64 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.797000 0.000000 0.000000 }, { -0.683350 10.023734 0.000000 }, { -3.619161 -4.941266 12.116951 }] Zn 0.099471 -2.454654 9.024463 0.749080 Zn 3.395018 7.537122 3.092488 0.749079 Zn -2.151255 2.541234 6.058475 0.712820 Zn 1.747244 2.541234 6.058475 0.711257 H -2.201011 5.321128 7.660336 0.105718 H 1.711292 5.452255 7.714863 0.115734 H -2.133737 -0.417926 7.580365 0.113920 H 1.774874 -0.349680 7.508875 0.103353 H 3.619069 -3.626916 10.265481 0.104632 H 2.245940 -0.233807 0.644622 0.123775 H 4.287942 -1.261950 10.242459 0.102868 H 5.234289 5.473044 0.616753 0.130953 H 5.695500 -0.238660 4.456615 0.105718 H 1.783197 -0.369787 4.402088 0.115734 H 5.628226 5.500394 4.536586 0.113920 H 1.719615 5.432148 4.608076 0.103353 H -0.124580 8.709384 1.851470 0.104633 H 1.931899 -4.707459 11.472329 0.123776 H -0.793453 6.344418 1.874492 0.102869 H -1.739800 -0.390576 11.500198 0.130953 C -1.286016 5.101339 7.528262 0.162015 C 0.816567 5.171689 7.559766 0.172162 C -1.236051 -0.142627 7.433749 0.179339 C 0.863759 -0.106767 7.394975 0.166334 C -1.531447 -3.581146 10.637471 0.573493 C -2.618743 -4.285898 11.397204 -0.027877 C 3.845116 -4.158795 11.019155 -0.131306 C 1.337267 -0.136591 0.384107 -0.100965 C 4.107552 -0.721755 11.002192 -0.140493 C 6.132326 5.287153 0.367144 -0.104277 C 2.779880 -0.452003 11.365700 -0.023563 C 1.633974 -1.017964 10.570828 0.559292 C 4.780505 -0.018871 4.588689 0.162015 C 2.677922 -0.089221 4.557185 0.172162 C 4.730540 5.225095 4.683202 0.179339 C 2.630730 5.189235 4.721976 0.166334 C 5.025936 8.663614 1.479480 0.573494 C 6.113232 9.368366 0.719747 -0.027877 C -0.350627 9.241263 1.097796 -0.131315 C 2.840572 -4.804675 11.732844 -0.100977 C -0.613063 5.804223 1.114759 -0.140500 C -2.637837 -0.204685 11.749807 -0.104287 C 0.714609 5.534471 0.751251 -0.023563 C 1.860515 6.100432 1.546123 0.559292 N -0.879253 4.016135 6.903027 -0.215963 N 0.498674 4.051840 6.923626 -0.219142 N -0.262199 5.870683 7.962049 -0.260571 N -0.905198 0.998159 6.846077 -0.223269 N 0.474545 1.016060 6.821843 -0.217739 N -0.165581 -0.870716 7.800893 -0.268368 N 4.373742 1.066333 5.213924 -0.215963 N 2.995815 1.030628 5.193325 -0.219142 N 3.756688 -0.788215 4.154902 -0.260571 N 4.399687 4.084309 5.270874 -0.223270 N 3.019944 4.066408 5.295108 -0.217739 N 3.660070 5.953184 4.316058 -0.268367 O -1.826785 -2.966367 9.574815 -0.593689 O -0.364373 -3.580171 11.062776 -0.529791 O 1.919822 -1.919635 9.704466 -0.582373 O 0.480066 -0.573856 10.752582 -0.535303 O 5.321274 8.048835 2.542136 -0.593689 O 3.858862 8.662639 1.054175 -0.529791 O 1.574667 7.002103 2.412485 -0.582373 O 3.014423 5.656324 1.364369 -0.535302 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 0.099471 -2.454654 9.024463 0.749080 108.043922 0.22131447E+04 0.73367271E+05 18.442963 15.294812 0.519995 1.987271 0.998608 49.508024 137.480058 0.466126 0.396378 -1.147706 -0.004628 0.002915 0.079335 0.079524 -0.009193 -0.003007 0.007344 0.087672 -0.041239 -0.039805 -0.012074 0.051879 21.684096 16.313508 4.845366 -0.586057 28.301805 -0.300342 20.436975 0.000032 2 Zn 3.395018 7.537122 3.092488 0.749079 108.043984 0.22131461E+04 0.73367329E+05 18.442968 15.294816 0.519997 1.987271 0.998608 49.508041 137.480112 0.466126 0.396378 -1.147706 0.004628 -0.002915 -0.079335 0.079524 -0.009193 -0.003007 0.007344 0.087672 -0.041240 -0.039805 -0.012074 0.051879 21.684104 16.313514 4.845369 -0.586055 28.301816 -0.300340 20.436982 0.000032 3 Zn -2.151255 2.541234 6.058475 0.712820 106.579526 0.19088918E+04 0.60867056E+05 18.145971 14.189503 0.875338 2.097786 0.996045 48.776191 132.008066 0.485647 0.395534 -1.150526 -0.000000 0.000000 0.000000 0.000000 -0.003991 -0.346356 0.007140 0.229725 0.803439 -0.250721 -0.248632 0.499352 21.501235 21.792787 -0.532959 8.469167 27.393847 0.247443 15.317071 0.000175 4 Zn 1.747244 2.541234 6.058475 0.711257 106.609438 0.19245977E+04 0.61496660E+05 18.160444 14.256771 0.888085 2.099726 0.996236 48.890033 132.475810 0.484017 0.396035 -1.150107 -0.000000 0.000000 0.000000 0.000000 -0.024345 0.346872 -0.037289 0.242790 0.804251 -0.258083 -0.246441 0.504524 21.442950 21.734543 0.123159 -8.384382 27.272120 -0.056284 15.322186 0.000173 5 H -2.201011 5.321128 7.660336 0.105718 1.247753 0.92116955E+01 0.93734822E+02 1.911521 1.773034 -1.263904 2.274734 0.995583 3.708224 10.589785 0.470348 1.279752 -0.708501 -0.052725 0.013997 0.013869 0.056287 -0.001383 0.000725 -0.001279 0.022161 -0.055320 -0.018548 -0.001855 0.020403 1.957024 2.603813 -0.285361 -0.149001 1.591408 0.154250 1.675851 0.000040 6 H 1.711292 5.452255 7.714863 0.115734 1.116178 0.78967359E+01 0.77202714E+02 1.781305 1.648478 -0.856740 2.485891 0.998941 3.383302 9.424087 0.485480 1.290477 -0.708089 0.050780 0.022333 0.018364 0.058435 0.006893 0.001925 0.010325 0.015369 -0.046023 -0.020591 0.001614 0.018977 1.823924 2.408998 0.297376 0.164519 1.506469 0.122965 1.556304 0.000050 7 H -2.133737 -0.417926 7.580365 0.113920 1.110231 0.78583340E+01 0.76628542E+02 1.765716 1.637784 -0.838318 2.493141 0.999091 3.359980 9.305234 0.490718 1.280011 -0.710505 -0.051288 -0.022650 0.018507 0.059043 0.007466 -0.002441 -0.009050 0.016569 -0.048400 -0.020248 0.000126 0.020122 1.806431 2.387665 0.290824 -0.139585 1.496753 -0.117020 1.534875 0.000048 8 H 1.774874 -0.349680 7.508875 0.103353 1.228750 0.90780089E+01 0.92073085E+02 1.898737 1.766090 -1.199239 2.306956 0.995969 3.672707 10.484468 0.468703 1.288446 -0.707029 0.053553 -0.016611 0.014274 0.057858 -0.004103 0.000608 0.000420 0.021405 -0.062530 -0.020864 -0.001027 0.021890 1.941383 2.572995 -0.294396 0.103651 1.586343 -0.134134 1.664812 0.000037 9 H 3.619069 -3.626916 10.265481 0.104632 1.205889 0.90482907E+01 0.92510269E+02 1.913774 1.786925 -1.507296 2.146544 0.992607 4.076590 12.026308 0.452694 1.323358 -0.696141 -0.012181 0.026308 -0.023389 0.037249 0.003336 0.006227 -0.008084 0.014024 0.011121 -0.014555 0.003295 0.011259 1.967586 1.776790 -0.145526 0.192528 2.012705 -0.493933 2.113264 0.000032 10 H 2.245940 -0.233807 0.644622 0.123775 1.134218 0.83221819E+01 0.83184820E+02 1.837737 1.715790 -1.380015 2.227684 0.992940 3.790193 10.994871 0.461931 1.326547 -0.696899 0.038913 -0.010026 0.009972 0.041402 -0.001362 0.005969 -0.005992 0.006286 -0.002211 -0.008635 -0.000951 0.009586 1.887078 2.545427 -0.114524 0.260163 1.524655 -0.153154 1.591153 0.000033 11 H 4.287942 -1.261950 10.242459 0.102868 1.230032 0.93281039E+01 0.96053192E+02 1.935751 1.811839 -1.524966 2.137416 0.992020 4.100770 12.121511 0.450724 1.319706 -0.696962 0.009623 -0.026630 -0.023397 0.036731 0.000745 -0.003591 0.008104 0.013998 0.012362 -0.013191 0.003381 0.009810 1.986602 1.788154 -0.134058 -0.148570 2.028512 0.502048 2.143142 0.000034 12 H 5.234289 5.473044 0.616753 0.130953 1.037568 0.74026165E+01 0.72456931E+02 1.789265 1.661022 -1.365961 2.238738 0.992923 3.811168 11.240683 0.447729 1.397644 -0.682183 -0.039812 0.010100 0.009251 0.042102 -0.000630 -0.002873 0.006680 0.005762 -0.011315 -0.009449 0.002425 0.007023 1.849265 2.509985 -0.181811 -0.260983 1.495022 0.163974 1.542790 0.000023 13 H 5.695500 -0.238660 4.456615 0.105718 1.247753 0.92116903E+01 0.93734753E+02 1.911520 1.773033 -1.263902 2.274735 0.995584 3.708223 10.589780 0.470348 1.279752 -0.708501 0.052725 -0.013997 -0.013869 0.056287 -0.001383 0.000725 -0.001279 0.022161 -0.055320 -0.018548 -0.001855 0.020403 1.957023 2.603811 -0.285361 -0.149000 1.591408 0.154250 1.675850 0.000040 14 H 1.783197 -0.369787 4.402088 0.115734 1.116177 0.78967303E+01 0.77202647E+02 1.781305 1.648478 -0.856739 2.485892 0.998941 3.383301 9.424084 0.485480 1.290477 -0.708089 -0.050780 -0.022333 -0.018364 0.058435 0.006893 0.001925 0.010325 0.015369 -0.046023 -0.020591 0.001614 0.018977 1.823923 2.408997 0.297376 0.164518 1.506469 0.122965 1.556303 0.000049 15 H 5.628226 5.500394 4.536586 0.113920 1.110230 0.78583246E+01 0.76628428E+02 1.765715 1.637783 -0.838316 2.493141 0.999091 3.359978 9.305227 0.490718 1.280012 -0.710505 0.051288 0.022650 -0.018507 0.059043 0.007466 -0.002441 -0.009050 0.016569 -0.048400 -0.020248 0.000126 0.020122 1.806430 2.387663 0.290824 -0.139585 1.496752 -0.117020 1.534874 0.000048 16 H 1.719615 5.432148 4.608076 0.103353 1.228751 0.90780141E+01 0.92073153E+02 1.898738 1.766091 -1.199240 2.306955 0.995969 3.672708 10.484473 0.468703 1.288447 -0.707029 -0.053553 0.016611 -0.014274 0.057858 -0.004103 0.000608 0.000420 0.021405 -0.062530 -0.020864 -0.001027 0.021890 1.941384 2.572996 -0.294396 0.103651 1.586344 -0.134134 1.664813 0.000037 17 H -0.124580 8.709384 1.851470 0.104633 1.205883 0.90482442E+01 0.92509682E+02 1.913769 1.786921 -1.507293 2.146546 0.992607 4.076581 12.026277 0.452695 1.323360 -0.696141 0.012181 -0.026308 0.023389 0.037249 0.003336 0.006227 -0.008084 0.014024 0.011120 -0.014555 0.003295 0.011259 1.967581 1.776786 -0.145525 0.192527 2.012699 -0.493930 2.113257 0.000032 18 H 1.931899 -4.707459 11.472329 0.123776 1.134209 0.83221078E+01 0.83183901E+02 1.837728 1.715784 -1.380008 2.227688 0.992940 3.790180 10.994825 0.461931 1.326548 -0.696899 -0.038913 0.010026 -0.009971 0.041402 -0.001362 0.005969 -0.005992 0.006286 -0.002211 -0.008634 -0.000952 0.009586 1.887069 2.545411 -0.114522 0.260160 1.524650 -0.153153 1.591147 0.000033 19 H -0.793453 6.344418 1.874492 0.102869 1.230027 0.93280626E+01 0.96052682E+02 1.935748 1.811837 -1.524964 2.137417 0.992020 4.100764 12.121497 0.450723 1.319708 -0.696961 -0.009623 0.026630 0.023397 0.036731 0.000746 -0.003591 0.008104 0.013998 0.012362 -0.013191 0.003381 0.009810 1.986599 1.788151 -0.134057 -0.148569 2.028508 0.502046 2.143137 0.000034 20 H -1.739800 -0.390576 11.500198 0.130953 1.037563 0.74025741E+01 0.72456424E+02 1.789260 1.661018 -1.365957 2.238741 0.992924 3.811161 11.240661 0.447728 1.397646 -0.682182 0.039812 -0.010100 -0.009251 0.042102 -0.000630 -0.002873 0.006680 0.005762 -0.011315 -0.009448 0.002425 0.007023 1.849260 2.509975 -0.181810 -0.260981 1.495019 0.163974 1.542787 0.000023 21 C -1.286016 5.101339 7.528262 0.162015 24.164019 0.30814789E+03 0.66825276E+04 7.381247 5.930226 0.171249 2.074828 0.999816 25.481974 71.585418 0.659948 0.427971 -1.051363 0.053537 -0.002667 0.036476 0.064837 -0.014497 -0.009018 -0.046065 0.012841 0.093045 -0.054937 -0.002741 0.057678 8.094367 9.935219 -0.612851 -0.184550 8.268953 2.951438 6.078930 0.000053 22 C 0.816567 5.171689 7.559766 0.172162 23.664826 0.29659398E+03 0.63472494E+04 7.201682 5.770391 0.430052 2.168986 0.999897 24.709766 68.127873 0.679835 0.420997 -1.059609 -0.052248 -0.003966 0.033934 0.062426 0.025998 0.013615 -0.025131 0.003172 0.095518 -0.051253 0.008728 0.042524 7.878271 9.940968 0.260500 -0.079375 7.875921 2.667421 5.817924 0.000057 23 C -1.236051 -0.142627 7.433749 0.179339 23.605380 0.29801579E+03 0.63969371E+04 7.243814 5.826556 0.347077 2.144065 0.999828 24.794755 68.873541 0.667971 0.427185 -1.053832 0.052784 0.003329 0.037130 0.064621 0.028009 -0.013936 0.025040 0.009406 0.105545 -0.054822 0.010030 0.044792 7.914042 9.971774 0.274757 0.176944 8.030816 -2.617420 5.739535 0.000057 24 C 0.863759 -0.106767 7.394975 0.166334 24.278832 0.31277635E+03 0.68193663E+04 7.445820 6.005232 0.048460 2.033946 0.999668 25.699412 72.777593 0.649739 0.432371 -1.046966 -0.049374 0.005340 0.037960 0.062508 -0.017802 0.013047 0.042288 0.021472 0.085258 -0.057196 0.005299 0.051898 8.155106 9.967967 -0.585249 -0.004964 8.418385 -2.885344 6.078967 0.000046 25 C -1.531447 -3.581146 10.637471 0.573493 23.096474 0.26044659E+03 0.54583394E+04 7.549834 5.750215 -0.133256 2.008007 0.999154 22.875745 64.821575 0.613880 0.476081 -1.015701 0.026510 0.056449 -0.024696 0.067076 -0.040022 -0.000084 0.055342 -0.110956 -0.027981 -0.070582 -0.028515 0.099097 8.782655 11.073988 2.454154 -2.209811 6.765096 -3.109522 8.508882 0.000045 26 C -2.618743 -4.285898 11.397204 -0.027877 37.833575 0.45411317E+03 0.10731845E+05 9.775981 7.083321 -0.026771 1.991931 0.999290 27.687352 78.333599 0.625540 0.414325 -1.071627 -0.033391 -0.005982 0.036310 0.049690 -0.003827 -0.000707 -0.005676 -0.015639 -0.045498 -0.016306 -0.000880 0.017186 11.671940 14.881712 2.817178 -2.522338 9.469796 -5.141710 10.664312 0.000045 27 C 3.845116 -4.158795 11.019155 -0.131306 35.842632 0.48328547E+03 0.11759781E+05 9.647470 7.492989 -0.260641 1.877341 0.999231 31.135506 93.458749 0.577794 0.435650 -1.043925 -0.006523 0.014353 0.050025 0.052451 -0.014611 0.010679 -0.011031 -0.025801 -0.024195 -0.019538 -0.009676 0.029214 10.823858 14.530546 1.812132 -1.125722 8.839972 -3.839192 9.101057 0.000073 28 C 1.337267 -0.136591 0.384107 -0.100965 34.566650 0.45435468E+03 0.10866190E+05 9.396155 7.243076 -0.128459 1.933830 0.999152 29.961255 88.617255 0.591482 0.432994 -1.047476 -0.024189 -0.017133 -0.015171 0.033299 -0.015653 0.012436 0.009292 -0.018366 -0.102706 -0.040325 0.005003 0.035322 10.558801 12.283431 1.664630 -1.085719 9.163243 -4.877648 10.229730 0.000069 29 C 4.107552 -0.721755 11.002192 -0.140493 36.120981 0.49001561E+03 0.11963069E+05 9.683040 7.530400 -0.242303 1.879978 0.999198 31.363689 94.253951 0.578117 0.433968 -1.045090 0.003929 -0.011765 0.045944 0.047589 -0.007214 -0.011946 0.018659 -0.025589 -0.028096 -0.023284 -0.007484 0.030768 10.867360 15.100406 0.892360 1.543517 8.297731 3.604230 9.203944 0.000072 30 C 6.132326 5.287153 0.367144 -0.104277 35.101726 0.46446205E+03 0.11182026E+05 9.551352 7.364332 -0.177622 1.919985 0.998746 30.145496 89.795616 0.581016 0.437873 -1.043347 0.024916 0.005893 -0.012881 0.028661 -0.002321 -0.012805 -0.007809 -0.017217 -0.102956 -0.038879 0.012083 0.026796 10.738620 13.025438 1.121177 1.497656 8.704014 4.702794 10.486408 0.000073 31 C 2.779880 -0.452003 11.365700 -0.023563 37.893361 0.45590769E+03 0.10784100E+05 9.788759 7.096329 -0.007175 1.997057 0.999337 27.693316 78.367684 0.625140 0.414211 -1.071779 0.030424 0.002579 0.038178 0.048886 -0.005506 0.000936 0.008639 -0.016187 -0.069140 -0.024870 0.002149 0.022721 11.673823 15.512455 1.861236 2.984158 8.690622 4.800330 10.818390 0.000049 32 C 1.633974 -1.017964 10.570828 0.559292 24.129931 0.27154932E+03 0.57410116E+04 7.719650 5.840697 -0.088192 2.016065 0.999456 23.135304 65.481521 0.614971 0.471099 -1.020100 -0.036058 -0.060598 -0.014762 0.072043 0.001234 -0.034777 -0.063861 -0.086880 0.082236 -0.075288 -0.021419 0.096708 8.980797 11.576059 1.073461 2.713715 7.431990 3.229755 7.934342 0.000045 33 C 4.780505 -0.018871 4.588689 0.162015 24.164013 0.30814782E+03 0.66825255E+04 7.381246 5.930225 0.171251 2.074828 0.999816 25.481970 71.585396 0.659949 0.427971 -1.051364 -0.053537 0.002667 -0.036476 0.064837 -0.014497 -0.009018 -0.046065 0.012841 0.093045 -0.054937 -0.002741 0.057678 8.094365 9.935217 -0.612850 -0.184550 8.268950 2.951437 6.078928 0.000053 34 C 2.677922 -0.089221 4.557185 0.172162 23.664834 0.29659412E+03 0.63472532E+04 7.201684 5.770393 0.430052 2.168986 0.999897 24.709772 68.127898 0.679835 0.420997 -1.059609 0.052248 0.003966 -0.033934 0.062426 0.025998 0.013614 -0.025131 0.003172 0.095519 -0.051253 0.008728 0.042524 7.878273 9.940970 0.260500 -0.079376 7.875924 2.667422 5.817926 0.000057 35 C 4.730540 5.225095 4.683202 0.179339 23.605371 0.29801568E+03 0.63969341E+04 7.243812 5.826555 0.347078 2.144066 0.999828 24.794749 68.873515 0.667971 0.427185 -1.053832 -0.052784 -0.003329 -0.037130 0.064621 0.028009 -0.013936 0.025040 0.009406 0.105545 -0.054822 0.010030 0.044792 7.914039 9.971772 0.274757 0.176944 8.030813 -2.617419 5.739533 0.000057 36 C 2.630730 5.189235 4.721976 0.166334 24.278836 0.31277642E+03 0.68193683E+04 7.445821 6.005233 0.048461 2.033946 0.999668 25.699416 72.777611 0.649739 0.432371 -1.046966 0.049374 -0.005341 -0.037960 0.062508 -0.017802 0.013047 0.042288 0.021472 0.085258 -0.057196 0.005299 0.051898 8.155108 9.967969 -0.585249 -0.004964 8.418386 -2.885344 6.078968 0.000047 37 C 5.025936 8.663614 1.479480 0.573494 23.096456 0.26044629E+03 0.54583312E+04 7.549831 5.750212 -0.133255 2.008008 0.999154 22.875725 64.821498 0.613880 0.476081 -1.015701 -0.026510 -0.056449 0.024696 0.067076 -0.040023 -0.000084 0.055342 -0.110956 -0.027981 -0.070582 -0.028515 0.099097 8.782652 11.073984 2.454153 -2.209811 6.765093 -3.109521 8.508878 0.000045 38 C 6.113232 9.368366 0.719747 -0.027877 37.833480 0.45411177E+03 0.10731804E+05 9.775963 7.083308 -0.026769 1.991932 0.999290 27.687318 78.333475 0.625540 0.414325 -1.071627 0.033391 0.005983 -0.036309 0.049690 -0.003827 -0.000707 -0.005676 -0.015639 -0.045498 -0.016306 -0.000880 0.017186 11.671918 14.881683 2.817169 -2.522330 9.469779 -5.141700 10.664293 0.000045 39 C -0.350627 9.241263 1.097796 -0.131315 35.842896 0.48329000E+03 0.11759921E+05 9.647527 7.493032 -0.260651 1.877336 0.999231 31.135644 93.459338 0.577791 0.435651 -1.043924 0.006523 -0.014353 -0.050025 0.052450 -0.014611 0.010679 -0.011031 -0.025802 -0.024195 -0.019538 -0.009676 0.029214 10.823922 14.530646 1.812146 -1.125732 8.840020 -3.839211 9.101101 0.000074 40 C 2.840572 -4.804675 11.732844 -0.100977 34.566964 0.45435979E+03 0.10866346E+05 9.396224 7.243128 -0.128473 1.933824 0.999152 29.961415 88.617941 0.591478 0.432996 -1.047475 0.024189 0.017133 0.015171 0.033299 -0.015653 0.012436 0.009292 -0.018367 -0.102707 -0.040326 0.005003 0.035323 10.558881 12.283509 1.664648 -1.085735 9.163320 -4.877696 10.229814 0.000069 41 C -0.613063 5.804223 1.114759 -0.140500 36.121190 0.49001923E+03 0.11963181E+05 9.683085 7.530434 -0.242311 1.879975 0.999198 31.363797 94.254416 0.578115 0.433968 -1.045089 -0.003929 0.011765 -0.045944 0.047589 -0.007214 -0.011947 0.018659 -0.025589 -0.028096 -0.023285 -0.007483 0.030768 10.867411 15.100489 0.892364 1.543524 8.297766 3.604243 9.203979 0.000073 42 C -2.637837 -0.204685 11.749807 -0.104287 35.102015 0.46446676E+03 0.11182171E+05 9.551416 7.364379 -0.177635 1.919979 0.998746 30.145646 89.796273 0.581013 0.437874 -1.043346 -0.024916 -0.005894 0.012881 0.028661 -0.002321 -0.012805 -0.007810 -0.017218 -0.102958 -0.038879 0.012083 0.026797 10.738693 13.025515 1.121191 1.497674 8.704079 4.702836 10.486487 0.000073 43 C 0.714609 5.534471 0.751251 -0.023563 37.893310 0.45590684E+03 0.10784076E+05 9.788751 7.096323 -0.007175 1.997058 0.999337 27.693299 78.367642 0.625140 0.414211 -1.071778 -0.030424 -0.002579 -0.038178 0.048886 -0.005506 0.000936 0.008639 -0.016187 -0.069140 -0.024870 0.002148 0.022721 11.673814 15.512441 1.861232 2.984154 8.690617 4.800327 10.818384 0.000049 44 C 1.860515 6.100432 1.546123 0.559292 24.129943 0.27154941E+03 0.57410143E+04 7.719653 5.840699 -0.088192 2.016065 0.999456 23.135310 65.481548 0.614971 0.471099 -1.020100 0.036058 0.060598 0.014762 0.072043 0.001234 -0.034776 -0.063860 -0.086880 0.082236 -0.075288 -0.021419 0.096707 8.980802 11.576066 1.073464 2.713719 7.431993 3.229758 7.934348 0.000045 45 N -0.879253 4.016135 6.903027 -0.215963 35.184801 0.49021544E+03 0.11608643E+05 8.799283 7.024299 0.372707 2.132338 0.999706 27.533912 73.745311 0.685269 0.377442 -1.115804 0.133654 0.072232 0.071524 0.167918 -0.028941 -0.010424 -0.000815 0.086212 -0.070371 -0.041064 -0.023661 0.064725 9.916540 10.895243 0.760220 0.943225 11.775565 3.804925 7.078812 0.000058 46 N 0.498674 4.051840 6.923626 -0.219142 35.311166 0.49670563E+03 0.11793620E+05 8.819650 7.071471 0.352443 2.124762 0.999617 27.611959 73.899923 0.683292 0.377530 -1.116444 -0.140896 0.068168 0.065610 0.169715 0.036589 0.009147 0.005715 0.079382 -0.077471 -0.041346 -0.026746 0.068092 9.950712 11.023829 -1.384984 -1.324174 11.688250 3.750326 7.140059 0.000053 47 N -0.262199 5.870683 7.962049 -0.260571 35.888561 0.49829301E+03 0.11861796E+05 9.015092 7.136509 0.162343 2.084680 0.999064 27.300347 73.585585 0.671309 0.383282 -1.110259 0.010163 -0.114913 -0.021103 0.117276 0.010248 0.007972 -0.011572 0.116596 -0.063010 -0.053362 -0.016866 0.070228 10.414322 9.455437 -0.822596 -0.644172 13.097835 5.452165 8.689694 0.000020 48 N -0.905198 0.998159 6.846077 -0.223269 35.631013 0.50274391E+03 0.11983513E+05 8.896048 7.128473 0.351925 2.123667 0.999651 27.755808 74.641085 0.677940 0.379033 -1.114367 0.141028 -0.072365 0.063345 0.170699 0.036563 -0.007593 -0.005424 0.081553 -0.073302 -0.042864 -0.025005 0.067869 10.049008 11.099494 -1.524462 1.334781 12.079415 -3.652149 6.968116 0.000056 49 N 0.474545 1.016060 6.821843 -0.217739 35.510016 0.49819581E+03 0.11855248E+05 8.883178 7.101613 0.386102 2.137114 0.999682 27.670597 74.495175 0.678032 0.379617 -1.113272 -0.135324 -0.072377 0.071174 0.169165 -0.029615 0.009456 0.000378 0.084660 -0.082469 -0.038881 -0.027372 0.066253 10.006657 10.965074 0.870123 -0.971651 12.118060 -3.699632 6.936837 0.000058 50 N -0.165581 -0.870716 7.800893 -0.268368 36.097246 0.50761378E+03 0.12162589E+05 9.078278 7.218722 0.052326 2.039917 0.999143 27.791902 75.616736 0.664041 0.384963 -1.106966 -0.008142 0.121723 -0.012804 0.122665 0.006549 -0.009019 0.008689 0.129159 -0.059208 -0.057297 -0.018257 0.075554 10.466464 9.416876 -0.543966 0.554470 12.992994 -5.471322 8.989522 0.000011 51 N 4.373742 1.066333 5.213924 -0.215963 35.184788 0.49021525E+03 0.11608637E+05 8.799280 7.024297 0.372708 2.132339 0.999706 27.533907 73.745289 0.685270 0.377442 -1.115804 -0.133654 -0.072232 -0.071524 0.167919 -0.028941 -0.010424 -0.000815 0.086212 -0.070370 -0.041064 -0.023661 0.064725 9.916537 10.895241 0.760221 0.943225 11.775559 3.804922 7.078809 0.000058 52 N 2.995815 1.030628 5.193325 -0.219142 35.311177 0.49670583E+03 0.11793626E+05 8.819653 7.071472 0.352442 2.124762 0.999617 27.611964 73.899944 0.683292 0.377530 -1.116444 0.140895 -0.068169 -0.065610 0.169715 0.036589 0.009147 0.005715 0.079382 -0.077471 -0.041346 -0.026746 0.068092 9.950715 11.023833 -1.384985 -1.324174 11.688252 3.750327 7.140060 0.000053 53 N 3.756688 -0.788215 4.154902 -0.260571 35.888565 0.49829306E+03 0.11861797E+05 9.015092 7.136509 0.162343 2.084680 0.999064 27.300349 73.585592 0.671309 0.383282 -1.110259 -0.010163 0.114913 0.021102 0.117276 0.010248 0.007972 -0.011572 0.116596 -0.063010 -0.053362 -0.016866 0.070228 10.414323 9.455437 -0.822596 -0.644172 13.097837 5.452166 8.689694 0.000020 54 N 4.399687 4.084309 5.270874 -0.223270 35.631015 0.50274396E+03 0.11983515E+05 8.896049 7.128474 0.351925 2.123667 0.999651 27.755809 74.641090 0.677940 0.379033 -1.114367 -0.141028 0.072366 -0.063345 0.170699 0.036562 -0.007593 -0.005424 0.081553 -0.073302 -0.042864 -0.025005 0.067869 10.049009 11.099498 -1.524463 1.334782 12.079414 -3.652148 6.968115 0.000056 55 N 3.019944 4.066408 5.295108 -0.217739 35.510014 0.49819579E+03 0.11855247E+05 8.883179 7.101614 0.386102 2.137114 0.999682 27.670595 74.495174 0.678032 0.379617 -1.113272 0.135324 0.072377 -0.071174 0.169165 -0.029615 0.009456 0.000378 0.084661 -0.082469 -0.038881 -0.027372 0.066253 10.006657 10.965076 0.870123 -0.971650 12.118060 -3.699631 6.936836 0.000058 56 N 3.660070 5.953184 4.316058 -0.268367 36.097250 0.50761385E+03 0.12162591E+05 9.078279 7.218722 0.052326 2.039917 0.999143 27.791904 75.616744 0.664041 0.384963 -1.106966 0.008143 -0.121723 0.012804 0.122665 0.006549 -0.009019 0.008689 0.129158 -0.059208 -0.057297 -0.018257 0.075554 10.466465 9.416877 -0.543965 0.554470 12.992994 -5.471322 8.989522 0.000012 57 O -1.826785 -2.966367 9.574815 -0.593689 34.863077 0.56411332E+03 0.13734897E+05 8.468812 7.347741 0.371557 2.163735 0.995587 28.183357 74.731422 0.700930 0.358899 -1.138250 0.017846 0.017835 0.067595 0.072151 -0.018119 -0.037825 -0.014661 -0.074834 0.086909 -0.072064 0.025615 0.046449 9.264490 8.335604 0.430411 -1.833318 8.175469 -2.977940 11.282396 0.000069 58 O -0.364373 -3.580171 11.062776 -0.529791 30.808429 0.49066069E+03 0.11520303E+05 7.754174 6.842824 0.613971 2.257551 0.997078 26.973021 69.902640 0.728958 0.357866 -1.140725 -0.008058 0.021477 0.017551 0.028883 -0.008132 0.020579 0.045360 0.034768 -0.156680 -0.080304 0.032495 0.047809 8.268562 12.456027 0.728401 0.834637 5.901721 -0.955185 6.447939 0.000072 59 O 1.919822 -1.919635 9.704466 -0.582373 36.097658 0.57413388E+03 0.14032219E+05 8.673377 7.411464 0.345292 2.158441 0.995657 28.065665 74.416904 0.698501 0.358778 -1.139021 -0.018045 -0.000384 0.064663 0.067135 0.005244 0.018891 0.020861 -0.081773 0.046746 -0.053822 0.004533 0.049288 9.559344 8.657335 0.446209 1.952420 10.174445 3.620602 9.846251 0.000059 60 O 0.480066 -0.573856 10.752582 -0.535303 32.185039 0.50891863E+03 0.12054311E+05 8.005419 6.979939 0.610468 2.248917 0.997271 27.281951 70.931239 0.720321 0.358993 -1.140236 0.005065 -0.012282 0.049067 0.050834 -0.032570 -0.036211 -0.052445 0.041153 -0.047878 -0.087216 0.037950 0.049266 8.591441 12.951761 -1.526643 -0.382446 6.420141 1.136018 6.402420 0.000081 61 O 5.321274 8.048835 2.542136 -0.593689 34.863046 0.56411268E+03 0.13734877E+05 8.468807 7.347736 0.371555 2.163735 0.995587 28.183342 74.731364 0.700930 0.358899 -1.138250 -0.017846 -0.017835 -0.067596 0.072151 -0.018119 -0.037826 -0.014661 -0.074834 0.086907 -0.072064 0.025615 0.046449 9.264484 8.335600 0.430411 -1.833316 8.175464 -2.977939 11.282389 0.000068 62 O 3.858862 8.662639 1.054175 -0.529791 30.808433 0.49066070E+03 0.11520303E+05 7.754175 6.842823 0.613972 2.257551 0.997078 26.973022 69.902639 0.728959 0.357866 -1.140725 0.008059 -0.021477 -0.017551 0.028883 -0.008132 0.020579 0.045360 0.034767 -0.156681 -0.080304 0.032495 0.047808 8.268564 12.456031 0.728402 0.834636 5.901722 -0.955186 6.447940 0.000072 63 O 1.574667 7.002103 2.412485 -0.582373 36.097661 0.57413388E+03 0.14032220E+05 8.673378 7.411465 0.345292 2.158441 0.995657 28.065664 74.416903 0.698501 0.358778 -1.139021 0.018045 0.000385 -0.064663 0.067135 0.005244 0.018891 0.020861 -0.081773 0.046746 -0.053822 0.004533 0.049289 9.559345 8.657336 0.446210 1.952420 10.174446 3.620604 9.846254 0.000059 64 O 3.014423 5.656324 1.364369 -0.535302 32.185069 0.50891917E+03 0.12054327E+05 8.005425 6.979944 0.610466 2.248916 0.997271 27.281958 70.931278 0.720320 0.358993 -1.140236 -0.005065 0.012282 -0.049067 0.050834 -0.032570 -0.036211 -0.052445 0.041154 -0.047877 -0.087215 0.037950 0.049266 8.591449 12.951775 -1.526643 -0.382445 6.420146 1.136020 6.402426 0.000081 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.003451 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= 17372 The rms potential error without charges in kcal/mol is= 16.90023 The rms potential error with partial charges in kcal/mol is= 3.02838 The RRMSE value at monopole order= 0.17919 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.02452 The RRMSE value at monopole order with cloud penetration is= 0.17896 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.04566 The RRMSE value at dipole order= 0.06187 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.04469 The RRMSE value at dipole order with cloud penetration= 0.06181 ****************************************************** 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.