166 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 5.908000 0.000000 0.000000 }, { 2.953997 23.207050 0.000000 }, { 2.954016 2.428025 26.047122 }] Cd 5.771534 20.322669 18.418180 0.954568 Cd 8.725536 18.129944 20.652503 0.954976 Cd 6.044479 5.312406 7.628942 0.954559 Cd 3.090477 7.505131 5.394619 0.954967 Cd 8.450814 7.622781 19.535342 0.966822 Cd 3.365199 18.012294 6.511781 0.966784 H 8.464992 23.573129 20.358431 0.123731 H 4.945009 2.038570 21.869164 0.124400 H 5.590752 24.946855 23.593483 0.128377 H 6.170917 23.262518 22.080145 0.115063 H 5.652197 4.721678 22.072331 0.154316 H 8.108153 5.716083 23.926886 0.152681 H 4.680924 3.000736 25.643392 0.167399 H 3.296074 2.053447 1.091374 0.131121 H 2.671008 3.700868 2.656806 0.113286 H 6.231759 5.413017 2.302566 0.121774 H 0.916331 3.843856 0.580851 0.136683 H 5.510992 14.879483 18.712252 0.127099 H 4.945005 13.206993 17.201519 0.125632 H 8.544748 13.505757 15.477200 0.126725 H 9.124915 15.190094 16.990538 0.115928 H 5.652193 10.523885 16.998352 0.156987 H 8.108147 9.529480 15.143797 0.155258 H 4.680915 12.244826 13.427291 0.167293 H 6.250079 10.764090 11.932187 0.127702 H 5.625012 9.116670 10.366755 0.112587 H 3.277764 7.404521 10.720995 0.123867 H 3.870337 8.973681 12.442710 0.136129 H 3.351021 2.061946 5.688691 0.123731 H 3.917007 0.389455 4.177958 0.124400 H 0.317261 0.688220 2.453639 0.128377 H 5.645096 2.372557 3.966977 0.115063 H 6.163816 20.913397 3.974791 0.154316 H 3.707860 19.918992 2.120236 0.152681 H 7.135089 22.634339 0.403730 0.167399 H 8.519939 23.581628 24.955748 0.131121 H 9.145005 21.934207 23.390316 0.113286 H 5.584254 20.222058 23.744556 0.121774 H 10.899682 21.791219 25.466271 0.136683 H 6.305021 10.755592 7.334870 0.127104 H 6.871008 12.428082 8.845603 0.125635 H 3.271265 12.129318 10.569922 0.126730 H 2.691098 10.444981 9.056584 0.115934 H 6.163820 15.111190 9.048770 0.156992 H 3.707866 16.105595 10.903325 0.155264 H 7.135098 13.390249 12.619831 0.167308 H 5.565934 14.870985 14.114935 0.127705 H 6.191001 16.518405 15.680367 0.112591 H 8.538249 18.230554 15.326127 0.123868 H 7.945676 16.661394 13.604412 0.136128 C 10.734255 22.186247 20.086759 0.566793 C 10.341964 23.281184 21.045554 -0.038167 C 9.081197 23.856858 20.994762 -0.065469 C 8.743260 24.855309 21.899378 -0.238605 C 9.664908 25.270666 22.844889 0.286621 C 10.897908 24.682022 22.935793 -0.226097 C 5.337298 23.671530 22.026488 -0.088131 C 5.309534 3.726993 23.799776 0.285128 C 5.053126 4.608956 22.775083 -0.253506 C 3.843168 5.337942 22.832907 0.045747 C 8.898053 5.227505 23.898755 -0.257307 C 3.319720 4.394372 24.907039 0.299487 C 4.482415 3.577648 24.941161 -0.319141 C 5.090924 2.847067 0.727236 0.289695 C 3.873876 2.750539 1.304961 -0.225559 C 3.504627 3.740480 2.245262 -0.076851 C 4.357742 4.744049 2.550013 -0.031296 C 5.620281 4.773483 2.016829 -0.066483 C 6.000165 3.808423 1.009847 -0.236088 C 3.967223 5.766452 3.539804 0.582611 C 3.451466 6.212524 21.684229 0.588665 C 7.780255 16.266365 18.983924 0.563461 C 7.387963 15.171428 18.025129 -0.028101 C 6.127196 14.595755 18.075921 -0.055972 C 5.789258 13.597304 17.171305 -0.237478 C 6.710906 13.181947 16.225794 0.274403 C 7.943905 13.770591 16.134890 -0.228998 C 8.291296 14.781082 17.044195 -0.081977 C 5.309528 11.518569 15.270907 0.273284 C 5.053121 10.636607 16.295600 -0.250213 C 3.843163 9.907621 16.237776 0.054342 C 2.990047 10.018058 15.171928 -0.253254 C 3.319713 10.851191 14.163644 0.301008 C 4.482407 11.667915 14.129522 -0.324458 C 8.044930 9.970471 12.296325 0.286011 C 6.827882 10.066999 11.718600 -0.233801 C 6.458631 9.077057 10.778299 -0.076716 C 7.311746 8.073489 10.473548 -0.026574 C 2.666286 8.044055 11.006732 -0.061401 C 3.046171 9.009115 12.013714 -0.235182 C 6.921227 7.051085 9.483757 0.581026 C 3.451463 9.033038 17.386454 0.577246 C 1.081758 3.448828 5.960363 0.566792 C 1.474049 2.353891 5.001568 -0.038167 C 2.734816 1.778217 5.052360 -0.065469 C 3.072753 0.779766 4.147744 -0.238605 C 2.151105 0.364409 3.202233 0.286621 C 0.918105 0.953053 3.111329 -0.226097 C 6.478715 1.963545 4.020634 -0.088131 C 6.506479 21.908082 2.247346 0.285128 C 6.762887 21.026119 3.272039 -0.253506 C 7.972845 20.297133 3.214215 0.045747 C 2.917960 20.407570 2.148367 -0.257307 C 8.496293 21.240703 1.140083 0.299487 C 7.333598 22.057427 1.105961 -0.319142 C 6.725089 22.788008 25.319886 0.289695 C 7.942137 22.884536 24.742161 -0.225559 C 8.311386 21.894595 23.801860 -0.076852 C 7.458271 20.891026 23.497109 -0.031297 C 6.195732 20.861592 24.030293 -0.066484 C 5.815848 21.826652 25.037275 -0.236088 C 7.848790 19.868623 22.507318 0.582611 C 8.364547 19.422551 4.362893 0.588664 C 4.035758 9.368710 7.063198 0.563462 C 4.428050 10.463647 8.021993 -0.028090 C 5.688817 11.039320 7.971201 -0.055963 C 6.026755 12.037771 8.875817 -0.237473 C 5.105107 12.453128 9.821328 0.274388 C 3.872108 11.864484 9.912232 -0.228991 C 3.524717 10.853993 9.002927 -0.081968 C 6.506485 14.116506 10.776215 0.273268 C 6.762892 14.998468 9.751522 -0.250211 C 7.972850 15.727454 9.809346 0.054351 C 8.825966 15.617017 10.875194 -0.253252 C 8.496300 14.783884 11.883478 0.301010 C 7.333606 13.967160 11.917600 -0.324444 C 3.771083 15.664604 13.750797 0.286005 C 4.988131 15.568076 14.328522 -0.233796 C 5.357382 16.558018 15.268823 -0.076708 C 4.504267 17.561586 15.573574 -0.026571 C 9.149727 17.591020 15.040390 -0.061397 C 8.769842 16.625960 14.033408 -0.235184 C 4.894786 18.583990 16.563365 0.581027 C 8.364550 16.602037 8.660668 0.577241 O 9.892955 21.796076 19.227204 -0.570459 O 5.985405 21.722395 20.179487 -0.520209 O 6.474592 2.961187 23.839889 -0.220303 O 8.371061 4.179932 25.970023 -0.242341 O 4.775438 6.659073 3.919050 -0.573654 O 2.832888 5.667138 4.055276 -0.531057 O 4.284494 6.544019 20.846293 -0.558010 O 8.180820 6.633149 21.593325 -0.554941 O 6.938956 16.656536 19.843479 -0.563124 O 8.939404 16.730217 18.891196 -0.522739 O 6.474585 12.284376 15.230794 -0.142889 O 8.371052 11.065630 13.100660 -0.248849 O 1.821441 6.158465 9.104511 -0.569869 O 5.786891 7.150400 8.968285 -0.536147 O 4.284492 8.701544 18.224390 -0.549884 O 8.180817 8.612414 17.477358 -0.554718 O 1.923058 3.838999 6.819918 -0.570459 O 5.830608 3.912680 5.867635 -0.520209 O 5.341421 22.673888 2.207233 -0.220303 O 3.444952 21.455143 0.077099 -0.242341 O 7.040575 18.976002 22.128072 -0.573653 O 8.983125 19.967937 21.991846 -0.531058 O 7.531519 19.091056 5.200829 -0.558011 O 3.635193 19.001926 4.453797 -0.554941 O 4.877057 8.978539 6.203643 -0.563119 O 2.876609 8.904858 7.155926 -0.522738 O 5.341428 13.350699 10.816328 -0.142797 O 3.444961 14.569445 12.946462 -0.248820 O 9.994572 19.476610 16.942611 -0.569869 O 6.029122 18.484675 17.078837 -0.536142 O 7.531521 16.933531 7.822732 -0.549877 O 3.635196 17.022661 8.569764 -0.554720 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 5.771534 20.322669 18.418180 0.954568 157.430596 0.34847817E+04 0.12592875E+06 22.465876 18.432758 0.825501 1.980393 0.999518 76.522210 202.965547 0.463575 0.365625 -1.203466 0.033191 0.028279 -0.036526 0.056882 0.062235 -0.057510 -0.163494 -0.002572 0.005896 -0.162453 -0.037610 0.200063 30.372624 17.787052 -0.151065 -0.113985 37.687372 23.723919 35.643449 0.000020 2 Cd 8.725536 18.129944 20.652503 0.954976 157.436679 0.34867478E+04 0.12602023E+06 22.468875 18.440754 0.821228 1.979339 0.999514 76.521024 202.992844 0.463360 0.365736 -1.203349 0.030988 -0.031677 0.029327 0.053139 -0.063268 0.056085 -0.164157 -0.004276 0.003610 -0.162970 -0.037603 0.200574 30.362332 17.788351 0.102063 0.065116 37.680108 23.704480 35.618537 0.000032 3 Cd 6.044479 5.312406 7.628942 0.954559 157.432425 0.34848313E+04 0.12593102E+06 22.466065 18.432909 0.825486 1.980386 0.999518 76.522502 202.966857 0.463573 0.365626 -1.203465 -0.033191 -0.028285 0.036532 0.056888 0.062235 -0.057511 -0.163490 -0.002573 0.005902 -0.162449 -0.037612 0.200061 30.372872 17.787208 -0.151072 -0.113989 37.687717 23.724114 35.643690 0.000017 4 Cd 3.090477 7.505131 5.394619 0.954967 157.439733 0.34868319E+04 0.12602408E+06 22.469208 18.441022 0.821186 1.979325 0.999514 76.521436 202.994901 0.463354 0.365738 -1.203347 -0.030981 0.031675 -0.029321 0.053131 -0.063266 0.056082 -0.164149 -0.004282 0.003621 -0.162960 -0.037606 0.200566 30.362763 17.788625 0.102047 0.065098 37.680677 23.704816 35.618986 0.000028 5 Cd 8.450814 7.622781 19.535342 0.966822 163.648297 0.34185018E+04 0.12297608E+06 23.162559 18.308603 0.818329 1.983042 0.999270 76.063652 201.475931 0.463037 0.367710 -1.201423 -0.015336 -0.003148 -0.006202 0.016840 0.003778 0.001552 0.124896 -0.072728 -0.244596 -0.150163 0.004287 0.145876 33.851754 17.466498 -0.016326 0.023297 34.832180 -28.071723 49.256584 0.000037 6 Cd 3.365199 18.012294 6.511781 0.966784 163.660834 0.34187970E+04 0.12298954E+06 23.163885 18.309545 0.818233 1.983007 0.999270 76.065131 201.483166 0.463018 0.367716 -1.201416 0.015321 0.003155 0.006209 0.016830 0.003785 0.001554 0.124875 -0.072713 -0.244532 -0.150133 0.004283 0.145850 33.853829 17.467476 -0.016334 0.023309 34.834347 -28.073614 49.259664 -0.000004 7 H 8.464992 23.573129 20.358431 0.123731 1.192257 0.88390750E+01 0.88575247E+02 1.836739 1.726093 -1.014782 2.408233 0.997652 3.426092 9.552024 0.483557 1.264017 -0.714260 -0.028403 -0.013182 -0.027577 0.041725 -0.005817 0.010250 0.003855 0.011992 0.000933 -0.013566 -0.000412 0.013977 1.888665 2.077805 0.183962 0.394618 1.629198 0.322771 1.958992 0.000002 8 H 4.945009 2.038570 21.869164 0.124400 1.123823 0.83222212E+01 0.82793761E+02 1.803699 1.699464 -1.245711 2.290014 0.995550 3.625023 10.330521 0.473077 1.301415 -0.703551 -0.033296 0.009031 -0.007719 0.035352 -0.005016 0.009502 0.003251 0.013986 0.005766 -0.012714 -0.001156 0.013870 1.890762 2.452702 -0.373170 -0.032331 1.759939 0.105201 1.459644 0.000001 9 H 5.590752 24.946855 23.593483 0.128377 0.916915 0.64686790E+01 0.61579068E+02 1.685325 1.581807 -1.353777 2.245058 0.993017 3.809727 11.297157 0.443574 1.450516 -0.671899 0.020613 0.006891 0.023018 0.031658 -0.005400 0.003724 0.007801 0.010816 -0.000946 -0.013249 0.005386 0.007863 1.782894 2.000432 0.164111 0.433939 1.542092 0.234291 1.806158 -0.000002 10 H 6.170917 23.262518 22.080145 0.115063 0.926626 0.65764966E+01 0.62690599E+02 1.678256 1.581330 -1.322198 2.256793 0.993132 3.795447 11.160898 0.450626 1.425876 -0.676657 0.034495 -0.018510 0.000989 0.039160 -0.005173 0.002135 0.005285 0.010851 -0.007941 -0.010377 0.001556 0.008820 1.759608 2.299041 -0.325683 0.061303 1.547974 0.070437 1.431810 0.000000 11 H 5.652197 4.721678 22.072331 0.154316 1.126284 0.85468560E+01 0.85907165E+02 1.844234 1.755523 -1.309745 2.288460 0.994048 3.526926 10.222987 0.450656 1.352190 -0.694332 0.024938 0.008051 -0.026867 0.037530 -0.004798 -0.007717 -0.001616 0.014756 0.008169 -0.011376 -0.001248 0.012624 1.890118 2.044274 0.038876 -0.415280 1.655831 -0.239321 1.970250 0.000003 12 H 8.108153 5.716083 23.926886 0.152681 1.126370 0.85806985E+01 0.86056221E+02 1.827546 1.746681 -1.169950 2.354558 0.995641 3.450300 9.885720 0.458048 1.333325 -0.699013 -0.031574 0.019318 -0.001139 0.037032 -0.009387 -0.006418 -0.001709 0.008622 -0.018881 -0.012035 -0.002461 0.014496 1.875037 2.244119 -0.348037 -0.028010 1.677955 -0.092357 1.703036 -0.000002 13 H 4.680924 3.000736 25.643392 0.167399 0.818353 0.57232801E+01 0.53130317E+02 1.600927 1.519138 -1.469185 2.218893 0.993152 3.633974 10.832955 0.436343 1.512101 -0.661328 0.007223 -0.018935 0.024303 0.031644 -0.008751 -0.001433 -0.001317 0.007527 0.011117 -0.011612 0.003880 0.007731 1.663634 1.523497 -0.099064 0.149585 1.648856 -0.295504 1.818548 -0.000003 14 H 3.296074 2.053447 1.091374 0.131121 0.898096 0.62951642E+01 0.59417171E+02 1.654415 1.555367 -1.287743 2.280804 0.993607 3.701604 10.867382 0.450310 1.441086 -0.674175 -0.021203 -0.025833 -0.005751 0.033911 0.006175 -0.004119 0.009852 0.002954 -0.025904 -0.016335 0.004987 0.011348 1.741080 1.919097 0.428784 0.122445 1.819676 0.209411 1.484466 -0.000003 15 H 2.671008 3.700868 2.656806 0.113286 0.945607 0.67201162E+01 0.64383534E+02 1.697027 1.594936 -1.328218 2.249818 0.993328 3.832672 11.285623 0.450368 1.419518 -0.677656 -0.032908 -0.000029 0.018722 0.037861 0.001712 -0.005086 0.004832 0.008338 -0.017950 -0.010531 0.001632 0.008899 1.781190 2.331005 0.059432 -0.343264 1.454903 0.078364 1.557663 -0.000000 16 H 6.231759 5.413017 2.302566 0.121774 1.203001 0.89311803E+01 0.89811810E+02 1.850642 1.736619 -1.068158 2.382214 0.997286 3.476389 9.737999 0.481006 1.266285 -0.713293 0.028897 0.027316 0.015321 0.042614 0.010073 -0.005627 0.003835 0.007737 -0.016797 -0.013348 -0.000586 0.013934 1.908093 2.113013 0.399079 0.185303 1.983556 0.333811 1.627709 -0.000005 17 H 0.916331 3.843856 0.580851 0.136683 1.129153 0.83560858E+01 0.82858669E+02 1.788495 1.689477 -1.132770 2.353608 0.996781 3.458544 9.702949 0.482212 1.280952 -0.709383 0.032647 0.006382 -0.013814 0.036019 0.009960 -0.009311 0.001872 0.003140 -0.020176 -0.014828 -0.000389 0.015217 1.864722 2.386725 -0.005887 -0.362268 1.458144 0.114103 1.749298 -0.000004 18 H 5.510992 14.879483 18.712252 0.127099 1.172698 0.86504948E+01 0.86174226E+02 1.813557 1.705280 -1.018268 2.409616 0.997769 3.385760 9.395598 0.487740 1.260613 -0.715116 -0.028438 0.013326 0.027990 0.042068 0.005883 -0.010756 0.003201 0.011679 0.001976 -0.013399 -0.001067 0.014466 1.864276 2.049424 -0.181402 -0.388624 1.609161 0.316731 1.934244 0.000031 19 H 4.945005 13.206993 17.201519 0.125632 1.112270 0.82065568E+01 0.81300410E+02 1.786798 1.684117 -1.220945 2.301521 0.995878 3.594511 10.198471 0.477045 1.296029 -0.704779 -0.034022 -0.009075 0.009631 0.036505 0.004994 -0.009536 0.002673 0.014272 0.006026 -0.012386 -0.001674 0.014060 1.872377 2.426962 0.368095 0.031380 1.743039 0.103063 1.447128 -0.000005 20 H 8.544748 13.505757 15.477200 0.126725 0.923927 0.65316660E+01 0.62343512E+02 1.694836 1.590131 -1.368945 2.237166 0.992787 3.833262 11.390369 0.442044 1.451688 -0.671612 0.021840 -0.006046 -0.022678 0.032060 0.005082 -0.003734 0.007812 0.011096 0.000672 -0.013198 0.005615 0.007583 1.793364 2.012225 -0.166186 -0.438374 1.550634 0.236803 1.817234 0.000016 21 H 9.124915 15.190094 16.990538 0.115928 0.928175 0.65898137E+01 0.62848742E+02 1.679701 1.582591 -1.325543 2.255091 0.993171 3.796741 11.167139 0.450596 1.425265 -0.676736 0.034473 0.018770 -0.000773 0.039259 0.005199 -0.001975 0.004994 0.010834 -0.008684 -0.010077 0.001121 0.008956 1.760992 2.301015 0.326702 -0.061373 1.549300 0.070702 1.432662 0.000025 22 H 5.652193 10.523885 16.998352 0.156987 1.126546 0.85432018E+01 0.85863091E+02 1.845015 1.755507 -1.343689 2.275935 0.993709 3.518405 10.198565 0.450510 1.352744 -0.694246 0.024574 -0.008970 0.027843 0.038204 0.004802 0.007907 -0.000480 0.014152 0.009484 -0.010841 -0.002011 0.012853 1.891281 2.045251 -0.039364 0.417352 1.655719 -0.239688 1.972873 0.000004 23 H 8.108147 9.529480 15.143797 0.155258 1.113948 0.84570017E+01 0.84475065E+02 1.811727 1.732246 -1.173329 2.354874 0.995865 3.421944 9.772196 0.460851 1.330558 -0.699652 -0.030618 -0.020351 0.001323 0.036788 0.009280 0.006828 -0.001074 0.008337 -0.020794 -0.011990 -0.002920 0.014910 1.858207 2.222548 0.344012 0.027517 1.664232 -0.091055 1.687841 0.000025 24 H 4.680915 12.244826 13.427291 0.167293 0.822014 0.57572708E+01 0.53541313E+02 1.607235 1.524768 -1.485938 2.211459 0.992828 3.649601 10.900069 0.434922 1.514337 -0.660883 0.006351 0.018365 -0.024625 0.031369 0.008640 0.001290 -0.001179 0.007397 0.011384 -0.011484 0.003932 0.007552 1.670477 1.529703 0.099812 -0.150513 1.656357 -0.296934 1.825372 0.000095 25 H 6.250079 10.764090 11.932187 0.127702 0.914971 0.64431663E+01 0.61150744E+02 1.671516 1.570572 -1.289299 2.275756 0.993463 3.744963 11.014659 0.449527 1.435647 -0.675008 -0.020927 0.024518 0.006068 0.032801 -0.006515 0.003987 0.009634 0.003349 -0.026881 -0.016387 0.004619 0.011768 1.759877 1.941286 -0.434997 -0.123942 1.839059 0.212883 1.499287 0.000034 26 H 5.625012 9.116670 10.366755 0.112587 0.950127 0.67603075E+01 0.64873578E+02 1.703025 1.600093 -1.336954 2.245437 0.993180 3.845228 11.336538 0.449417 1.420219 -0.677485 -0.032828 -0.000613 -0.018473 0.037673 -0.001832 0.005145 0.004592 0.008435 -0.016936 -0.010232 0.001363 0.008869 1.787797 2.340278 -0.059295 0.345721 1.459750 0.079421 1.563364 0.000005 27 H 3.277764 7.404521 10.720995 0.123867 1.186618 0.87718056E+01 0.87743024E+02 1.827809 1.716389 -1.048198 2.391470 0.997591 3.445339 9.600471 0.486193 1.259429 -0.714831 0.028710 -0.027598 -0.015408 0.042700 -0.010467 0.005571 0.003273 0.007346 -0.017365 -0.013113 -0.001253 0.014365 1.883853 2.084578 -0.392105 -0.182298 1.958431 0.327385 1.608549 -0.000006 28 H 3.870337 8.973681 12.442710 0.136129 1.120244 0.82656133E+01 0.81681948E+02 1.774670 1.676868 -1.119891 2.359937 0.997015 3.436724 9.603427 0.485849 1.275716 -0.710604 0.032873 -0.007298 0.013782 0.036385 -0.009666 0.009633 0.002223 0.002970 -0.019122 -0.015072 0.000224 0.014848 1.849712 2.366807 0.005419 0.358376 1.447405 0.111971 1.734924 -0.000004 29 H 3.351021 2.061946 5.688691 0.123731 1.192263 0.88391311E+01 0.88576016E+02 1.836752 1.726104 -1.014783 2.408232 0.997652 3.426098 9.552075 0.483553 1.264024 -0.714258 0.028403 0.013182 0.027577 0.041725 -0.005817 0.010250 0.003855 0.011992 0.000932 -0.013566 -0.000411 0.013977 1.888678 2.077821 0.183964 0.394622 1.629209 0.322775 1.959005 0.000001 30 H 3.917007 0.389455 4.177958 0.124400 1.123821 0.83222036E+01 0.82793555E+02 1.803698 1.699463 -1.245710 2.290015 0.995550 3.625022 10.330521 0.473077 1.301417 -0.703551 0.033296 -0.009031 0.007719 0.035352 -0.005016 0.009502 0.003251 0.013986 0.005766 -0.012714 -0.001156 0.013870 1.890760 2.452700 -0.373169 -0.032331 1.759939 0.105201 1.459643 0.000001 31 H 0.317261 0.688220 2.453639 0.128377 0.916916 0.64686865E+01 0.61579155E+02 1.685326 1.581807 -1.353777 2.245058 0.993017 3.809729 11.297163 0.443574 1.450516 -0.671899 -0.020613 -0.006891 -0.023018 0.031658 -0.005400 0.003724 0.007801 0.010816 -0.000946 -0.013249 0.005386 0.007863 1.782895 2.000433 0.164111 0.433939 1.542092 0.234291 1.806158 -0.000002 32 H 5.645096 2.372557 3.966977 0.115063 0.926627 0.65764981E+01 0.62690622E+02 1.678257 1.581331 -1.322198 2.256793 0.993132 3.795448 11.160904 0.450626 1.425877 -0.676657 -0.034495 0.018510 -0.000989 0.039160 -0.005173 0.002135 0.005285 0.010851 -0.007941 -0.010376 0.001556 0.008820 1.759609 2.299042 -0.325683 0.061303 1.547975 0.070436 1.431810 -0.000000 33 H 6.163816 20.913397 3.974791 0.154316 1.126280 0.85468232E+01 0.85906820E+02 1.844235 1.755524 -1.309745 2.288460 0.994048 3.526931 10.223027 0.450654 1.352197 -0.694331 -0.024938 -0.008051 0.026867 0.037530 -0.004798 -0.007717 -0.001616 0.014756 0.008169 -0.011376 -0.001248 0.012624 1.890120 2.044276 0.038876 -0.415280 1.655833 -0.239322 1.970251 0.000003 34 H 3.707860 19.918992 2.120236 0.152681 1.126369 0.85806857E+01 0.86056082E+02 1.827546 1.746681 -1.169952 2.354557 0.995641 3.450303 9.885736 0.458047 1.333327 -0.699013 0.031574 -0.019318 0.001139 0.037032 -0.009387 -0.006418 -0.001709 0.008622 -0.018881 -0.012035 -0.002461 0.014497 1.875037 2.244119 -0.348037 -0.028010 1.677955 -0.092357 1.703036 -0.000003 35 H 7.135089 22.634339 0.403730 0.167399 0.818354 0.57232901E+01 0.53130439E+02 1.600929 1.519140 -1.469186 2.218893 0.993152 3.633978 10.832973 0.436343 1.512101 -0.661328 -0.007223 0.018935 -0.024303 0.031644 -0.008751 -0.001433 -0.001317 0.007527 0.011117 -0.011612 0.003880 0.007731 1.663636 1.523499 -0.099064 0.149586 1.648858 -0.295505 1.818550 -0.000003 36 H 8.519939 23.581628 24.955748 0.131121 0.898096 0.62951675E+01 0.59417211E+02 1.654415 1.555367 -1.287743 2.280804 0.993607 3.701605 10.867386 0.450310 1.441086 -0.674175 0.021203 0.025833 0.005751 0.033911 0.006175 -0.004119 0.009852 0.002954 -0.025904 -0.016335 0.004987 0.011348 1.741080 1.919098 0.428784 0.122445 1.819677 0.209411 1.484466 -0.000003 37 H 9.145005 21.934207 23.390316 0.113286 0.945608 0.67201218E+01 0.64383599E+02 1.697027 1.594936 -1.328218 2.249818 0.993328 3.832673 11.285626 0.450368 1.419517 -0.677656 0.032908 0.000029 -0.018722 0.037861 0.001712 -0.005086 0.004832 0.008337 -0.017950 -0.010531 0.001632 0.008899 1.781191 2.331006 0.059432 -0.343265 1.454903 0.078364 1.557663 -0.000000 38 H 5.584254 20.222058 23.744556 0.121774 1.202999 0.89311640E+01 0.89811579E+02 1.850638 1.736615 -1.068159 2.382214 0.997286 3.476385 9.737975 0.481007 1.266282 -0.713294 -0.028897 -0.027316 -0.015321 0.042614 0.010074 -0.005627 0.003835 0.007737 -0.016798 -0.013348 -0.000586 0.013934 1.908088 2.113008 0.399078 0.185302 1.983551 0.333810 1.627706 -0.000005 39 H 10.899682 21.791219 25.466271 0.136683 1.129152 0.83560750E+01 0.82858536E+02 1.788494 1.689476 -1.132769 2.353608 0.996781 3.458542 9.702942 0.482212 1.280952 -0.709383 -0.032647 -0.006383 0.013814 0.036019 0.009960 -0.009311 0.001872 0.003140 -0.020176 -0.014828 -0.000389 0.015217 1.864721 2.386724 -0.005887 -0.362267 1.458143 0.114103 1.749297 -0.000004 40 H 6.305021 10.755592 7.334870 0.127104 1.172692 0.86504389E+01 0.86173631E+02 1.813561 1.705283 -1.018265 2.409620 0.997769 3.385740 9.395576 0.487735 1.260626 -0.715114 0.028438 -0.013327 -0.027990 0.042069 0.005883 -0.010756 0.003201 0.011678 0.001976 -0.013399 -0.001068 0.014466 1.864280 2.049429 -0.181404 -0.388627 1.609164 0.316733 1.934248 0.000027 41 H 6.871008 12.428082 8.845603 0.125635 1.112265 0.82065079E+01 0.81299813E+02 1.786793 1.684112 -1.220937 2.301525 0.995878 3.594502 10.198442 0.477046 1.296030 -0.704779 0.034023 0.009075 -0.009633 0.036506 0.004994 -0.009536 0.002672 0.014272 0.006026 -0.012386 -0.001674 0.014060 1.872371 2.426955 0.368093 0.031380 1.743035 0.103062 1.447124 -0.000008 42 H 3.271265 12.129318 10.569922 0.126730 0.923924 0.65316371E+01 0.62343184E+02 1.694834 1.590129 -1.368955 2.237163 0.992787 3.833254 11.390351 0.442044 1.451690 -0.671612 -0.021841 0.006043 0.022679 0.032061 0.005081 -0.003734 0.007812 0.011096 0.000672 -0.013197 0.005615 0.007583 1.793361 2.012220 -0.166187 -0.438374 1.550631 0.236803 1.817232 0.000015 43 H 2.691098 10.444981 9.056584 0.115934 0.928168 0.65897500E+01 0.62847998E+02 1.679694 1.582584 -1.325554 2.255089 0.993171 3.796722 11.167080 0.450596 1.425267 -0.676736 -0.034473 -0.018772 0.000773 0.039260 0.005199 -0.001975 0.004994 0.010835 -0.008686 -0.010076 0.001120 0.008956 1.760984 2.301002 0.326699 -0.061373 1.549293 0.070701 1.432656 0.000024 44 H 6.163820 15.111190 9.048770 0.156992 1.126543 0.85431826E+01 0.85862947E+02 1.845020 1.755511 -1.343709 2.275927 0.993709 3.518411 10.198623 0.450507 1.352753 -0.694245 -0.024573 0.008971 -0.027844 0.038205 0.004802 0.007908 -0.000479 0.014151 0.009485 -0.010840 -0.002012 0.012853 1.891286 2.045257 -0.039364 0.417354 1.655723 -0.239689 1.972879 0.000001 45 H 3.707866 16.105595 10.903325 0.155264 1.113942 0.84569421E+01 0.84474361E+02 1.811722 1.732241 -1.173346 2.354868 0.995865 3.421936 9.772182 0.460850 1.330561 -0.699651 0.030617 0.020353 -0.001323 0.036788 0.009279 0.006828 -0.001073 0.008337 -0.020798 -0.011990 -0.002920 0.014910 1.858202 2.222540 0.344010 0.027517 1.664228 -0.091055 1.687838 0.000023 46 H 7.135098 13.390249 12.619831 0.167308 0.821973 0.57569067E+01 0.53537125E+02 1.607189 1.524727 -1.485937 2.211471 0.992828 3.649485 10.899671 0.434925 1.514350 -0.660881 -0.006350 -0.018366 0.024628 0.031372 0.008640 0.001290 -0.001179 0.007397 0.011384 -0.011484 0.003932 0.007552 1.670429 1.529659 0.099807 -0.150507 1.656310 -0.296922 1.825316 0.000095 47 H 5.565934 14.870985 14.114935 0.127705 0.914962 0.64430907E+01 0.61149854E+02 1.671507 1.570564 -1.289301 2.275758 0.993463 3.744940 11.014580 0.449528 1.435649 -0.675008 0.020927 -0.024521 -0.006065 0.032802 -0.006515 0.003986 0.009634 0.003350 -0.026882 -0.016387 0.004619 0.011768 1.759867 1.941274 -0.434993 -0.123941 1.839049 0.212881 1.499278 0.000035 48 H 6.191001 16.518405 15.680367 0.112591 0.950116 0.67602163E+01 0.64872510E+02 1.703016 1.600085 -1.336961 2.245437 0.993180 3.845204 11.336465 0.449417 1.420223 -0.677484 0.032828 0.000612 0.018474 0.037674 -0.001831 0.005144 0.004592 0.008436 -0.016937 -0.010232 0.001363 0.008869 1.787787 2.340263 -0.059295 0.345718 1.459742 0.079420 1.563355 0.000005 49 H 8.538249 18.230554 15.326127 0.123868 1.186619 0.87718213E+01 0.87743259E+02 1.827813 1.716393 -1.048192 2.391473 0.997591 3.445342 9.600497 0.486191 1.259433 -0.714830 -0.028711 0.027598 0.015408 0.042701 -0.010468 0.005571 0.003273 0.007346 -0.017365 -0.013113 -0.001253 0.014365 1.883857 2.084583 -0.392106 -0.182299 1.958436 0.327386 1.608553 -0.000006 50 H 7.945676 16.661394 13.604412 0.136128 1.120253 0.82656987E+01 0.81683009E+02 1.774680 1.676876 -1.119885 2.359938 0.997015 3.436743 9.603495 0.485848 1.275715 -0.710604 -0.032873 0.007298 -0.013780 0.036384 -0.009666 0.009633 0.002223 0.002969 -0.019120 -0.015072 0.000225 0.014848 1.849722 2.366821 0.005418 0.358379 1.447411 0.111972 1.734933 -0.000006 51 C 10.734255 22.186247 20.086759 0.566793 25.107721 0.26794375E+03 0.56428878E+04 7.907421 5.794442 -0.118878 2.003723 0.999525 23.031046 64.947555 0.618924 0.469906 -1.021289 0.016640 -0.042500 -0.020364 0.049978 0.038018 -0.012628 -0.088876 -0.013184 0.025928 -0.088375 -0.017015 0.105390 9.999728 9.163751 -1.920797 -0.269551 10.431695 5.863829 10.403739 0.000004 52 C 10.341964 23.281184 21.045554 -0.038167 37.477178 0.44381421E+03 0.10424868E+05 9.723693 7.005759 0.001155 2.007292 0.999185 27.444763 77.324132 0.628776 0.414706 -1.071751 -0.015690 0.018105 0.026656 0.035840 -0.002962 0.006703 0.011318 0.015241 -0.013836 -0.017960 0.005250 0.012709 12.527845 12.480509 -3.164953 -0.383246 12.732871 6.972071 12.370155 0.000004 53 C 9.081197 23.856858 20.994762 -0.065469 31.923590 0.41387960E+03 0.96691217E+04 8.896503 6.908147 -0.102980 1.949762 0.999269 29.074531 84.968660 0.606335 0.432395 -1.047933 -0.000741 0.009484 0.029651 0.031140 0.010851 0.012486 -0.008545 0.002588 0.010563 -0.021466 0.007265 0.014201 10.376908 11.708281 -2.906674 -0.409000 10.218103 4.413516 9.204339 0.000008 54 C 8.743260 24.855309 21.899378 -0.238605 34.936955 0.48157948E+03 0.11651924E+05 9.303676 7.352516 -0.072588 1.941195 0.999094 31.140260 91.759899 0.601369 0.420955 -1.057978 -0.006663 -0.036167 -0.031836 0.048641 -0.013006 0.007997 -0.006547 0.030013 -0.041722 -0.018157 -0.010896 0.029053 10.835189 11.736316 -2.093382 0.394958 11.005171 4.767348 9.764081 0.000005 55 C 9.664908 25.270666 22.844889 0.286621 29.487411 0.33943086E+03 0.75268282E+04 8.557742 6.338467 0.059348 2.047317 0.999793 24.813481 70.055742 0.622296 0.443862 -1.043791 -0.014142 0.042460 0.046064 0.064224 -0.016834 -0.008458 0.032493 -0.051498 -0.001014 -0.030707 -0.021614 0.052321 10.627685 12.447321 -3.311902 0.100479 10.786809 4.303496 8.648925 -0.000001 56 C 10.897908 24.682022 22.935793 -0.226097 37.561539 0.49253567E+03 0.12004358E+05 9.867312 7.493834 -0.091007 1.938492 0.997943 31.083032 92.431833 0.587764 0.427565 -1.052098 0.018374 -0.032553 -0.009896 0.038668 0.018488 0.000613 0.008902 -0.009292 0.057876 -0.029238 0.005617 0.023620 12.182496 15.036596 -3.609794 0.431756 11.654984 4.435610 9.855907 -0.000003 57 C 5.337298 23.671530 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7.962809 6.566536 0.686023 2.262276 0.998910 27.341456 70.609987 0.749166 0.353984 -1.142189 -0.002272 -0.005239 -0.029611 0.030157 -0.042340 0.029726 0.008047 -0.049013 0.064598 -0.069487 0.026494 0.042993 9.578636 8.207656 -1.052638 2.314007 8.360264 -5.316216 12.167987 0.000001 150 O 8.180817 8.612414 17.477358 -0.554718 30.791762 0.45316591E+03 0.10426418E+05 7.701591 6.478983 0.742103 2.276306 0.999229 27.347756 70.067368 0.766373 0.347366 -1.149709 0.030627 0.008115 -0.024291 0.039924 0.023023 -0.028892 0.004975 0.039255 -0.049213 -0.039612 -0.008474 0.048086 8.900773 10.571494 2.142331 -1.293243 7.526564 -3.460787 8.604261 -0.000013 151 O 1.923058 3.838999 6.819918 -0.570459 33.354470 0.50848593E+03 0.12077318E+05 8.213834 6.967229 0.514330 2.193101 0.998365 28.318134 74.445590 0.720347 0.357991 -1.137649 0.017670 -0.023772 -0.017924 0.034621 0.040446 0.032907 0.006992 0.005070 0.122857 -0.064191 0.001410 0.062781 9.452445 8.468639 1.083122 2.087598 8.944830 4.680769 10.943867 0.000003 152 O 5.830608 3.912680 5.867635 -0.520209 34.120793 0.51370025E+03 0.12194261E+05 8.318985 6.993702 0.677004 2.274362 0.997209 27.097927 70.496257 0.722644 0.357056 -1.141947 0.021900 -0.024431 -0.034202 0.047395 -0.020494 -0.009794 -0.012366 0.025951 -0.027537 -0.030878 0.001826 0.029052 9.609161 11.985932 -2.754019 -0.335574 8.840293 3.112209 8.001257 0.000007 153 O 5.341421 22.673888 2.207233 -0.220303 33.559452 0.39694358E+03 0.88491094E+04 8.420964 6.201450 0.119223 2.170245 0.995432 22.947587 58.167776 0.756217 0.363320 -1.135109 0.081094 0.006221 0.097265 0.126789 -0.096900 -0.035515 0.063153 0.001359 -0.097326 -0.091698 -0.049663 0.141361 10.791425 12.038383 -5.351212 -1.738083 12.338463 3.896059 7.997427 -0.000005 154 O 3.444952 21.455143 0.077099 -0.242341 34.929433 0.41651429E+03 0.94004042E+04 8.684682 6.367891 0.114612 2.164641 0.995188 23.292525 59.460520 0.743356 0.365084 -1.133420 -0.050130 -0.112385 0.027130 0.126014 -0.033821 -0.108055 0.055524 -0.008205 0.113359 -0.105451 -0.040282 0.145733 11.296097 9.433641 -1.440252 -5.498404 8.711682 4.030969 15.742967 -0.000005 155 O 7.040575 18.976002 22.128072 -0.573653 33.723816 0.50782698E+03 0.12059203E+05 8.286746 6.960280 0.475364 2.180560 0.998180 28.311019 74.448413 0.720999 0.357741 -1.137712 -0.011123 0.021912 0.013919 0.028242 0.029274 0.040778 0.014568 -0.067147 -0.056190 -0.063710 -0.000980 0.064689 9.685407 8.243632 2.124127 0.932595 12.002895 4.979637 8.809695 -0.000007 156 O 8.983125 19.967937 21.991846 -0.531058 34.357216 0.52300274E+03 0.12471156E+05 8.363307 7.061170 0.670053 2.268851 0.997254 27.264513 71.094176 0.718493 0.357504 -1.141567 -0.025800 0.036223 0.016954 0.047594 -0.010922 -0.018548 -0.018001 0.029494 -0.003861 -0.034748 0.007348 0.027400 9.642654 11.871567 -0.359312 -2.866745 8.331127 3.139581 8.725268 0.000004 157 O 7.531519 19.091056 5.200829 -0.558011 32.335933 0.46324218E+03 0.10737853E+05 8.024434 6.612413 0.677715 2.256435 0.998976 27.504731 71.182515 0.746541 0.353951 -1.142103 -0.002719 0.000550 -0.032064 0.032184 0.039786 -0.026063 0.006779 -0.046056 0.056460 -0.063609 0.023469 0.040140 9.658808 8.272393 1.057876 -2.326759 8.433019 -5.373242 12.271012 0.000020 158 O 3.635193 19.001926 4.453797 -0.554941 31.025758 0.45720432E+03 0.10545009E+05 7.749026 6.514410 0.729994 2.271606 0.999111 27.407562 70.356728 0.762954 0.348074 -1.148872 -0.025656 0.013873 -0.030203 0.041987 -0.019583 0.025605 0.002925 0.039807 -0.038335 -0.033349 -0.010383 0.043733 8.962323 10.644114 -2.160747 1.307172 7.578002 -3.493873 8.664853 -0.000006 159 O 4.877057 8.978539 6.203643 -0.563119 32.861104 0.49947866E+03 0.11807609E+05 8.126195 6.899948 0.582801 2.218526 0.998592 28.130936 73.720603 0.724861 0.357442 -1.138364 0.014103 0.017836 0.014210 0.026813 -0.044158 -0.034847 0.004720 0.002896 0.128129 -0.069723 0.004683 0.065040 9.342143 8.381409 -1.076603 -2.072027 8.834376 4.605908 10.810644 0.000205 160 O 2.876609 8.904858 7.155926 -0.522738 33.985445 0.51165001E+03 0.12131560E+05 8.290279 6.975175 0.685644 2.277414 0.997341 27.077407 70.366255 0.724426 0.356590 -1.142499 0.022390 0.018747 0.029500 0.041510 0.021731 0.012124 -0.014977 0.025071 -0.032152 -0.034836 0.004125 0.030710 9.569618 11.924124 2.732707 0.328299 8.808350 3.098922 7.976379 0.000139 161 O 5.341428 13.350699 10.816328 -0.142797 31.214321 0.36581764E+03 0.79810274E+04 8.017930 5.944136 0.127306 2.187021 0.995903 22.060652 55.107105 0.775118 0.362196 -1.137324 0.093166 -0.011089 -0.116476 0.149564 0.100058 0.034773 0.066208 -0.000446 -0.092979 -0.096422 -0.048493 0.144916 10.226496 11.390256 5.023865 1.633309 11.677653 3.665404 7.611578 -0.135794 162 O 3.444961 14.569445 12.946462 -0.248820 35.302604 0.42128544E+03 0.95378902E+04 8.750618 6.408054 0.101436 2.157702 0.995330 23.420865 59.937024 0.740156 0.365517 -1.132765 -0.050007 0.115530 -0.024307 0.128214 0.034525 0.108832 0.055034 -0.007172 0.108805 -0.105875 -0.040108 0.145983 11.391060 9.518251 1.467140 5.564785 8.780762 4.072224 15.874166 -0.000095 163 O 9.994572 19.476610 16.942611 -0.569869 33.345102 0.50079753E+03 0.11848266E+05 8.218941 6.906678 0.486723 2.186670 0.998215 28.172292 73.892581 0.724780 0.357197 -1.138399 -0.009536 -0.016749 -0.009929 0.021681 -0.029851 -0.043505 0.012816 -0.068771 -0.056677 -0.067219 0.001841 0.065378 9.602730 8.175759 -2.113292 -0.931978 11.896980 4.928641 8.735451 -0.000004 164 O 6.029122 18.484675 17.078837 -0.536142 34.314006 0.52233195E+03 0.12449017E+05 8.348407 7.050446 0.684764 2.273299 0.997320 27.284379 71.088333 0.720112 0.356876 -1.142265 -0.025254 -0.030380 -0.014519 0.042089 0.013127 0.019801 -0.019596 0.031098 0.000622 -0.038134 0.009088 0.029045 9.625227 11.833606 0.360829 2.857114 8.323279 3.141734 8.718796 0.000014 165 O 7.531521 16.933531 7.822732 -0.549877 31.963068 0.45680138E+03 0.10550531E+05 7.962921 6.566620 0.686021 2.262279 0.998910 27.341410 70.610218 0.749155 0.353987 -1.142185 0.002277 0.005247 0.029606 0.030153 -0.042343 0.029727 0.008046 -0.049017 0.064604 -0.069491 0.026496 0.042995 9.578783 8.207782 -1.052646 2.314034 8.360391 -5.316315 12.168177 -0.000007 166 O 3.635196 17.022661 8.569764 -0.554720 30.792428 0.45317706E+03 0.10426746E+05 7.701729 6.479085 0.742085 2.276299 0.999229 27.347898 70.068131 0.766363 0.347369 -1.149706 -0.030629 -0.008105 0.024283 0.039919 0.023026 -0.028895 0.004978 0.039256 -0.049225 -0.039619 -0.008471 0.048090 8.900950 10.571685 2.142369 -1.293265 7.526711 -3.460885 8.604453 -0.000026 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.333440 The total net atomic charge of the unit cell is 0.000002 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= 382349 The rms potential error without charges in kcal/mol is= 3.17280 The rms potential error with partial charges in kcal/mol is= 0.40102 The RRMSE value at monopole order= 0.12639 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.39957 The RRMSE value at monopole order with cloud penetration is= 0.12593 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.36732 The RRMSE value at dipole order= 0.11577 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.36422 The RRMSE value at dipole order with cloud penetration= 0.11479 ****************************************************** 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.