64 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 3.552100 0.000000 0.000000 }, { -1.197217 12.942445 0.000000 }, { 0.000000 0.000000 15.866500 }] Cu 2.005048 6.526875 6.704231 0.940982 Cu 1.527277 12.886792 14.637481 0.940914 Cu 0.349835 6.415570 9.162269 0.940948 Cu 0.827606 0.055653 1.229019 0.940962 H 2.010972 4.756349 8.171248 0.409273 H -0.032265 1.220473 5.961044 0.136418 H 0.180291 4.337013 3.460484 0.130439 H -0.610264 12.798784 4.225249 0.094561 H 0.798882 2.891342 1.799261 0.103045 H 2.718570 1.714874 0.237998 0.409244 H 1.209706 5.250750 13.894294 0.136488 H 0.997150 2.134209 11.393734 0.130454 H 0.590488 6.614884 12.158499 0.094582 H 0.378559 3.579880 9.732511 0.103027 H 0.343911 8.186096 7.695253 0.409274 H 2.387148 11.721972 9.905456 0.136466 H 2.174592 8.605432 12.406016 0.130461 H 2.965147 0.143661 11.641251 0.094586 H 1.556001 10.051103 14.067239 0.103077 H -0.363687 11.227571 15.628502 0.409259 H 1.145177 7.691695 1.972206 0.136447 H 1.357733 10.808236 4.472766 0.130440 H 1.764395 6.327561 3.708001 0.094573 H 1.976324 9.362565 6.133989 0.103000 C 3.005368 3.852189 5.994998 0.573249 C -0.034336 2.940135 4.894181 0.037132 C 0.116392 1.579496 5.116946 -0.146636 C 0.242872 3.426253 3.636919 -0.158132 C 0.489870 0.767616 4.067060 0.078420 C 0.612956 2.551215 2.643835 0.087653 C 1.724174 2.619033 13.928248 0.573234 C 1.211778 3.531087 12.827431 0.037267 C 1.061050 4.891727 13.050196 -0.146553 C 0.934570 3.044969 11.570169 -0.158122 C 0.687572 5.703606 12.000310 0.078375 C 0.564485 3.920008 10.577085 0.087609 C -0.650485 9.090256 9.871502 0.573225 C 2.389219 10.002310 10.972319 0.037138 C 2.238491 11.362949 10.749554 -0.146636 C 2.112011 9.516192 12.229581 -0.158120 C 1.865013 12.174829 11.799440 0.078416 C 1.741927 10.391230 13.222665 0.087700 C 0.630709 10.323412 1.938252 0.573260 C 1.143105 9.411358 3.039069 0.037278 C 1.293833 8.050718 2.816304 -0.146554 C 1.420313 9.897476 4.296331 -0.158127 C 1.667311 7.238839 3.866190 0.078361 C 1.790398 9.022437 5.289415 0.087573 N 0.718062 1.226814 2.837882 -0.218919 N 0.459379 5.244408 10.771132 -0.218961 N 1.636821 11.715631 13.028618 -0.218890 N 1.895504 7.698037 5.095368 -0.218985 O 1.948790 5.566804 8.384176 -0.925304 O 2.954480 5.081980 5.691790 -0.603204 O 2.664050 3.337209 7.066939 -0.538774 O 2.780752 0.904418 0.450926 -0.925336 O 1.775061 1.389242 13.625040 -0.603373 O 2.065491 3.134013 15.000189 -0.539044 O 0.406093 7.375641 7.482324 -0.925292 O -0.599597 7.860465 10.174710 -0.603193 O -0.309167 9.605236 8.799561 -0.538667 O -0.425869 12.038027 15.415574 -0.925360 O 0.579822 11.553203 2.241460 -0.603423 O 0.289392 9.808432 0.866311 -0.539204 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 2.005048 6.526875 6.704231 0.940982 53.243469 0.99784314E+03 0.26954879E+05 12.204352 10.863247 0.927686 2.254583 0.993093 39.288267 96.700532 0.511261 0.443495 -1.122191 0.010847 -0.031806 0.092215 0.098147 -0.056240 -0.049221 0.006352 0.032344 0.033775 -0.072834 -0.008348 0.081183 13.705109 13.856215 -2.502206 -0.874931 11.715810 -1.829283 15.543302 0.716676 2 Cu 1.527277 12.886792 14.637481 0.940914 53.245352 0.99789398E+03 0.26956708E+05 12.204899 10.863763 0.927548 2.254526 0.993093 39.288851 96.704100 0.511230 0.443514 -1.122174 -0.010882 0.031836 0.092243 0.098187 -0.056264 0.049224 -0.006316 0.032292 0.033849 -0.072881 -0.008292 0.081173 13.705684 13.856978 -2.502369 0.875032 11.716204 1.829069 15.543869 0.716558 3 Cu 0.349835 6.415570 9.162269 0.940948 53.245403 0.99788646E+03 0.26956433E+05 12.204845 10.863651 0.927611 2.254545 0.993094 39.288894 96.703839 0.511238 0.443508 -1.122178 -0.010861 0.031800 -0.092217 0.098149 -0.056269 -0.049237 0.006336 0.032331 0.033823 -0.072880 -0.008323 0.081203 13.705695 13.856892 -2.502346 -0.874991 11.716259 -1.829308 15.543933 -0.716625 4 Cu 0.827606 0.055653 1.229019 0.940962 53.242029 0.99781903E+03 0.26954170E+05 12.204426 10.863377 0.927575 2.254551 0.993094 39.287325 96.699333 0.511238 0.443516 -1.122173 0.010859 -0.031862 -0.092218 0.098170 -0.056286 0.049244 -0.006281 0.032292 0.033858 -0.072926 -0.008260 0.081186 13.705121 13.856346 -2.502248 0.874978 11.715802 1.829032 15.543216 -0.716611 5 H 2.010972 4.756349 8.171248 0.409273 0.404264 0.25559407E+01 0.19968832E+02 1.120839 1.114216 -1.536345 2.300973 0.997211 2.737826 8.233269 0.430413 1.821458 -0.613168 -0.000788 -0.017564 0.002321 0.017734 0.004497 0.000182 -0.007358 0.002411 -0.002395 -0.009229 0.001088 0.008142 1.128695 1.045547 -0.052713 -0.042495 1.195261 0.095568 1.145276 -0.000000 6 H -0.032265 1.220473 5.961044 0.136418 0.999454 0.74344437E+01 0.70842993E+02 1.581633 1.544312 -0.941046 2.446365 0.999013 3.182620 8.455369 0.534324 1.202964 -0.728281 -0.003413 -0.015839 0.036064 0.039537 0.000361 -0.000730 -0.013199 -0.019998 0.015410 -0.012601 -0.006950 0.019550 1.565171 1.341226 0.025883 -0.113165 1.468923 -0.166617 1.885363 -0.000326 7 H 0.180291 4.337013 3.460484 0.130439 0.932225 0.66734287E+01 0.62612328E+02 1.576232 1.511872 -0.856959 2.480902 0.999454 3.289983 9.004579 0.508256 1.284436 -0.708266 -0.001834 0.036511 -0.007026 0.037226 -0.000731 -0.002275 -0.010091 -0.019900 0.012802 -0.012689 -0.003628 0.016317 1.596096 1.329745 -0.050427 -0.027329 2.144892 0.020687 1.313650 -0.000167 8 H -0.610264 12.798784 4.225249 0.094561 1.063933 0.75832911E+01 0.73698195E+02 1.738760 1.621796 -0.988964 2.404459 0.997524 3.576482 10.068837 0.484553 1.300667 -0.703756 0.005183 -0.044262 0.012168 0.046196 -0.001344 -0.002487 -0.010751 -0.025025 0.021467 -0.016644 -0.002203 0.018847 1.792220 1.437468 -0.119572 -0.018615 2.556504 -0.041745 1.382687 -0.000455 9 H 0.798882 2.891342 1.799261 0.103045 1.031749 0.75270877E+01 0.72940768E+02 1.702625 1.617333 -0.931304 2.441837 0.998210 3.468833 9.718856 0.485020 1.303176 -0.704143 0.007758 0.022836 -0.043526 0.049761 -0.000733 -0.003580 -0.007415 -0.022488 0.008484 -0.013704 -0.000889 0.014592 1.726346 1.456517 0.049744 -0.207550 1.443424 -0.127092 2.279098 -0.000280 10 H 2.718570 1.714874 0.237998 0.409244 0.404246 0.25557791E+01 0.19967219E+02 1.120806 1.114183 -1.536270 2.301010 0.997213 2.737736 8.232879 0.430419 1.821465 -0.613168 0.000784 0.017566 0.002313 0.017735 0.004496 -0.000179 0.007356 0.002408 -0.002393 -0.009225 0.001084 0.008141 1.128661 1.045515 -0.052711 0.042493 1.195230 -0.095568 1.145239 -0.000001 11 H 1.209706 5.250750 13.894294 0.136488 0.999294 0.74329767E+01 0.70826311E+02 1.581551 1.544230 -0.941055 2.446417 0.999014 3.182303 8.454674 0.534296 1.203074 -0.728256 0.003409 0.015832 0.036079 0.039547 0.000365 0.000725 0.013204 -0.019991 0.015401 -0.012595 -0.006958 0.019553 1.565091 1.341159 0.025883 0.113158 1.468844 0.166612 1.885270 -0.000321 12 H 0.997150 2.134209 11.393734 0.130454 0.932273 0.66738897E+01 0.62617984E+02 1.576304 1.511939 -0.857188 2.480793 0.999453 3.290119 9.005164 0.508236 1.284460 -0.708260 0.001831 -0.036510 -0.007011 0.037222 -0.000728 0.002272 0.010094 -0.019895 0.012792 -0.012683 -0.003634 0.016317 1.596171 1.329801 -0.050431 0.027332 2.145004 -0.020695 1.313707 -0.000170 13 H 0.590488 6.614884 12.158499 0.094582 1.063867 0.75827036E+01 0.73690686E+02 1.738654 1.621707 -0.988721 2.404573 0.997526 3.576292 10.068013 0.484580 1.300625 -0.703765 -0.005187 0.044260 0.012188 0.046199 -0.001347 0.002488 0.010753 -0.025028 0.021482 -0.016649 -0.002202 0.018850 1.792104 1.437392 -0.119559 0.018613 2.556304 0.041746 1.382617 -0.000449 14 H 0.378559 3.579880 9.732511 0.103027 1.031880 0.75283064E+01 0.72955350E+02 1.702740 1.617439 -0.931284 2.441816 0.998209 3.469105 9.719724 0.485017 1.303136 -0.704150 -0.007760 -0.022845 -0.043515 0.049756 -0.000732 0.003580 0.007415 -0.022501 0.008472 -0.013708 -0.000890 0.014598 1.726465 1.456611 0.049747 0.207571 1.443516 0.127096 2.279268 -0.000278 15 H 0.343911 8.186096 7.695253 0.409274 0.404262 0.25559202E+01 0.19968609E+02 1.120831 1.114208 -1.536308 2.300992 0.997212 2.737795 8.233133 0.430417 1.821447 -0.613169 0.000786 0.017565 -0.002323 0.017736 0.004496 0.000182 -0.007357 0.002409 -0.002398 -0.009228 0.001087 0.008141 1.128686 1.045540 -0.052712 -0.042494 1.195252 0.095567 1.145267 0.000004 16 H 2.387148 11.721972 9.905456 0.136466 0.999341 0.74333718E+01 0.70830210E+02 1.581512 1.544198 -0.940954 2.446426 0.999014 3.182403 8.454633 0.534345 1.202961 -0.728281 0.003411 0.015841 -0.036069 0.039542 0.000362 -0.000729 -0.013201 -0.019997 0.015417 -0.012601 -0.006951 0.019552 1.565052 1.341135 0.025880 -0.113151 1.468815 -0.166596 1.885205 0.000321 17 H 2.174592 8.605432 12.406016 0.130461 0.932168 0.66729038E+01 0.62606142E+02 1.576166 1.511813 -0.856947 2.480921 0.999454 3.289838 9.004077 0.508267 1.284436 -0.708267 0.001834 -0.036512 0.007029 0.037228 -0.000731 -0.002273 -0.010093 -0.019898 0.012805 -0.012688 -0.003631 0.016318 1.596028 1.329695 -0.050424 -0.027327 2.144787 0.020683 1.313601 0.000173 18 H 2.965147 0.143661 11.641251 0.094586 1.063916 0.75831444E+01 0.73696367E+02 1.738733 1.621773 -0.988936 2.404475 0.997524 3.576439 10.068668 0.484559 1.300655 -0.703758 -0.005183 0.044261 -0.012172 0.046196 -0.001345 -0.002486 -0.010752 -0.025026 0.021474 -0.016645 -0.002203 0.018848 1.792191 1.437450 -0.119568 -0.018615 2.556451 -0.041745 1.382671 0.000452 19 H 1.556001 10.051103 14.067239 0.103077 1.031647 0.75261749E+01 0.72930079E+02 1.702556 1.617269 -0.931373 2.441837 0.998210 3.468642 9.718358 0.485012 1.303231 -0.704132 -0.007756 -0.022839 0.043535 0.049770 -0.000733 -0.003578 -0.007415 -0.022487 0.008482 -0.013702 -0.000889 0.014592 1.726276 1.456461 0.049742 -0.207538 1.443369 -0.127090 2.278998 0.000283 20 H -0.363687 11.227571 15.628502 0.409259 0.404213 0.25555167E+01 0.19964737E+02 1.120767 1.114144 -1.536332 2.300999 0.997213 2.737637 8.232602 0.430414 1.821524 -0.613161 -0.000786 -0.017561 -0.002306 0.017730 0.004498 -0.000180 0.007357 0.002418 -0.002396 -0.009230 0.001088 0.008142 1.128622 1.045479 -0.052708 0.042490 1.195187 -0.095563 1.145198 0.000001 21 H 1.145177 7.691695 1.972206 0.136447 0.999423 0.74342339E+01 0.70841476E+02 1.581705 1.544375 -0.941213 2.446329 0.999013 3.182555 8.455608 0.534262 1.203097 -0.728250 -0.003409 -0.015826 -0.036077 0.039543 0.000364 0.000725 0.013204 -0.019992 0.015391 -0.012594 -0.006958 0.019552 1.565244 1.341276 0.025886 0.113177 1.468983 0.166636 1.885472 0.000323 22 H 1.357733 10.808236 4.472766 0.130440 0.932276 0.66739271E+01 0.62618535E+02 1.576324 1.511956 -0.857242 2.480771 0.999452 3.290138 9.005283 0.508226 1.284482 -0.708256 -0.001830 0.036512 0.007005 0.037223 -0.000728 0.002272 0.010093 -0.019895 0.012788 -0.012683 -0.003634 0.016316 1.596191 1.329815 -0.050433 0.027333 2.145039 -0.020695 1.313720 0.000168 23 H 1.764395 6.327561 3.708001 0.094573 1.063888 0.75829021E+01 0.73693132E+02 1.738680 1.621730 -0.988726 2.404566 0.997526 3.576357 10.068247 0.484576 1.300627 -0.703765 0.005187 -0.044260 -0.012190 0.046200 -0.001347 0.002488 0.010753 -0.025029 0.021480 -0.016649 -0.002201 0.018850 1.792131 1.437412 -0.119562 0.018613 2.556349 0.041744 1.382634 0.000457 24 H 1.976324 9.362565 6.133989 0.103000 1.031944 0.75288798E+01 0.72962101E+02 1.702789 1.617484 -0.931236 2.441820 0.998209 3.469225 9.720055 0.485019 1.303109 -0.704156 0.007761 0.022848 0.043510 0.049753 -0.000732 0.003580 0.007416 -0.022504 0.008473 -0.013710 -0.000889 0.014599 1.726514 1.456650 0.049748 0.207579 1.443556 0.127099 2.279337 0.000286 25 C 3.005368 3.852189 5.994998 0.573249 21.796329 0.26480414E+03 0.56029918E+04 7.390025 5.896577 -0.275976 1.964035 0.998166 23.375202 67.742095 0.587901 0.492387 -1.001746 -0.012592 0.056207 0.039742 0.069980 0.013476 0.043010 0.006270 0.110064 -0.076489 -0.044406 -0.041890 0.086296 8.370103 5.534306 -1.384262 -2.069469 10.119996 2.490792 9.456008 0.000760 26 C -0.034336 2.940135 4.894181 0.037132 33.131494 0.45683332E+03 0.10879926E+05 9.252207 7.307481 -0.354333 1.902274 0.998122 27.494146 79.695943 0.586718 0.438338 -1.050068 0.020591 -0.022865 -0.028573 0.041990 0.019120 0.022363 -0.013147 0.025275 -0.052866 -0.039515 0.003631 0.035884 10.751790 6.723204 -2.398304 -2.815288 13.407849 4.705545 12.124317 0.007284 27 C 0.116392 1.579496 5.116946 -0.146636 29.915370 0.44345734E+03 0.10512190E+05 8.479981 7.134748 -0.068669 1.957978 0.999071 29.555418 86.245885 0.600244 0.430464 -1.051927 0.007055 0.009681 -0.000045 0.011979 0.010121 0.016118 -0.023312 0.017303 -0.001512 -0.035589 0.012245 0.023344 9.131761 5.757408 -1.502042 -1.546682 11.973340 2.859058 9.664536 -0.002523 28 C 0.242872 3.426253 3.636919 -0.158132 30.124977 0.44451031E+03 0.10536809E+05 8.496942 7.113499 0.051791 1.995197 0.999385 29.517397 85.957746 0.605289 0.426890 -1.054781 0.001719 -0.000490 0.007737 0.007941 0.008839 0.015668 -0.013937 -0.008051 -0.033891 -0.028850 0.012081 0.016770 9.301543 5.929293 -1.229015 -2.123318 10.933857 3.349748 11.041478 -0.002874 29 C 0.489870 0.767616 4.067060 0.078420 25.298664 0.34967678E+03 0.78397893E+04 7.671890 6.383951 0.018268 2.019388 0.999280 26.688215 76.651513 0.625065 0.437063 -1.044099 0.000744 0.030285 -0.038275 0.048813 0.007885 0.015125 -0.032224 0.018643 -0.074193 -0.049954 0.023146 0.026808 8.296338 5.175623 -1.148914 -1.445757 10.591161 1.900213 9.122229 0.000065 30 C 0.612956 2.551215 2.643835 0.087653 24.887925 0.34025659E+03 0.75699087E+04 7.585008 6.291518 0.148513 2.070832 0.999176 26.184597 74.696718 0.631083 0.436250 -1.045519 -0.008220 -0.041268 0.022265 0.047606 0.010848 0.020134 -0.036101 0.037314 -0.018165 -0.053438 0.018958 0.034480 8.317295 5.186868 -0.960723 -1.662065 9.685900 2.606474 10.079116 0.000591 31 C 1.724174 2.619033 13.928248 0.573234 21.794424 0.26477744E+03 0.56023011E+04 7.389667 5.896324 -0.276049 1.964042 0.998162 23.374350 67.739466 0.587906 0.492394 -1.001740 0.012551 -0.056233 0.039751 0.069998 0.013449 -0.042990 -0.006341 0.110068 -0.076471 -0.044464 -0.041818 0.086282 8.369667 5.534065 -1.384142 2.069357 10.119338 -2.490563 9.455598 0.000760 32 C 1.211778 3.531087 12.827431 0.037267 33.128493 0.45678236E+03 0.10878472E+05 9.251971 7.307306 -0.354586 1.902219 0.998123 27.492403 79.691498 0.586693 0.438366 -1.050045 -0.020627 0.022852 -0.028540 0.041979 0.019155 -0.022413 0.013191 0.025393 -0.052976 -0.039612 0.003635 0.035978 10.751523 6.723043 -2.398221 2.815258 13.407330 -4.705410 12.124196 0.007271 33 C 1.061050 4.891727 13.050196 -0.146553 29.912557 0.44340665E+03 0.10510688E+05 8.479532 7.134404 -0.068834 1.957971 0.999069 29.553135 86.237977 0.600251 0.430472 -1.051923 -0.007089 -0.009690 -0.000003 0.012007 0.010116 -0.016132 0.023272 0.017352 -0.001583 -0.035568 0.012235 0.023333 9.131254 5.757106 -1.501925 1.546595 11.972538 -2.858810 9.664119 -0.002506 34 C 0.934570 3.044969 11.570169 -0.158122 30.125649 0.44451754E+03 0.10537053E+05 8.497151 7.113609 0.051543 1.995120 0.999384 29.517748 85.959863 0.605276 0.426896 -1.054775 -0.001748 0.000460 0.007762 0.007969 0.008838 -0.015673 0.013897 -0.007997 -0.033897 -0.028828 0.012108 0.016720 9.301838 5.929437 -1.229095 2.123416 10.934211 -3.349991 11.041867 -0.002869 35 C 0.687572 5.703606 12.000310 0.078375 25.299977 0.34970241E+03 0.78404612E+04 7.671931 6.384020 0.018772 2.019520 0.999282 26.689164 76.653228 0.625089 0.437040 -1.044118 -0.000771 -0.030304 -0.038259 0.048813 0.007881 -0.015122 0.032273 0.018560 -0.074113 -0.049972 0.023174 0.026799 8.296357 5.175663 -1.148896 1.445765 10.591071 -1.900186 9.122338 0.000084 36 C 0.564485 3.920008 10.577085 0.087609 24.890213 0.34029363E+03 0.75709403E+04 7.585375 6.291777 0.148658 2.070839 0.999177 26.186570 74.703417 0.631082 0.436239 -1.045526 0.008195 0.041276 0.022285 0.047618 0.010855 -0.020125 0.036133 0.037242 -0.018113 -0.053449 0.018984 0.034465 8.317743 5.187120 -0.960801 1.662176 9.686437 -2.606729 10.079672 0.000603 37 C -0.650485 9.090256 9.871502 0.573225 21.797149 0.26481536E+03 0.56032807E+04 7.390165 5.896672 -0.275953 1.964036 0.998165 23.375600 67.743238 0.587902 0.492382 -1.001750 0.012584 -0.056210 -0.039748 0.069985 0.013474 0.043009 0.006281 0.110081 -0.076463 -0.044423 -0.041877 0.086300 8.370277 5.534403 -1.384304 -2.069518 10.120215 2.490891 9.456211 -0.000761 38 C 2.389219 10.002310 10.972319 0.037138 33.132082 0.45684175E+03 0.10880177E+05 9.252301 7.307537 -0.354365 1.902257 0.998123 27.494446 79.696988 0.586717 0.438336 -1.050069 -0.020599 0.022861 0.028572 0.041992 0.019123 0.022370 -0.013155 0.025268 -0.052890 -0.039528 0.003640 0.035888 10.751922 6.723276 -2.398355 -2.815317 13.408051 4.705689 12.124438 -0.007258 39 C 2.238491 11.362949 10.749554 -0.146636 29.915889 0.44346676E+03 0.10512455E+05 8.480041 7.134799 -0.068648 1.957982 0.999071 29.555615 86.246224 0.600246 0.430461 -1.051931 -0.007063 -0.009679 0.000040 0.011982 0.010119 0.016121 -0.023315 0.017291 -0.001504 -0.035589 0.012241 0.023348 9.131833 5.757461 -1.502071 -1.546680 11.973487 2.859144 9.664552 0.002468 40 C 2.112011 9.516192 12.229581 -0.158120 30.124433 0.44450236E+03 0.10536553E+05 8.496799 7.113407 0.051855 1.995225 0.999385 29.516947 85.955639 0.605298 0.426887 -1.054786 -0.001718 0.000479 -0.007733 0.007936 0.008839 0.015671 -0.013938 -0.008045 -0.033836 -0.028846 0.012084 0.016762 9.301375 5.929201 -1.228981 -2.123272 10.933613 3.349672 11.041310 0.002837 41 C 1.865013 12.174829 11.799440 0.078416 25.299452 0.34969041E+03 0.78401604E+04 7.671987 6.384030 0.018369 2.019409 0.999280 26.688778 76.653098 0.625068 0.437056 -1.044104 -0.000743 -0.030286 0.038269 0.048809 0.007883 0.015126 -0.032233 0.018624 -0.074157 -0.049954 0.023148 0.026806 8.296447 5.175693 -1.148933 -1.445778 10.591284 1.900265 9.122364 -0.000122 42 C 1.741927 10.391230 13.222665 0.087700 24.886888 0.34024003E+03 0.75694409E+04 7.584815 6.291378 0.148489 2.070846 0.999175 26.183661 74.693317 0.631088 0.436252 -1.045519 0.008230 0.041271 -0.022257 0.047607 0.010844 0.020141 -0.036099 0.037306 -0.018192 -0.053436 0.018952 0.034485 8.317074 5.186739 -0.960689 -1.662010 9.685623 2.606367 10.078861 -0.000639 43 C 0.630709 10.323412 1.938252 0.573260 21.793138 0.26475945E+03 0.56018428E+04 7.389479 5.896193 -0.276115 1.964032 0.998162 23.373757 67.737972 0.587900 0.492406 -1.001731 -0.012551 0.056220 -0.039742 0.069984 0.013446 -0.042982 -0.006343 0.110074 -0.076486 -0.044467 -0.041814 0.086281 8.369438 5.533934 -1.384091 2.069283 10.119082 -2.490439 9.455297 -0.000756 44 C 1.143105 9.411358 3.039069 0.037278 33.127122 0.45676010E+03 0.10877835E+05 9.251859 7.307231 -0.354646 1.902214 0.998122 27.491680 79.689651 0.586682 0.438378 -1.050035 0.020630 -0.022842 0.028527 0.041966 0.019162 -0.022420 0.013197 0.025418 -0.052998 -0.039628 0.003632 0.035995 10.751381 6.722957 -2.398174 2.815222 13.407143 -4.705277 12.124042 -0.007274 45 C 1.293833 8.050718 2.816304 -0.146554 29.912249 0.44340005E+03 0.10510519E+05 8.479534 7.134388 -0.068919 1.957947 0.999069 29.553103 86.238531 0.600245 0.430476 -1.051917 0.007092 0.009696 -0.000004 0.012012 0.010115 -0.016128 0.023254 0.017369 -0.001588 -0.035554 0.012231 0.023322 9.131262 5.757095 -1.501917 1.546623 11.972487 -2.858782 9.664203 0.002465 46 C 1.420313 9.897476 4.296331 -0.158127 30.125297 0.44450997E+03 0.10536839E+05 8.497127 7.113580 0.051454 1.995099 0.999384 29.517465 85.959190 0.605273 0.426900 -1.054771 0.001757 -0.000453 -0.007771 0.007980 0.008838 -0.015673 0.013880 -0.007984 -0.033924 -0.028821 0.012114 0.016706 9.301810 5.929412 -1.229091 2.123408 10.934213 -3.349958 11.041805 0.002827 47 C 1.667311 7.238839 3.866190 0.078361 25.300232 0.34970671E+03 0.78405883E+04 7.671997 6.384068 0.018788 2.019520 0.999282 26.689415 76.654308 0.625085 0.437041 -1.044117 0.000777 0.030311 0.038263 0.048820 0.007883 -0.015123 0.032281 0.018552 -0.074128 -0.049981 0.023182 0.026799 8.296433 5.175707 -1.148910 1.445791 10.591159 -1.900220 9.122433 -0.000120 48 C 1.790398 9.022437 5.289415 0.087573 24.890983 0.34030674E+03 0.75713074E+04 7.585505 6.291879 0.148693 2.070833 0.999178 26.187275 74.705877 0.631080 0.436236 -1.045527 -0.008186 -0.041277 -0.022293 0.047621 0.010858 -0.020121 0.036145 0.037225 -0.018099 -0.053455 0.018995 0.034461 8.317883 5.187207 -0.960816 1.662208 9.686610 -2.606770 10.079834 -0.000646 49 N 0.718062 1.226814 2.837882 -0.218919 33.785381 0.54737617E+03 0.13434891E+05 8.827520 7.658372 -0.186851 1.965719 0.997431 28.256100 79.149192 0.621069 0.401808 -1.089474 -0.038409 0.093549 0.115079 0.153199 0.010202 0.024747 -0.070185 0.007906 -0.068674 -0.086029 0.020648 0.065381 9.526573 5.949371 -0.651705 -1.209651 11.177269 1.959358 11.453079 -0.044576 50 N 0.459379 5.244408 10.771132 -0.218961 33.788247 0.54743144E+03 0.13436558E+05 8.827845 7.658616 -0.186755 1.965724 0.997431 28.257837 79.154426 0.621077 0.401793 -1.089487 0.038403 -0.093585 0.115112 0.153244 0.010194 -0.024731 0.070158 0.007836 -0.068544 -0.085970 0.020592 0.065378 9.526971 5.949593 -0.651757 1.209702 11.177772 -1.959565 11.453548 -0.044616 51 N 1.636821 11.715631 13.028618 -0.218890 33.785508 0.54737832E+03 0.13434917E+05 8.827415 7.658287 -0.186824 1.965727 0.997432 28.256099 79.148354 0.621086 0.401797 -1.089484 0.038425 -0.093574 -0.115091 0.153227 0.010206 0.024747 -0.070201 0.007899 -0.068639 -0.086040 0.020641 0.065399 9.526456 5.949306 -0.651695 -1.209641 11.177080 1.959330 11.452983 0.044578 52 N 1.895504 7.698037 5.095368 -0.218985 33.788786 0.54744227E+03 0.13436898E+05 8.827947 7.658697 -0.186791 1.965709 0.997431 28.258199 79.155803 0.621073 0.401793 -1.089486 -0.038399 0.093590 -0.115124 0.153256 0.010194 -0.024729 0.070146 0.007834 -0.068541 -0.085958 0.020591 0.065367 9.527080 5.949658 -0.651761 1.209718 11.177912 -1.959578 11.453670 0.044638 53 O 1.948790 5.566804 8.384176 -0.925304 49.325849 0.10762831E+04 0.30961259E+05 10.839250 10.223106 -0.398541 1.825260 0.998925 35.701171 104.688623 0.584714 0.364142 -1.128159 -0.006531 0.019027 0.012359 0.023610 -0.004790 -0.017293 -0.036671 -0.061430 -0.088788 -0.053085 -0.007422 0.060507 11.704165 13.107468 -1.054793 -1.020001 9.288509 0.072969 12.716519 0.007284 54 O 2.954480 5.081980 5.691790 -0.603204 43.863153 0.73447430E+03 0.19123835E+05 9.979095 8.495513 0.005113 2.022241 0.996058 29.739519 81.847253 0.638372 0.368497 -1.129498 0.002454 -0.038041 0.026824 0.046612 -0.010665 0.019035 -0.008668 -0.048731 -0.044565 -0.035011 -0.002269 0.037280 11.111138 8.065292 -2.571462 -0.906976 17.571569 2.260953 7.696552 0.045287 55 O 2.664050 3.337209 7.066939 -0.538774 28.032469 0.46802478E+03 0.10858900E+05 7.219620 6.661598 0.670522 2.278529 0.996879 26.860738 69.179337 0.742455 0.355565 -1.142664 0.002280 0.039861 -0.007422 0.040611 0.023627 0.006720 -0.012037 0.106160 0.079518 -0.073098 0.027318 0.045780 7.426467 5.808771 0.043250 -1.550378 5.922503 0.114590 10.548128 -0.002260 56 O 2.780752 0.904418 0.450926 -0.925336 49.323114 0.10762108E+04 0.30958572E+05 10.838735 10.222681 -0.398257 1.825356 0.998925 35.699970 104.683118 0.584735 0.364136 -1.128166 0.006515 -0.019046 0.012315 0.023597 -0.004798 0.017314 0.036648 -0.061484 -0.088758 -0.053086 -0.007424 0.060511 11.703538 13.106655 -1.054747 1.019952 9.288135 -0.073140 12.715823 0.007354 57 O 1.775061 1.389242 13.625040 -0.603373 43.868530 0.73459182E+03 0.19127650E+05 9.979802 8.496108 0.005424 2.022291 0.996061 29.741934 81.855379 0.638360 0.368490 -1.129505 -0.002458 0.038059 0.026974 0.046713 -0.010671 -0.019045 0.008667 -0.048730 -0.044594 -0.035023 -0.002264 0.037288 11.111929 8.065903 -2.571673 0.907090 17.572726 -2.261191 7.697158 0.045252 58 O 2.065491 3.134013 15.000189 -0.539044 28.037398 0.46813269E+03 0.10862090E+05 7.220689 6.662560 0.670482 2.278465 0.996881 26.862637 69.187672 0.742364 0.355586 -1.142641 -0.002285 -0.039957 -0.007363 0.040694 0.023629 -0.006739 0.012008 0.106250 0.079459 -0.073123 0.027285 0.045839 7.427582 5.809604 0.043246 1.550638 5.923381 -0.114645 10.549759 -0.002334 59 O 0.406093 7.375641 7.482324 -0.925292 49.325314 0.10762697E+04 0.30960778E+05 10.839188 10.223061 -0.398565 1.825257 0.998925 35.700932 104.687780 0.584714 0.364143 -1.128158 0.006519 -0.019033 -0.012362 0.023613 -0.004796 -0.017294 -0.036676 -0.061454 -0.088771 -0.053088 -0.007431 0.060519 11.704086 13.107321 -1.054764 -1.019978 9.288438 0.072907 12.716497 -0.007330 60 O -0.599597 7.860465 10.174710 -0.603193 43.863784 0.73448557E+03 0.19124214E+05 9.979202 8.495586 0.005101 2.022232 0.996059 29.739779 81.848331 0.638368 0.368498 -1.129497 -0.002455 0.038024 -0.026848 0.046612 -0.010663 0.019044 -0.008673 -0.048740 -0.044599 -0.035025 -0.002266 0.037292 11.111272 8.065399 -2.571520 -0.907004 17.571770 2.261070 7.696648 -0.045260 61 O -0.309167 9.605236 8.799561 -0.538667 28.029779 0.46796556E+03 0.10857160E+05 7.219090 6.661118 0.670620 2.278586 0.996879 26.859513 69.174560 0.742493 0.355559 -1.142672 -0.002285 -0.039882 0.007396 0.040626 0.023629 0.006720 -0.012053 0.106164 0.079561 -0.073112 0.027337 0.045775 7.425914 5.808350 0.043265 -1.550238 5.922063 0.114513 10.547330 0.002330 62 O -0.425869 12.038027 15.415574 -0.925360 49.323533 0.10762210E+04 0.30958923E+05 10.838783 10.222716 -0.398244 1.825362 0.998925 35.699985 104.683079 0.584735 0.364135 -1.128168 -0.006517 0.019030 -0.012234 0.023543 -0.004786 0.017316 0.036629 -0.061386 -0.088823 -0.053082 -0.007380 0.060462 11.703599 13.106789 -1.054773 1.019974 9.288171 -0.073211 12.715837 -0.007304 63 O 0.579822 11.553203 2.241460 -0.603423 43.868344 0.73458959E+03 0.19127566E+05 9.979764 8.496084 0.005584 2.022337 0.996061 29.741881 81.855032 0.638362 0.368489 -1.129506 0.002449 -0.038059 -0.026972 0.046712 -0.010679 -0.019024 0.008657 -0.048732 -0.044558 -0.035001 -0.002279 0.037280 11.111879 8.065847 -2.571633 0.907066 17.572699 -2.261080 7.697091 -0.045319 64 O 0.289392 9.808432 0.866311 -0.539204 28.041591 0.46822519E+03 0.10864797E+05 7.221461 6.663262 0.670484 2.278417 0.996883 26.864758 69.195413 0.742316 0.355591 -1.142635 0.002276 0.039962 0.007401 0.040705 0.023621 -0.006737 0.011983 0.106261 0.079409 -0.073111 0.027262 0.045849 7.428384 5.810217 0.043229 1.550833 5.924028 -0.114746 10.550906 0.002151 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000440 The total net atomic charge of the unit cell is 0.000001 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= 1762 The rms potential error without charges in kcal/mol is= 2.31282 The rms potential error with partial charges in kcal/mol is= 0.26158 The RRMSE value at monopole order= 0.11310 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.25711 The RRMSE value at monopole order with cloud penetration is= 0.11117 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.28291 The RRMSE value at dipole order= 0.12232 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.27664 The RRMSE value at dipole order with cloud penetration= 0.11961 ****************************************************** 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.