54 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 5.032800 0.000000 0.000000 }, { 1.815728 11.027516 0.000000 }, { -2.516431 0.000006 12.427484 }] Cu 1.798132 2.180693 2.821039 0.785405 Cu 0.189579 7.694454 9.606445 0.786718 H 2.868800 6.505134 5.659476 0.132082 H -0.593214 4.527903 10.849194 0.129069 H 2.544547 3.010512 0.032311 0.095508 H 3.955702 5.672555 0.830156 0.134381 H 4.700599 4.162888 2.393533 0.104927 H -0.150968 3.940135 6.350444 0.132152 H -0.651305 5.153162 8.259306 0.098507 H 2.273355 7.638764 7.568338 0.099377 H -0.555467 0.991377 6.768008 0.132739 H 2.831073 10.041657 1.578290 0.128842 H 3.452411 8.524270 -0.032311 0.096001 H 0.531411 0.158802 11.597328 0.134099 H 3.092044 9.676650 10.033951 0.105530 H 3.273297 9.453892 6.077040 0.132970 H 2.772969 10.666918 4.168178 0.097541 H 3.881898 2.125005 4.859146 0.100074 C 1.413878 5.090304 5.773063 0.037102 C 1.808500 4.317275 4.535286 0.554993 C 2.144637 6.215111 6.166518 -0.159809 C -1.076789 4.467252 11.642067 -0.151388 C 1.814846 3.564093 0.195111 0.083070 C 4.701195 5.147645 0.646975 -0.151823 C 2.851439 5.281083 11.853086 0.025715 C 2.406045 6.259223 10.799484 0.583110 C 5.152089 4.233464 1.583013 0.092606 C 0.353302 4.688903 6.573145 -0.150597 C 0.055399 5.428850 7.720699 0.078455 C 1.781023 6.892201 7.312829 0.087885 C 4.838140 10.604063 6.654421 0.036601 C 0.199956 9.831034 7.892198 0.555509 C 3.753173 0.701353 6.260966 -0.159911 C 2.347502 9.981005 0.785417 -0.150534 C 0.206280 9.077857 12.232373 0.081906 C 3.092631 10.661408 11.780509 -0.150303 C 6.275731 10.794836 0.574398 0.024666 C 4.014603 0.745461 1.628000 0.583156 C 3.543529 9.747227 10.844471 0.092086 C 3.777568 10.202661 5.854339 -0.152512 C 3.479671 10.942606 4.706785 0.081670 C 3.389565 1.378442 5.114655 0.086841 N 1.175094 3.450510 1.366526 -0.204276 N 0.742016 6.511752 8.073391 -0.190820 N -0.433467 8.964273 11.060958 -0.204810 N 2.350561 0.997992 4.354093 -0.191850 O 1.046389 3.341339 4.236032 -0.540958 O 3.191100 6.588946 9.906196 -0.575205 O 2.817167 4.632661 3.919131 -0.561624 O 1.203228 6.662830 10.917793 -0.568650 O 4.470643 8.855099 8.191452 -0.541532 O -0.233146 1.075184 2.521288 -0.574781 O 1.208619 10.146422 8.508353 -0.561650 O 2.811787 1.149068 1.509691 -0.568262 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 Cu 1.798132 2.180693 2.821039 0.785405 66.860290 0.11230331E+04 0.31181248E+05 14.095418 11.483016 1.205992 2.300775 0.994478 41.783719 103.555717 0.501019 0.440302 -1.126569 -0.051679 -0.033088 -0.004522 0.061530 -0.013711 -0.052142 0.076793 0.043157 0.036504 -0.091887 -0.009267 0.101154 16.777726 13.403306 -4.566659 0.743135 17.421501 -1.375245 19.508369 0.735884 2 Cu 0.189579 7.694454 9.606445 0.786718 66.813628 0.11220428E+04 0.31147657E+05 14.091944 11.480441 1.192629 2.297454 0.994396 41.755084 103.483060 0.500900 0.440493 -1.126419 -0.051661 -0.032972 0.004784 0.061473 -0.013676 0.051531 -0.076987 0.042546 0.036954 -0.091740 -0.009118 0.100858 16.773501 13.400013 -4.563996 -0.743089 17.417632 1.376239 19.502858 0.734611 3 H 2.868800 6.505134 5.659476 0.132082 1.094662 0.82486412E+01 0.81459278E+02 1.742708 1.673008 -1.110914 2.363020 0.997061 3.445260 9.618991 0.487420 1.272462 -0.711172 0.029816 0.012542 -0.020345 0.038212 0.014201 -0.006301 -0.001096 0.003599 -0.011141 -0.013701 -0.003890 0.017591 1.753170 1.972682 0.220939 -0.353047 1.590634 -0.040684 1.696193 0.000398 4 H -0.593214 4.527903 10.849194 0.129069 1.067028 0.78047099E+01 0.76144322E+02 1.720448 1.630759 -1.164582 2.337726 0.996225 3.464438 9.666805 0.491328 1.277774 -0.709240 0.022107 0.003549 -0.030666 0.037970 -0.010863 -0.009728 0.000589 0.010133 0.015925 -0.015864 -0.000497 0.016360 1.749750 1.673169 0.040495 -0.392076 1.452461 -0.200550 2.123619 0.000337 5 H 2.544547 3.010512 0.032311 0.095508 1.111813 0.80546346E+01 0.79169692E+02 1.765478 1.652443 -0.989766 2.398678 0.998082 3.562953 9.964513 0.490179 1.271272 -0.710456 0.036633 -0.026952 -0.014066 0.047605 -0.013004 -0.013415 0.001753 0.012228 0.013363 -0.018414 -0.003045 0.021459 1.817479 2.081195 -0.553438 -0.064108 1.932593 -0.022357 1.438649 0.000584 6 H 3.955702 5.672555 0.830156 0.134381 1.032956 0.76449723E+01 0.74374906E+02 1.707668 1.634725 -1.029151 2.407543 0.997768 3.390361 9.519110 0.480298 1.310826 -0.703081 -0.031368 0.022403 0.009788 0.039770 -0.011767 -0.010408 0.000137 0.005499 -0.000184 -0.015240 -0.001334 0.016575 1.727328 1.990905 -0.404810 -0.092412 1.712510 -0.040076 1.478569 0.000540 7 H 4.700599 4.162888 2.393533 0.104927 1.083799 0.76831817E+01 0.75968751E+02 1.844656 1.693466 -1.359542 2.229551 0.993803 3.933159 11.691020 0.442557 1.399726 -0.681364 -0.022645 0.002588 0.040670 0.046621 -0.008323 -0.006506 -0.000048 -0.007375 0.017416 -0.013604 0.003385 0.010219 1.927209 1.832700 0.017910 -0.475327 1.477134 -0.183918 2.471793 0.000471 8 H -0.150968 3.940135 6.350444 0.132152 0.953967 0.66886768E+01 0.63313535E+02 1.649547 1.549002 -1.030360 2.405403 0.997396 3.450085 9.744828 0.481011 1.345226 -0.694350 -0.021601 -0.030459 -0.011274 0.039006 0.011697 -0.005330 0.003235 -0.005728 -0.013801 -0.013880 -0.000494 0.014374 1.696524 1.624578 0.407064 0.105022 1.995963 0.314929 1.469030 0.000776 9 H -0.651305 5.153162 8.259306 0.098507 1.133464 0.81601699E+01 0.80300517E+02 1.776546 1.654585 -0.998376 2.397805 0.998016 3.517758 9.776902 0.494740 1.258086 -0.713800 -0.037147 -0.016495 0.023107 0.046754 0.016102 -0.007480 -0.000641 -0.002093 -0.018953 -0.015881 -0.004610 0.020491 1.829253 2.061252 0.179679 -0.530150 1.478591 -0.077365 1.947916 0.000786 10 H 2.273355 7.638764 7.568338 0.099377 1.008024 0.70725756E+01 0.68645071E+02 1.771530 1.634875 -1.350520 2.233295 0.993734 3.930684 11.656864 0.445299 1.417173 -0.677806 0.029627 0.034701 0.011826 0.047136 0.007730 -0.005091 0.004083 -0.002205 -0.010594 -0.011429 0.001849 0.009580 1.850673 1.791117 0.477200 0.136776 2.195019 0.264432 1.565882 0.000726 11 H -0.555467 0.991377 6.768008 0.132739 1.091511 0.82185672E+01 0.81084830E+02 1.739075 1.669756 -1.107543 2.364850 0.997090 3.439623 9.597365 0.488002 1.272158 -0.711244 0.029763 0.012490 0.019941 0.037940 0.014242 0.006321 0.001057 0.003610 -0.010472 -0.013836 -0.003699 0.017535 1.749443 1.968092 0.220084 0.351767 1.587512 0.040491 1.692724 0.000398 12 H 2.831073 10.041657 1.578290 0.128842 1.064831 0.77816081E+01 0.75830322E+02 1.714801 1.625778 -1.145045 2.345516 0.996402 3.459174 9.633043 0.493456 1.273751 -0.710102 0.022121 0.003654 0.031175 0.038400 -0.010803 0.009612 -0.000670 0.010289 0.015768 -0.015743 -0.000545 0.016289 1.743859 1.667608 0.040296 0.389868 1.448180 0.199505 2.115789 0.000337 13 H 3.452411 8.524270 -0.032311 0.096001 1.111521 0.80567597E+01 0.79254088E+02 1.771072 1.657263 -1.015621 2.388835 0.997793 3.566589 10.002690 0.487070 1.278361 -0.708947 0.036717 -0.026719 0.013937 0.047501 -0.012957 0.013298 -0.001727 0.011658 0.013491 -0.018310 -0.002904 0.021214 1.823469 2.088563 -0.556294 0.064454 1.939118 0.022518 1.442727 0.000585 14 H 0.531411 0.158802 11.597328 0.134099 1.036132 0.76735222E+01 0.74719778E+02 1.710767 1.637429 -1.030970 2.406670 0.997781 3.395284 9.536184 0.480069 1.310272 -0.703179 -0.031599 0.022220 -0.010045 0.039914 -0.011761 0.010333 -0.000037 0.005099 -0.000251 -0.015253 -0.001154 0.016408 1.730539 1.995185 -0.406313 0.092785 1.715636 0.040083 1.480795 0.000540 15 H 3.092044 9.676650 10.033951 0.105530 1.085714 0.77001033E+01 0.76178690E+02 1.846576 1.695104 -1.361507 2.228519 0.993820 3.936855 11.705652 0.442427 1.399353 -0.681402 -0.022738 0.002193 -0.040197 0.046235 -0.008257 0.006538 -0.000096 -0.007285 0.017955 -0.013576 0.003205 0.010371 1.929270 1.834704 0.017911 0.476136 1.478441 0.184136 2.474667 0.000470 16 H 3.273297 9.453892 6.077040 0.132970 0.951141 0.66657930E+01 0.63049148E+02 1.647093 1.547019 -1.033361 2.404606 0.997434 3.445020 9.729994 0.480959 1.346390 -0.694130 -0.021286 -0.030291 0.011117 0.038655 0.011697 0.005162 -0.003191 -0.005785 -0.013646 -0.013740 -0.000610 0.014350 1.693842 1.622129 0.405740 -0.104595 1.992305 -0.313958 1.467091 0.000776 17 H 2.772969 10.666918 4.168178 0.097541 1.138154 0.81990814E+01 0.80769089E+02 1.780263 1.657565 -0.991424 2.399686 0.998135 3.524835 9.797668 0.494788 1.256629 -0.714098 -0.037389 -0.016458 -0.023270 0.047013 0.016380 0.007433 0.000541 -0.002311 -0.019341 -0.016108 -0.004664 0.020772 1.833280 2.066450 0.180555 0.532484 1.481158 0.077854 1.952234 0.000786 18 H 3.881898 2.125005 4.859146 0.100074 1.008236 0.70771159E+01 0.68740600E+02 1.775909 1.638504 -1.370873 2.224991 0.993435 3.940113 11.711694 0.443281 1.422559 -0.676765 0.029286 0.034322 -0.011653 0.046599 0.007718 0.004967 -0.004154 -0.002252 -0.010603 -0.011377 0.001810 0.009568 1.855489 1.795746 0.479318 -0.137360 2.201299 -0.265531 1.569421 0.000726 19 C 1.413878 5.090304 5.773063 0.037102 35.327017 0.42383085E+03 0.98300541E+04 9.390251 6.870810 0.068945 2.035764 0.999239 26.487190 73.874156 0.632249 0.417690 -1.071074 -0.011987 0.023276 0.024412 0.035797 -0.004598 0.022978 -0.020750 0.017544 -0.042613 -0.035120 0.000739 0.034381 11.293710 8.928376 1.255176 -2.732882 11.426175 6.036343 13.526578 0.004026 20 C 1.808500 4.317275 4.535286 0.554993 23.545223 0.25884328E+03 0.54138753E+04 7.586782 5.712193 -0.117077 2.012624 0.999130 22.943684 64.851305 0.619491 0.472716 -1.017973 -0.005285 -0.031697 -0.046193 0.056271 -0.044512 0.058252 -0.056866 -0.004759 -0.037511 -0.068355 -0.038120 0.106475 8.870442 7.673397 1.097159 -1.842131 8.801240 3.969850 10.136689 -0.000695 21 C 2.144637 6.215111 6.166518 -0.159809 32.336345 0.43816524E+03 0.10341195E+05 8.857814 7.017147 0.092223 2.003968 0.999608 29.577195 85.728943 0.615827 0.421419 -1.059001 -0.005563 -0.013683 -0.000831 0.014794 0.004324 0.008324 -0.023252 0.015962 -0.001598 -0.029662 0.009113 0.020549 9.916757 8.336284 1.848787 -1.486723 10.611851 4.544905 10.802135 0.004498 22 C -1.076789 4.467252 11.642067 -0.151388 32.188618 0.43656275E+03 0.10285594E+05 8.813184 6.999839 0.035291 1.984431 0.999582 29.471199 85.122114 0.617679 0.420882 -1.060198 0.002099 0.019075 0.012236 0.022759 0.013595 -0.008950 0.020514 0.008154 0.015227 -0.030373 0.009728 0.020646 9.838959 9.329489 -3.175875 -0.188047 9.755757 -4.082337 10.431631 0.004365 23 C 1.814846 3.564093 0.195111 0.083070 26.738064 0.34010044E+03 0.75504828E+04 7.888521 6.241217 0.158940 2.064753 0.999761 26.269273 74.372820 0.642356 0.429500 -1.051700 -0.034627 0.011297 0.034169 0.049942 0.014751 -0.012479 0.034071 -0.006899 -0.075727 -0.050021 0.012873 0.037148 8.804345 8.155263 -2.647338 -0.627083 8.608967 -3.283531 9.648806 -0.000166 24 C 4.701195 5.147645 0.646975 -0.151823 31.916556 0.43134837E+03 0.10123947E+05 8.739732 6.925632 0.151618 2.026045 0.999720 29.188143 83.918283 0.625839 0.416986 -1.063538 0.009528 -0.002108 -0.004163 0.010609 -0.001663 -0.004551 0.019016 0.004737 -0.026789 -0.023449 0.005552 0.017898 9.801954 8.646156 -2.388039 -0.492429 9.090638 -4.437217 11.669069 0.003396 25 C 2.851439 5.281083 11.853086 0.025715 34.707358 0.42554612E+03 0.98715926E+04 9.243196 6.865011 0.108330 2.047699 0.999262 26.489749 73.687366 0.635768 0.415305 -1.073501 0.015192 -0.019870 0.028388 0.037835 0.027317 0.003177 0.021778 0.026155 -0.058064 -0.038039 -0.005421 0.043460 10.998323 9.692473 -3.601732 0.148334 10.827231 -5.536311 12.475265 0.003549 26 C 2.406045 6.259223 10.799484 0.583110 23.686329 0.24592966E+03 0.50822821E+04 7.592822 5.566865 -0.005587 2.056207 0.999440 22.481781 63.323122 0.627215 0.472543 -1.017285 -0.029557 0.039540 -0.037763 0.062154 0.033392 0.021594 0.080723 -0.072910 0.000236 -0.065318 -0.046250 0.111568 8.975441 10.411898 -1.834315 -0.499087 7.601711 -3.551508 8.912712 0.000783 27 C 5.152089 4.233464 1.583013 0.092606 27.657258 0.34951561E+03 0.78588251E+04 8.273996 6.464588 -0.155766 1.973887 0.998057 26.639513 77.377031 0.607531 0.448380 -1.034338 0.040505 -0.011750 -0.024338 0.048694 0.030831 0.002579 0.043238 -0.002891 -0.027129 -0.052031 -0.003305 0.055336 9.352677 8.968337 -2.908731 -0.507137 8.436634 -3.274862 10.653059 -0.001039 28 C 0.353302 4.688903 6.573145 -0.150597 32.848990 0.44309105E+03 0.10464896E+05 8.929010 7.043673 0.120768 2.014550 0.999681 29.315192 84.423398 0.617629 0.419891 -1.062173 -0.002670 0.014185 -0.013167 0.019537 0.005628 0.014340 -0.003101 -0.014719 -0.035058 -0.022751 0.007467 0.015284 10.020289 8.937215 1.256026 -2.716551 9.568651 4.176973 11.555002 0.004518 29 C 0.055399 5.428850 7.720699 0.078455 26.790233 0.33521476E+03 0.74085463E+04 7.877367 6.178334 0.224821 2.088689 0.999744 26.114914 73.555137 0.649001 0.427023 -1.054160 0.028592 0.041999 -0.008166 0.051459 -0.004023 0.012380 -0.034445 0.020880 -0.049209 -0.045286 0.011302 0.033983 8.850628 7.954283 1.593521 -2.021830 8.614887 3.318255 9.982715 -0.000462 30 C 1.781023 6.892201 7.312829 0.087885 27.663955 0.36016801E+03 0.81473247E+04 8.230815 6.532370 -0.097947 1.984930 0.998830 26.831582 77.794400 0.609437 0.444291 -1.038240 -0.030683 -0.036667 0.017275 0.050836 -0.005724 0.026524 -0.034425 0.018564 -0.087816 -0.055588 0.009554 0.046034 9.205819 8.624219 1.605315 -2.206314 9.043351 3.074240 9.949885 -0.001134 31 C 4.838140 10.604063 6.654421 0.036601 35.339740 0.42402829E+03 0.98353140E+04 9.389377 6.870100 0.074923 2.037496 0.999224 26.498634 73.897235 0.632630 0.417410 -1.071305 -0.012016 0.023368 -0.024418 0.035871 -0.004904 -0.023325 0.020714 0.016592 -0.041294 -0.034913 0.000313 0.034600 11.292681 8.926865 1.254384 2.732366 11.425237 -6.036328 13.525941 0.004027 32 C 0.199956 9.831034 7.892198 0.555509 23.542408 0.25878231E+03 0.54121846E+04 7.586252 5.711583 -0.119413 2.011943 0.999097 22.938396 64.830090 0.619524 0.472726 -1.017985 -0.006223 -0.031648 0.046192 0.056339 -0.043326 -0.059359 0.057099 -0.005295 -0.038162 -0.069821 -0.036735 0.106556 8.870062 7.672929 1.097096 1.842268 8.800686 -3.969897 10.136571 -0.000701 33 C 3.753173 0.701353 6.260966 -0.159911 32.353837 0.43845344E+03 0.10349630E+05 8.861974 7.020379 0.088820 2.002756 0.999615 29.582838 85.750211 0.615568 0.421530 -1.058938 -0.006170 -0.013911 0.000744 0.015236 0.003072 -0.008324 0.023259 0.014465 -0.000046 -0.028839 0.007473 0.021366 9.921923 8.337461 1.849140 1.485010 10.619847 -4.550747 10.808462 0.004496 34 C 2.347502 9.981005 0.785417 -0.150534 32.183186 0.43642244E+03 0.10281464E+05 8.814412 7.000858 0.029476 1.982875 0.999570 29.462526 85.093727 0.617350 0.421140 -1.060036 0.001915 0.019099 -0.012100 0.022690 0.013321 0.008631 -0.020597 0.008159 0.013777 -0.030072 0.009523 0.020549 9.840961 9.330753 -3.179611 0.182631 9.761781 4.085336 10.430349 0.004366 35 C 0.206280 9.077857 12.232373 0.081906 26.767692 0.34056959E+03 0.75636386E+04 7.892134 6.242869 0.159181 2.064569 0.999769 26.293116 74.458123 0.642669 0.429135 -1.051905 -0.034975 0.011330 -0.033951 0.050043 0.015086 0.012226 -0.034266 -0.007706 -0.076153 -0.050163 0.012351 0.037812 8.809063 8.162704 -2.652060 0.627214 8.614477 3.283525 9.650008 -0.000166 36 C 3.092631 10.661408 11.780509 -0.150303 31.834517 0.42994790E+03 0.10082346E+05 8.723029 6.912801 0.151759 2.026617 0.999689 29.143037 83.737936 0.626667 0.416796 -1.063716 0.010452 -0.001565 0.004203 0.011374 -0.001596 0.003950 -0.018042 0.005052 -0.024803 -0.022201 0.005474 0.016727 9.782592 8.632358 -2.385225 0.492318 9.072767 4.424821 11.642651 0.003396 37 C 6.275731 10.794836 0.574398 0.024666 34.741326 0.42603695E+03 0.98854609E+04 9.247408 6.867537 0.109859 2.047866 0.999310 26.506747 73.734991 0.635873 0.415132 -1.073653 0.015179 -0.019824 -0.028058 0.037559 0.027648 -0.003164 -0.020721 0.026304 -0.058965 -0.037279 -0.006345 0.043624 11.004140 9.695739 -3.603868 -0.150308 10.834280 5.541518 12.482400 0.003546 38 C 4.014603 0.745461 1.628000 0.583156 23.711860 0.24622759E+03 0.50901592E+04 7.599114 5.570844 -0.008022 2.055084 0.999456 22.496409 63.382350 0.626866 0.472647 -1.017194 -0.029444 0.039114 0.037744 0.061818 0.033693 -0.020781 -0.081138 -0.071373 0.001806 -0.066189 -0.045254 0.111443 8.983348 10.420343 -1.836081 0.499038 7.608496 3.555945 8.921204 0.000781 39 C 3.543529 9.747227 10.844471 0.092086 27.656192 0.34949065E+03 0.78580929E+04 8.273522 6.464083 -0.150691 1.975377 0.998101 26.640139 77.377022 0.607596 0.448342 -1.034363 0.041503 -0.012224 0.025283 0.050111 0.029934 -0.003177 -0.043981 -0.003234 -0.025748 -0.051888 -0.003705 0.055593 9.352149 8.969233 -2.908991 0.508282 8.435685 3.273357 10.651528 -0.001039 40 C 3.777568 10.202661 5.854339 -0.152512 32.915990 0.44431004E+03 0.10501311E+05 8.943093 7.055303 0.118744 2.013528 0.999666 29.350174 84.565755 0.616840 0.420123 -1.061985 -0.001826 0.014195 0.014011 0.020029 0.005745 -0.014677 0.003779 -0.014329 -0.033647 -0.022999 0.008085 0.014914 10.035981 8.951598 1.255766 2.723378 9.581233 -4.183666 11.575113 0.004515 41 C 3.479671 10.942606 4.706785 0.081670 26.692906 0.33366248E+03 0.73652723E+04 7.856547 6.162266 0.228820 2.090764 0.999752 26.056372 73.332100 0.650159 0.426781 -1.054369 0.028197 0.041849 0.008925 0.051245 -0.003843 -0.012228 0.033781 0.020536 -0.044896 -0.043997 0.010729 0.033268 8.826561 7.936767 1.590404 2.019298 8.589285 -3.303568 9.953631 -0.000460 42 C 3.389565 1.378442 5.114655 0.086841 27.664879 0.36018397E+03 0.81473101E+04 8.226820 6.528482 -0.095207 1.985711 0.998768 26.836081 77.791120 0.610218 0.443743 -1.038620 -0.030984 -0.036574 -0.017706 0.051100 -0.006202 -0.026608 0.034332 0.018987 -0.087893 -0.055487 0.009038 0.046449 9.201701 8.619589 1.606946 2.202445 9.042390 -3.073882 9.943124 -0.001127 43 N 1.175094 3.450510 1.366526 -0.204276 36.415572 0.52239311E+03 0.12646914E+05 9.230387 7.432627 0.005559 2.024992 0.999386 27.795665 76.811601 0.637970 0.396569 -1.095294 -0.046605 0.089327 -0.094592 0.138199 0.008063 -0.042887 0.046059 0.017849 -0.035229 -0.070747 0.014042 0.056704 10.409046 10.559198 -3.236899 -1.431814 9.220683 -2.739310 11.447256 0.056127 44 N 0.742016 6.511752 8.073391 -0.190820 35.640830 0.51271982E+03 0.12352487E+05 9.099677 7.367446 -0.059208 2.011188 0.999066 27.463775 75.662531 0.640393 0.396995 -1.095211 0.028924 -0.066719 -0.112181 0.133688 0.011440 0.013878 -0.042397 0.039083 -0.127577 -0.071058 0.027028 0.044030 10.226596 10.059756 2.314853 -2.160750 10.316414 2.919548 10.303618 0.062338 45 N -0.433467 8.964273 11.060958 -0.204810 36.454655 0.52304855E+03 0.12667550E+05 9.238797 7.438701 0.001954 2.023823 0.999345 27.815347 76.896292 0.637488 0.396719 -1.095121 -0.046017 0.088974 0.095215 0.138202 0.008436 0.043036 -0.045997 0.017627 -0.034189 -0.070844 0.014208 0.056635 10.418988 10.570763 -3.240595 1.434971 9.228848 2.741046 11.457353 0.056137 46 N 2.350561 0.997992 4.354093 -0.191850 35.708725 0.51395623E+03 0.12390205E+05 9.112305 7.377346 -0.061183 2.010051 0.999090 27.496755 75.787067 0.639806 0.397105 -1.095093 0.029512 -0.066384 0.111942 0.133450 0.010407 -0.014089 0.042294 0.038988 -0.125294 -0.070417 0.027152 0.043265 10.241215 10.074029 2.317748 2.164727 10.331217 -2.924648 10.318398 0.062371 47 O 1.046389 3.341339 4.236032 -0.540958 41.714854 0.64085544E+03 0.16117089E+05 9.686565 7.947033 0.093159 2.078097 0.995402 28.158806 76.010581 0.659020 0.369557 -1.129384 0.014218 0.025302 -0.016338 0.033305 0.015290 0.030316 0.019836 -0.044747 -0.057101 -0.046709 -0.002766 0.049476 11.056052 8.903733 2.527992 0.881622 13.532897 4.688868 10.731527 0.068973 48 O 3.191100 6.588946 9.906196 -0.575205 42.997867 0.65415605E+03 0.16533642E+05 9.840272 8.056785 0.117547 2.077493 0.994756 28.664411 77.527449 0.651247 0.372112 -1.127621 -0.022631 -0.001933 0.000414 0.022717 0.059675 -0.037573 0.038669 -0.028181 0.072917 -0.097078 0.042093 0.054986 11.141442 13.312914 2.319304 -4.693392 7.810032 -2.575735 12.301380 -0.000882 49 O 2.817167 4.632661 3.919131 -0.561624 31.936033 0.50347473E+03 0.11898857E+05 7.900620 6.920274 0.808250 2.300184 0.997975 27.675912 71.984349 0.726571 0.356698 -1.141537 -0.010033 -0.001188 0.006075 0.011789 -0.031756 -0.015337 -0.091045 0.123665 -0.031306 -0.133392 0.057071 0.076321 8.421396 10.484686 1.014779 -3.472232 6.028920 0.178380 8.750582 -0.000206 50 O 1.203228 6.662830 10.917793 -0.568650 45.469902 0.66169138E+03 0.16755598E+05 10.165946 8.009243 0.122925 2.070305 0.997614 28.723426 77.511308 0.665339 0.363545 -1.135319 0.028989 0.005206 -0.016016 0.033526 -0.027210 0.021810 0.035493 0.038627 -0.088595 -0.066016 0.017699 0.048317 11.884412 17.440537 -5.447462 1.607053 9.980631 -1.856949 8.232067 0.052098 51 O 4.470643 8.855099 8.191452 -0.541532 41.662094 0.63985460E+03 0.16084239E+05 9.675097 7.938180 0.100904 2.080521 0.995564 28.143615 75.929944 0.659774 0.369311 -1.129670 0.013604 0.025013 0.016195 0.032757 0.015532 -0.030601 -0.020204 -0.044712 -0.057184 -0.047009 -0.002968 0.049977 11.042471 8.892924 2.525411 -0.881238 13.516184 -4.682165 10.718306 0.068851 52 O -0.233146 1.075184 2.521288 -0.574781 42.950507 0.65322386E+03 0.16504158E+05 9.833669 8.051337 0.113283 2.076811 0.994641 28.644246 77.458418 0.651433 0.372139 -1.127603 -0.022064 -0.001340 -0.000155 0.022105 0.059321 0.037660 -0.039238 -0.027442 0.070839 -0.096876 0.041762 0.055114 11.133854 13.301549 2.318207 4.690352 7.805370 2.575110 12.294644 -0.000876 53 O 1.208619 10.146422 8.508353 -0.561650 31.938579 0.50351015E+03 0.11899808E+05 7.900558 6.920126 0.811159 2.301039 0.997997 27.679129 71.991165 0.726647 0.356657 -1.141579 -0.009383 -0.001601 -0.005927 0.011213 -0.031689 0.015013 0.091580 0.122727 -0.031317 -0.133539 0.057319 0.076220 8.421424 10.484571 1.014313 3.472683 6.028534 -0.178870 8.751168 -0.000208 54 O 2.811787 1.149068 1.509691 -0.568262 45.408417 0.66062436E+03 0.16721558E+05 10.156563 8.002517 0.122624 2.070757 0.997618 28.703414 77.436924 0.665662 0.363521 -1.135357 0.028490 0.005838 0.016281 0.033329 -0.026950 -0.021683 -0.035524 0.038128 -0.088747 -0.065846 0.017877 0.047969 11.872551 17.422692 -5.441283 -1.605689 9.970286 1.855115 8.224676 0.052062 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.999793 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= 8986 The rms potential error without charges in kcal/mol is= 2.76108 The rms potential error with partial charges in kcal/mol is= 0.36803 The RRMSE value at monopole order= 0.13329 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.35665 The RRMSE value at monopole order with cloud penetration is= 0.12917 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30918 The RRMSE value at dipole order= 0.11198 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29304 The RRMSE value at dipole order with cloud penetration= 0.10613 ****************************************************** 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.