152 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.786800 0.000000 0.000000 }, { 0.000000 13.980600 0.000000 }, { 0.000000 -6.593312 16.648560 }] Zn 7.786883 2.604186 2.935308 0.681719 Zn 8.272936 8.435483 5.502849 0.709926 Zn 2.393483 1.089458 5.388972 0.681719 Zn 2.879536 9.238761 2.821431 0.709926 Zn 2.999917 4.783102 13.713252 0.681719 Zn 2.513864 -1.048195 11.145711 0.709926 Zn 8.393317 6.297830 11.259588 0.681719 Zn 7.907264 -1.851473 13.827129 0.709926 H 10.400633 6.042110 4.501771 0.170080 H 10.182739 5.037705 3.274772 0.166705 H 10.274427 4.470052 4.768148 0.170503 H 5.311420 2.590636 6.421350 0.182888 H 6.746065 2.194253 5.833655 0.173639 H 5.728869 1.050571 6.299815 0.184066 H 10.198919 9.413812 2.197610 0.189391 H 9.420112 8.074291 2.600505 0.179963 H 0.089530 7.986610 1.942887 0.177862 H 7.243336 -5.043465 15.714576 0.186840 H 6.146319 -3.914409 15.426556 0.181108 H 6.217512 1.980620 0.216431 0.167129 H 5.007233 11.632134 3.822509 0.170080 H 4.789339 -1.344061 5.049508 0.166704 H 4.881027 -0.776408 3.556132 0.170503 H 10.704820 1.103008 1.902930 0.182888 H 1.352665 1.499391 2.490625 0.173639 H 0.335469 2.643073 2.024465 0.184066 H 4.805519 8.260432 6.126670 0.189391 H 4.026712 9.599953 5.723775 0.179963 H 5.482930 9.687634 6.381393 0.177862 H 1.849936 2.143797 9.258264 0.186840 H 0.752919 1.014741 9.546284 0.181107 H 0.824112 1.713024 8.107849 0.167129 H 0.386167 1.345178 12.146789 0.170080 H 0.604061 2.349583 13.373788 0.166704 H 0.512373 2.917236 11.880412 0.170503 H 5.475380 4.796652 10.227210 0.182888 H 4.040735 5.193035 10.814905 0.173639 H 5.057931 6.336717 10.348745 0.184066 H 0.587881 -2.026524 14.450950 0.189391 H 1.366688 -0.687003 14.048055 0.179963 H 10.697270 -0.599322 14.705673 0.177862 H 3.543464 12.430753 0.933984 0.186840 H 4.640481 11.301697 1.222004 0.181108 H 4.569288 5.406668 16.432129 0.167129 H 5.779567 -4.244846 12.826051 0.170080 H 5.997461 8.731349 11.599052 0.166704 H 5.905773 8.163696 13.092428 0.170503 H 0.081980 6.284280 14.745630 0.182888 H 9.434135 5.887897 14.157935 0.173639 H 10.451331 4.744215 14.624095 0.184066 H 5.981281 -0.873144 10.521890 0.189390 H 6.760088 -2.212665 10.924785 0.179963 H 5.303870 -2.300346 10.267167 0.177862 H 8.936864 5.243491 7.390296 0.186840 H 10.033881 6.372547 7.102276 0.181108 H 9.962688 5.674264 8.540711 0.167129 C 8.484465 5.358458 4.358094 0.378845 C 9.962473 5.214853 4.213418 -0.537923 C 5.227175 1.885932 4.512426 0.394931 C 5.802328 1.934574 5.883934 -0.546669 C 0.125450 8.552551 3.892600 0.396607 C 10.300100 8.502565 2.543900 -0.562896 C 7.699726 -3.249154 16.563486 0.406988 C 6.745310 -4.294485 16.103153 -0.545564 C 3.091065 12.315786 3.966186 0.378845 C 4.569073 -1.521209 4.110862 -0.537923 C 10.620575 1.807712 3.811854 0.394931 C 0.408928 1.759070 2.440346 -0.546669 C 5.518850 9.121693 4.431680 0.396607 C 4.906700 9.171679 5.780380 -0.562896 C 2.306326 0.349486 8.409354 0.406988 C 1.351910 1.394817 8.869687 -0.545564 C 2.302335 2.028830 12.290466 0.378845 C 0.824327 2.172435 12.435142 -0.537922 C 5.559625 5.501356 12.136134 0.394931 C 4.984472 5.452714 10.764626 -0.546669 C 10.661350 -1.165263 12.755960 0.396608 C 0.486700 -1.115277 14.104660 -0.562896 C 3.087074 10.636442 0.085074 0.406988 C 4.041490 11.681773 0.545407 -0.545564 C 7.695735 -4.928498 12.682374 0.378845 C 6.217727 8.908497 12.537698 -0.537923 C 0.166225 5.579576 12.836706 0.394931 C 10.377872 5.628218 14.208214 -0.546669 C 5.267950 -1.734405 12.216880 0.396607 C 5.880100 -1.784391 10.868180 -0.562896 C 8.480474 7.037802 8.239206 0.406988 C 9.434890 5.992471 7.778873 -0.545564 N 7.860449 6.412389 4.888850 -0.309357 N 6.535938 6.096861 4.892346 -0.101528 N 6.377696 4.912518 4.377406 -0.091055 N 7.591642 4.416221 4.023291 -0.298111 N 5.911059 2.007370 3.369835 -0.275407 N 5.003781 1.890234 2.362264 -0.075710 N 3.826509 1.695899 2.878037 -0.068434 N 3.941065 1.688567 4.232730 -0.281277 N 10.245411 8.502923 5.044847 -0.285358 N 0.390482 8.579675 6.029775 -0.088546 N 1.569803 8.670029 5.483203 -0.059025 N 1.430869 8.653154 4.133504 -0.284070 N 8.154389 3.492416 1.160571 -0.280360 N 8.998780 4.560931 1.139094 -0.063105 N 9.045487 -1.553933 16.584130 -0.071025 N 8.230005 -2.299265 15.785665 -0.273768 N 2.467049 11.261855 3.435430 -0.309357 N 1.142538 11.577383 3.431934 -0.101529 N 0.984296 -1.218874 3.946874 -0.091055 N 2.198242 -0.722577 4.300989 -0.298111 N 0.517659 1.686274 4.954445 -0.275407 N 10.397181 1.803410 5.962016 -0.075710 N 9.219909 1.997745 5.446243 -0.068434 N 9.334465 2.005077 4.091550 -0.281277 N 4.852011 9.171321 3.279433 -0.285358 N 5.783882 9.094569 2.294505 -0.088546 N 6.963203 9.004215 2.841077 -0.059025 N 6.824269 9.021090 4.190776 -0.284070 N 2.760989 0.201228 7.163709 -0.280360 N 3.605380 -0.867287 7.185186 -0.063105 N 3.652087 -1.345735 8.388710 -0.071025 N 2.836605 -0.600403 9.187175 -0.273768 N 2.926351 0.974899 11.759710 -0.309357 N 4.250862 1.290427 11.756214 -0.101528 N 4.409104 2.474770 12.271154 -0.091055 N 3.195158 2.971067 12.625269 -0.298111 N 4.875741 5.379918 13.278725 -0.275407 N 5.783019 5.497054 14.286296 -0.075710 N 6.960291 5.691389 13.770523 -0.068434 N 6.845735 5.698721 12.415830 -0.281277 N 0.541389 -1.115635 11.603713 -0.285358 N 10.396318 -1.192387 10.618785 -0.088546 N 9.216997 -1.282741 11.165357 -0.059025 N 9.355931 -1.265866 12.515056 -0.284070 N 2.632411 3.894872 15.487989 -0.280360 N 1.788020 2.826357 15.509466 -0.063105 N 1.741313 8.941221 0.064430 -0.071025 N 2.556795 9.686553 0.862895 -0.273768 N 8.319751 -3.874567 13.213130 -0.309357 N 9.644262 -4.190095 13.216626 -0.101529 N 9.802504 8.606162 12.701686 -0.091055 N 8.588558 8.109865 12.347571 -0.298111 N 10.269141 5.701014 11.694115 -0.275407 N 0.389619 5.583878 10.686544 -0.075710 N 1.566891 5.389543 11.202317 -0.068434 N 1.452335 5.382211 12.557010 -0.281277 N 5.934789 -1.784033 13.369127 -0.285358 N 5.002918 -1.707281 14.354055 -0.088546 N 3.823597 -1.616927 13.807483 -0.059025 N 3.962531 -1.633802 12.457784 -0.284070 N 8.025811 7.186060 9.484851 -0.280360 N 7.181420 8.254575 9.463374 -0.063105 N 7.134713 8.733023 8.259850 -0.071025 N 7.950195 7.987691 7.461385 -0.273768 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn 7.786883 2.604186 2.935308 0.681719 102.603553 0.20050555E+04 0.64925072E+05 17.743291 14.566913 0.565517 2.010371 0.994585 49.789905 137.177285 0.476629 0.396862 -1.145998 -0.006854 -0.036819 -0.032080 0.049313 -0.001237 0.008877 0.052606 -0.053429 -0.028009 -0.047889 -0.019722 0.067611 20.675284 24.289003 1.328804 0.324045 16.734902 -2.597132 21.001948 -0.000001 2 Zn 8.272936 8.435483 5.502849 0.709926 100.388419 0.19573825E+04 0.63065654E+05 17.608857 14.482230 0.553275 2.013081 0.994323 49.250527 135.805421 0.473110 0.401815 -1.141283 -0.015604 0.077838 0.023045 0.082664 0.015330 -0.026945 0.061172 -0.079866 -0.091784 -0.079803 -0.007250 0.087054 20.488979 24.540739 0.265795 1.708029 15.431473 -2.064813 21.494727 -0.000001 3 Zn 2.393483 1.089458 5.388972 0.681719 102.603559 0.20050556E+04 0.64925078E+05 17.743291 14.566913 0.565517 2.010371 0.994585 49.789907 137.177292 0.476629 0.396862 -1.145998 -0.006854 0.036819 0.032080 0.049313 0.001237 -0.008877 0.052606 -0.053429 -0.028009 -0.047889 -0.019722 0.067611 20.675285 24.289003 -1.328805 -0.324045 16.734902 -2.597132 21.001949 -0.000001 4 Zn 2.879536 9.238761 2.821431 0.709926 100.388426 0.19573827E+04 0.63065660E+05 17.608858 14.482230 0.553275 2.013081 0.994323 49.250529 135.805428 0.473110 0.401815 -1.141283 -0.015604 -0.077838 -0.023045 0.082664 -0.015330 0.026945 0.061172 -0.079866 -0.091783 -0.079803 -0.007250 0.087054 20.488980 24.540738 -0.265796 -1.708030 15.431474 -2.064813 21.494729 -0.000001 5 Zn 2.999917 4.783102 13.713252 0.681719 102.603551 0.20050554E+04 0.64925070E+05 17.743290 14.566912 0.565517 2.010371 0.994585 49.789905 137.177284 0.476629 0.396862 -1.145998 0.006854 0.036819 0.032080 0.049313 -0.001237 0.008877 0.052606 -0.053429 -0.028009 -0.047889 -0.019722 0.067611 20.675284 24.289001 1.328804 0.324045 16.734902 -2.597132 21.001949 -0.000001 6 Zn 2.513864 -1.048195 11.145711 0.709926 100.388415 0.19573824E+04 0.63065649E+05 17.608857 14.482229 0.553275 2.013081 0.994323 49.250526 135.805417 0.473110 0.401815 -1.141283 0.015604 -0.077838 -0.023045 0.082664 0.015330 -0.026945 0.061172 -0.079866 -0.091784 -0.079803 -0.007250 0.087054 20.488979 24.540737 0.265796 1.708029 15.431473 -2.064813 21.494726 -0.000001 7 Zn 8.393317 6.297830 11.259588 0.681719 102.603560 0.20050556E+04 0.64925078E+05 17.743292 14.566913 0.565517 2.010371 0.994585 49.789906 137.177291 0.476629 0.396862 -1.145998 0.006854 -0.036819 -0.032080 0.049313 0.001237 -0.008877 0.052606 -0.053429 -0.028009 -0.047889 -0.019722 0.067611 20.675286 24.289004 -1.328804 -0.324045 16.734903 -2.597133 21.001950 -0.000001 8 Zn 7.907264 -1.851473 13.827129 0.709926 100.388419 0.19573825E+04 0.63065653E+05 17.608857 14.482230 0.553275 2.013081 0.994323 49.250527 135.805421 0.473110 0.401815 -1.141283 0.015604 0.077838 0.023045 0.082664 -0.015330 0.026945 0.061172 -0.079866 -0.091784 -0.079803 -0.007250 0.087054 20.488979 24.540738 -0.265796 -1.708029 15.431474 -2.064813 21.494727 -0.000001 9 H 10.400633 6.042110 4.501771 0.170080 0.976592 0.69404043E+01 0.66346862E+02 1.692774 1.585439 -1.111208 2.368837 0.997602 3.417414 9.719802 0.471764 1.358143 -0.692265 0.010074 0.012662 0.003102 0.016475 0.002138 0.002585 0.001398 0.012822 -0.010084 -0.005622 -0.003440 0.009062 1.754219 1.541688 0.430908 0.095166 2.275638 0.233155 1.445332 -0.000000 10 H 10.182739 5.037705 3.274772 0.166705 1.173271 0.90537863E+01 0.91480404E+02 1.822624 1.740582 -1.250089 2.273845 0.999158 3.579738 10.096385 0.483079 1.254844 -0.713938 0.008851 0.001220 -0.010297 0.013633 0.000069 -0.010007 -0.004075 0.007443 -0.035709 -0.016588 0.002771 0.013817 1.860979 1.524194 -0.045177 -0.172798 1.634448 0.256743 2.424296 0.000000 11 H 10.274427 4.470052 4.768148 0.170503 1.033888 0.77456415E+01 0.75947057E+02 1.745377 1.665818 -1.173723 2.340250 0.996767 3.466770 9.918667 0.464968 1.343474 -0.695588 0.006211 -0.013606 0.009762 0.017861 -0.000044 0.001222 -0.006452 0.003434 -0.005401 -0.007852 0.002420 0.005432 1.787555 1.501273 -0.313212 0.164133 2.207653 -0.368906 1.653740 -0.000000 12 H 5.311420 2.590636 6.421350 0.182888 0.981847 0.73020808E+01 0.69238042E+02 1.581952 1.539853 -0.855607 2.499447 0.999607 3.016763 7.982908 0.530475 1.217707 -0.726400 -0.003698 0.014580 0.009514 0.017798 -0.007595 0.002395 0.006185 0.001561 0.008065 -0.011705 0.003630 0.008076 1.587075 1.507608 -0.179337 -0.236494 1.640537 0.295616 1.613080 0.000001 13 H 6.746065 2.194253 5.833655 0.173639 1.209447 0.88061102E+01 0.88632371E+02 1.868794 1.719635 -1.588305 2.124911 0.995720 3.694443 10.503570 0.483257 1.259272 -0.711142 0.009216 0.006126 0.000986 0.011110 0.003539 -0.001656 0.003968 -0.022460 0.046889 -0.019734 0.002919 0.016815 1.957782 2.747269 0.414961 -0.080999 1.620991 -0.042431 1.505085 -0.000001 14 H 5.728869 1.050571 6.299815 0.184066 1.015281 0.74367640E+01 0.71273403E+02 1.652852 1.579952 -0.922743 2.466114 0.999309 3.131202 8.498569 0.507724 1.258737 -0.716007 0.005792 -0.014598 0.008143 0.017690 -0.003838 0.004556 0.000718 -0.008825 0.012890 -0.009485 0.003384 0.006100 1.681780 1.416077 0.197742 -0.073457 2.059399 -0.368434 1.569863 -0.000001 15 H 10.198919 9.413812 2.197610 0.189391 1.345953 0.10828597E+02 0.11521749E+03 2.088701 1.980458 -1.356586 2.268212 0.994453 3.573446 10.579563 0.423808 1.358283 -0.695100 -0.005681 0.013165 -0.009701 0.017312 -0.006642 0.003658 -0.006341 -0.009394 0.023992 -0.012140 -0.001493 0.013633 2.129280 1.766116 0.042724 -0.005783 2.725829 -0.464202 1.895896 -0.000000 16 H 9.420112 8.074291 2.600505 0.179963 1.177578 0.86653073E+01 0.88075903E+02 1.960215 1.803115 -1.440386 2.217008 0.995255 3.712610 11.098066 0.428291 1.407000 -0.682178 -0.010133 -0.010882 -0.002361 0.015055 0.010093 -0.001948 0.000686 -0.011694 0.027087 -0.016342 0.007083 0.009259 2.055109 2.710681 0.545299 -0.117956 1.869840 -0.068314 1.584806 -0.000000 17 H 0.089530 7.986610 1.942887 0.177862 1.215770 0.94335165E+01 0.97049265E+02 1.941287 1.837539 -1.274226 2.289418 0.997464 3.583320 10.458896 0.443564 1.342242 -0.696611 0.004005 -0.011737 -0.008340 0.014945 -0.006621 0.010543 0.002661 -0.004540 -0.022895 -0.016133 0.004102 0.012031 1.981614 1.962935 -0.181342 -0.484256 1.845404 0.311734 2.136503 0.000000 18 H 7.243336 -5.043465 15.714576 0.186840 0.926543 0.67969058E+01 0.63782859E+02 1.565658 1.519605 -0.751172 2.551519 0.999934 3.046338 8.219667 0.512309 1.274036 -0.712833 0.008009 -0.013279 -0.006847 0.016951 -0.005353 -0.001420 0.004168 0.007445 -0.017833 -0.008409 -0.001743 0.010151 1.581506 1.420414 -0.240178 -0.171165 1.758238 0.314935 1.565868 0.000001 19 H 6.146319 -3.914409 15.426556 0.181108 1.105488 0.83435788E+01 0.83769451E+02 1.861548 1.757472 -1.354169 2.263851 0.994933 3.578780 10.534380 0.439458 1.388212 -0.686419 -0.013675 0.003158 -0.009160 0.016760 0.008517 0.005015 -0.000119 0.006139 0.001688 -0.010228 -0.000261 0.010490 1.916144 1.819045 -0.195907 0.486466 1.639187 -0.292599 2.290200 -0.000001 20 H 6.217512 1.980620 0.216431 0.167129 1.150017 0.82532837E+01 0.81397806E+02 1.782507 1.645969 -1.372877 2.212356 0.998698 3.562622 9.892874 0.504513 1.230972 -0.718137 -0.007894 -0.004113 0.004129 0.009812 0.002797 0.014202 0.003515 -0.008730 -0.019162 -0.018252 0.004469 0.013783 1.856823 1.714422 0.253801 -0.516181 1.536854 -0.301186 2.319193 -0.000000 21 H 5.007233 11.632134 3.822509 0.170080 0.976593 0.69404080E+01 0.66346904E+02 1.692774 1.585439 -1.111208 2.368837 0.997602 3.417415 9.719804 0.471764 1.358143 -0.692265 0.010074 -0.012662 -0.003102 0.016475 -0.002138 -0.002585 0.001398 0.012822 -0.010084 -0.005622 -0.003440 0.009062 1.754219 1.541688 -0.430908 -0.095166 2.275638 0.233155 1.445333 -0.000000 22 H 4.789339 -1.344061 5.049508 0.166704 1.173271 0.90537870E+01 0.91480416E+02 1.822625 1.740582 -1.250089 2.273845 0.999158 3.579738 10.096386 0.483079 1.254845 -0.713938 0.008851 -0.001220 0.010297 0.013633 -0.000069 0.010007 -0.004075 0.007443 -0.035709 -0.016588 0.002771 0.013817 1.860980 1.524194 0.045177 0.172798 1.634448 0.256743 2.424297 0.000000 23 H 4.881027 -0.776408 3.556132 0.170503 1.033889 0.77456470E+01 0.75947119E+02 1.745377 1.665818 -1.173724 2.340250 0.996767 3.466771 9.918668 0.464969 1.343473 -0.695588 0.006211 0.013606 -0.009762 0.017861 0.000044 -0.001222 -0.006452 0.003434 -0.005401 -0.007852 0.002420 0.005432 1.787556 1.501273 0.313212 -0.164133 2.207653 -0.368907 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-1.372877 2.212356 0.998698 3.562622 9.892875 0.504513 1.230972 -0.718137 -0.007894 0.004113 -0.004129 0.009812 -0.002797 -0.014202 0.003515 -0.008730 -0.019162 -0.018252 0.004469 0.013783 1.856824 1.714423 -0.253801 0.516182 1.536855 -0.301186 2.319193 -0.000000 33 H 0.386167 1.345178 12.146789 0.170080 0.976593 0.69404100E+01 0.66346925E+02 1.692774 1.585439 -1.111208 2.368837 0.997602 3.417415 9.719803 0.471764 1.358142 -0.692265 -0.010074 -0.012662 -0.003102 0.016475 0.002138 0.002585 0.001398 0.012822 -0.010084 -0.005622 -0.003440 0.009062 1.754219 1.541688 0.430908 0.095166 2.275638 0.233155 1.445333 -0.000000 34 H 0.604061 2.349583 13.373788 0.166704 1.173271 0.90537874E+01 0.91480417E+02 1.822625 1.740582 -1.250089 2.273845 0.999158 3.579738 10.096385 0.483079 1.254845 -0.713938 -0.008851 -0.001220 0.010297 0.013633 0.000069 -0.010007 -0.004075 0.007443 -0.035709 -0.016588 0.002771 0.013817 1.860980 1.524194 -0.045177 -0.172798 1.634448 0.256743 2.424297 0.000000 35 H 0.512373 2.917236 11.880412 0.170503 1.033888 0.77456430E+01 0.75947075E+02 1.745377 1.665818 -1.173723 2.340251 0.996767 3.466770 9.918667 0.464968 1.343473 -0.695588 -0.006211 0.013606 -0.009762 0.017861 -0.000044 0.001222 -0.006452 0.003434 -0.005401 -0.007852 0.002420 0.005432 1.787556 1.501273 -0.313212 0.164133 2.207653 -0.368907 1.653741 -0.000000 36 H 5.475380 4.796652 10.227210 0.182888 0.981847 0.73020759E+01 0.69237987E+02 1.581952 1.539852 -0.855606 2.499448 0.999607 3.016762 7.982906 0.530475 1.217708 -0.726400 0.003698 -0.014580 -0.009514 0.017798 -0.007595 0.002395 0.006185 0.001561 0.008065 -0.011705 0.003630 0.008076 1.587075 1.507608 -0.179337 -0.236494 1.640536 0.295616 1.613080 0.000001 37 H 4.040735 5.193035 10.814905 0.173639 1.209446 0.88061046E+01 0.88632299E+02 1.868793 1.719634 -1.588305 2.124911 0.995720 3.694442 10.503566 0.483257 1.259272 -0.711142 -0.009216 -0.006126 -0.000986 0.011110 0.003539 -0.001656 0.003968 -0.022460 0.046889 -0.019734 0.002919 0.016815 1.957781 2.747267 0.414960 -0.080999 1.620990 -0.042431 1.505085 -0.000001 38 H 5.057931 6.336717 10.348745 0.184066 1.015281 0.74367639E+01 0.71273402E+02 1.652852 1.579952 -0.922743 2.466114 0.999309 3.131202 8.498569 0.507724 1.258737 -0.716007 -0.005792 0.014598 -0.008143 0.017690 -0.003838 0.004556 0.000718 -0.008825 0.012890 -0.009484 0.003384 0.006100 1.681780 1.416077 0.197742 -0.073456 2.059399 -0.368434 1.569863 -0.000001 39 H 0.587881 -2.026524 14.450950 0.189391 1.345953 0.10828601E+02 0.11521755E+03 2.088702 1.980458 -1.356586 2.268212 0.994453 3.573447 10.579567 0.423808 1.358283 -0.695100 0.005681 -0.013165 0.009701 0.017312 -0.006642 0.003658 -0.006341 -0.009394 0.023992 -0.012140 -0.001493 0.013633 2.129281 1.766117 0.042724 -0.005783 2.725829 -0.464202 1.895896 -0.000000 40 H 1.366688 -0.687003 14.048055 0.179963 1.177578 0.86653051E+01 0.88075878E+02 1.960215 1.803115 -1.440386 2.217008 0.995255 3.712610 11.098067 0.428291 1.407000 -0.682178 0.010133 0.010882 0.002361 0.015055 0.010093 -0.001948 0.000686 -0.011694 0.027087 -0.016342 0.007083 0.009259 2.055109 2.710680 0.545299 -0.117956 1.869840 -0.068314 1.584806 -0.000000 41 H 10.697270 -0.599322 14.705673 0.177862 1.215769 0.94335151E+01 0.97049245E+02 1.941286 1.837539 -1.274226 2.289418 0.997464 3.583320 10.458895 0.443565 1.342241 -0.696611 -0.004005 0.011737 0.008340 0.014944 -0.006621 0.010543 0.002661 -0.004540 -0.022895 -0.016133 0.004102 0.012031 1.981614 1.962935 -0.181342 -0.484256 1.845403 0.311734 2.136503 0.000000 42 H 3.543464 12.430753 0.933984 0.186840 0.926542 0.67969016E+01 0.63782817E+02 1.565658 1.519606 -0.751172 2.551519 0.999934 3.046337 8.219667 0.512308 1.274037 -0.712833 -0.008009 0.013279 0.006847 0.016951 -0.005353 -0.001420 0.004168 0.007445 -0.017833 -0.008409 -0.001743 0.010151 1.581507 1.420414 -0.240178 -0.171165 1.758238 0.314935 1.565868 0.000001 43 H 4.640481 11.301697 1.222004 0.181108 1.105487 0.83435742E+01 0.83769396E+02 1.861548 1.757472 -1.354169 2.263852 0.994933 3.578779 10.534377 0.439458 1.388212 -0.686419 0.013675 -0.003158 0.009160 0.016760 0.008517 0.005015 -0.000119 0.006139 0.001688 -0.010228 -0.000261 0.010490 1.916144 1.819044 -0.195907 0.486466 1.639187 -0.292599 2.290200 -0.000001 44 H 4.569288 5.406668 16.432129 0.167129 1.150016 0.82532791E+01 0.81397751E+02 1.782507 1.645969 -1.372877 2.212357 0.998698 3.562621 9.892871 0.504513 1.230972 -0.718137 0.007894 0.004113 -0.004129 0.009812 0.002797 0.014202 0.003515 -0.008730 -0.019162 -0.018252 0.004469 0.013783 1.856823 1.714422 0.253800 -0.516181 1.536854 -0.301186 2.319192 -0.000000 45 H 5.779567 -4.244846 12.826051 0.170080 0.976593 0.69404087E+01 0.66346909E+02 1.692774 1.585439 -1.111208 2.368837 0.997602 3.417415 9.719803 0.471764 1.358142 -0.692265 -0.010074 0.012662 0.003102 0.016475 -0.002138 -0.002585 0.001398 0.012822 -0.010084 -0.005622 -0.003440 0.009062 1.754219 1.541687 -0.430908 -0.095166 2.275638 0.233155 1.445332 -0.000000 46 H 5.997461 8.731349 11.599052 0.166704 1.173271 0.90537870E+01 0.91480416E+02 1.822625 1.740582 -1.250089 2.273845 0.999158 3.579738 10.096386 0.483079 1.254845 -0.713938 -0.008851 0.001220 -0.010297 0.013633 -0.000069 0.010007 -0.004075 0.007443 -0.035709 -0.016588 0.002771 0.013817 1.860980 1.524194 0.045177 0.172798 1.634448 0.256743 2.424297 0.000000 47 H 5.905773 8.163696 13.092428 0.170503 1.033888 0.77456416E+01 0.75947058E+02 1.745377 1.665818 -1.173723 2.340251 0.996767 3.466770 9.918667 0.464968 1.343474 -0.695588 -0.006211 -0.013606 0.009762 0.017861 0.000044 -0.001222 -0.006452 0.003434 -0.005401 -0.007852 0.002420 0.005432 1.787555 1.501273 0.313212 -0.164133 2.207653 -0.368907 1.653741 -0.000000 48 H 0.081980 6.284280 14.745630 0.182888 0.981846 0.73020724E+01 0.69237948E+02 1.581952 1.539852 -0.855606 2.499448 0.999607 3.016761 7.982904 0.530475 1.217708 -0.726400 0.003698 0.014580 0.009514 0.017798 0.007595 -0.002395 0.006185 0.001561 0.008065 -0.011705 0.003630 0.008076 1.587075 1.507608 0.179337 0.236494 1.640536 0.295616 1.613080 0.000001 49 H 9.434135 5.887897 14.157935 0.173639 1.209447 0.88061108E+01 0.88632369E+02 1.868793 1.719634 -1.588305 2.124911 0.995720 3.694443 10.503566 0.483258 1.259271 -0.711142 -0.009216 0.006126 0.000986 0.011110 -0.003539 0.001656 0.003968 -0.022460 0.046889 -0.019734 0.002919 0.016815 1.957781 2.747267 -0.414960 0.080999 1.620990 -0.042431 1.505085 -0.000001 50 H 10.451331 4.744215 14.624095 0.184066 1.015280 0.74367600E+01 0.71273357E+02 1.652852 1.579952 -0.922743 2.466114 0.999309 3.131201 8.498567 0.507724 1.258737 -0.716007 -0.005792 -0.014598 0.008143 0.017690 0.003838 -0.004556 0.000718 -0.008825 0.012890 -0.009485 0.003384 0.006100 1.681779 1.416077 -0.197742 0.073456 2.059399 -0.368434 1.569863 -0.000001 51 H 5.981281 -0.873144 10.521890 0.189390 1.345953 0.10828603E+02 0.11521759E+03 2.088703 1.980460 -1.356586 2.268212 0.994453 3.573447 10.579571 0.423808 1.358285 -0.695100 0.005681 0.013165 -0.009701 0.017312 0.006642 -0.003658 -0.006341 -0.009394 0.023992 -0.012140 -0.001493 0.013633 2.129282 1.766118 -0.042724 0.005783 2.725832 -0.464203 1.895897 -0.000000 52 H 6.760088 -2.212665 10.924785 0.179963 1.177578 0.86653069E+01 0.88075905E+02 1.960215 1.803115 -1.440386 2.217008 0.995255 3.712610 11.098069 0.428291 1.407001 -0.682178 0.010133 -0.010882 -0.002361 0.015055 -0.010093 0.001948 0.000686 -0.011694 0.027087 -0.016342 0.007083 0.009259 2.055109 2.710682 -0.545299 0.117956 1.869840 -0.068314 1.584806 -0.000000 53 H 5.303870 -2.300346 10.267167 0.177862 1.215770 0.94335163E+01 0.97049264E+02 1.941287 1.837539 -1.274226 2.289418 0.997464 3.583320 10.458897 0.443564 1.342242 -0.696611 -0.004005 -0.011737 -0.008340 0.014944 0.006621 -0.010543 0.002661 -0.004540 -0.022895 -0.016133 0.004102 0.012031 1.981614 1.962935 0.181342 0.484256 1.845404 0.311734 2.136504 0.000000 54 H 8.936864 5.243491 7.390296 0.186840 0.926542 0.67969006E+01 0.63782799E+02 1.565657 1.519605 -0.751172 2.551519 0.999934 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-1.114472 -0.035784 -0.098985 0.037353 0.111686 0.026668 0.002807 0.020600 0.006311 -0.051563 -0.033134 -0.006918 0.040052 10.596199 6.684357 2.011543 1.207718 7.677034 -1.144564 17.427207 -0.000001 134 N 1.788020 2.826357 15.509466 -0.063105 27.360388 0.39139552E+03 0.87321864E+04 7.364246 6.235917 0.791725 2.281320 0.999852 25.563937 65.740351 0.736857 0.372577 -1.123159 0.168874 0.110998 0.190289 0.277576 -0.003592 -0.099682 -0.058932 -0.056959 -0.218595 -0.152165 0.046931 0.105234 8.122154 5.758285 1.819397 0.909594 6.884446 -0.179361 11.723730 0.000000 135 N 1.741313 8.941221 0.064430 -0.071025 27.018336 0.37789120E+03 0.83678344E+04 7.245335 6.092824 0.718622 2.241336 0.999277 25.963592 66.794361 0.750858 0.368385 -1.124911 0.164927 0.234515 -0.056279 0.292174 -0.092998 0.052128 0.089974 0.126935 0.238088 -0.192058 0.072608 0.119450 7.930857 5.993615 2.137299 0.421972 6.855139 -0.420053 10.943816 -0.000000 136 N 2.556795 9.686553 0.862895 -0.273768 37.908312 0.53465583E+03 0.13016307E+05 9.480040 7.508583 0.127017 2.065666 0.996761 28.413065 78.682399 0.636238 0.395433 -1.096315 -0.046284 -0.018238 -0.089309 0.102230 0.018239 0.009257 0.020123 0.007880 -0.043666 -0.027791 -0.006561 0.034352 10.991513 7.153123 2.379762 1.050157 8.425019 -1.430328 17.396398 -0.000000 137 N 8.319751 -3.874567 13.213130 -0.309357 37.020909 0.57722137E+03 0.14327115E+05 9.294955 7.786737 0.087142 2.040214 0.996952 29.241689 81.817048 0.626455 0.393913 -1.097154 0.098100 -0.079203 -0.034792 0.130794 0.018075 0.004526 -0.023130 0.066784 0.004348 -0.049557 0.012253 0.037304 10.390099 9.765162 0.358469 0.245569 14.267723 3.765319 7.137412 -0.000000 138 N 9.644262 -4.190095 13.216626 -0.101529 28.314107 0.43194355E+03 0.99345001E+04 7.592633 6.618697 0.554905 2.179910 0.999869 27.164040 72.277054 0.700225 0.380320 -1.110961 -0.237989 -0.134717 -0.106368 0.293431 -0.116256 -0.079791 -0.063180 -0.030954 0.092568 -0.181409 0.078651 0.102758 8.144114 8.402282 0.385319 0.196716 10.746451 2.103432 5.283608 -0.000000 139 N 9.802504 8.606162 12.701686 -0.091055 28.042986 0.42092579E+03 0.96254066E+04 7.535017 6.531993 0.531135 2.171179 0.999878 27.097459 72.054564 0.704653 0.380117 -1.110342 -0.278062 0.109250 0.016255 0.299196 0.124274 0.049188 -0.015762 -0.157526 0.227920 -0.194626 0.081987 0.112640 8.073569 8.468678 -0.799939 0.341370 10.615279 2.075055 5.136750 -0.000000 140 N 8.588558 8.109865 12.347571 -0.298111 37.619964 0.57919568E+03 0.14430743E+05 9.517063 7.884922 -0.108784 1.980058 0.995756 29.423033 83.276298 0.610720 0.402532 -1.088030 0.066203 0.090858 0.038250 0.118748 0.006598 0.006775 -0.009398 0.071458 -0.000379 -0.038870 0.001513 0.037356 10.697574 10.348654 -1.026927 0.241255 14.395459 4.089968 7.348608 -0.000001 141 N 10.269141 5.701014 11.694115 -0.275407 38.113102 0.53881670E+03 0.13151008E+05 9.509161 7.511094 0.006207 2.020480 0.997022 28.703740 79.745991 0.639133 0.392642 -1.097593 0.097272 0.018182 -0.032521 0.104164 -0.018102 -0.037265 -0.008958 -0.003879 0.099118 -0.049636 -0.002953 0.052589 11.107112 15.793924 -4.287900 2.237855 7.119293 -0.898224 10.408119 -0.000001 142 N 0.389619 5.583878 10.686544 -0.075710 27.413636 0.39185459E+03 0.87622667E+04 7.360498 6.233335 0.705673 2.241897 0.999856 26.088838 67.600652 0.736660 0.371832 -1.121505 0.028458 0.010930 0.274925 0.276610 -0.010913 -0.072474 0.016119 0.033113 -0.397038 -0.155221 0.046435 0.108786 8.022183 9.825362 -1.885302 1.131099 5.061777 -0.488554 9.179411 -0.000001 143 N 1.566891 5.389543 11.202317 -0.068434 26.952179 0.39548117E+03 0.88701690E+04 7.301456 6.286913 0.601536 2.208953 0.999913 26.119939 67.944197 0.728651 0.374783 -1.118481 -0.216063 0.045190 0.177822 0.283454 0.019924 0.111130 -0.020221 -0.157387 0.165749 -0.166266 0.053057 0.113209 7.903333 10.567779 -1.563139 0.593376 5.149032 -0.564203 7.993189 -0.000002 144 N 1.452335 5.382211 12.557010 -0.281277 36.729078 0.52699125E+03 0.12802644E+05 9.294868 7.440459 0.057929 2.038723 0.996869 28.681105 79.730000 0.640004 0.393938 -1.095711 -0.033434 0.001364 -0.104133 0.109377 -0.013566 -0.031006 -0.017866 -0.020141 0.074884 -0.047108 0.004344 0.042763 10.781247 15.863686 -3.710369 1.813746 6.868405 -0.907371 9.611650 -0.000001 145 N 5.934789 -1.784033 13.369127 -0.285358 36.987869 0.53342139E+03 0.12998403E+05 9.341113 7.494947 0.090447 2.052400 0.996386 28.628646 79.709437 0.636485 0.394910 -1.095019 -0.093581 0.016835 0.033917 0.100951 -0.001351 -0.030268 0.001953 -0.000344 0.068368 -0.029194 -0.011329 0.040523 10.759940 15.612633 -2.629000 2.648515 6.096896 -0.770719 10.570290 -0.000000 146 N 5.002918 -1.707281 14.354055 -0.088546 27.926230 0.41660365E+03 0.94992490E+04 7.539414 6.503856 0.444284 2.143006 0.999847 27.076706 71.827554 0.705488 0.380759 -1.110198 -0.022691 0.007667 -0.297276 0.298239 -0.006797 -0.082060 -0.005820 0.028622 -0.520039 -0.196224 0.072082 0.124142 8.084549 10.352530 -1.600237 0.844523 5.004777 -0.438361 8.896340 -0.000002 147 N 3.823597 -1.616927 13.807483 -0.059025 26.656152 0.39241072E+03 0.87920746E+04 7.277345 6.279662 0.622503 2.218859 0.999843 26.040545 67.901369 0.725425 0.376845 -1.115944 0.227692 -0.003576 -0.174154 0.286681 0.009882 0.110351 -0.006390 -0.178980 0.181816 -0.172705 0.059730 0.112975 7.827768 10.719056 -1.372999 0.426746 4.783260 -0.524527 7.980987 -0.000001 148 N 3.962531 -1.633802 12.457784 -0.284070 35.996038 0.52382031E+03 0.12688574E+05 9.120374 7.377316 0.105208 2.048508 0.998216 28.643892 79.146329 0.648978 0.389624 -1.100277 0.034432 0.026193 0.101505 0.110340 -0.018366 -0.031875 -0.013044 -0.025197 0.087030 -0.051422 0.007538 0.043883 10.489637 15.114881 -3.205656 2.138779 6.542374 -1.275878 9.811656 -0.000001 149 N 8.025811 7.186060 9.484851 -0.280360 36.571936 0.50484282E+03 0.12052739E+05 9.066524 7.134108 0.491627 2.180211 0.999200 27.778354 74.896284 0.678613 0.378055 -1.114472 -0.035784 0.098985 -0.037353 0.111686 -0.026668 -0.002807 0.020600 0.006311 -0.051563 -0.033134 -0.006918 0.040052 10.596199 6.684357 -2.011543 -1.207718 7.677034 -1.144564 17.427207 -0.000001 150 N 7.181420 8.254575 9.463374 -0.063105 27.360385 0.39139548E+03 0.87321853E+04 7.364245 6.235916 0.791725 2.281320 0.999852 25.563936 65.740346 0.736857 0.372577 -1.123159 0.168873 -0.110998 -0.190289 0.277576 0.003592 0.099682 -0.058932 -0.056959 -0.218595 -0.152165 0.046931 0.105234 8.122153 5.758284 -1.819397 -0.909594 6.884445 -0.179361 11.723729 0.000000 151 N 7.134713 8.733023 8.259850 -0.071025 27.018330 0.37789110E+03 0.83678316E+04 7.245333 6.092823 0.718623 2.241336 0.999277 25.963590 66.794351 0.750858 0.368385 -1.124911 0.164927 -0.234515 0.056279 0.292174 0.092998 -0.052128 0.089974 0.126935 0.238088 -0.192058 0.072608 0.119450 7.930855 5.993614 -2.137299 -0.421972 6.855138 -0.420053 10.943814 -0.000000 152 N 7.950195 7.987691 7.461385 -0.273768 37.908310 0.53465582E+03 0.13016306E+05 9.480039 7.508582 0.127017 2.065666 0.996761 28.413065 78.682394 0.636238 0.395433 -1.096315 -0.046284 0.018238 0.089309 0.102230 -0.018239 -0.009257 0.020123 0.007880 -0.043667 -0.027791 -0.006561 0.034352 10.991512 7.153122 -2.379762 -1.050157 8.425018 -1.430328 17.396395 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000085 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= 85162 The rms potential error without charges in kcal/mol is= 7.00847 The rms potential error with partial charges in kcal/mol is= 3.03572 The RRMSE value at monopole order= 0.43315 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.01912 The RRMSE value at monopole order with cloud penetration is= 0.43078 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.45616 The RRMSE value at dipole order= 0.06509 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.44684 The RRMSE value at dipole order with cloud penetration= 0.06376 ****************************************************** 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.