 0.012699 0.001167 -0.067263 0.048850 -0.045716 0.017824 0.027892 11.660984 17.040932 -0.533384 -1.056194 8.056843 -3.525804 9.885176 -0.000001 58 C 6.715777 4.664816 4.736094 0.575890 23.850353 0.24695668E+03 0.50896094E+04 7.551886 5.520989 -0.018027 2.041503 0.999551 22.500436 62.515018 0.642093 0.462854 -1.026429 -0.050396 0.009397 0.030888 0.059851 0.002995 -0.000214 -0.064938 -0.118148 0.027967 -0.063865 -0.036783 0.100648 8.997683 12.340060 -1.099015 -1.032207 6.771890 3.115323 7.881099 0.000001 59 C -0.269211 2.029320 1.805456 0.600698 24.116631 0.25358461E+03 0.52662528E+04 7.718008 5.651919 -0.068518 2.033369 0.999449 22.355829 62.557265 0.624348 0.472390 -1.020176 0.004687 -0.046514 -0.041181 0.062301 0.072301 -0.047891 -0.055642 0.032088 -0.089017 -0.073926 -0.049270 0.123195 9.395446 7.739145 -2.172443 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-0.085927 0.031131 0.054796 8.674717 11.666186 2.173499 2.437069 6.867098 2.539276 7.490866 -0.000006 101 O 9.031203 2.089189 0.836997 -0.566258 32.727408 0.49422803E+03 0.11633406E+05 8.059527 6.826634 0.529968 2.216597 0.998230 27.528803 71.600080 0.735884 0.353604 -1.143329 0.013144 -0.015233 0.017225 0.026486 0.053290 0.023910 -0.031049 0.058618 0.122967 -0.092648 0.038781 0.053867 9.010982 7.777347 0.583101 3.178759 6.707289 2.846291 12.548310 -0.000005 102 O 0.673392 1.211854 1.961173 -0.591865 37.182393 0.57415693E+03 0.14039006E+05 8.853063 7.432738 0.330253 2.145690 0.995893 28.342212 75.273314 0.694228 0.360826 -1.136909 -0.028620 0.010288 -0.010806 0.032275 -0.015162 -0.035398 -0.041816 0.000144 -0.205141 -0.094730 0.044530 0.050200 9.985867 10.947876 -4.476034 -0.987921 11.824840 2.769491 7.184884 -0.000002 103 O 2.719659 4.515517 5.192912 -0.566753 34.897526 0.52200993E+03 0.12435568E+05 8.383737 7.001550 0.444349 2.185931 0.997916 27.624504 71.884975 0.730093 0.352161 -1.146426 -0.021103 0.009900 0.012828 0.026606 -0.013118 -0.017775 -0.042703 0.033974 -0.131318 -0.072904 0.029313 0.043591 9.343653 15.062688 -0.118557 -0.159355 6.342328 1.392430 6.625942 -0.000005 104 O 1.277485 5.525437 6.557194 -0.598595 42.993211 0.65231372E+03 0.16456551E+05 9.769594 7.965408 0.223791 2.105479 0.996380 28.783126 77.485275 0.665630 0.364746 -1.134573 0.004073 -0.002031 -0.028611 0.028971 -0.020594 -0.025662 -0.008812 -0.141423 0.125883 -0.099651 0.044061 0.055590 11.148548 8.608980 0.756815 0.544677 10.034397 5.221103 14.802268 -0.000000 105 O -0.212666 11.617137 1.413939 -0.592032 40.908888 0.60026054E+03 0.14795206E+05 9.407061 7.571164 0.308623 2.155476 0.993747 27.786799 73.344558 0.693918 0.358110 -1.142609 -0.015246 -0.030630 0.024875 0.042302 -0.008875 0.036324 -0.019341 -0.087978 0.061248 -0.068969 0.013214 0.055754 10.982089 10.393294 -2.075159 2.953538 10.471868 -4.469868 12.081106 -0.000001 106 O -1.050952 10.495835 3.059804 -0.573691 31.984971 0.45442754E+03 0.10441961E+05 7.823922 6.475329 0.975522 2.359298 0.999054 27.111421 68.968287 0.770368 0.346011 -1.153120 0.012068 0.010013 -0.023002 0.027838 0.034239 -0.040483 0.050602 -0.019349 -0.050469 -0.085927 0.031131 0.054796 8.674718 11.666187 2.173501 -2.437071 6.867100 -2.539278 7.490866 -0.000006 107 O 2.222160 8.325573 6.338903 -0.566258 32.727431 0.49422830E+03 0.11633414E+05 8.059532 6.826637 0.529969 2.216598 0.998230 27.528802 71.600091 0.735884 0.353604 -1.143329 0.013144 -0.015233 -0.017225 0.026485 0.053290 -0.023910 0.031049 0.058618 0.122967 -0.092648 0.038781 0.053867 9.010989 7.777354 0.583103 -3.178764 6.707295 -2.846296 12.548319 -0.000005 108 O 3.960050 7.448239 5.214727 -0.591865 37.182406 0.57415719E+03 0.14039014E+05 8.853065 7.432740 0.330253 2.145690 0.995893 28.342216 75.273327 0.694228 0.360826 -1.136909 -0.028620 0.010288 0.010806 0.032275 -0.015162 0.035398 0.041816 0.000144 -0.205141 -0.094731 0.044530 0.050200 9.985870 10.947886 -4.476035 0.987922 11.824836 -2.769492 7.184887 -0.000002 109 O 6.006317 10.751901 1.982988 -0.566753 34.897539 0.52201029E+03 0.12435578E+05 8.383739 7.001552 0.444349 2.185931 0.997916 27.624505 71.884976 0.730093 0.352161 -1.146426 -0.021103 0.009900 -0.012828 0.026606 -0.013118 0.017775 0.042703 0.033974 -0.131317 -0.072904 0.029313 0.043591 9.343655 15.062692 -0.118555 0.159352 6.342329 -1.392430 6.625944 -0.000005 110 O 4.564142 11.761821 0.618706 -0.598595 42.993201 0.65231367E+03 0.16456549E+05 9.769593 7.965408 0.223791 2.105479 0.996380 28.783125 77.485272 0.665630 0.364746 -1.134573 0.004073 -0.002031 0.028611 0.028971 -0.020594 0.025662 0.008812 -0.141423 0.125883 -0.099651 0.044061 0.055590 11.148547 8.608980 0.756817 -0.544681 10.034392 -5.221102 14.802268 -0.000001 111 O -0.023061 7.092016 8.589839 -0.592032 40.908897 0.60026054E+03 0.14795206E+05 9.407063 7.571164 0.308623 2.155476 0.993747 27.786799 73.344558 0.693918 0.358110 -1.142609 0.015246 0.030630 0.024875 0.042302 -0.008875 -0.036324 0.019341 -0.087978 0.061248 -0.068969 0.013214 0.055754 10.982092 10.393299 -2.075163 -2.953545 10.471870 4.469869 12.081108 -0.000001 112 O 0.815224 8.213318 10.235704 -0.573691 31.984960 0.45442744E+03 0.10441958E+05 7.823920 6.475328 0.975522 2.359298 0.999054 27.111419 68.968281 0.770368 0.346011 -1.153120 -0.012068 -0.010013 -0.023002 0.027838 0.034239 0.040483 -0.050602 -0.019349 -0.050469 -0.085927 0.031131 0.054796 8.674715 11.666184 2.173498 2.437069 6.867097 2.539276 7.490865 -0.000006 113 O -2.457888 10.383580 13.514803 -0.566258 32.727410 0.49422805E+03 0.11633407E+05 8.059527 6.826635 0.529968 2.216597 0.998230 27.528803 71.600081 0.735884 0.353604 -1.143329 -0.013144 0.015233 -0.017225 0.026486 0.053290 0.023910 -0.031049 0.058618 0.122967 -0.092648 0.038781 0.053867 9.010983 7.777347 0.583101 3.178759 6.707290 2.846292 12.548311 -0.000005 114 O 5.899923 11.260915 12.390627 -0.591865 37.182394 0.57415696E+03 0.14039007E+05 8.853063 7.432738 0.330253 2.145690 0.995893 28.342213 75.273317 0.694228 0.360826 -1.136909 0.028620 -0.010288 0.010806 0.032275 -0.015162 -0.035398 -0.041816 0.000144 -0.205141 -0.094730 0.044530 0.050200 9.985867 10.947876 -4.476034 -0.987921 11.824840 2.769491 7.184885 -0.000003 115 O 3.853656 7.957252 9.158888 -0.566753 34.897526 0.52200992E+03 0.12435567E+05 8.383737 7.001549 0.444349 2.185931 0.997916 27.624505 71.884976 0.730093 0.352161 -1.146426 0.021103 -0.009900 -0.012828 0.026606 -0.013118 -0.017775 -0.042703 0.033974 -0.131318 -0.072904 0.029313 0.043591 9.343652 15.062687 -0.118557 -0.159355 6.342327 1.392430 6.625942 -0.000005 116 O 5.295830 6.947332 7.794606 -0.598595 42.993212 0.65231373E+03 0.16456551E+05 9.769594 7.965408 0.223791 2.105479 0.996380 28.783126 77.485276 0.665630 0.364746 -1.134573 -0.004073 0.002031 0.028611 0.028971 -0.020594 -0.025662 -0.008812 -0.141423 0.125883 -0.099651 0.044061 0.055590 11.148549 8.608980 0.756815 0.544677 10.034397 5.221104 14.802268 -0.000000 117 N -0.611733 4.268182 8.849320 -0.118362 19.690148 0.30555689E+03 0.65291075E+04 6.242253 5.732452 -0.327286 2.002098 0.995985 23.549094 63.005753 0.710762 0.403292 -1.080698 -0.120958 -0.035725 0.093461 0.156978 0.001710 0.032271 0.023564 0.046877 0.094987 -0.047730 -0.010664 0.058393 6.493665 7.014921 0.671390 0.697350 5.411550 0.016937 7.054523 -0.000002 118 N 3.898390 1.968203 1.673420 -0.118362 19.690148 0.30555689E+03 0.65291074E+04 6.242253 5.732453 -0.327286 2.002098 0.995985 23.549095 63.005753 0.710762 0.403292 -1.080698 0.120958 0.035725 0.093461 0.156978 0.001710 -0.032271 -0.023564 0.046877 0.094987 -0.047730 -0.010664 0.058393 6.493665 7.014920 0.671388 -0.697350 5.411549 -0.016937 7.054524 -0.000002 119 N 7.185048 8.204587 5.502480 -0.118362 19.690148 0.30555687E+03 0.65291070E+04 6.242253 5.732452 -0.327286 2.002098 0.995985 23.549095 63.005756 0.710762 0.403292 -1.080698 0.120958 0.035725 -0.093461 0.156978 0.001710 0.032271 0.023564 0.046877 0.094987 -0.047730 -0.010664 0.058393 6.493665 7.014923 0.671391 0.697349 5.411550 0.016937 7.054522 -0.000002 120 N 2.674925 10.504566 12.678380 -0.118362 19.690147 0.30555684E+03 0.65291060E+04 6.242252 5.732452 -0.327286 2.002098 0.995985 23.549095 63.005752 0.710762 0.403292 -1.080698 -0.120958 -0.035725 -0.093461 0.156978 0.001710 -0.032271 -0.023564 0.046877 0.094987 -0.047730 -0.010664 0.058393 6.493664 7.014922 0.671388 -0.697349 5.411549 -0.016936 7.054522 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000273 The total net atomic charge of the unit cell is -0.000006 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= 84180 The rms potential error without charges in kcal/mol is= 3.96772 The rms potential error with partial charges in kcal/mol is= 0.35386 The RRMSE value at monopole order= 0.08919 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.34295 The RRMSE value at monopole order with cloud penetration is= 0.08643 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.42816 The RRMSE value at dipole order= 0.10791 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.42667 The RRMSE value at dipole order with cloud penetration= 0.10753 ****************************************************** 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.