70 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.201000 0.000000 0.000000 }, { 0.000000 10.492000 0.000000 }, { -1.023756 0.000000 11.077795 }] Co 0.000000 5.246000 0.000000 0.638160 Co 3.588622 0.000000 5.538898 0.638155 H 4.832032 4.197849 9.974447 0.097740 H 2.924461 4.884026 8.998493 0.119935 H 4.406056 8.646457 8.851158 0.135121 H 6.264833 7.857459 9.849268 0.091949 H 1.551366 8.625473 6.995628 0.055378 H 0.198070 7.253120 8.425771 0.049193 H 5.933834 9.443849 6.642246 0.097739 H -0.359595 10.130026 7.618200 0.119934 H 6.359810 3.400457 7.765534 0.135121 H 4.501033 2.611459 6.767425 0.091949 H 1.013500 3.379473 9.621065 0.055378 H 2.366796 2.007120 8.190922 0.049193 H 2.345212 6.294151 1.103348 0.097740 H 4.252783 5.607974 2.079302 0.119935 H 2.771188 1.845543 2.226637 0.135123 H 0.912411 2.634541 1.228527 0.091950 H 5.625878 1.866527 4.082167 0.055378 H 6.979174 3.238880 2.652024 0.049195 H 1.243410 1.048151 4.435549 0.097741 H 7.536839 0.361974 3.459595 0.119935 H 0.817434 7.091543 3.312261 0.135123 H 2.676211 7.880541 4.310370 0.091950 H 6.163744 7.112527 1.456730 0.055378 H 4.810448 8.484880 2.886873 0.049194 C 4.719445 5.112752 9.746244 0.090526 C 3.617673 5.506202 9.182384 -0.194189 C 4.478972 7.730506 9.091546 -0.185627 C 5.548043 7.262562 9.663161 0.070764 C 3.463863 6.846030 8.850050 0.175504 C 2.273217 7.311875 8.316101 -0.181390 C 2.378782 8.270844 7.298051 0.161675 C 0.950052 6.860719 8.852266 0.210257 C 6.046421 10.358752 6.870448 0.090526 C 7.148193 0.260202 7.434308 -0.194190 C 6.286894 2.484506 7.525146 -0.185627 C 5.217823 2.016562 6.953532 0.070763 C 7.302003 1.600030 7.766642 0.175504 C 0.291649 2.065875 8.300592 -0.181390 C 0.186084 3.024844 9.318641 0.161677 C 1.614814 1.614719 7.764427 0.210257 C 2.457799 5.379248 1.331551 0.090525 C 3.559571 4.985798 1.895411 -0.194189 C 2.698272 2.761494 1.986249 -0.185627 C 1.629201 3.229438 1.414634 0.070763 C 3.713381 3.645970 2.227745 0.175505 C 4.904027 3.180125 2.761694 -0.181389 C 4.798462 2.221156 3.779744 0.161676 C 6.227192 3.631281 2.225529 0.210258 C 1.130823 0.133248 4.207347 0.090526 C 0.029051 10.231798 3.643487 -0.194189 C 0.890350 8.007494 3.552649 -0.185627 C 1.959421 8.475438 4.124263 0.070764 C -0.124759 8.891970 3.311153 0.175505 C 6.885595 8.426125 2.777203 -0.181390 C 6.991160 7.467156 1.759154 0.161677 C 5.562430 8.877281 3.313368 0.210257 N 5.676820 5.972046 10.000147 -0.192755 N 5.089046 0.726046 6.616545 -0.192754 N 1.500424 4.519954 1.077648 -0.192755 N 2.088198 9.765954 4.461250 -0.192754 O 3.474093 8.769738 6.680575 -0.424346 O 0.659934 6.040244 9.781915 -0.398817 O -0.909227 3.523738 9.936117 -0.424347 O 1.904932 0.794244 6.834778 -0.398816 O 3.703151 1.722262 4.397220 -0.424345 O 6.517310 4.451756 1.295880 -0.398817 O -0.114529 6.968262 1.141678 -0.424347 O 5.272312 9.697756 4.243017 -0.398815 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 Co 0.000000 5.246000 0.000000 0.638160 127.400335 0.21892312E+04 0.72121279E+05 20.535460 15.350854 0.565697 1.999488 0.996272 51.993947 142.272887 0.460606 0.403650 -1.146564 0.000000 0.000000 -0.000001 0.000001 0.078486 -0.077619 0.074339 -0.025846 -0.174655 -0.161758 0.052670 0.109088 25.952770 31.656668 -7.218304 0.436697 21.099221 2.126783 25.102423 1.080556 2 Co 3.588622 0.000000 5.538898 0.638155 127.400475 0.21892339E+04 0.72121414E+05 20.535496 15.350880 0.565691 1.999485 0.996273 51.994071 142.273425 0.460605 0.403651 -1.146563 0.000000 -0.000000 0.000001 0.000001 -0.078487 -0.077618 -0.074335 -0.025843 -0.174659 -0.161756 0.052666 0.109090 25.952815 31.656725 7.218322 0.436702 21.099257 -2.126786 25.102462 1.080544 3 H 4.832032 4.197849 9.974447 0.097740 1.363315 0.10269316E+02 0.10721870E+03 2.024786 1.868557 -1.247901 2.279866 0.994983 3.776804 10.873323 0.460124 1.274978 -0.710197 -0.000226 -0.046478 0.011463 0.047871 0.009582 0.006175 -0.007410 -0.019727 -0.048991 -0.021388 -0.001099 0.022487 2.093215 1.787936 -0.298175 0.084115 2.729168 -0.239018 1.762540 -0.000429 4 H 2.924461 4.884026 8.998493 0.119935 1.117334 0.81529157E+01 0.80851583E+02 1.810365 1.691828 -1.124913 2.341553 0.996378 3.655283 10.466793 0.469137 1.316531 -0.700153 -0.024240 -0.020610 -0.004392 0.032119 0.004514 0.010454 -0.005425 -0.007013 -0.030884 -0.018173 0.007301 0.010872 1.860629 2.179280 0.494195 0.164930 1.951727 0.132314 1.450881 -0.000063 5 H 4.406056 8.646457 8.851158 0.135121 1.187459 0.87214108E+01 0.87343219E+02 1.846651 1.723423 -1.148500 2.344411 0.996566 3.482473 9.793681 0.478889 1.277111 -0.710469 -0.003152 0.035764 -0.010564 0.037424 0.000593 0.005881 -0.001152 -0.015789 -0.056891 -0.020570 0.003146 0.017424 1.902960 1.566823 -0.092725 0.126846 2.477866 -0.463556 1.664191 -0.000091 6 H 6.264833 7.857459 9.849268 0.091949 1.313072 0.99233702E+01 0.10241874E+03 1.956542 1.823927 -1.037402 2.377163 0.996530 3.675323 10.418880 0.472062 1.257150 -0.714819 0.031622 0.034180 0.008619 0.047355 0.008321 0.006703 -0.000184 -0.009723 -0.053126 -0.019806 0.001024 0.018782 2.000985 2.372130 0.504656 0.215503 1.947261 0.060129 1.683565 -0.000384 7 H 1.551366 8.625473 6.995628 0.055378 1.339552 0.10521396E+02 0.11166899E+03 2.059101 1.928853 -1.532141 2.133961 0.991165 4.289305 12.878934 0.435202 1.326039 -0.696015 -0.040781 0.024072 -0.017973 0.050652 -0.003658 0.003697 -0.008676 0.023708 -0.013889 -0.016117 0.000053 0.016064 2.133347 2.430459 -0.441687 0.317446 1.988681 -0.391626 1.980902 -0.000624 8 H 0.198070 7.253120 8.425771 0.049193 1.416841 0.11175461E+02 0.11819162E+03 2.004527 1.890891 -1.216171 2.276384 0.995096 3.895351 10.986465 0.482710 1.199772 -0.727057 -0.043842 0.011124 -0.015671 0.047869 0.001430 0.003575 -0.005705 0.010002 -0.007201 -0.009609 0.002073 0.007535 2.042298 2.474196 -0.330055 0.250536 1.829173 -0.348041 1.823524 -0.000194 9 H 5.933834 9.443849 6.642246 0.097739 1.363315 0.10269316E+02 0.10721870E+03 2.024787 1.868558 -1.247902 2.279865 0.994983 3.776804 10.873325 0.460123 1.274979 -0.710197 0.000226 -0.046478 -0.011463 0.047871 -0.009582 0.006175 0.007410 -0.019727 -0.048991 -0.021388 -0.001099 0.022487 2.093216 1.787936 0.298176 0.084115 2.729170 0.239018 1.762540 -0.000428 10 H -0.359595 10.130026 7.618200 0.119934 1.117336 0.81529262E+01 0.80851706E+02 1.810365 1.691829 -1.124914 2.341552 0.996378 3.655285 10.466797 0.469137 1.316530 -0.700154 0.024240 -0.020610 0.004392 0.032119 -0.004514 0.010454 0.005425 -0.007013 -0.030884 -0.018173 0.007301 0.010872 1.860630 2.179281 -0.494195 0.164931 1.951728 -0.132315 1.450882 -0.000062 11 H 6.359810 3.400457 7.765534 0.135121 1.187460 0.87214195E+01 0.87343326E+02 1.846651 1.723424 -1.148498 2.344411 0.996566 3.482475 9.793687 0.478889 1.277110 -0.710469 0.003153 0.035764 0.010564 0.037424 -0.000593 0.005881 0.001152 -0.015789 -0.056891 -0.020570 0.003146 0.017424 1.902961 1.566824 0.092726 0.126846 2.477867 0.463556 1.664192 -0.000092 12 H 4.501033 2.611459 6.767425 0.091949 1.313074 0.99233923E+01 0.10241902E+03 1.956544 1.823929 -1.037403 2.377162 0.996530 3.675327 10.418893 0.472062 1.257150 -0.714819 -0.031622 0.034180 -0.008619 0.047355 -0.008321 0.006703 0.000184 -0.009723 -0.053127 -0.019806 0.001024 0.018782 2.000987 2.372132 -0.504657 0.215504 1.947262 -0.060129 1.683566 -0.000384 13 H 1.013500 3.379473 9.621065 0.055378 1.339555 0.10521423E+02 0.11166934E+03 2.059103 1.928854 -1.532139 2.133961 0.991165 4.289310 12.878948 0.435202 1.326037 -0.696015 0.040781 0.024073 0.017973 0.050652 0.003659 0.003697 0.008676 0.023708 -0.013889 -0.016117 0.000053 0.016064 2.133349 2.430461 0.441687 0.317447 1.988683 0.391627 1.980904 -0.000624 14 H 2.366796 2.007120 8.190922 0.049193 1.416844 0.11175497E+02 0.11819210E+03 2.004530 1.890893 -1.216173 2.276383 0.995096 3.895358 10.986487 0.482710 1.199771 -0.727058 0.043842 0.011124 0.015671 0.047869 -0.001430 0.003575 0.005705 0.010002 -0.007201 -0.009609 0.002073 0.007535 2.042300 2.474199 0.330055 0.250536 1.829175 0.348042 1.823526 -0.000193 15 H 2.345212 6.294151 1.103348 0.097740 1.363318 0.10269345E+02 0.10721909E+03 2.024789 1.868560 -1.247901 2.279865 0.994983 3.776810 10.873344 0.460123 1.274977 -0.710197 0.000226 0.046478 -0.011464 0.047871 0.009582 0.006175 -0.007410 -0.019727 -0.048991 -0.021388 -0.001099 0.022487 2.093218 1.787938 -0.298176 0.084116 2.729172 -0.239019 1.762542 -0.000429 16 H 4.252783 5.607974 2.079302 0.119935 1.117340 0.81529602E+01 0.80852123E+02 1.810368 1.691832 -1.124913 2.341552 0.996377 3.655293 10.466823 0.469137 1.316528 -0.700154 0.024240 0.020609 0.004392 0.032119 0.004514 0.010454 -0.005425 -0.007013 -0.030884 -0.018173 0.007301 0.010872 1.860633 2.179285 0.494196 0.164931 1.951731 0.132315 1.450884 -0.000063 17 H 2.771188 1.845543 2.226637 0.135123 1.187461 0.87214293E+01 0.87343433E+02 1.846650 1.723423 -1.148496 2.344412 0.996566 3.482478 9.793690 0.478890 1.277107 -0.710470 0.003153 -0.035764 0.010564 0.037424 0.000593 0.005881 -0.001152 -0.015789 -0.056891 -0.020570 0.003146 0.017424 1.902959 1.566823 -0.092725 0.126846 2.477864 -0.463556 1.664191 -0.000091 18 H 0.912411 2.634541 1.228527 0.091950 1.313078 0.99234253E+01 0.10241944E+03 1.956545 1.823931 -1.037402 2.377161 0.996530 3.675334 10.418913 0.472062 1.257148 -0.714819 -0.031621 -0.034180 -0.008619 0.047355 0.008321 0.006703 -0.000184 -0.009723 -0.053127 -0.019806 0.001024 0.018782 2.000989 2.372134 0.504658 0.215504 1.947264 0.060129 1.683568 -0.000384 19 H 5.625878 1.866527 4.082167 0.055378 1.339557 0.10521443E+02 0.11166962E+03 2.059105 1.928857 -1.532144 2.133958 0.991165 4.289316 12.878975 0.435202 1.326038 -0.696015 0.040780 -0.024072 0.017974 0.050651 -0.003659 0.003697 -0.008676 0.023708 -0.013889 -0.016117 0.000053 0.016064 2.133352 2.430465 -0.441688 0.317446 1.988685 -0.391628 1.980906 -0.000624 20 H 6.979174 3.238880 2.652024 0.049195 1.416845 0.11175508E+02 0.11819224E+03 2.004530 1.890894 -1.216174 2.276382 0.995096 3.895360 10.986494 0.482710 1.199771 -0.727058 0.043842 -0.011124 0.015671 0.047869 0.001430 0.003575 -0.005705 0.010002 -0.007201 -0.009609 0.002073 0.007535 2.042301 2.474200 -0.330055 0.250536 1.829175 -0.348042 1.823526 -0.000194 21 H 1.243410 1.048151 4.435549 0.097741 1.363319 0.10269351E+02 0.10721916E+03 2.024789 1.868560 -1.247904 2.279864 0.994983 3.776811 10.873347 0.460124 1.274977 -0.710197 -0.000226 0.046478 0.011464 0.047871 -0.009582 0.006175 0.007410 -0.019727 -0.048991 -0.021388 -0.001099 0.022487 2.093218 1.787938 0.298176 0.084116 2.729173 0.239018 1.762542 -0.000428 22 H 7.536839 0.361974 3.459595 0.119935 1.117340 0.81529655E+01 0.80852194E+02 1.810369 1.691832 -1.124915 2.341551 0.996377 3.655294 10.466829 0.469137 1.316529 -0.700154 -0.024240 0.020609 -0.004392 0.032119 -0.004514 0.010454 0.005425 -0.007013 -0.030884 -0.018173 0.007301 0.010872 1.860634 2.179286 -0.494196 0.164932 1.951732 -0.132315 1.450885 -0.000062 23 H 0.817434 7.091543 3.312261 0.135123 1.187458 0.87214041E+01 0.87343121E+02 1.846648 1.723421 -1.148495 2.344413 0.996566 3.482473 9.793674 0.478890 1.277108 -0.710470 -0.003153 -0.035764 -0.010564 0.037424 -0.000593 0.005881 0.001152 -0.015789 -0.056890 -0.020570 0.003146 0.017424 1.902957 1.566821 0.092725 0.126846 2.477861 0.463555 1.664189 -0.000092 24 H 2.676211 7.880541 4.310370 0.091950 1.313076 0.99234075E+01 0.10241921E+03 1.956544 1.823929 -1.037403 2.377161 0.996530 3.675330 10.418901 0.472062 1.257148 -0.714819 0.031621 -0.034180 0.008619 0.047355 -0.008321 0.006703 0.000184 -0.009723 -0.053127 -0.019806 0.001024 0.018782 2.000988 2.372133 -0.504657 0.215504 1.947263 -0.060129 1.683567 -0.000384 25 H 6.163744 7.112527 1.456730 0.055378 1.339558 0.10521445E+02 0.11166964E+03 2.059105 1.928857 -1.532142 2.133959 0.991165 4.289315 12.878971 0.435202 1.326038 -0.696015 -0.040780 -0.024072 -0.017973 0.050651 0.003659 0.003697 0.008676 0.023708 -0.013889 -0.016117 0.000053 0.016064 2.133352 2.430465 0.441688 0.317447 1.988686 0.391628 1.980907 -0.000624 26 H 4.810448 8.484880 2.886873 0.049194 1.416847 0.11175525E+02 0.11819246E+03 2.004532 1.890895 -1.216175 2.276382 0.995096 3.895363 10.986504 0.482710 1.199771 -0.727058 -0.043842 -0.011124 -0.015671 0.047869 -0.001430 0.003575 0.005705 0.010002 -0.007201 -0.009609 0.002073 0.007535 2.042302 2.474202 0.330055 0.250536 1.829177 0.348042 1.823528 -0.000193 27 C 4.719445 5.112752 9.746244 0.090526 25.801633 0.31122887E+03 0.67806429E+04 7.693152 5.947511 0.144006 2.061592 0.999804 26.028947 73.805406 0.659619 0.426208 -1.050199 0.024015 0.041367 0.011611 0.049222 0.011336 -0.040476 0.013125 -0.038626 0.065354 -0.056406 0.011419 0.044987 8.619578 10.589409 -0.881498 2.971236 9.335881 -1.101451 5.933443 -0.005176 28 C 3.617673 5.506202 9.182384 -0.194189 32.678164 0.41843557E+03 0.97638606E+04 8.881421 6.818797 0.217026 2.049139 0.999732 29.276578 84.416052 0.629934 0.416695 -1.061837 -0.007401 0.007935 0.010727 0.015258 0.012616 -0.008834 0.005508 0.001875 0.027660 -0.020668 0.006897 0.013771 10.028378 12.287923 -1.415369 3.400364 11.247963 -2.009843 6.549248 -0.000238 29 C 4.478972 7.730506 9.091546 -0.185627 32.080777 0.40667669E+03 0.94352619E+04 8.788846 6.739728 0.092640 2.009279 0.999697 29.251636 84.487401 0.630282 0.418858 -1.058984 -0.008845 0.001512 -0.014612 0.017148 -0.006481 -0.013340 0.007282 -0.022895 0.036083 -0.023046 0.000837 0.022209 9.877503 12.159028 -0.748324 3.937013 10.214779 -2.567499 7.258702 -0.000080 30 C 5.548043 7.262562 9.663161 0.070764 26.745067 0.32191993E+03 0.70564502E+04 7.823359 6.019832 0.258785 2.094244 0.999856 26.210293 73.977007 0.661935 0.422136 -1.055198 -0.010967 -0.052254 0.009609 0.054250 0.026133 -0.028009 0.017199 -0.030858 0.056127 -0.054455 0.020923 0.033533 8.753251 10.331719 -0.757831 3.243869 9.421598 -1.959756 6.506436 -0.006010 31 C 3.463863 6.846030 8.850050 0.175504 30.774019 0.35908311E+03 0.80697851E+04 8.779674 6.483381 -0.257456 1.940935 0.998736 25.480631 72.256084 0.620869 0.438975 -1.047418 -0.003105 0.002975 -0.005640 0.007092 -0.003809 -0.018564 -0.011885 0.018613 0.098221 -0.030796 -0.010672 0.041468 10.243943 12.832565 -1.649365 3.727862 11.116122 -2.818693 6.783141 -0.007163 32 C 2.273217 7.311875 8.316101 -0.181390 49.728995 0.53082822E+03 0.13031621E+05 11.536542 7.618272 -0.061459 1.947385 0.999238 30.118484 86.579822 0.608515 0.410006 -1.075461 0.020985 -0.018788 0.021339 0.035337 0.005597 -0.010894 -0.044996 0.031127 -0.064279 -0.059164 0.017926 0.041238 14.564015 17.334084 0.315291 -0.324444 12.831965 -7.694905 13.525996 0.001524 33 C 2.378782 8.270844 7.298051 0.161675 32.864248 0.37041704E+03 0.84083322E+04 9.013244 6.476631 0.023274 1.993465 0.999718 27.394580 78.650082 0.635402 0.424657 -1.053762 0.095462 0.025823 -0.026651 0.102421 -0.025559 0.030273 0.058459 -0.002490 -0.027787 -0.079558 0.022289 0.057269 11.003885 9.027540 0.618998 -0.825289 11.530755 -7.267248 12.453359 -0.009146 34 C 0.950052 6.860719 8.852266 0.210257 28.947548 0.32479072E+03 0.71196435E+04 8.227040 6.056106 0.310552 2.103287 0.999745 25.942370 72.702101 0.659837 0.423462 -1.056674 0.008911 -0.046805 0.056811 0.074146 -0.017904 0.035091 0.073162 -0.034299 -0.012537 -0.087089 0.004514 0.082576 9.648296 12.229470 2.481608 -3.118080 7.974759 -4.066151 8.740657 -0.007905 35 C 6.046421 10.358752 6.870448 0.090526 25.801634 0.31122889E+03 0.67806435E+04 7.693153 5.947512 0.144005 2.061591 0.999804 26.028952 73.805431 0.659619 0.426208 -1.050199 -0.024015 0.041367 -0.011611 0.049221 -0.011336 -0.040476 -0.013125 -0.038626 0.065354 -0.056406 0.011419 0.044987 8.619579 10.589411 0.881498 2.971237 9.335884 1.101449 5.933443 -0.005176 36 C 7.148193 0.260202 7.434308 -0.194190 32.678184 0.41843585E+03 0.97638690E+04 8.881425 6.818800 0.217025 2.049139 0.999732 29.276588 84.416097 0.629933 0.416695 -1.061837 0.007401 0.007935 -0.010727 0.015258 -0.012616 -0.008835 -0.005508 0.001875 0.027660 -0.020668 0.006897 0.013771 10.028384 12.287931 1.415371 3.400368 11.247967 2.009843 6.549253 -0.000237 37 C 6.286894 2.484506 7.525146 -0.185627 32.080778 0.40667660E+03 0.94352598E+04 8.788848 6.739728 0.092638 2.009278 0.999697 29.251640 84.487428 0.630281 0.418858 -1.058983 0.008845 0.001512 0.014612 0.017147 0.006481 -0.013339 -0.007282 -0.022895 0.036084 -0.023046 0.000837 0.022209 9.877505 12.159034 0.748326 3.937015 10.214779 2.567498 7.258702 -0.000081 38 C 5.217823 2.016562 6.953532 0.070763 26.745097 0.32192028E+03 0.70564603E+04 7.823366 6.019836 0.258784 2.094243 0.999856 26.210315 73.977096 0.661935 0.422136 -1.055197 0.010967 -0.052254 -0.009609 0.054250 -0.026133 -0.028009 -0.017199 -0.030857 0.056126 -0.054455 0.020923 0.033533 8.753260 10.331733 0.757834 3.243872 9.421605 1.959760 6.506441 -0.006010 39 C 7.302003 1.600030 7.766642 0.175504 30.774015 0.35908304E+03 0.80697832E+04 8.779675 6.483381 -0.257457 1.940934 0.998736 25.480625 72.256070 0.620868 0.438975 -1.047418 0.003105 0.002975 0.005639 0.007092 0.003809 -0.018564 0.011885 0.018613 0.098222 -0.030796 -0.010672 0.041469 10.243944 12.832567 1.649364 3.727865 11.116122 2.818693 6.783144 -0.007162 40 C 0.291649 2.065875 8.300592 -0.181390 49.729028 0.53082841E+03 0.13031628E+05 11.536549 7.618275 -0.061462 1.947384 0.999238 30.118492 86.579867 0.608515 0.410006 -1.075461 -0.020986 -0.018787 -0.021339 0.035337 -0.005597 -0.010894 0.044995 0.031127 -0.064278 -0.059164 0.017926 0.041238 14.564026 17.334090 -0.315294 -0.324443 12.831977 7.694915 13.526010 0.001524 41 C 0.186084 3.024844 9.318641 0.161677 32.864218 0.37041641E+03 0.84083151E+04 9.013242 6.476628 0.023272 1.993464 0.999718 27.394561 78.650041 0.635402 0.424658 -1.053761 -0.095463 0.025823 0.026651 0.102422 0.025560 0.030272 -0.058459 -0.002490 -0.027788 -0.079558 0.022289 0.057269 11.003883 9.027537 -0.618998 -0.825287 11.530754 7.267249 12.453358 -0.009147 42 C 1.614814 1.614719 7.764427 0.210257 28.947582 0.32479113E+03 0.71196551E+04 8.227048 6.056111 0.310550 2.103286 0.999745 25.942391 72.702188 0.659837 0.423462 -1.056674 -0.008911 -0.046805 -0.056812 0.074147 0.017904 0.035091 -0.073162 -0.034300 -0.012538 -0.087090 0.004514 0.082576 9.648306 12.229484 -2.481613 -3.118084 7.974767 4.066156 8.740666 -0.007903 43 C 2.457799 5.379248 1.331551 0.090525 25.801679 0.31122946E+03 0.67806601E+04 7.693166 5.947521 0.143999 2.061589 0.999804 26.028986 73.805591 0.659618 0.426209 -1.050199 -0.024015 -0.041368 -0.011612 0.049222 0.011335 -0.040476 0.013125 -0.038627 0.065354 -0.056407 0.011419 0.044987 8.619595 10.589432 -0.881500 2.971243 9.335899 -1.101453 5.933453 -0.005179 44 C 3.559571 4.985798 1.895411 -0.194189 32.678216 0.41843621E+03 0.97638804E+04 8.881432 6.818804 0.217024 2.049138 0.999732 29.276613 84.416207 0.629933 0.416695 -1.061837 0.007401 -0.007936 -0.010728 0.015259 0.012616 -0.008834 0.005508 0.001876 0.027660 -0.020668 0.006897 0.013771 10.028392 12.287944 -1.415371 3.400370 11.247978 -2.009845 6.549255 -0.000239 45 C 2.698272 2.761494 1.986249 -0.185627 32.080859 0.40667781E+03 0.94352956E+04 8.788864 6.739740 0.092637 2.009277 0.999698 29.251687 84.487618 0.630281 0.418858 -1.058983 0.008845 -0.001511 0.014611 0.017147 -0.006481 -0.013340 0.007282 -0.022896 0.036085 -0.023046 0.000837 0.022209 9.877524 12.159059 -0.748327 3.937025 10.214797 -2.567504 7.258717 -0.000081 46 C 1.629201 3.229438 1.414634 0.070763 26.745135 0.32192079E+03 0.70564754E+04 7.823377 6.019844 0.258779 2.094240 0.999856 26.210346 73.977244 0.661934 0.422136 -1.055197 0.010968 0.052254 -0.009610 0.054250 0.026133 -0.028009 0.017199 -0.030857 0.056127 -0.054456 0.020923 0.033533 8.753272 10.331747 -0.757833 3.243878 9.421620 -1.959761 6.506451 -0.006013 47 C 3.713381 3.645970 2.227745 0.175505 30.774033 0.35908316E+03 0.80697870E+04 8.779677 6.483382 -0.257459 1.940934 0.998736 25.480638 72.256120 0.620868 0.438975 -1.047418 0.003105 -0.002975 0.005639 0.007092 -0.003809 -0.018564 -0.011886 0.018613 0.098222 -0.030796 -0.010672 0.041468 10.243949 12.832577 -1.649367 3.727866 11.116127 -2.818694 6.783144 -0.007163 48 C 4.904027 3.180125 2.761694 -0.181389 49.729047 0.53082861E+03 0.13031633E+05 11.536548 7.618273 -0.061459 1.947385 0.999238 30.118501 86.579877 0.608515 0.410006 -1.075461 -0.020986 0.018788 -0.021339 0.035338 0.005597 -0.010894 -0.044996 0.031127 -0.064277 -0.059164 0.017925 0.041238 14.564026 17.334102 0.315291 -0.324443 12.831973 -7.694910 13.526002 0.001524 49 C 4.798462 2.221156 3.779744 0.161676 32.864305 0.37041770E+03 0.84083516E+04 9.013254 6.476637 0.023270 1.993463 0.999718 27.394617 78.650228 0.635402 0.424657 -1.053762 -0.095462 -0.025823 0.026652 0.102422 -0.025560 0.030273 0.058458 -0.002490 -0.027787 -0.079558 0.022290 0.057269 11.003899 9.027552 0.618998 -0.825289 11.530770 -7.267258 12.453374 -0.009147 50 C 6.227192 3.631281 2.225529 0.210258 28.947620 0.32479160E+03 0.71196679E+04 8.227053 6.056113 0.310552 2.103286 0.999745 25.942417 72.702272 0.659837 0.423462 -1.056674 -0.008911 0.046806 -0.056812 0.074147 -0.017905 0.035091 0.073162 -0.034299 -0.012536 -0.087090 0.004514 0.082576 9.648312 12.229496 2.481615 -3.118087 7.974771 -4.066157 8.740669 -0.007906 51 C 1.130823 0.133248 4.207347 0.090526 25.801676 0.31122943E+03 0.67806591E+04 7.693164 5.947519 0.144000 2.061589 0.999804 26.028987 73.805582 0.659618 0.426209 -1.050199 0.024015 -0.041367 0.011612 0.049222 -0.011335 -0.040476 -0.013125 -0.038626 0.065354 -0.056406 0.011419 0.044987 8.619592 10.589429 0.881500 2.971242 9.335897 1.101451 5.933451 -0.005176 52 C 0.029051 10.231798 3.643487 -0.194189 32.678223 0.41843634E+03 0.97638841E+04 8.881433 6.818805 0.217023 2.049138 0.999732 29.276615 84.416213 0.629933 0.416695 -1.061837 -0.007401 -0.007936 0.010728 0.015259 -0.012616 -0.008834 -0.005508 0.001875 0.027660 -0.020668 0.006897 0.013771 10.028394 12.287945 1.415372 3.400372 11.247978 2.009845 6.549258 -0.000238 53 C 0.890350 8.007494 3.552649 -0.185627 32.080813 0.40667713E+03 0.94352755E+04 8.788855 6.739734 0.092639 2.009278 0.999697 29.251659 84.487507 0.630281 0.418858 -1.058983 -0.008846 -0.001512 -0.014611 0.017147 0.006481 -0.013340 -0.007282 -0.022895 0.036086 -0.023046 0.000837 0.022210 9.877513 12.159047 0.748327 3.937019 10.214786 2.567499 7.258707 -0.000081 54 C 1.959421 8.475438 4.124263 0.070764 26.745113 0.32192050E+03 0.70564666E+04 7.823370 6.019839 0.258782 2.094242 0.999856 26.210329 73.977161 0.661935 0.422136 -1.055197 -0.010968 0.052254 0.009610 0.054250 -0.026133 -0.028009 -0.017199 -0.030857 0.056127 -0.054455 0.020922 0.033533 8.753264 10.331739 0.757832 3.243873 9.421611 1.959760 6.506443 -0.006011 55 C -0.124759 8.891970 3.311153 0.175505 30.774007 0.35908286E+03 0.80697784E+04 8.779674 6.483380 -0.257458 1.940934 0.998736 25.480620 72.256057 0.620868 0.438975 -1.047418 -0.003105 -0.002975 -0.005639 0.007092 0.003809 -0.018564 0.011886 0.018613 0.098224 -0.030796 -0.010672 0.041469 10.243944 12.832567 1.649366 3.727865 11.116123 2.818694 6.783142 -0.007162 56 C 6.885595 8.426125 2.777203 -0.181390 49.729051 0.53082857E+03 0.13031633E+05 11.536552 7.618275 -0.061461 1.947384 0.999238 30.118499 86.579890 0.608515 0.410006 -1.075461 0.020986 0.018788 0.021339 0.035337 -0.005597 -0.010894 0.044995 0.031128 -0.064276 -0.059163 0.017925 0.041238 14.564031 17.334097 -0.315293 -0.324443 12.831985 7.694918 13.526011 0.001524 57 C 6.991160 7.467156 1.759154 0.161677 32.864250 0.37041678E+03 0.84083258E+04 9.013247 6.476631 0.023270 1.993464 0.999718 27.394581 78.650116 0.635402 0.424658 -1.053762 0.095463 -0.025822 -0.026652 0.102422 0.025560 0.030272 -0.058459 -0.002490 -0.027787 -0.079558 0.022289 0.057269 11.003890 9.027544 -0.618998 -0.825287 11.530764 7.267254 12.453362 -0.009148 58 C 5.562430 8.877281 3.313368 0.210257 28.947616 0.32479155E+03 0.71196667E+04 8.227054 6.056114 0.310551 2.103286 0.999745 25.942414 72.702271 0.659837 0.423462 -1.056674 0.008911 0.046805 0.056812 0.074147 0.017904 0.035091 -0.073162 -0.034299 -0.012536 -0.087090 0.004514 0.082576 9.648313 12.229495 -2.481615 -3.118087 7.974774 4.066159 8.740670 -0.007904 59 N 5.676820 5.972046 10.000147 -0.192755 36.811086 0.49606653E+03 0.11879577E+05 9.314809 7.251991 -0.115160 1.986311 0.999440 27.684239 76.598613 0.643338 0.397563 -1.092372 -0.118401 0.046425 -0.051044 0.137039 0.024553 -0.023711 0.003691 -0.077981 0.038287 -0.060231 0.020103 0.040128 10.648935 11.556348 -0.079714 3.232101 12.731097 -1.576220 7.659361 -0.015493 60 N 5.089046 0.726046 6.616545 -0.192754 36.811068 0.49606618E+03 0.11879566E+05 9.314803 7.251986 -0.115159 1.986312 0.999440 27.684230 76.598566 0.643339 0.397563 -1.092373 0.118401 0.046425 0.051044 0.137038 -0.024553 -0.023711 -0.003691 -0.077981 0.038285 -0.060231 0.020103 0.040128 10.648929 11.556341 0.079714 3.232100 12.731088 1.576220 7.659358 -0.015494 61 N 1.500424 4.519954 1.077648 -0.192755 36.811116 0.49606688E+03 0.11879588E+05 9.314815 7.251994 -0.115164 1.986310 0.999440 27.684254 76.598685 0.643338 0.397563 -1.092372 0.118402 -0.046425 0.051043 0.137039 0.024553 -0.023711 0.003691 -0.077980 0.038286 -0.060231 0.020103 0.040127 10.648944 11.556359 -0.079715 3.232104 12.731108 -1.576221 7.659364 -0.015493 62 N 2.088198 9.765954 4.461250 -0.192754 36.811091 0.49606651E+03 0.11879576E+05 9.314808 7.251989 -0.115162 1.986311 0.999440 27.684241 76.598614 0.643338 0.397563 -1.092373 -0.118402 -0.046425 -0.051043 0.137039 -0.024553 -0.023711 -0.003691 -0.077981 0.038284 -0.060231 0.020103 0.040128 10.648935 11.556348 0.079713 3.232102 12.731095 1.576221 7.659360 -0.015494 63 O 3.474093 8.769738 6.680575 -0.424346 37.998236 0.55292829E+03 0.13391573E+05 9.131583 7.358633 0.049595 2.066837 0.997875 27.191760 71.845833 0.688631 0.367246 -1.132045 -0.094255 -0.012457 0.030792 0.099937 0.068812 -0.068996 -0.021367 -0.016372 0.032577 -0.092458 -0.014568 0.107026 10.675056 10.092519 3.489380 -2.965112 10.526539 -5.239247 11.406111 -0.003998 64 O 0.659934 6.040244 9.781915 -0.398817 39.562222 0.55304309E+03 0.13377573E+05 9.366758 7.400924 0.216045 2.141980 0.996995 26.373971 69.345081 0.681779 0.371402 -1.130339 0.001271 0.055941 -0.059145 0.081420 0.050211 -0.046932 0.004198 -0.148230 0.166950 -0.128894 0.054602 0.074292 10.863711 9.878831 3.191850 -4.191323 10.332820 -5.324761 12.379482 0.016660 65 O -0.909227 3.523738 9.936117 -0.424347 37.998291 0.55292916E+03 0.13391600E+05 9.131597 7.358642 0.049590 2.066835 0.997875 27.191764 71.845881 0.688630 0.367246 -1.132044 0.094255 -0.012458 -0.030793 0.099937 -0.068811 -0.068996 0.021367 -0.016373 0.032576 -0.092457 -0.014568 0.107025 10.675075 10.092535 -3.489388 -2.965118 10.526557 5.239259 11.406132 -0.003999 66 O 1.904932 0.794244 6.834778 -0.398816 39.562202 0.55304270E+03 0.13377561E+05 9.366752 7.400919 0.216046 2.141980 0.996995 26.373966 69.345048 0.681779 0.371402 -1.130339 -0.001271 0.055941 0.059145 0.081420 -0.050211 -0.046932 -0.004197 -0.148230 0.166949 -0.128893 0.054600 0.074293 10.863705 9.878825 -3.191848 -4.191320 10.332814 5.324759 12.379475 0.016659 67 O 3.703151 1.722262 4.397220 -0.424345 37.998305 0.55292940E+03 0.13391607E+05 9.131595 7.358640 0.049592 2.066835 0.997875 27.191783 71.845921 0.688631 0.367246 -1.132044 0.094255 0.012457 -0.030792 0.099937 0.068812 -0.068996 -0.021367 -0.016372 0.032577 -0.092458 -0.014568 0.107026 10.675071 10.092534 3.489386 -2.965117 10.526553 -5.239256 11.406127 -0.003997 68 O 6.517310 4.451756 1.295880 -0.398817 39.562283 0.55304403E+03 0.13377602E+05 9.366768 7.400931 0.216041 2.141978 0.996995 26.373991 69.345162 0.681778 0.371402 -1.130339 -0.001272 -0.055941 0.059145 0.081420 0.050211 -0.046932 0.004198 -0.148230 0.166949 -0.128894 0.054601 0.074292 10.863724 9.878848 3.191856 -4.191331 10.332832 -5.324768 12.379494 0.016660 69 O -0.114529 6.968262 1.141678 -0.424347 37.998320 0.55292959E+03 0.13391614E+05 9.131601 7.358645 0.049588 2.066834 0.997875 27.191775 71.845920 0.688630 0.367246 -1.132044 -0.094255 0.012458 0.030792 0.099937 -0.068812 -0.068996 0.021367 -0.016373 0.032576 -0.092457 -0.014568 0.107026 10.675081 10.092542 -3.489392 -2.965121 10.526565 5.239262 11.406134 -0.003999 70 O 5.272312 9.697756 4.243017 -0.398815 39.562228 0.55304313E+03 0.13377574E+05 9.366757 7.400923 0.216043 2.141979 0.996995 26.373974 69.345084 0.681779 0.371402 -1.130339 0.001271 -0.055941 -0.059144 0.081419 -0.050211 -0.046932 -0.004197 -0.148230 0.166949 -0.128893 0.054601 0.074293 10.863711 9.878831 -3.191850 -4.191323 10.332822 5.324762 12.379479 0.016659 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 2.005849 The total net atomic charge of the unit cell is 0.000004 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= 18540 The rms potential error without charges in kcal/mol is= 1.75118 The rms potential error with partial charges in kcal/mol is= 0.58502 The RRMSE value at monopole order= 0.33407 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.57520 The RRMSE value at monopole order with cloud penetration is= 0.32846 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30917 The RRMSE value at dipole order= 0.17655 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29555 The RRMSE value at dipole order with cloud penetration= 0.16877 ****************************************************** 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.