288 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.284500 0.000000 0.000000 }, { 5.098825 15.465669 0.000000 }, { 2.137944 1.546286 27.512770 }] Cd 10.552282 14.385710 5.201014 0.920522 Cd 5.485926 10.721426 8.555371 0.920533 Cd 12.968987 2.626245 22.311756 0.920522 Cd 18.035343 6.290529 18.957399 0.920533 H 8.439936 10.989728 2.170758 0.108237 H 7.951140 10.014329 0.143066 0.126625 H 12.793050 14.025086 25.936288 0.134293 H 11.053268 13.438115 0.495230 0.119474 H 9.351115 11.488566 25.548358 0.093325 H 10.494857 10.421901 25.364023 0.099673 H 10.995073 11.038089 21.853393 0.087524 H 11.782584 11.812598 22.975914 0.094596 H 13.299552 10.961694 21.347158 0.124621 H 14.997901 9.964015 20.216383 0.110964 H 14.655559 6.696560 22.508197 0.128319 H 12.881086 7.669803 23.589449 0.139594 H 9.901980 13.314465 23.336332 0.096180 H 9.131460 12.578157 22.178044 0.085895 H 8.197947 14.743815 22.103759 0.130389 H 22.733611 16.237339 21.682814 0.113200 H 20.388434 14.461081 24.282771 0.118910 H 5.867738 12.947760 24.764244 0.135564 H 9.361180 9.253334 23.504159 0.102221 H 8.144010 10.189158 23.864577 0.100115 H 7.446639 10.546921 19.745915 0.124038 H 5.624032 9.438351 18.815983 0.127948 H 5.310157 7.178473 22.194552 0.131802 H 7.240062 8.305757 23.044696 0.129317 H 17.258121 8.835643 19.924748 0.433327 H 18.732930 15.732372 22.989671 0.427710 H 9.372543 11.664244 11.585627 0.108237 H 10.451943 11.823056 13.613319 0.126626 H 7.264755 10.026701 15.332867 0.134295 H 6.229010 9.948929 13.261155 0.119475 H 10.751434 12.501358 15.720797 0.093320 H 11.406348 11.081144 15.905132 0.099671 H 10.664521 10.799014 19.415762 0.087522 H 9.682380 10.293608 18.293241 0.094599 H 10.015522 8.586491 19.921997 0.124620 H 10.431266 6.661158 21.052772 0.110965 H 13.641615 5.963216 18.760958 0.128319 H 13.272912 7.953194 17.679706 0.139594 H 8.844865 12.549898 17.932823 0.096175 H 9.785406 13.051128 19.091111 0.085892 H 8.020935 14.615789 19.165396 0.130382 H 2.051261 1.278656 19.586341 0.113200 H 4.472500 2.949748 16.986384 0.118908 H 10.456289 16.266467 16.504911 0.135564 H 12.871120 11.791927 17.764996 0.102219 H 12.363459 13.240909 17.404578 0.100111 H 12.242039 14.015233 21.523240 0.124046 H 13.865541 15.399092 22.453172 0.127949 H 16.110063 14.989596 19.074603 0.131805 H 14.435192 13.509694 18.224459 0.129318 H 10.795205 4.161284 21.344407 0.433329 H 3.783487 4.920061 18.279484 0.427710 H 15.081333 6.022227 25.342012 0.108237 H 15.570129 6.997626 27.369704 0.126625 H 10.728219 2.986869 1.576482 0.134293 H 12.468001 3.573840 27.017540 0.119474 H 14.170154 5.523389 1.964412 0.093325 H 13.026412 6.590054 2.148747 0.099673 H 12.526196 5.973866 5.659377 0.087524 H 11.738685 5.199357 4.536856 0.094596 H 10.221717 6.050261 6.165612 0.124621 H 8.523368 7.047940 7.296387 0.110963 H 8.865710 10.315395 5.004573 0.128319 H 10.640183 9.342152 3.923321 0.139593 H 13.619289 3.697490 4.176438 0.096180 H 14.389809 4.433798 5.334726 0.085895 H 15.323322 2.268140 5.409011 0.130389 H 0.787658 0.774616 5.829956 0.113200 H 3.132835 2.550874 3.229999 0.118910 H 17.653531 4.064195 2.748526 0.135564 H 14.160089 7.758621 4.008611 0.102221 H 15.377259 6.822797 3.648193 0.100115 H 16.074630 6.465034 7.766855 0.124038 H 17.897237 7.573604 8.696787 0.127948 H 18.211112 9.833482 5.318218 0.131802 H 16.281207 8.706198 4.468074 0.129317 H 6.263148 8.176312 7.588022 0.433327 H 4.788339 1.279583 4.523099 0.427710 H 14.148726 5.347711 15.927143 0.108236 H 13.069326 5.188899 13.899451 0.126626 H 16.256514 6.985254 12.179903 0.134295 H 17.292259 7.063026 14.251615 0.119475 H 12.769835 4.510597 11.791973 0.093320 H 12.114921 5.930811 11.607638 0.099671 H 12.856748 6.212941 8.097008 0.087522 H 13.838889 6.718347 9.219529 0.094599 H 13.505747 8.425464 7.590773 0.124620 H 13.090003 10.350797 6.459998 0.110965 H 9.879654 11.048739 8.751812 0.128319 H 10.248357 9.058761 9.833064 0.139594 H 14.676404 4.462057 9.579947 0.096175 H 13.735863 3.960827 8.421659 0.085892 H 15.500334 2.396166 8.347374 0.130382 H 21.470008 15.733299 7.926429 0.113200 H 19.048769 14.062207 10.526386 0.118908 H 13.064980 0.745488 11.007859 0.135564 H 10.650149 5.220028 9.747774 0.102219 H 11.157810 3.771046 10.108192 0.100111 H 11.279230 2.996722 5.989530 0.124046 H 9.655728 1.612863 5.059598 0.127949 H 7.411206 2.022359 8.438167 0.131805 H 9.086077 3.502261 9.288311 0.129318 H 12.726064 12.850671 6.168363 0.433329 H 19.737782 12.091894 9.233286 0.427710 C 10.015578 12.949066 2.855826 0.565378 C 9.752674 12.316070 1.554472 -0.041182 C 8.870294 11.305699 1.408654 -0.074136 C 8.566923 10.707035 0.195341 -0.260685 C 11.355742 12.726428 26.577336 0.267293 C 12.322161 13.736335 26.687387 -0.234957 C 10.425592 12.753296 0.418194 -0.081905 C 10.165310 11.281254 25.062758 -0.079437 C 9.899885 11.254173 23.579269 0.088205 C 11.181273 11.071469 22.805060 -0.075573 C 12.879712 9.376605 22.560471 0.289593 C 13.558395 10.093603 21.559007 -0.221336 C 14.583699 9.511328 20.912456 -0.086739 C 15.039756 8.232313 21.270122 -0.104933 C 14.379611 7.552277 22.268836 -0.044762 C 13.313562 8.130996 22.907132 -0.213730 C 16.149448 7.572092 20.475003 0.571212 C 9.294571 12.585416 23.132737 -0.074121 C 7.195222 13.714716 23.468393 0.294812 C 7.390741 14.668802 22.557720 -0.237774 C 22.607339 15.559473 22.307354 -0.065111 C 21.412971 15.475333 22.929143 -0.077838 C 21.205345 14.528979 23.839815 -0.089284 C 5.991214 13.614182 24.128699 -0.214369 C 20.371815 16.456015 22.546715 0.627301 C 8.938235 10.104025 23.312946 -0.084408 C 7.476100 9.468172 21.492976 0.270313 C 7.020028 9.861478 20.208130 -0.223850 C 5.938744 9.208987 19.660625 -0.085958 C 5.323005 8.207732 20.392465 -0.053247 C 5.750061 7.831129 21.699322 -0.092561 C 6.901253 8.524759 22.208308 -0.254627 C 4.036274 7.496162 19.866971 0.545500 C 7.018378 10.781316 10.900559 0.565375 C 7.701863 10.832803 12.201913 -0.041178 C 8.937711 11.354459 12.347731 -0.074133 C 9.601260 11.455128 13.561044 -0.260682 C 8.948148 10.985115 14.691819 0.267293 C 7.686427 10.383501 14.581768 -0.234958 C 7.075925 10.330621 13.338191 -0.081912 C 10.693390 11.663191 16.206397 -0.079433 C 10.802216 11.906792 17.689886 0.088207 C 10.574518 10.632629 18.464095 -0.075575 C 11.652364 8.488915 18.708684 0.289592 C 10.758916 8.068857 19.710148 -0.221339 C 10.990881 6.912792 20.356699 -0.086733 C 12.062788 6.079196 19.999033 -0.104938 C 12.915327 6.493222 19.000319 -0.044765 C 12.699497 7.686869 18.362023 -0.213729 C 12.342356 4.818581 20.794152 0.571215 C 9.727441 12.898492 18.136418 -0.074122 C 9.312251 15.245875 17.800762 0.294815 C 8.344919 15.358920 18.711435 -0.237775 C 2.734579 1.186333 18.961801 -0.065111 C 3.188456 2.294299 18.340012 -0.077838 C 4.152234 2.195174 17.429340 -0.089287 C 9.784715 16.357863 17.140456 -0.214368 C 2.583081 3.590164 18.722440 0.627300 C 12.195632 12.459965 17.956209 -0.084407 C 13.257320 13.649488 19.776179 0.270312 C 13.026592 14.205775 21.061025 -0.223852 C 13.984834 15.028389 21.608530 -0.085957 C 15.128536 15.299664 20.876690 -0.053251 C 15.352487 14.776164 19.569833 -0.092563 C 14.333286 13.900039 19.060847 -0.254626 C 16.207213 16.298895 21.402184 0.545502 C 13.505691 4.062889 24.656944 0.565378 C 13.768595 4.695885 25.958298 -0.041182 C 14.650975 5.706256 26.104116 -0.074136 C 14.954346 6.304920 27.317429 -0.260685 C 12.165527 4.285527 0.935434 0.267293 C 11.199108 3.275620 0.825383 -0.234957 C 13.095677 4.258659 27.094576 -0.081905 C 13.355959 5.730701 2.450012 -0.079437 C 13.621384 5.757782 3.933501 0.088205 C 12.339996 5.940486 4.707710 -0.075574 C 10.641557 7.635350 4.952299 0.289593 C 9.962874 6.918352 5.953763 -0.221336 C 8.937570 7.500627 6.600314 -0.086739 C 8.481513 8.779642 6.242648 -0.104933 C 9.141658 9.459678 5.243934 -0.044762 C 10.207707 8.880959 4.605638 -0.213730 C 7.371821 9.439863 7.037767 0.571212 C 14.226698 4.426539 4.380033 -0.074121 C 16.326047 3.297239 4.044377 0.294812 C 16.130528 2.343153 4.955050 -0.237774 C 0.913930 1.452482 5.205416 -0.065111 C 2.108298 1.536622 4.583627 -0.077838 C 2.315924 2.482976 3.672955 -0.089284 C 17.530055 3.397773 3.384071 -0.214369 C 3.149454 0.555940 4.966055 0.627301 C 14.583034 6.907930 4.199824 -0.084408 C 16.045169 7.543783 6.019794 0.270313 C 16.501241 7.150477 7.304640 -0.223850 C 17.582525 7.802968 7.852145 -0.085958 C 18.198264 8.804223 7.120305 -0.053247 C 17.771208 9.180826 5.813448 -0.092561 C 16.620016 8.487196 5.304462 -0.254627 C 19.484995 9.515793 7.645799 0.545500 C 16.502891 6.230639 16.612211 0.565375 C 15.819406 6.179152 15.310857 -0.041178 C 14.583558 5.657496 15.165039 -0.074133 C 13.920009 5.556827 13.951726 -0.260682 C 14.573121 6.026840 12.820951 0.267293 C 15.834842 6.628454 12.931002 -0.234958 C 16.445344 6.681334 14.174579 -0.081912 C 12.827879 5.348764 11.306373 -0.079433 C 12.719053 5.105163 9.822884 0.088207 C 12.946751 6.379326 9.048675 -0.075575 C 11.868905 8.523040 8.804086 0.289592 C 12.762353 8.943098 7.802622 -0.221339 C 12.530388 10.099163 7.156071 -0.086733 C 11.458481 10.932759 7.513737 -0.104938 C 10.605942 10.518733 8.512451 -0.044765 C 10.821772 9.325086 9.150747 -0.213729 C 11.178913 12.193374 6.718618 0.571215 C 13.793828 4.113463 9.376352 -0.074122 C 14.209018 1.766080 9.712008 0.294815 C 15.176350 1.653035 8.801335 -0.237774 C 20.786690 15.825622 8.550969 -0.065111 C 20.332813 14.717656 9.172758 -0.077838 C 19.369035 14.816781 10.083430 -0.089288 C 13.736554 0.654092 10.372314 -0.214368 C 20.938188 13.421791 8.790330 0.627300 C 11.325637 4.551990 9.556561 -0.084407 C 10.263949 3.362467 7.736591 0.270312 C 10.494677 2.806180 6.451745 -0.223852 C 9.536435 1.983566 5.904240 -0.085957 C 8.392733 1.712291 6.636080 -0.053251 C 8.168782 2.235791 7.942937 -0.092563 C 9.187983 3.111916 8.451923 -0.254626 C 7.314056 0.713060 6.110586 0.545502 O 10.985510 13.754223 2.966152 -0.580859 O 9.237528 12.706694 3.815746 -0.589298 O 11.147094 12.297562 25.283961 -0.207249 O 11.771872 9.852074 23.230132 -0.194302 O 16.445062 6.391394 20.732798 -0.412521 O 16.712531 8.229980 19.544522 -0.480320 O 8.087283 12.743978 23.835138 -0.191674 O 19.288986 16.344191 23.278555 -0.530566 O 15.345246 1.812880 21.722432 -0.406996 O 8.591612 10.201953 21.890811 -0.231351 O 3.462328 6.704157 20.607065 -0.585397 O 3.659536 7.793733 18.719689 -0.580933 O 5.950012 10.112257 10.790233 -0.580854 O 7.492177 11.444354 9.940639 -0.589302 O 9.420778 11.048990 15.985194 -0.207254 O 11.547677 9.689924 18.039023 -0.194300 O 13.371126 4.168144 20.536357 -0.412520 O 11.541242 4.489802 21.724633 -0.480320 O 9.954864 14.094722 17.434017 -0.191668 O 3.028325 4.583531 17.990600 -0.530564 O 18.063781 3.779084 19.546723 -0.406999 O 12.211160 12.819821 19.378344 -0.231357 O 12.040277 1.130329 20.662090 -0.585404 O 10.943740 1.284194 22.549466 -0.580922 O 12.535759 3.257732 24.546618 -0.580859 O 14.283741 4.305261 23.697024 -0.589298 O 12.374175 4.714393 2.228809 -0.207249 O 11.749397 7.159881 4.282638 -0.194302 O 7.076207 10.620561 6.779972 -0.412520 O 6.808738 8.781975 7.968248 -0.480320 O 15.433986 4.267977 3.677632 -0.191674 O 4.232283 0.667764 4.234215 -0.530566 O 8.176023 15.199075 5.790338 -0.406996 O 14.929657 6.810002 5.621959 -0.231351 O 3.774441 10.307798 6.905705 -0.585397 O 3.577233 9.218222 8.793081 -0.580933 O 17.571257 6.899698 16.722537 -0.580854 O 16.029092 5.567601 17.572131 -0.589302 O 14.100491 5.962965 11.527576 -0.207254 O 11.973592 7.322031 9.473747 -0.194300 O 10.150143 12.843811 6.976413 -0.412520 O 11.980027 12.522153 5.788137 -0.480320 O 13.566405 2.917233 10.078753 -0.191668 O 20.492944 12.428424 9.522170 -0.530564 O 5.457488 13.232871 7.966047 -0.406999 O 11.310109 4.192134 8.134426 -0.231357 O 6.382167 0.415957 6.850680 -0.585404 O 7.478704 0.262092 4.963304 -0.580922 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 10.552282 14.385710 5.201014 0.920522 193.940377 0.49472194E+04 0.19324636E+06 25.263663 21.576893 0.928946 1.996745 0.999118 77.892363 208.047319 0.444332 0.352897 -1.226102 -0.015162 -0.014899 -0.014465 0.025712 -0.004550 -0.010144 -0.007934 0.030101 -0.002351 -0.020338 0.000005 0.020332 32.159530 27.632546 -0.834224 9.571007 42.364854 2.391288 26.481190 0.000004 2 Cd 5.485926 10.721426 8.555371 0.920533 193.938968 0.49471783E+04 0.19324434E+06 25.263548 21.576810 0.928916 1.996739 0.999118 77.892040 208.046168 0.444333 0.352897 -1.226101 0.018899 0.009730 0.014463 0.025710 0.005297 -0.010714 -0.007148 -0.029610 -0.002338 -0.020342 0.000009 0.020333 32.159356 40.424212 -5.051494 5.267758 29.572853 8.340953 26.481002 0.000004 3 Cd 12.968987 2.626245 22.311756 0.920522 193.940346 0.49472183E+04 0.19324631E+06 25.263660 21.576890 0.928946 1.996745 0.999118 77.892355 208.047290 0.444332 0.352897 -1.226102 0.015162 0.014899 0.014465 0.025712 -0.004550 -0.010144 -0.007933 0.030101 -0.002351 -0.020338 0.000005 0.020333 32.159527 27.632545 -0.834225 9.571007 42.364851 2.391286 26.481186 0.000004 4 Cd 18.035343 6.290529 18.957399 0.920533 193.938971 0.49471783E+04 0.19324434E+06 25.263549 21.576811 0.928916 1.996739 0.999118 77.892038 208.046166 0.444333 0.352897 -1.226101 -0.018899 -0.009730 -0.014463 0.025711 0.005297 -0.010714 -0.007149 -0.029610 -0.002338 -0.020342 0.000009 0.020333 32.159357 40.424213 -5.051494 5.267758 29.572855 8.340954 26.481004 0.000004 5 H 8.439936 10.989728 2.170758 0.108237 1.192397 0.86110777E+01 0.85103488E+02 1.782249 1.657895 -0.949465 2.425949 0.998355 3.389822 9.163964 0.517760 1.196983 -0.729375 -0.019484 -0.013302 0.031870 0.039652 0.014942 -0.005031 -0.004795 0.002202 0.011047 -0.016824 0.000006 0.016818 1.864631 1.527872 0.143816 -0.250133 1.573250 -0.246862 2.492771 0.000000 6 H 7.951140 10.014329 0.143066 0.126625 1.103604 0.80604207E+01 0.77769603E+02 1.642793 1.567093 -0.940927 2.433816 0.998799 3.208316 8.361942 0.555636 1.142518 -0.743481 -0.024220 -0.025904 0.006099 0.035984 0.019188 -0.007492 -0.000084 -0.004245 0.022694 -0.024073 0.005943 0.018130 1.661805 1.590312 0.369842 0.143558 1.703309 0.153129 1.691793 -0.000001 7 H 12.793050 14.025086 25.936288 0.134293 1.074782 0.75481092E+01 0.71855805E+02 1.637425 1.534316 -0.896417 2.465594 0.998998 3.136253 8.199320 0.550123 1.169561 -0.736934 0.021668 0.014401 -0.025879 0.036696 0.016454 -0.006500 0.001229 0.001533 0.018969 -0.020721 0.005556 0.015164 1.689474 1.531263 0.186476 -0.316891 1.422227 -0.138842 2.114931 -0.000001 8 H 11.053268 13.438115 0.495230 0.119474 1.220995 0.89386135E+01 0.88785139E+02 1.787495 1.674706 -1.001587 2.409781 0.998092 3.298374 8.814116 0.524080 1.176626 -0.735675 0.028368 0.030129 0.002551 0.041461 0.014796 -0.009140 -0.003131 -0.000633 -0.000183 -0.016147 -0.002736 0.018883 1.835569 1.822751 0.518320 0.085358 1.980197 0.159242 1.703760 0.000000 9 H 9.351115 11.488566 25.548358 0.093325 1.354248 0.10985328E+02 0.11514077E+03 1.924418 1.856257 -1.180781 2.299960 0.995465 3.690560 10.204242 0.496816 1.176236 -0.734111 -0.028600 0.009596 0.017372 0.034812 0.008310 -0.009993 0.005342 -0.002136 -0.013799 -0.016511 0.005093 0.011419 1.975681 2.160765 -0.202186 -0.136528 1.624096 0.203741 2.142181 -0.000001 10 H 10.494857 10.421901 25.364023 0.099673 1.326350 0.10691078E+02 0.11102342E+03 1.895931 1.833835 -0.930788 2.427443 0.997497 3.502524 9.561946 0.500015 1.179588 -0.735407 0.014712 -0.030645 0.011158 0.035778 0.003060 0.009722 -0.006516 -0.002601 -0.028848 -0.017019 0.008131 0.008888 1.935989 1.686073 -0.325720 0.162718 2.235152 -0.080370 1.886742 -0.000000 11 H 10.995073 11.038089 21.853393 0.087524 1.065624 0.81596587E+01 0.81773839E+02 1.819838 1.738005 -1.351734 2.221303 0.991630 4.056675 12.077316 0.440253 1.388230 -0.683846 -0.008310 -0.003015 -0.031064 0.032298 -0.008379 0.002017 0.001301 -0.016161 0.017727 -0.014864 0.006114 0.008750 1.906244 1.742715 -0.060309 0.091497 1.542910 0.127413 2.433108 -0.000002 12 H 11.782584 11.812598 22.975914 0.094596 1.258272 0.10163280E+02 0.10623904E+03 1.950204 1.878164 -1.202213 2.295335 0.993876 3.882567 11.324028 0.450185 1.301561 -0.703867 0.023746 0.025376 0.009540 0.036039 0.001196 0.008404 -0.003994 0.005410 -0.047677 -0.019045 0.005957 0.013089 2.022217 2.041918 0.294269 -0.004074 2.183482 0.238302 1.841252 -0.000001 13 H 13.299552 10.961694 21.347158 0.124621 1.040805 0.74603743E+01 0.72731928E+02 1.754345 1.638047 -1.305603 2.261998 0.994373 3.703741 10.693062 0.465820 1.348726 -0.692378 -0.002374 0.030515 -0.010096 0.032230 -0.003366 -0.013035 -0.004469 -0.009158 -0.001767 -0.016975 0.005974 0.011001 1.836610 1.642091 -0.387826 -0.035746 2.386263 -0.196978 1.481477 -0.000001 14 H 14.997901 9.964015 20.216383 0.110964 1.068869 0.79583901E+01 0.77255628E+02 1.666287 1.604879 -0.837857 2.480677 0.999364 3.313951 8.930699 0.519889 1.213641 -0.725566 0.008179 0.022293 -0.029980 0.038245 -0.002149 -0.008224 -0.010886 -0.011609 0.008015 -0.015023 -0.000268 0.015292 1.678431 1.664396 0.064488 -0.321185 1.628483 -0.251196 1.742415 -0.000000 15 H 14.655559 6.696560 22.508197 0.128319 1.048500 0.74106784E+01 0.71830977E+02 1.740366 1.616874 -1.165738 2.337745 0.996131 3.558617 10.107801 0.477668 1.322896 -0.698598 0.012216 -0.038131 0.009501 0.041152 -0.005300 -0.001617 -0.003784 -0.005658 -0.012664 -0.007595 -0.001011 0.008606 1.828972 1.551619 -0.320766 0.018913 2.315889 -0.328331 1.619407 0.000000 16 H 12.881086 7.669803 23.589449 0.139594 1.074431 0.78600772E+01 0.76317138E+02 1.705022 1.620115 -0.839259 2.498333 0.999562 3.229877 8.799827 0.503749 1.252265 -0.717523 -0.013805 -0.020663 0.025960 0.035937 -0.000870 -0.010359 -0.007462 -0.006981 -0.004254 -0.014358 0.002404 0.011955 1.743271 1.536252 0.046025 -0.242697 1.734850 -0.383821 1.958711 -0.000001 17 H 9.901980 13.314465 23.336332 0.096180 1.273361 0.10290938E+02 0.10670349E+03 1.898102 1.840423 -0.930304 2.422768 0.997793 3.598046 10.074858 0.478598 1.234275 -0.721332 0.020487 0.027943 0.012415 0.036806 0.004982 -0.008990 0.010016 -0.007956 -0.022492 -0.018302 0.005581 0.012720 1.945299 2.103707 0.254946 0.209654 2.022614 0.140007 1.709575 -0.000001 18 H 9.131460 12.578157 22.178044 0.085895 1.143079 0.90007830E+01 0.91411084E+02 1.831302 1.768444 -1.118314 2.322565 0.996496 3.871791 11.185959 0.462865 1.302967 -0.702613 -0.006360 -0.002387 -0.032710 0.033408 -0.003938 -0.001513 -0.002195 0.025001 0.026604 -0.017757 0.007703 0.010054 1.892147 1.664931 -0.130281 0.127729 1.691546 0.066657 2.319963 -0.000002 19 H 8.197947 14.743815 22.103759 0.130389 1.122903 0.81439280E+01 0.79629998E+02 1.731047 1.628067 -1.009708 2.406088 0.998188 3.344292 9.088433 0.513241 1.220512 -0.723483 0.028135 0.007636 -0.014672 0.032637 -0.002397 -0.007552 -0.011488 0.010843 -0.017793 -0.017865 0.005594 0.012271 1.783357 2.184713 -0.147357 -0.386032 1.524662 -0.106392 1.640696 -0.000002 20 H 22.733611 16.237339 21.682814 0.113200 1.095306 0.77222427E+01 0.74713502E+02 1.711314 1.589741 -1.002605 2.403967 0.997677 3.432135 9.361123 0.515834 1.227271 -0.720516 0.006848 0.031068 -0.023924 0.039805 0.003110 -0.005777 -0.007956 -0.002027 -0.001376 -0.008509 -0.003041 0.011550 1.766771 1.543412 -0.023975 -0.179485 1.898096 -0.515996 1.858806 -0.000000 21 H 20.388434 14.461081 24.282771 0.118910 1.100369 0.77272644E+01 0.73423835E+02 1.611687 1.512748 -0.833961 2.484198 0.999517 3.111467 7.924151 0.580438 1.110551 -0.752331 -0.032174 -0.003245 0.024698 0.040690 0.002272 -0.012896 -0.010277 0.011869 -0.001213 -0.015954 -0.003047 0.019002 1.659859 2.100122 -0.082500 -0.340778 1.390535 -0.076483 1.488920 -0.000000 22 H 5.867738 12.947760 24.764244 0.135564 1.137516 0.82591410E+01 0.80115773E+02 1.683974 1.594562 -0.910423 2.460864 0.999027 3.123425 8.143351 0.546945 1.154461 -0.742086 -0.007386 -0.024561 0.026911 0.037176 -0.001748 -0.009414 -0.015302 0.004119 -0.005168 -0.019665 0.003331 0.016334 1.704963 1.530919 -0.020729 -0.106698 1.817809 -0.424252 1.766163 -0.000001 23 H 9.361180 9.253334 23.504159 0.102221 1.268628 0.10136826E+02 0.10398566E+03 1.842397 1.787104 -0.953714 2.415816 0.997743 3.483683 9.485056 0.505365 1.181487 -0.734336 0.016189 -0.031697 0.005651 0.036038 -0.005866 0.001242 0.000273 -0.026594 0.023555 -0.018521 0.007913 0.010608 1.881748 1.923189 -0.318727 0.127163 2.156856 -0.011643 1.565198 -0.000000 24 H 8.144010 10.189158 23.864577 0.100115 1.341107 0.10965533E+02 0.11481921E+03 1.913332 1.858408 -1.149822 2.319976 0.995906 3.619623 9.985436 0.495265 1.181092 -0.733753 -0.027543 0.004524 0.021968 0.035520 -0.001361 -0.002559 -0.004420 0.020942 0.037759 -0.017553 0.003744 0.013809 1.947751 2.250381 0.000642 -0.249870 1.723827 0.196282 1.869046 -0.000001 25 H 7.446639 10.546921 19.745915 0.124038 1.047734 0.73365639E+01 0.70315970E+02 1.691974 1.573431 -0.869357 2.471349 0.999000 3.355934 9.211408 0.505023 1.265418 -0.712610 0.011786 0.025839 -0.020743 0.035168 0.010666 0.005966 -0.010769 -0.001959 0.016679 -0.019132 0.005703 0.013429 1.767853 1.794293 0.437738 -0.215985 1.876743 -0.316632 1.632522 -0.000001 26 H 5.624032 9.438351 18.815983 0.127948 1.147429 0.83492294E+01 0.81677534E+02 1.726674 1.628686 -0.911392 2.459023 0.998828 3.230478 8.618385 0.525522 1.191405 -0.732047 -0.012737 0.010419 -0.036941 0.040440 0.005912 0.003465 -0.012368 -0.005560 0.028264 -0.015627 -0.001730 0.017357 1.757653 1.692545 0.075369 0.320711 1.469079 -0.161902 2.111336 -0.000000 27 H 5.310157 7.178473 22.194552 0.131802 1.172666 0.84482274E+01 0.82647138E+02 1.733917 1.624569 -0.933552 2.450069 0.998853 3.194736 8.441823 0.534443 1.171500 -0.737296 -0.021311 -0.030332 0.025373 0.044922 0.008853 0.001593 -0.013794 -0.003693 0.027575 -0.017945 -0.000849 0.018794 1.785520 1.828343 0.459509 -0.148251 1.900029 -0.288708 1.628189 0.000000 28 H 7.240062 8.305757 23.044696 0.129317 1.045724 0.75265331E+01 0.71251210E+02 1.569676 1.501549 -0.911373 2.447846 0.999033 3.143807 8.066754 0.575962 1.123350 -0.748033 0.007591 -0.013862 0.030417 0.034277 0.010080 0.005505 -0.013987 0.001527 0.026610 -0.021291 0.003777 0.017514 1.589608 1.543754 0.098446 0.313626 1.392168 -0.082751 1.832903 -0.000002 29 H 17.258121 8.835643 19.924748 0.433327 0.545937 0.34843273E+01 0.28209767E+02 1.210941 1.182272 -1.153404 2.543379 0.999847 2.031931 5.426060 0.502896 1.504344 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1.642769 1.567072 -0.940949 2.433808 0.998798 3.208301 8.361843 0.555646 1.142505 -0.743484 0.032186 0.014892 -0.006098 0.035985 0.014163 -0.002426 -0.007089 0.026238 0.022694 -0.024073 0.005943 0.018130 1.661780 1.912157 0.263718 0.190373 1.381416 0.088391 1.691766 -0.000001 33 H 7.264755 10.026701 15.332867 0.134295 1.074795 0.75482393E+01 0.71857532E+02 1.637458 1.534345 -0.896431 2.465589 0.998998 3.136267 8.199451 0.550108 1.169585 -0.736928 -0.020461 -0.016069 0.025879 0.036696 0.013684 -0.000867 -0.006558 0.018338 0.018969 -0.020721 0.005557 0.015164 1.689509 1.543850 0.182343 -0.231091 1.409696 -0.257492 2.114982 -0.000001 34 H 6.229010 9.948929 13.261155 0.119475 1.221004 0.89387023E+01 0.88786297E+02 1.787509 1.674720 -1.001639 2.409759 0.998091 3.298378 8.814158 0.524075 1.176633 -0.735674 -0.037496 -0.017508 -0.002551 0.041461 0.011708 -0.005836 -0.007700 0.018109 -0.000182 -0.016148 -0.002736 0.018883 1.835585 2.273042 0.369876 0.177964 1.529938 0.031206 1.703775 0.000000 35 H 10.751434 12.501358 15.720797 0.093320 1.354262 0.10985470E+02 0.11514256E+03 1.924426 1.856265 -1.180750 2.299969 0.995466 3.690582 10.204299 0.496817 1.176232 -0.734112 -0.000159 0.030166 -0.017373 0.034812 0.006045 0.001944 -0.011164 0.011603 -0.013798 -0.016512 0.005093 0.011418 1.975689 1.556470 -0.002956 0.150749 2.228407 -0.193457 2.142190 -0.000000 36 H 11.406348 11.081144 15.905132 0.099671 1.326359 0.10691153E+02 0.11102426E+03 1.895928 1.833832 -0.930785 2.427443 0.997496 3.502540 9.561955 0.500020 1.179575 -0.735410 0.024497 -0.023567 -0.011158 0.035778 0.001687 -0.003145 0.011273 0.005731 -0.028847 -0.017019 0.008132 0.008888 1.935985 1.987603 -0.425131 -0.025381 1.933615 0.179701 1.886737 -0.000000 37 H 10.664521 10.799014 19.415762 0.087522 1.065631 0.81597304E+01 0.81774771E+02 1.819848 1.738015 -1.351742 2.221298 0.991630 4.056700 12.077422 0.440251 1.388233 -0.683846 0.005466 0.006950 0.031064 0.032298 -0.011542 0.001868 0.001510 0.003029 0.017725 -0.014864 0.006114 0.008750 1.906256 1.526639 0.010931 0.149656 1.759004 0.047002 2.433124 -0.000002 38 H 9.682380 10.293608 18.293241 0.094599 1.258245 0.10163018E+02 0.10623581E+03 1.950194 1.878154 -1.202203 2.295345 0.993876 3.882536 11.323982 0.450181 1.301581 -0.703863 -0.031539 -0.014607 -0.009539 0.036042 0.002571 -0.001162 0.009232 -0.002924 -0.047679 -0.019046 0.005958 0.013088 2.022207 2.344603 0.194472 0.225042 1.880775 -0.078483 1.841241 -0.000001 39 H 10.015522 8.586491 19.921997 0.124620 1.040805 0.74603557E+01 0.72731553E+02 1.754328 1.638033 -1.305573 2.262009 0.994375 3.703728 10.692939 0.465828 1.348705 -0.692382 -0.028238 0.011808 0.010096 0.032230 -0.005429 -0.008326 -0.010981 0.003361 -0.001767 -0.016976 0.005975 0.011001 1.836592 2.082633 -0.533066 -0.198263 1.945679 0.027727 1.481464 -0.000001 40 H 10.431266 6.661158 21.052772 0.110965 1.068852 0.79582106E+01 0.77253293E+02 1.666255 1.604849 -0.837783 2.480714 0.999364 3.313911 8.930498 0.519901 1.213624 -0.725570 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0.10672198E+03 1.898248 1.840558 -0.930476 2.422681 0.997791 3.598278 10.075774 0.478576 1.234286 -0.721329 -0.032950 -0.010707 -0.012417 0.036804 0.001638 0.006704 -0.011675 0.012314 -0.022491 -0.018302 0.005580 0.012722 1.945453 2.182368 0.229097 0.198633 1.944290 0.155294 1.709699 -0.000001 44 H 9.785406 13.051128 19.091111 0.085892 1.143105 0.90010518E+01 0.91414614E+02 1.831337 1.768476 -1.118369 2.322541 0.996494 3.871863 11.186263 0.462858 1.302976 -0.702611 0.004259 0.005293 0.032711 0.033409 0.004269 -0.002557 -0.000749 -0.024791 0.026612 -0.017762 0.007707 0.010055 1.892185 1.611486 -0.112654 0.103305 1.745057 0.100440 2.320011 -0.000001 45 H 8.020935 14.615789 19.165396 0.130382 1.123022 0.81450038E+01 0.79643241E+02 1.731169 1.628174 -1.009863 2.406006 0.998186 3.344506 9.089205 0.513224 1.220511 -0.723483 -0.016060 -0.024325 0.014671 0.032632 0.001291 -0.013274 -0.003573 -0.011557 -0.017781 -0.017861 0.005598 0.012263 1.783488 1.501831 0.077820 -0.221937 2.207824 -0.333347 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8.566923 10.707035 0.195341 -0.260685 38.445167 0.47253286E+03 0.11338660E+05 9.855902 7.213137 0.087008 1.978848 0.999830 31.222222 90.565147 0.618200 0.412903 -1.066878 -0.003608 0.010568 0.050918 0.052129 0.054696 -0.008644 0.006429 -0.014397 0.006169 -0.058112 0.003958 0.054154 12.587689 7.260846 2.560363 2.034091 8.563333 3.948780 21.938888 -0.000004 113 C 11.355742 12.726428 26.577336 0.267293 35.233206 0.36122263E+03 0.80910638E+04 9.549733 6.454083 -0.006233 2.012758 0.999581 25.156756 70.113585 0.632339 0.432440 -1.056404 -0.009660 -0.016516 -0.047836 0.051521 0.017335 0.016885 0.040909 -0.015171 0.085873 -0.036715 -0.025462 0.062178 13.404877 8.264193 3.762209 3.813955 9.516285 5.821186 22.434152 0.000000 114 C 12.322161 13.736335 26.687387 -0.234957 38.321967 0.46675901E+03 0.11154724E+05 9.794168 7.151217 0.011711 1.955165 0.999558 30.846366 89.005925 0.623794 0.410864 -1.069254 0.017478 0.020024 0.021965 0.034480 0.027163 -0.031406 -0.012804 0.014665 0.083542 -0.043567 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-0.530566 24.058704 0.35737868E+03 0.78095861E+04 6.626932 5.777499 0.089952 2.136040 0.995576 25.057006 64.187708 0.800247 0.350253 -1.138375 -0.065391 -0.049852 -0.027434 0.086682 0.063149 -0.036753 0.026116 0.068615 -0.126807 -0.088782 -0.006853 0.095635 7.468486 10.835398 -1.185995 -1.007698 6.482764 0.201488 5.087297 0.000002 273 O 8.176023 15.199075 5.790338 -0.406996 23.794657 0.32750401E+03 0.69483789E+04 6.472631 5.529233 0.919625 2.406393 0.998901 24.126808 59.381199 0.824698 0.350062 -1.147359 -0.007934 -0.032931 0.009354 0.035141 0.037573 0.054488 0.039289 -0.106933 0.137661 -0.100994 -0.001583 0.102577 7.273264 6.287380 -1.755067 0.185605 8.982201 -2.974167 6.550210 -0.000002 274 O 14.929657 6.810002 5.621959 -0.231351 33.494548 0.40596568E+03 0.90716831E+04 8.454790 6.231940 0.364880 2.238194 0.998655 23.172227 58.185348 0.764045 0.358747 -1.142418 0.072875 0.084983 -0.139462 0.178836 0.066133 0.119239 0.023432 0.077372 0.274133 -0.132909 -0.050382 0.183292 11.187569 13.412101 5.052832 6.044342 8.530118 3.962633 11.620489 0.000006 275 O 3.774441 10.307798 6.905705 -0.585397 30.393728 0.46755096E+03 0.10869953E+05 7.666293 6.606226 0.567714 2.207010 0.998982 28.102229 72.992703 0.752659 0.350033 -1.144536 -0.016771 -0.021964 -0.008332 0.028864 0.011129 -0.045953 -0.017417 -0.027490 -0.064338 -0.059616 0.009629 0.049987 8.823753 11.233266 4.151905 -0.171814 8.713285 -0.821537 6.524706 0.000004 276 O 3.577233 9.218222 8.793081 -0.580933 29.614844 0.45909465E+03 0.10610767E+05 7.490763 6.524846 0.676672 2.247363 0.999017 27.845031 71.802456 0.762065 0.347752 -1.147921 -0.007921 -0.007273 -0.000797 0.010783 -0.037985 0.038372 0.012912 0.001742 0.145129 -0.073227 0.008042 0.065185 8.382216 9.815085 1.702732 3.304741 6.023774 0.260355 9.307788 0.000004 277 O 17.571257 6.899698 16.722537 -0.580854 31.420752 0.48178444E+03 0.11269122E+05 7.835472 6.703316 0.514487 2.195260 0.998574 27.995409 72.598598 0.748705 0.349750 -1.146396 -0.013215 -0.014638 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0.437588 2.272487 0.999083 22.343660 54.822450 0.816084 0.351953 -1.147799 0.130878 -0.006189 -0.122819 0.179587 -0.114542 -0.012380 -0.021793 -0.141719 -0.249525 -0.110358 -0.066573 0.176931 10.337322 6.933192 -5.267570 1.088821 17.707076 -3.591645 6.371698 0.000008 281 O 10.150143 12.843811 6.976413 -0.412520 25.394511 0.37583520E+03 0.82502067E+04 6.817474 5.956243 0.773727 2.351980 0.997619 24.776585 61.960954 0.788243 0.353980 -1.144552 -0.043182 -0.003155 0.019214 0.047369 -0.011599 0.033944 0.072357 0.024121 -0.021915 -0.090130 0.020264 0.069866 7.724868 7.842446 -2.953497 -0.219531 9.702336 -1.259288 5.629823 -0.000013 282 O 11.980027 12.522153 5.788137 -0.480320 21.944940 0.33006580E+03 0.70736940E+04 6.182033 5.545766 0.329503 2.219199 0.995769 24.460608 62.136371 0.817912 0.349425 -1.138582 -0.063928 -0.042764 -0.029353 0.082324 0.076688 -0.019849 -0.001436 0.112701 -0.020130 -0.092513 -0.009127 0.101640 6.689604 6.419487 1.167710 -0.630642 7.143390 -1.948445 6.505936 0.000002 283 O 13.566405 2.917233 10.078753 -0.191668 31.642350 0.33681759E+03 0.71884143E+04 8.137847 5.641169 0.398836 2.262705 0.999036 22.259795 54.753354 0.810015 0.354303 -1.145157 0.103957 0.047088 -0.139090 0.179918 -0.037668 -0.014718 -0.044087 -0.238697 -0.237807 -0.106798 -0.064845 0.171643 11.171139 6.756888 -5.335266 -0.351831 21.281432 -0.024401 5.475096 0.000006 284 O 20.492944 12.428424 9.522170 -0.530564 24.058553 0.35737574E+03 0.78095031E+04 6.626891 5.777464 0.089942 2.136037 0.995575 25.056959 64.187440 0.800252 0.350252 -1.138377 0.067818 0.046496 0.027435 0.086682 0.071170 0.013296 -0.043082 0.019957 -0.126809 -0.088782 -0.006852 0.095634 7.468438 6.204111 0.340876 -0.124160 11.113940 -1.020106 5.087264 0.000002 285 O 5.457488 13.232871 7.966047 -0.406999 23.794579 0.32750278E+03 0.69483440E+04 6.472606 5.529214 0.919612 2.406387 0.998900 24.126829 59.381152 0.824701 0.350061 -1.147361 0.033758 -0.002773 -0.009353 0.035139 -0.001591 0.054374 0.039447 0.130660 0.137672 -0.100997 -0.001582 0.102579 7.273234 7.674191 -2.212277 -2.766490 7.595329 1.107502 6.550182 -0.000003 286 O 11.310109 4.192134 8.134426 -0.231357 33.494564 0.40596573E+03 0.90716819E+04 8.454779 6.231931 0.364872 2.238190 0.998655 23.172275 58.185408 0.764048 0.358746 -1.142419 -0.103525 -0.042605 0.139464 0.178837 0.076175 0.059590 0.105903 0.016464 0.274127 -0.132908 -0.050382 0.183290 11.187559 12.013832 5.513839 5.655909 9.928398 4.499658 11.620448 0.000005 287 O 6.382167 0.415957 6.850680 -0.585404 30.394096 0.46755796E+03 0.10870159E+05 7.666369 6.606287 0.567730 2.207015 0.998983 28.102318 72.993151 0.752653 0.350034 -1.144535 0.026106 0.009052 0.008334 0.028861 0.000777 -0.030931 -0.038192 0.035349 -0.064333 -0.059619 0.009625 0.049994 8.823849 11.429726 4.087242 -0.834009 8.517058 0.094073 6.524763 0.000004 288 O 7.478704 0.262092 4.963304 -0.580922 29.614654 0.45909079E+03 0.10610655E+05 7.490734 6.524820 0.676619 2.247348 0.999016 27.844900 71.802044 0.762066 0.347752 -1.147921 0.009388 0.005244 0.000798 0.010783 -0.030020 0.024274 0.032397 -0.046569 0.145114 -0.073221 0.008044 0.065177 8.382185 7.408086 2.496253 1.282005 8.430700 3.057050 9.307771 0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000003 The total net atomic charge of the unit cell is -0.000003 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 715382 The rms potential error without charges in kcal/mol is= 6.81828 The rms potential error with partial charges in kcal/mol is= 1.28069 The RRMSE value at monopole order= 0.18783 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.28730 The RRMSE value at monopole order with cloud penetration is= 0.18880 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.38092 The RRMSE value at dipole order= 0.05587 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.38411 The RRMSE value at dipole order with cloud penetration= 0.05634 ****************************************************** 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.