69 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.327000 0.000000 0.000000 }, { -3.196866 10.595213 0.000000 }, { -1.487663 -5.088940 10.420768 }] Zn 6.792461 -2.606024 8.962069 1.003599 Zn -1.149990 8.112297 1.458699 1.003599 Zn 0.000000 0.000000 0.000000 1.082387 H -0.574567 1.796072 3.501378 0.122214 H 0.060178 1.916530 5.918996 0.112821 H 6.129852 3.087526 2.332168 0.114511 H 3.666088 2.822029 8.545030 0.112314 H 3.377685 1.038866 7.143436 0.119438 H 2.702180 5.368431 5.574069 0.129804 H 1.813504 -3.105408 9.526666 0.127989 H 3.639437 -1.923968 10.244657 0.118323 H -0.489945 0.186102 9.796564 0.123312 H 6.217038 3.710201 6.919390 0.122214 H 5.582293 3.589743 4.501772 0.112821 H -0.487381 2.418747 8.088600 0.114510 H 1.976383 2.684244 1.875738 0.112314 H 2.264786 4.467407 3.277332 0.119439 H 2.940291 0.137842 4.846699 0.129804 H 3.828967 8.611681 0.894102 0.127989 H 2.003034 7.430241 0.176111 0.118323 H 6.132416 5.320171 0.624204 0.123312 C 8.401062 2.070367 1.299470 0.622175 C 8.011859 2.387403 2.713568 -0.024143 C -1.402472 2.163194 3.712920 -0.154983 C -1.698411 2.481097 5.064493 0.085711 C -0.777882 2.267893 6.110738 -0.136979 C 6.743763 2.933768 3.013686 -0.113437 C 3.447356 5.446768 8.110484 0.612514 C 3.223913 4.290187 7.178867 -0.018472 C 3.425181 2.963729 7.658222 -0.096682 C 3.263612 1.901672 6.817266 -0.142761 C 2.858751 4.501353 5.872103 -0.160181 C 2.925148 2.093149 5.453188 0.081016 C -0.745461 -2.380389 9.224464 0.613060 C 0.459377 -1.570653 9.607948 -0.018203 C 1.725608 -2.204329 9.736124 -0.100230 C 2.817022 -1.495430 10.163375 -0.152700 C 4.197380 4.975788 0.066693 0.079665 C 0.336770 -0.229813 9.899730 -0.161937 C -2.758591 3.435906 9.121298 0.622175 C -2.369388 3.118870 7.707200 -0.024144 C 7.044943 3.343079 6.707848 -0.154983 C 7.340882 3.025176 5.356275 0.085711 C 6.420353 3.238380 4.310030 -0.136969 C -1.101292 2.572505 7.407082 -0.113427 C 2.195115 0.059505 2.310284 0.612513 C 2.418558 1.216086 3.241901 -0.018472 C 2.217290 2.542544 2.762546 -0.096683 C 2.378859 3.604601 3.603502 -0.142762 C 2.783720 1.004920 4.548665 -0.160179 C 2.717323 3.413124 4.967580 0.081018 C 6.387932 7.886662 1.196304 0.613061 C 5.183094 7.076926 0.812820 -0.018203 C 3.916863 7.710602 0.684644 -0.100230 C 2.825449 7.001703 0.257393 -0.152700 C 1.445091 0.530485 10.354075 0.079665 C 5.305701 5.736086 0.521038 -0.161938 O 9.487903 1.483521 1.118044 -0.564710 O 7.606631 2.458125 0.377440 -0.576801 O 3.148546 6.616095 7.668018 -0.571383 O 3.903688 5.247387 9.254476 -0.575238 O -0.659791 -3.632471 9.124320 -0.574625 O -1.817008 -1.721261 9.018133 -0.576204 O -3.845432 4.022752 9.302724 -0.564710 O -1.964160 3.048148 10.043328 -0.576801 O 2.493925 -1.109822 2.752750 -0.571383 O 1.738783 0.258886 1.166292 -0.575238 O 6.302262 9.138744 1.296448 -0.574626 O 7.459479 7.227534 1.402635 -0.576204 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 6.792461 -2.606024 8.962069 1.003599 67.486373 0.14154889E+04 0.42081547E+05 13.867380 12.565445 0.224392 1.967632 0.998854 42.730871 113.405041 0.492539 0.418293 -1.129197 -0.059730 0.094756 -0.039772 0.118862 -0.102184 0.046805 -0.072538 -0.082061 -0.142670 -0.086942 -0.081447 0.168389 15.044094 14.677455 2.217972 0.171168 15.124310 3.141110 15.330517 -0.000011 2 Zn -1.149990 8.112297 1.458699 1.003599 67.486365 0.14154887E+04 0.42081539E+05 13.867379 12.565444 0.224393 1.967632 0.998854 42.730870 113.405035 0.492539 0.418293 -1.129197 0.059730 -0.094756 0.039772 0.118862 -0.102184 0.046805 -0.072538 -0.082061 -0.142670 -0.086942 -0.081447 0.168389 15.044092 14.677453 2.217971 0.171168 15.124308 3.141109 15.330516 -0.000011 3 Zn 0.000000 0.000000 0.000000 1.082387 87.177198 0.15220209E+04 0.46425430E+05 17.691898 14.107281 0.045115 1.893202 0.999825 43.944267 121.074958 0.409518 0.490340 -1.077070 -0.000000 -0.000000 0.000000 0.000000 0.075651 -0.041562 0.056549 0.074085 0.105571 -0.131271 0.060613 0.070658 21.663594 19.076798 -1.024841 0.503956 26.032175 5.133870 19.881810 -0.000014 4 H -0.574567 1.796072 3.501378 0.122214 1.052243 0.77448180E+01 0.76133379E+02 1.759497 1.664710 -1.299136 2.268195 0.994285 3.707138 10.709933 0.464349 1.341829 -0.694005 0.030212 -0.018531 -0.007932 0.036319 -0.008884 0.001171 0.000327 0.004582 -0.000067 -0.009267 0.000024 0.009243 1.800964 2.237446 -0.299940 -0.216142 1.456556 0.157223 1.708892 0.000001 5 H 0.060178 1.916530 5.918996 0.112821 1.104890 0.80417312E+01 0.79357750E+02 1.784897 1.672034 -1.082854 2.364622 0.996337 3.623450 10.300074 0.476096 1.303684 -0.702915 0.030192 -0.013930 -0.005616 0.033721 -0.008999 0.003048 0.002991 0.009450 0.028451 -0.015590 0.005203 0.010387 1.832087 2.438161 -0.312774 -0.216495 1.439938 0.074931 1.618162 0.000001 6 H 6.129852 3.087526 2.332168 0.114511 1.033125 0.73075459E+01 0.70714116E+02 1.736451 1.615399 -1.054509 2.382412 0.996576 3.605181 10.293517 0.472664 1.339119 -0.695187 -0.026370 0.006989 -0.026722 0.038187 -0.008705 0.005285 0.001274 0.015335 0.009256 -0.013833 0.001648 0.012185 1.799625 1.913713 -0.190216 0.454967 1.400155 -0.160865 2.085006 0.000001 7 H 3.666088 2.822029 8.545030 0.112314 1.033860 0.74335254E+01 0.72843302E+02 1.782685 1.663400 -1.334882 2.244357 0.993496 3.869747 11.424129 0.447797 1.395822 -0.682330 0.012991 -0.006088 0.034854 0.037691 -0.002632 0.008000 -0.000825 -0.014085 0.012380 -0.013101 0.004260 0.008842 1.852228 1.499127 0.043705 0.219914 1.528746 -0.137639 2.528811 -0.000000 8 H 3.377685 1.038866 7.143436 0.119438 1.053090 0.77436221E+01 0.74717226E+02 1.655272 1.586886 -0.837541 2.484762 0.999342 3.281686 8.839735 0.520536 1.219492 -0.724124 0.003835 -0.032870 0.013879 0.035885 -0.001106 0.006113 0.000800 -0.023033 0.015069 -0.015887 0.006727 0.009160 1.669913 1.352879 -0.053234 0.047188 2.017795 -0.310119 1.639065 -0.000004 9 H 2.702180 5.368431 5.574069 0.129804 1.106094 0.82922158E+01 0.81081456E+02 1.686858 1.624448 -1.043458 2.395770 0.997863 3.271051 8.759984 0.524907 1.193363 -0.730839 -0.007612 0.036260 -0.012083 0.038971 -0.003555 0.004795 -0.007282 -0.015195 0.007437 -0.010650 -0.002794 0.013444 1.687852 1.381429 -0.105349 0.083468 2.063202 -0.113509 1.618924 -0.000002 10 H 1.813504 -3.105408 9.526666 0.127989 1.050271 0.75235938E+01 0.72067739E+02 1.656293 1.567278 -0.875665 2.475812 0.999243 3.208955 8.610393 0.522267 1.224328 -0.723460 0.005848 -0.042374 -0.006662 0.043292 -0.009800 0.003731 0.005934 -0.011555 -0.039895 -0.016783 -0.001606 0.018388 1.693801 1.471169 0.022546 -0.004676 2.218585 0.213164 1.391648 -0.000004 11 H 3.639437 -1.923968 10.244657 0.118323 1.020767 0.70669794E+01 0.67327731E+02 1.671632 1.549220 -1.075780 2.369290 0.996953 3.487128 9.648521 0.504803 1.273573 -0.709072 0.029315 -0.021067 0.005291 0.036485 -0.000440 0.001930 0.006459 -0.011748 -0.045335 -0.016718 0.001894 0.014824 1.739049 2.238459 -0.378766 0.143528 1.615253 -0.033732 1.363435 -0.000000 12 H -0.489945 0.186102 9.796564 0.123312 1.079511 0.79581758E+01 0.78406897E+02 1.761611 1.666026 -1.294060 2.271888 0.994053 3.632845 10.352284 0.475318 1.307920 -0.701642 -0.032889 0.016539 -0.006125 0.037320 -0.005256 0.000916 0.001653 0.002223 -0.024398 -0.008613 -0.000832 0.009445 1.807949 2.184878 -0.275474 0.178240 1.809371 -0.095602 1.429599 0.000000 13 H 6.217038 3.710201 6.919390 0.122214 1.052244 0.77448262E+01 0.76133479E+02 1.759498 1.664711 -1.299137 2.268194 0.994285 3.707140 10.709940 0.464349 1.341829 -0.694005 -0.030212 0.018531 0.007932 0.036319 -0.008884 0.001171 0.000327 0.004582 -0.000067 -0.009266 0.000024 0.009243 1.800965 2.237447 -0.299940 -0.216142 1.456556 0.157223 1.708893 0.000001 14 H 5.582293 3.589743 4.501772 0.112821 1.104896 0.80417796E+01 0.79358328E+02 1.784901 1.672038 -1.082858 2.364619 0.996337 3.623457 10.300093 0.476096 1.303681 -0.702916 -0.030192 0.013930 0.005616 0.033721 -0.009000 0.003048 0.002991 0.009450 0.028452 -0.015590 0.005203 0.010387 1.832092 2.438170 -0.312777 -0.216497 1.439941 0.074932 1.618165 0.000001 15 H -0.487381 2.418747 8.088600 0.114510 1.033131 0.73075898E+01 0.70714637E+02 1.736456 1.615402 -1.054513 2.382410 0.996576 3.605189 10.293542 0.472664 1.339117 -0.695188 0.026370 -0.006989 0.026722 0.038187 -0.008705 0.005285 0.001274 0.015335 0.009257 -0.013833 0.001648 0.012185 1.799630 1.913719 -0.190218 0.454971 1.400158 -0.160866 2.085014 0.000001 16 H 1.976383 2.684244 1.875738 0.112314 1.033860 0.74335209E+01 0.72843248E+02 1.782685 1.663400 -1.334882 2.244357 0.993496 3.869746 11.424126 0.447797 1.395822 -0.682330 -0.012991 0.006088 -0.034854 0.037691 -0.002632 0.008000 -0.000825 -0.014085 0.012380 -0.013101 0.004260 0.008842 1.852227 1.499126 0.043705 0.219914 1.528745 -0.137639 2.528810 -0.000000 17 H 2.264786 4.467407 3.277332 0.119439 1.053089 0.77436129E+01 0.74717113E+02 1.655270 1.586885 -0.837540 2.484763 0.999342 3.281684 8.839727 0.520536 1.219491 -0.724124 -0.003835 0.032870 -0.013879 0.035885 -0.001106 0.006113 0.000800 -0.023033 0.015069 -0.015887 0.006727 0.009160 1.669911 1.352878 -0.053234 0.047188 2.017793 -0.310119 1.639064 -0.000004 18 H 2.940291 0.137842 4.846699 0.129804 1.106095 0.82922252E+01 0.81081571E+02 1.686859 1.624449 -1.043459 2.395769 0.997863 3.271052 8.759988 0.524907 1.193363 -0.730839 0.007612 -0.036260 0.012083 0.038971 -0.003555 0.004795 -0.007282 -0.015195 0.007438 -0.010650 -0.002794 0.013444 1.687853 1.381430 -0.105349 0.083468 2.063203 -0.113509 1.618925 -0.000002 19 H 3.828967 8.611681 0.894102 0.127989 1.050270 0.75235925E+01 0.72067721E+02 1.656292 1.567277 -0.875664 2.475812 0.999243 3.208955 8.610392 0.522267 1.224328 -0.723460 -0.005848 0.042374 0.006662 0.043292 -0.009800 0.003731 0.005934 -0.011555 -0.039895 -0.016783 -0.001606 0.018388 1.693800 1.471168 0.022546 -0.004676 2.218584 0.213164 1.391648 -0.000003 20 H 2.003034 7.430241 0.176111 0.118323 1.020767 0.70669831E+01 0.67327772E+02 1.671632 1.549221 -1.075780 2.369290 0.996953 3.487129 9.648523 0.504803 1.273573 -0.709073 -0.029315 0.021067 -0.005291 0.036485 -0.000440 0.001930 0.006459 -0.011748 -0.045335 -0.016718 0.001894 0.014824 1.739049 2.238460 -0.378766 0.143528 1.615253 -0.033732 1.363436 -0.000000 21 H 6.132416 5.320171 0.624204 0.123312 1.079510 0.79581666E+01 0.78406788E+02 1.761611 1.666025 -1.294059 2.271888 0.994053 3.632843 10.352279 0.475318 1.307920 -0.701642 0.032889 -0.016539 0.006125 0.037320 -0.005256 0.000916 0.001653 0.002223 -0.024398 -0.008613 -0.000832 0.009445 1.807949 2.184877 -0.275473 0.178240 1.809370 -0.095602 1.429598 -0.000000 22 C 8.401062 2.070367 1.299470 0.622175 24.056559 0.24850625E+03 0.51348811E+04 7.710379 5.604090 -0.043143 2.046786 0.999563 22.051175 61.554621 0.625473 0.473919 -1.019327 0.004481 -0.017939 -0.064974 0.067554 0.066737 0.018151 -0.014597 -0.057198 -0.250448 -0.092264 -0.022109 0.114373 9.294966 8.885336 -2.953654 -1.503554 6.104112 1.561186 12.895450 0.000000 23 C 8.011859 2.387403 2.713568 -0.024143 38.083881 0.43144767E+03 0.10031825E+05 9.731627 6.836907 0.065362 2.024688 0.999264 27.041616 75.036413 0.648383 0.406277 -1.080620 -0.023847 0.008205 0.043389 0.050185 -0.009287 0.006090 -0.002013 -0.000728 -0.024972 -0.011128 -0.003742 0.014870 12.069713 11.729871 -3.048538 -1.968134 6.323597 2.613641 18.155672 0.000002 24 C -1.402472 2.163194 3.712920 -0.154983 37.491435 0.46531155E+03 0.11169645E+05 9.857604 7.289989 -0.078934 1.940066 0.999435 30.400330 89.425581 0.595757 0.428293 -1.052697 -0.013683 -0.006558 0.006953 0.016690 -0.003884 -0.008129 -0.005059 -0.031759 -0.128398 -0.044517 0.006561 0.037956 11.683138 10.108349 -1.740618 0.205430 5.724139 2.053672 19.216927 -0.000004 25 C -1.698411 2.481097 5.064493 0.085711 34.935397 0.40174389E+03 0.92161332E+04 9.333358 6.713627 -0.075587 1.992075 0.999263 26.179005 73.189309 0.634615 0.420723 -1.066564 0.012979 -0.006742 -0.001910 0.014750 -0.004831 0.004852 0.006887 0.000660 0.066191 -0.017633 -0.006228 0.023861 11.209986 10.262298 -1.895620 0.785271 5.262712 1.510734 18.104948 0.000001 26 C -0.777882 2.267893 6.110738 -0.136979 34.821890 0.43781468E+03 0.10340506E+05 9.317888 7.022654 0.081093 1.998703 0.999420 29.686927 86.341554 0.613919 0.422419 -1.057386 -0.014546 0.003517 0.002358 0.015150 -0.014868 -0.007265 0.006475 0.008570 -0.035660 -0.014624 -0.009412 0.024036 10.684051 10.880256 -1.789451 0.426763 5.225217 0.953165 15.946680 0.000001 27 C 6.743763 2.933768 3.013686 -0.113437 35.240416 0.44531045E+03 0.10565733E+05 9.438577 7.112725 0.043461 1.984217 0.999672 29.727970 86.751443 0.605939 0.426030 -1.054793 0.021077 -0.007977 0.009338 0.024395 -0.006184 0.018594 -0.005886 0.007481 -0.016702 -0.019152 -0.003869 0.023021 10.912923 11.756787 -2.856892 -1.571658 5.987520 1.384052 14.994461 0.000002 28 C 3.447356 5.446768 8.110484 0.612514 24.170528 0.25700587E+03 0.53518169E+04 7.749867 5.703811 -0.061164 2.038768 0.999500 22.230871 62.163107 0.619626 0.474699 -1.019580 0.002520 0.052874 0.029483 0.060591 0.003502 -0.062578 -0.042327 0.145417 -0.078863 -0.095302 -0.020999 0.116301 9.300797 5.465354 0.516693 2.666787 11.383398 3.386852 11.053640 0.000001 29 C 3.223913 4.290187 7.178867 -0.018472 37.184041 0.44188493E+03 0.10349248E+05 9.644659 6.972242 0.126120 2.048905 0.999396 27.081533 75.734081 0.633927 0.412541 -1.075126 -0.002453 -0.041267 -0.019243 0.045599 -0.006884 0.003164 -0.012072 -0.001394 -0.012371 -0.013443 -0.002269 0.015711 11.893433 6.276888 1.361443 3.288025 13.478088 4.592700 15.925324 0.000001 30 C 3.425181 2.963729 7.658222 -0.096682 32.403254 0.45834184E+03 0.10985070E+05 9.034346 7.306895 -0.156417 1.926998 0.998984 29.865724 88.417737 0.585040 0.436825 -1.045215 0.000202 0.017172 -0.020684 0.026884 -0.001604 0.007289 -0.009967 0.026131 -0.007069 -0.018379 0.000440 0.017939 9.970689 5.836238 0.936466 1.881241 11.475185 1.716109 12.600643 -0.000003 31 C 3.263612 1.901672 6.817266 -0.142761 32.587006 0.42569920E+03 0.99551078E+04 8.837329 6.865605 0.312798 2.073830 0.999815 29.209569 83.734612 0.630779 0.415227 -1.065024 -0.002833 0.010205 -0.007031 0.012712 -0.002341 0.000216 -0.009466 -0.018804 -0.047669 -0.018406 -0.001698 0.020104 10.045384 5.750965 0.724407 2.421128 9.583528 1.675352 14.801658 -0.000004 32 C 2.858751 4.501353 5.872103 -0.160181 35.755134 0.44847253E+03 0.10642735E+05 9.487852 7.112526 0.065669 1.986289 0.999628 30.018849 87.156509 0.610163 0.423003 -1.058349 -0.003539 -0.009561 -0.000951 0.010239 -0.004343 -0.007645 -0.025313 0.008763 -0.082593 -0.041690 0.019380 0.022310 11.197821 6.198915 0.785292 3.084078 10.825530 4.120531 16.569020 0.000001 33 C 2.925148 2.093149 5.453188 0.081016 34.502862 0.42034264E+03 0.97593833E+04 9.300874 6.900381 -0.072443 1.992047 0.999402 26.433771 74.518256 0.621031 0.424790 -1.063253 0.003597 -0.015877 0.006059 0.017370 0.001425 0.008627 0.012258 -0.018834 0.049999 -0.019912 -0.005089 0.025001 11.107253 6.112973 0.827135 3.007237 10.271675 3.268606 16.937111 0.000003 34 C -0.745461 -2.380389 9.224464 0.613060 24.315486 0.26287747E+03 0.55078717E+04 7.787641 5.779742 -0.142819 2.006983 0.999431 22.472881 63.137682 0.613452 0.476535 -1.018081 -0.052581 -0.021940 -0.026994 0.063045 -0.032052 -0.035845 -0.006132 -0.012138 0.312720 -0.089982 -0.021820 0.111801 9.298627 11.260833 2.861785 1.603803 11.822711 0.565792 4.812338 0.000001 35 C 0.459377 -1.570653 9.607948 -0.018203 37.213061 0.43992454E+03 0.10292601E+05 9.650370 6.958308 0.043852 2.022276 0.999352 27.135947 75.863865 0.634306 0.412725 -1.074932 0.040912 0.014843 0.013800 0.045656 -0.016425 0.003726 -0.006905 -0.009534 0.013211 -0.019366 0.000339 0.019028 11.857512 15.100139 4.364862 2.184955 14.740236 1.403049 5.732160 -0.000003 36 C 1.725608 -2.204329 9.736124 -0.100230 32.254239 0.42871756E+03 0.10063707E+05 8.865512 6.973680 -0.025153 1.965781 0.999529 29.260189 84.594416 0.613388 0.425387 -1.056473 -0.016854 0.013038 0.015153 0.026147 -0.020258 -0.000383 -0.002265 -0.041116 -0.009031 -0.027417 -0.003063 0.030481 9.968545 13.528385 2.144642 1.693334 10.799726 1.271886 5.577523 -0.000008 37 C 2.817022 -1.495430 10.163375 -0.152700 35.497121 0.45242133E+03 0.10747866E+05 9.379726 7.112637 0.138693 2.011966 0.999661 29.823080 86.315451 0.614862 0.419324 -1.061861 -0.016518 0.002097 0.014380 0.022000 -0.016215 0.007934 -0.006090 0.000169 -0.071429 -0.025714 -0.004238 0.029952 10.777103 13.109122 2.001353 1.855911 13.483839 1.385810 5.738348 -0.000007 38 C 4.197380 4.975788 0.066693 0.079665 34.863179 0.42055855E+03 0.97743663E+04 9.359175 6.910789 -0.027549 2.004451 0.999306 26.570924 75.161842 0.618848 0.425853 -1.061641 0.013035 -0.007187 0.005780 0.015968 0.013317 0.011180 0.006482 -0.016203 -0.057639 -0.024106 -0.003790 0.027896 11.114579 12.795776 3.107181 2.076672 14.961595 1.442720 5.586367 -0.000002 39 C 0.336770 -0.229813 9.899730 -0.161937 37.133343 0.46594503E+03 0.11179011E+05 9.755265 7.271102 0.035058 1.976454 0.999610 30.331516 88.948920 0.599985 0.425498 -1.055332 0.011917 -0.002055 -0.002252 0.012301 -0.020378 -0.010236 -0.023210 0.023983 0.054111 -0.043096 0.014226 0.028870 11.545760 12.860531 3.742317 2.210923 15.855744 1.236446 5.921003 -0.000005 40 C -2.758591 3.435906 9.121298 0.622175 24.056569 0.24850637E+03 0.51348845E+04 7.710382 5.604092 -0.043145 2.046785 0.999563 22.051184 61.554661 0.625473 0.473919 -1.019327 -0.004481 0.017939 0.064974 0.067554 0.066738 0.018151 -0.014597 -0.057198 -0.250448 -0.092264 -0.022109 0.114373 9.294969 8.885337 -2.953655 -1.503553 6.104114 1.561186 12.895455 0.000001 41 C -2.369388 3.118870 7.707200 -0.024144 38.083951 0.43144863E+03 0.10031853E+05 9.731639 6.836915 0.065360 2.024687 0.999264 27.041645 75.036516 0.648383 0.406277 -1.080620 0.023846 -0.008204 -0.043389 0.050185 -0.009287 0.006090 -0.002013 -0.000728 -0.024971 -0.011128 -0.003742 0.014870 12.069729 11.729885 -3.048542 -1.968140 6.323605 2.613646 18.155699 0.000002 42 C 7.044943 3.343079 6.707848 -0.154983 37.491458 0.46531199E+03 0.11169659E+05 9.857610 7.289993 -0.078937 1.940065 0.999435 30.400349 89.425670 0.595757 0.428293 -1.052697 0.013683 0.006558 -0.006953 0.016690 -0.003884 -0.008129 -0.005059 -0.031759 -0.128398 -0.044517 0.006561 0.037956 11.683144 10.108353 -1.740619 0.205426 5.724143 2.053674 19.216936 -0.000004 43 C 7.340882 3.025176 5.356275 0.085711 34.935431 0.40174437E+03 0.92161465E+04 9.333364 6.713631 -0.075587 1.992075 0.999263 26.179016 73.189343 0.634615 0.420723 -1.066564 -0.012979 0.006742 0.001910 0.014750 -0.004831 0.004852 0.006888 0.000660 0.066192 -0.017633 -0.006228 0.023861 11.209994 10.262305 -1.895622 0.785272 5.262715 1.510735 18.104961 0.000001 44 C 6.420353 3.238380 4.310030 -0.136969 34.821614 0.43781034E+03 0.10340375E+05 9.317827 7.022609 0.081106 1.998708 0.999420 29.686790 86.340960 0.613923 0.422418 -1.057387 0.014547 -0.003517 -0.002358 0.015150 -0.014868 -0.007265 0.006475 0.008571 -0.035659 -0.014624 -0.009412 0.024036 10.683980 10.880193 -1.789443 0.426755 5.225187 0.953159 15.946559 0.000001 45 C -1.101292 2.572505 7.407082 -0.113427 35.240125 0.44530591E+03 0.10565595E+05 9.438514 7.112678 0.043475 1.984223 0.999672 29.727828 86.750837 0.605942 0.426029 -1.054794 -0.021077 0.007977 -0.009339 0.024395 -0.006184 0.018594 -0.005886 0.007481 -0.016701 -0.019151 -0.003870 0.023021 10.912848 11.756706 -2.856870 -1.571633 5.987481 1.384038 14.994357 0.000002 46 C 2.195115 0.059505 2.310284 0.612513 24.170530 0.25700589E+03 0.53518175E+04 7.749868 5.703812 -0.061165 2.038767 0.999500 22.230872 62.163117 0.619626 0.474699 -1.019580 -0.002520 -0.052874 -0.029483 0.060591 0.003502 -0.062578 -0.042327 0.145417 -0.078863 -0.095302 -0.020999 0.116301 9.300799 5.465355 0.516693 2.666788 11.383400 3.386853 11.053642 0.000001 47 C 2.418558 1.216086 3.241901 -0.018472 37.184044 0.44188496E+03 0.10349249E+05 9.644659 6.972242 0.126120 2.048905 0.999396 27.081533 75.734081 0.633927 0.412541 -1.075126 0.002453 0.041267 0.019243 0.045599 -0.006884 0.003163 -0.012072 -0.001394 -0.012371 -0.013443 -0.002268 0.015711 11.893434 6.276888 1.361443 3.288025 13.478088 4.592700 15.925326 0.000001 48 C 2.217290 2.542544 2.762546 -0.096683 32.403261 0.45834197E+03 0.10985074E+05 9.034347 7.306896 -0.156417 1.926998 0.998984 29.865728 88.417751 0.585040 0.436825 -1.045215 -0.000202 -0.017172 0.020684 0.026883 -0.001604 0.007289 -0.009967 0.026131 -0.007069 -0.018379 0.000440 0.017939 9.970690 5.836239 0.936467 1.881241 11.475187 1.716109 12.600644 -0.000003 49 C 2.378859 3.604601 3.603502 -0.142762 32.587006 0.42569920E+03 0.99551072E+04 8.837327 6.865604 0.312800 2.073831 0.999815 29.209568 83.734591 0.630779 0.415227 -1.065024 0.002833 -0.010205 0.007031 0.012712 -0.002341 0.000216 -0.009466 -0.018804 -0.047668 -0.018406 -0.001698 0.020104 10.045382 5.750964 0.724407 2.421128 9.583525 1.675352 14.801657 -0.000004 50 C 2.783720 1.004920 4.548665 -0.160179 35.755088 0.44847185E+03 0.10642714E+05 9.487842 7.112518 0.065671 1.986290 0.999628 30.018828 87.156418 0.610163 0.423002 -1.058350 0.003540 0.009561 0.000951 0.010240 -0.004343 -0.007645 -0.025313 0.008763 -0.082592 -0.041690 0.019380 0.022310 11.197809 6.198908 0.785291 3.084074 10.825519 4.120524 16.569000 0.000001 51 C 2.717323 3.413124 4.967580 0.081018 34.502826 0.42034212E+03 0.97593681E+04 9.300867 6.900376 -0.072441 1.992048 0.999402 26.433753 74.518187 0.621031 0.424790 -1.063253 -0.003597 0.015877 -0.006059 0.017370 0.001425 0.008627 0.012258 -0.018835 0.050000 -0.019913 -0.005089 0.025001 11.107244 6.112969 0.827134 3.007234 10.271667 3.268602 16.937097 0.000003 52 C 6.387932 7.886662 1.196304 0.613061 24.315481 0.26287741E+03 0.55078700E+04 7.787640 5.779740 -0.142819 2.006983 0.999431 22.472878 63.137669 0.613453 0.476535 -1.018081 0.052581 0.021940 0.026994 0.063046 -0.032052 -0.035845 -0.006132 -0.012138 0.312720 -0.089981 -0.021820 0.111801 9.298625 11.260831 2.861784 1.603803 11.822708 0.565792 4.812337 0.000001 53 C 5.183094 7.076926 0.812820 -0.018203 37.213060 0.43992452E+03 0.10292600E+05 9.650370 6.958308 0.043852 2.022276 0.999352 27.135946 75.863866 0.634306 0.412725 -1.074931 -0.040912 -0.014843 -0.013800 0.045656 -0.016425 0.003726 -0.006905 -0.009534 0.013212 -0.019366 0.000339 0.019028 11.857513 15.100140 4.364862 2.184956 14.740237 1.403049 5.732160 -0.000003 54 C 3.916863 7.710602 0.684644 -0.100230 32.254240 0.42871757E+03 0.10063707E+05 8.865513 6.973680 -0.025153 1.965781 0.999529 29.260189 84.594416 0.613388 0.425387 -1.056473 0.016854 -0.013038 -0.015153 0.026147 -0.020258 -0.000383 -0.002265 -0.041116 -0.009031 -0.027417 -0.003064 0.030481 9.968545 13.528386 2.144643 1.693334 10.799726 1.271887 5.577524 -0.000008 55 C 2.825449 7.001703 0.257393 -0.152700 35.497119 0.45242127E+03 0.10747864E+05 9.379725 7.112636 0.138693 2.011966 0.999661 29.823079 86.315448 0.614862 0.419324 -1.061861 0.016518 -0.002097 -0.014380 0.022000 -0.016215 0.007934 -0.006090 0.000169 -0.071429 -0.025714 -0.004238 0.029952 10.777103 13.109123 2.001353 1.855911 13.483838 1.385810 5.738348 -0.000007 56 C 1.445091 0.530485 10.354075 0.079665 34.863190 0.42055871E+03 0.97743708E+04 9.359177 6.910790 -0.027550 2.004450 0.999306 26.570929 75.161865 0.618848 0.425853 -1.061641 -0.013035 0.007187 -0.005780 0.015968 0.013317 0.011180 0.006482 -0.016203 -0.057639 -0.024106 -0.003790 0.027896 11.114583 12.795780 3.107182 2.076673 14.961599 1.442720 5.586368 -0.000002 57 C 5.305701 5.736086 0.521038 -0.161938 37.133354 0.46594522E+03 0.11179016E+05 9.755267 7.271103 0.035058 1.976454 0.999610 30.331521 88.948936 0.599985 0.425498 -1.055332 -0.011917 0.002055 0.002252 0.012301 -0.020378 -0.010236 -0.023210 0.023983 0.054111 -0.043096 0.014226 0.028870 11.545761 12.860533 3.742318 2.210923 15.855747 1.236447 5.921004 -0.000005 58 O 9.487903 1.483521 1.118044 -0.564710 43.684488 0.61875745E+03 0.15425302E+05 9.971026 7.781873 0.046286 2.068109 0.994668 28.077693 75.457693 0.669443 0.367011 -1.131346 -0.010207 0.015728 0.030176 0.035527 0.025172 -0.012774 -0.012636 -0.008077 -0.272589 -0.092841 0.019958 0.072883 11.917454 14.122665 -5.473780 -3.886726 11.042423 3.787206 10.587274 -0.000003 59 O 7.606631 2.458125 0.377440 -0.576801 33.105208 0.50260894E+03 0.11824876E+05 7.999097 6.787495 0.671206 2.267466 0.998604 27.125949 69.461592 0.757390 0.343732 -1.156870 0.007416 -0.025672 0.041057 0.048987 0.020953 0.033024 -0.036308 -0.011032 0.052284 -0.060669 0.011744 0.048925 8.769510 8.532736 -2.019017 1.528048 5.975116 -0.882802 11.800678 -0.000002 60 O 3.148546 6.616095 7.668018 -0.571383 28.614689 0.42844340E+03 0.96914530E+04 7.185436 6.184662 0.627260 2.244707 0.999060 26.954954 67.814535 0.808799 0.334788 -1.163814 0.008270 -0.043586 -0.008463 0.045164 -0.007315 -0.018570 -0.008685 -0.069032 -0.122606 -0.051522 -0.004684 0.056206 7.774555 5.019709 -0.536061 0.886770 11.776591 1.145461 6.527366 -0.000005 61 O 3.903688 5.247387 9.254476 -0.575238 40.412780 0.60625837E+03 0.15049557E+05 9.436367 7.702040 0.073485 2.064785 0.995422 28.472142 76.567052 0.672442 0.366932 -1.130448 -0.028930 -0.033061 -0.010969 0.045281 -0.008683 -0.028274 -0.029813 0.141371 0.128052 -0.099753 0.024119 0.075634 10.800809 9.043109 0.702161 4.853520 8.189125 1.383478 15.170194 -0.000004 62 O -0.659791 -3.632471 9.124320 -0.574625 35.628291 0.52653989E+03 0.12609903E+05 8.605599 7.100632 0.324342 2.146225 0.997780 27.975363 73.738417 0.712249 0.359082 -1.137306 0.030973 0.013470 -0.028221 0.044013 -0.016328 -0.015510 0.006358 -0.142458 0.148723 -0.099319 0.041521 0.057797 9.848518 6.848572 2.092633 -0.083369 16.493392 0.266028 6.203591 -0.000008 63 O -1.817008 -1.721261 9.018133 -0.576204 30.545787 0.47228913E+03 0.10963889E+05 7.571896 6.573889 0.531326 2.215163 0.998824 27.259102 69.832259 0.768920 0.343137 -1.154853 0.043681 -0.009339 0.001217 0.044684 -0.028117 -0.002740 -0.007026 0.095279 0.025275 -0.060349 0.009228 0.051120 8.157240 12.159970 -0.009159 1.275015 7.188874 -0.673873 5.122877 -0.000001 64 O -3.845432 4.022752 9.302724 -0.564710 43.684497 0.61875759E+03 0.15425307E+05 9.971027 7.781874 0.046286 2.068109 0.994668 28.077696 75.457705 0.669443 0.367011 -1.131346 0.010207 -0.015728 -0.030176 0.035527 0.025172 -0.012774 -0.012636 -0.008077 -0.272589 -0.092841 0.019958 0.072883 11.917456 14.122667 -5.473781 -3.886727 11.042424 3.787207 10.587276 -0.000003 65 O -1.964160 3.048148 10.043328 -0.576801 33.105229 0.50260932E+03 0.11824887E+05 7.999101 6.787498 0.671205 2.267465 0.998604 27.125957 69.461625 0.757390 0.343732 -1.156870 -0.007416 0.025672 -0.041057 0.048987 0.020953 0.033024 -0.036308 -0.011032 0.052283 -0.060669 0.011744 0.048925 8.769514 8.532740 -2.019018 1.528050 5.975119 -0.882803 11.800683 -0.000002 66 O 2.493925 -1.109822 2.752750 -0.571383 28.614687 0.42844338E+03 0.96914524E+04 7.185435 6.184662 0.627260 2.244707 0.999060 26.954956 67.814538 0.808800 0.334788 -1.163815 -0.008270 0.043586 0.008463 0.045164 -0.007315 -0.018569 -0.008685 -0.069032 -0.122606 -0.051522 -0.004685 0.056207 7.774554 5.019708 -0.536061 0.886769 11.776589 1.145461 6.527365 -0.000005 67 O 1.738783 0.258886 1.166292 -0.575238 40.412783 0.60625843E+03 0.15049558E+05 9.436367 7.702040 0.073485 2.064785 0.995422 28.472143 76.567056 0.672442 0.366932 -1.130448 0.028930 0.033061 0.010969 0.045281 -0.008683 -0.028274 -0.029813 0.141371 0.128052 -0.099753 0.024119 0.075634 10.800810 9.043109 0.702161 4.853521 8.189125 1.383478 15.170195 -0.000004 68 O 6.302262 9.138744 1.296448 -0.574626 35.628303 0.52654011E+03 0.12609910E+05 8.605602 7.100634 0.324341 2.146225 0.997780 27.975365 73.738431 0.712248 0.359082 -1.137305 -0.030973 -0.013470 0.028221 0.044013 -0.016328 -0.015510 0.006358 -0.142458 0.148723 -0.099318 0.041521 0.057797 9.848522 6.848575 2.092634 -0.083369 16.493398 0.266029 6.203593 -0.000007 69 O 7.459479 7.227534 1.402635 -0.576204 30.545783 0.47228906E+03 0.10963887E+05 7.571895 6.573889 0.531326 2.215163 0.998824 27.259101 69.832254 0.768920 0.343137 -1.154853 -0.043681 0.009339 -0.001217 0.044684 -0.028117 -0.002740 -0.007026 0.095279 0.025275 -0.060349 0.009228 0.051120 8.157240 12.159968 -0.009159 1.275015 7.188874 -0.673873 5.122877 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000141 The total net atomic charge of the unit cell is 0.000000 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= 43325 The rms potential error without charges in kcal/mol is= 5.30319 The rms potential error with partial charges in kcal/mol is= 0.63776 The RRMSE value at monopole order= 0.12026 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.63672 The RRMSE value at monopole order with cloud penetration is= 0.12006 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.53999 The RRMSE value at dipole order= 0.10182 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.52512 The RRMSE value at dipole order with cloud penetration= 0.09902 ****************************************************** 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.