162 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.193600 0.000000 0.000000 }, { 3.096829 24.786994 0.000000 }, { 3.096837 -0.000003 25.153479 }] Zn 5.683870 6.120898 18.178168 0.537504 Zn 5.683868 18.666093 6.975311 0.538873 Zn 10.329086 18.514395 19.552051 0.538476 Zn 4.135451 6.272596 5.601428 0.538009 Zn 7.374876 12.393495 12.576740 0.525449 Zn 5.826443 0.000000 0.000000 0.525896 H 5.157449 8.799381 19.242411 0.094705 H 3.724252 10.598916 18.985846 0.129734 H 7.794679 8.432533 16.299454 0.131415 H 3.100548 6.682572 16.621419 0.100155 H 9.100289 10.177538 13.829383 0.101655 H 4.796977 10.008986 15.172579 0.134215 H 4.505884 13.989778 15.896999 0.126045 H 8.798047 14.044309 14.573926 0.096224 H 7.780448 17.638423 18.085351 0.092585 H 6.772126 15.670336 17.360931 0.133585 H 9.943868 13.637802 18.860079 0.131120 H 4.643389 15.650506 19.574437 0.094423 H 5.157438 15.987610 5.911068 0.095634 H 3.724237 14.188075 6.167633 0.131032 H 7.794678 16.354458 8.854025 0.134163 H 9.294150 18.104419 8.532060 0.099302 H 9.100290 14.609453 11.324096 0.102369 H 4.796975 14.778005 9.980900 0.134230 H 4.505870 10.797213 9.256480 0.124327 H 8.798037 10.742682 10.579553 0.095507 H 7.780419 7.148568 7.068128 0.093903 H 6.772104 9.116655 7.792548 0.131895 H 3.750247 11.149189 6.293400 0.129585 H 4.643361 9.136485 5.579042 0.095224 H 9.802663 21.192878 18.487807 0.095970 H 8.369466 22.992413 18.744373 0.130255 H 6.246301 20.826030 21.430764 0.130638 H 7.745770 19.076068 21.108800 0.099712 H 7.551918 22.571034 23.900836 0.101379 H 9.442203 22.402482 22.557640 0.135037 H 6.054278 1.596280 21.833220 0.126102 H 4.152845 1.650811 23.156293 0.097016 H 3.135235 5.244926 19.644867 0.093110 H 8.320516 3.276838 20.369287 0.133525 H 5.298654 1.244305 18.870140 0.128721 H 6.191772 3.257009 18.155781 0.096289 H 3.609025 3.594113 6.665672 0.094045 H 2.175823 1.794578 6.409106 0.129113 H 6.246256 3.960961 3.722715 0.131462 H 1.552129 5.710923 4.044679 0.099438 H 1.358261 2.215957 1.252643 0.102948 H 3.248550 2.384509 2.595839 0.134405 H 6.054276 23.190711 3.320259 0.126681 H 4.152839 23.136180 1.997186 0.097042 H 3.135231 19.542065 5.508612 0.092389 H 8.320514 21.510153 4.784192 0.134094 H 5.298662 23.542686 6.283339 0.130570 H 6.191777 21.529982 6.997698 0.095511 C 4.434036 8.730473 18.629673 0.091260 C 3.586133 9.804245 18.480764 -0.146263 C 8.723103 9.717491 17.590331 0.047162 C 8.526145 8.530690 16.896095 -0.139555 C 3.229996 7.494593 17.097323 0.104220 C 7.885730 10.919165 17.352882 0.379210 C 7.680105 13.152473 17.578257 0.367070 C 6.114360 11.987484 16.460437 0.377769 C 3.240525 10.957833 14.257998 0.091404 C 4.370239 10.850257 15.049830 -0.140042 C 4.867587 11.991946 15.662568 0.046476 C 4.193105 13.195602 15.479954 -0.142960 C 9.260708 13.219894 14.689129 0.076378 C 8.213999 16.810537 18.252874 0.108977 C 7.608263 15.646044 17.810675 -0.145873 C 8.256732 14.439413 18.044100 0.053971 C 9.476872 14.448337 18.699599 -0.146718 C 10.003949 15.650506 19.119159 0.091623 C 4.434027 16.056518 6.523806 0.091271 C 3.586122 14.982746 6.672715 -0.149742 C 8.723095 15.069500 7.563148 0.050548 C 8.526141 16.256301 8.257384 -0.145294 C 3.229994 17.292398 8.056156 0.107595 C 7.885719 13.867826 7.800597 0.378718 C 7.680089 11.634518 7.575222 0.365845 C 6.114350 12.799507 8.693042 0.376282 C 3.240524 13.829158 10.895481 0.086211 C 4.370235 13.936734 10.103649 -0.136466 C 4.867579 12.795045 9.490911 0.042334 C 4.193095 11.591389 9.673525 -0.134129 C 3.067100 11.567097 10.464350 0.071921 C 2.020372 7.976454 6.900605 0.105360 C 7.608240 9.140947 7.342804 -0.141965 C 8.256711 10.347578 7.109379 0.052911 C 3.283249 10.338654 6.453880 -0.145628 C 3.810322 9.136485 6.034320 0.092365 C 9.079251 21.123970 19.100546 0.089425 C 8.231349 22.197742 19.249454 -0.143835 C 7.174722 22.110988 20.139888 0.046711 C 6.977765 20.924186 20.834124 -0.140395 C 7.875216 19.888090 20.632896 0.107709 C 6.337349 23.312661 20.377336 0.378389 C 3.034895 0.758975 20.151961 0.370452 C 10.759582 24.380981 21.269782 0.377930 C 7.885753 23.351329 23.472220 0.088211 C 9.015465 23.243753 22.680389 -0.138858 C 9.512811 24.385442 22.067650 0.043576 C 5.741501 0.802104 22.250264 -0.141750 C 4.615506 0.826396 23.041090 0.075654 C 3.568786 4.417040 19.477345 0.106904 C 2.963051 3.252547 19.919543 -0.143546 C 3.611520 2.045916 19.686119 0.053446 C 4.831658 2.054840 19.030619 -0.146007 C 5.358734 3.257009 18.611059 0.091846 C 2.885611 3.663021 6.052933 0.092964 C 2.037706 2.589249 5.904025 -0.145481 C 0.981077 2.676003 5.013591 0.045914 C 6.977721 3.862805 4.319355 -0.138671 C 1.681575 4.898901 4.520583 0.105194 C 6.337300 1.474330 4.776143 0.375552 C 9.228499 24.028016 5.001518 0.367572 C 4.565928 0.406010 3.883697 0.375209 C 1.692096 1.435662 1.681259 0.087775 C 2.821810 1.543238 2.473090 -0.138256 C 3.319155 0.401549 3.085829 0.043511 C 5.741500 23.984887 2.903215 -0.141931 C 4.615502 23.960595 2.112389 0.076269 C 3.568785 20.369951 5.676134 0.110213 C 9.156651 21.534444 5.233936 -0.144925 C 3.611523 22.741075 5.467360 0.052535 C 4.831663 22.732151 6.122860 -0.147755 C 5.358738 21.529982 6.542420 0.094078 Br 6.560725 5.458838 16.076846 -0.503819 Br 7.123297 6.899210 19.877285 -0.494235 Br 6.347299 14.463457 12.954796 -0.455687 Br 6.560731 19.328153 9.076633 -0.504303 Br 7.123288 17.887781 5.276194 -0.494736 Br 6.347293 10.323534 12.198683 -0.456214 Br 5.012347 17.852334 21.653372 -0.504272 Br 5.574908 19.292707 17.852933 -0.494818 Br 7.895702 2.069959 24.775422 -0.456033 Br 5.012308 6.934657 3.500107 -0.504737 Br 5.574877 5.494284 7.300546 -0.494177 Br 7.895690 22.717032 0.378057 -0.456143 N 4.274858 7.583331 17.938455 -0.173733 N 6.754158 10.821504 16.643554 -0.379717 N 6.531811 13.176268 16.902635 -0.386016 N 8.386175 12.057879 17.845890 -0.393227 N 8.790611 12.120838 14.068341 -0.184749 N 9.381493 16.822931 18.905355 -0.168290 N 4.274853 17.203660 7.215024 -0.175520 N 6.754150 13.965487 8.509925 -0.377610 N 6.531796 11.610723 8.250844 -0.385608 N 8.386160 12.729112 7.307589 -0.393301 N 8.790608 12.666153 11.085138 -0.181987 N 3.187864 7.964060 6.248124 -0.167336 N 8.920075 19.976828 19.791763 -0.176940 N 11.399379 23.215000 21.086665 -0.377725 N 8.080202 0.782771 20.827584 -0.389274 N 6.837792 24.451376 19.884328 -0.393731 N 7.242240 24.514334 23.661878 -0.183810 N 4.736279 4.429434 18.824864 -0.168924 N 2.726436 4.810163 5.361716 -0.175347 N 5.205729 1.571991 4.066814 -0.374931 N 8.080205 24.004220 4.325895 -0.385872 N 6.837743 0.335615 5.269151 -0.392392 N 1.048579 0.272657 1.491601 -0.184105 N 4.736279 20.357557 6.328615 -0.171245 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 5.683870 6.120898 18.178168 0.537504 128.908993 0.29460633E+04 0.10544690E+06 20.838949 17.729589 0.335439 1.879109 0.998284 56.817222 166.730164 0.427689 0.400117 -1.139123 0.020880 0.006962 -0.003217 0.022244 0.010542 0.001121 0.016581 0.019813 0.007508 -0.024343 0.005410 0.018933 25.979137 24.112174 -0.592694 -0.204575 35.999426 -9.317934 17.825811 0.000001 2 Zn 5.683868 18.666093 6.975311 0.538873 128.711705 0.29401976E+04 0.10518176E+06 20.816972 17.711108 0.338229 1.880233 0.998264 56.766838 166.524297 0.427953 0.400079 -1.139179 0.021960 -0.007396 0.003128 0.023382 -0.010718 -0.000954 0.017207 0.020298 0.008250 -0.025159 0.005813 0.019346 25.951962 24.080677 0.590762 0.204187 35.968829 -9.308918 17.806379 0.000001 3 Zn 10.329086 18.514395 19.552051 0.538476 128.940590 0.29471524E+04 0.10550120E+06 20.847427 17.736978 0.337198 1.879448 0.998318 56.823531 166.789539 0.427428 0.400302 -1.138930 0.022464 0.007607 0.003096 0.023918 0.011000 -0.002035 -0.017304 0.020698 0.010438 -0.025317 0.004909 0.020408 25.988567 24.119718 -0.606595 0.200446 36.015295 9.318122 17.830687 0.000001 4 Zn 4.135451 6.272596 5.601428 0.538009 128.882854 0.29445314E+04 0.10537736E+06 20.835829 17.723574 0.335398 1.878949 0.998314 56.808036 166.686391 0.427816 0.400053 -1.139178 0.022138 -0.007344 -0.004690 0.023791 -0.008384 0.001054 -0.018582 0.023006 0.010626 -0.026443 0.007392 0.019052 25.980056 24.111647 0.598655 -0.202827 36.005632 9.318579 17.822888 0.000001 5 Zn 7.374876 12.393495 12.576740 0.525449 113.795691 0.29471277E+04 0.10553245E+06 19.499997 17.961343 0.390922 1.889716 0.998685 57.284416 168.336505 0.416686 0.410497 -1.131445 -0.035411 -0.000800 -0.001133 0.035438 -0.000170 -0.001678 0.017668 -0.022882 -0.039916 -0.021370 -0.004683 0.026053 22.872468 29.443465 -0.000544 0.001744 12.488591 -1.586697 26.685348 0.000001 6 Zn 5.826443 0.000000 0.000000 0.525896 113.918196 0.29517148E+04 0.10575395E+06 19.530583 17.990714 0.383495 1.887161 0.998682 57.340233 168.630166 0.415748 0.411201 -1.130788 -0.035169 -0.000616 -0.001014 0.035189 -0.000095 -0.001508 -0.016474 -0.021839 -0.042117 -0.021126 -0.003790 0.024916 22.909107 29.495618 0.002282 0.002430 12.506353 1.587751 26.725350 -0.000003 7 H 5.157449 8.799381 19.242411 0.094705 1.481172 0.11269858E+02 0.12009125E+03 2.122618 1.943787 -1.242922 2.274709 0.995436 3.811417 10.983413 0.457197 1.257216 -0.714714 0.032104 0.011947 0.034361 0.048519 0.004902 0.007061 0.016511 -0.013955 -0.003914 -0.014966 -0.007632 0.022598 2.217198 2.693804 -0.143712 0.712043 1.840317 -0.147659 2.117474 0.000002 8 H 3.724252 10.598916 18.985846 0.129734 1.116961 0.82855222E+01 0.80735116E+02 1.675623 1.606038 -0.971833 2.415365 0.998929 3.242674 8.576785 0.538444 1.167409 -0.737276 0.008699 0.028859 0.026782 0.040321 0.006892 0.010009 0.015215 0.007637 0.013402 -0.016894 -0.005506 0.022399 1.689189 1.475963 -0.015321 0.080095 2.068835 0.223505 1.522771 0.000004 9 H 7.794679 8.432533 16.299454 0.131415 1.230796 0.95674317E+01 0.99507533E+02 1.984713 1.877685 -1.431334 2.208263 0.992328 3.912933 11.764242 0.426151 1.381916 -0.686461 -0.029766 -0.007144 -0.026517 0.040500 -0.000163 0.007827 0.005861 0.008831 0.018470 -0.010572 -0.002444 0.013016 2.035141 2.396169 -0.004923 0.463892 1.828661 -0.079799 1.880594 0.000000 10 H 3.100548 6.682572 16.621419 0.100155 1.413672 0.10989045E+02 0.11757463E+03 2.136276 1.981148 -1.321280 2.250546 0.992687 3.943595 11.779417 0.427413 1.339384 -0.696239 -0.009199 -0.040264 -0.026947 0.049315 -0.005700 0.010445 0.005383 -0.015963 0.008984 -0.017807 0.007121 0.010686 2.184069 1.808897 0.095454 0.089915 2.913213 0.320511 1.830097 0.000000 11 H 9.100289 10.177538 13.829383 0.101655 1.398667 0.11233046E+02 0.11989280E+03 2.074060 1.970199 -1.081705 2.363966 0.996184 3.726858 10.834292 0.442850 1.295847 -0.707601 -0.009168 -0.045533 -0.018929 0.050155 -0.006417 0.004833 0.002686 -0.031936 -0.033691 -0.016707 -0.006206 0.022913 2.098917 1.973469 0.401659 0.303207 2.232027 0.347545 2.091257 0.000000 12 H 4.796977 10.008986 15.172579 0.134215 1.167301 0.91375819E+01 0.93716037E+02 1.906701 1.829730 -1.320380 2.268315 0.993070 3.740373 11.076105 0.434660 1.373960 -0.689176 0.016007 -0.040321 0.001579 0.043411 -0.003203 0.005244 0.003192 -0.032770 -0.030197 -0.016529 -0.005428 0.021957 1.936065 1.952744 -0.308550 0.135554 2.188363 -0.223231 1.667089 0.000000 13 H 4.505884 13.989778 15.896999 0.126045 1.224241 0.95924484E+01 0.99213411E+02 1.936334 1.848767 -1.333058 2.249443 0.994183 3.785886 11.122164 0.443199 1.336184 -0.696583 0.009972 0.039218 0.010853 0.041896 -0.003419 0.002900 0.003539 -0.040168 -0.034370 -0.016686 -0.009701 0.026388 1.974518 1.958983 0.197787 0.219341 2.096908 0.413305 1.867663 0.000000 14 H 8.798047 14.044309 14.573926 0.096224 1.404387 0.11282679E+02 0.12093551E+03 2.090539 1.979606 -1.213428 2.291175 0.994844 3.894241 11.462254 0.438721 1.302496 -0.704475 -0.013859 0.046555 -0.000979 0.048584 0.003875 0.005295 0.010293 -0.026046 -0.028461 -0.015256 -0.006916 0.022172 2.136426 2.213888 -0.599867 0.163533 2.318435 -0.139917 1.876955 0.000000 15 H 7.780448 17.638423 18.085351 0.092585 1.411942 0.10345290E+02 0.10939314E+03 2.148892 1.926901 -1.413430 2.194375 0.992416 4.078620 12.243958 0.430379 1.345883 -0.693082 -0.019930 0.039207 -0.012265 0.045660 0.001246 0.008977 -0.001971 -0.013261 -0.012253 -0.013549 0.004577 0.008972 2.307169 2.066491 -0.626384 0.054629 3.243010 0.151063 1.612007 0.000000 16 H 6.772126 15.670336 17.360931 0.133585 1.248499 0.94437783E+01 0.97368128E+02 1.970834 1.840671 -1.315796 2.265471 0.994322 3.737057 10.988327 0.441567 1.345359 -0.694871 -0.032770 0.005118 -0.020485 0.038984 -0.005916 0.010893 -0.005584 0.014329 -0.012812 -0.011335 -0.006721 0.018056 2.034314 2.569304 0.068678 0.419098 1.803913 0.180837 1.729725 0.000001 17 H 9.943868 13.637802 18.860079 0.131120 1.172219 0.86228541E+01 0.85294477E+02 1.760284 1.659763 -1.103099 2.358389 0.997721 3.372477 9.136968 0.516849 1.198043 -0.728825 0.023149 -0.029959 0.010738 0.039353 -0.013272 0.011893 -0.006527 0.009577 -0.012462 -0.012919 -0.009999 0.022919 1.812250 1.729737 -0.314298 0.061202 2.274823 0.042005 1.432191 0.000003 18 H 4.643389 15.650506 19.574437 0.094423 1.552798 0.11795165E+02 0.12743423E+03 2.212850 2.006045 -1.236143 2.281962 0.994407 3.881339 11.350979 0.443114 1.279406 -0.709888 0.041772 -0.008331 0.023310 0.048556 -0.010605 0.009611 -0.007209 -0.004133 -0.048455 -0.020110 -0.002332 0.022442 2.320383 3.023004 0.151252 0.625883 1.933084 0.234885 2.005059 0.000002 19 H 5.157438 15.987610 5.911068 0.095634 1.480178 0.11261254E+02 0.12000048E+03 2.123719 1.944647 -1.250747 2.271812 0.995298 3.808550 10.982317 0.456440 1.259290 -0.714278 0.031959 -0.012180 -0.033657 0.047984 -0.004417 -0.007311 0.016536 -0.014096 -0.004764 -0.015427 -0.007100 0.022527 2.218395 2.695476 0.143839 -0.712806 1.841091 -0.147789 2.118617 0.000002 20 H 3.724237 14.188075 6.167633 0.131032 1.113135 0.82515081E+01 0.80332678E+02 1.672916 1.603639 -0.978816 2.413324 0.998904 3.236943 8.561899 0.538314 1.168722 -0.736962 0.008050 -0.028359 -0.026363 0.039548 -0.007362 -0.010221 0.015475 0.006920 0.013583 -0.016900 -0.006086 0.022986 1.686428 1.473859 0.015411 -0.079834 2.065022 0.222688 1.520404 0.000004 21 H 7.794678 16.354458 8.854025 0.134163 1.217669 0.94459681E+01 0.97950359E+02 1.972692 1.867476 -1.427924 2.211598 0.992354 3.891759 11.690646 0.426630 1.384506 -0.686004 -0.029271 0.007048 0.025748 0.039616 0.000369 -0.007712 0.005743 0.008784 0.019920 -0.010655 -0.002406 0.013061 2.022367 2.378949 0.004920 -0.458015 1.818988 -0.079044 1.869164 0.000000 22 H 9.294150 18.104419 8.532060 0.099302 1.412876 0.10974779E+02 0.11733908E+03 2.132092 1.977223 -1.306050 2.256219 0.992901 3.939811 11.749309 0.428857 1.335816 -0.696969 -0.009393 0.040498 0.027364 0.049771 0.005802 -0.010789 0.005367 -0.015944 0.007971 -0.018080 0.007437 0.010643 2.179777 1.805158 -0.095471 -0.089705 2.907348 0.320279 1.826826 0.000000 23 H 9.100290 14.609453 11.324096 0.102369 1.391959 0.11168619E+02 0.11903561E+03 2.067525 1.964640 -1.076035 2.366784 0.996303 3.719500 10.805728 0.443436 1.295979 -0.707573 -0.009250 0.045322 0.018865 0.049955 0.006018 -0.004430 0.002801 -0.031518 -0.034913 -0.016270 -0.006531 0.022801 2.092174 1.967640 -0.399168 -0.301503 2.224069 0.345243 2.084812 0.000000 24 H 4.796975 14.778005 9.980900 0.134230 1.170473 0.91692589E+01 0.94134444E+02 1.911023 1.833560 -1.324816 2.266128 0.992966 3.746547 11.104575 0.433915 1.374952 -0.688963 0.016367 0.040677 -0.000991 0.043858 0.002356 -0.005560 0.003273 -0.032313 -0.030469 -0.016609 -0.005062 0.021672 1.940572 1.957140 0.309810 -0.136094 2.194059 -0.224104 1.670516 0.000000 25 H 4.505870 10.797213 9.256480 0.124327 1.235635 0.96986536E+01 0.10057563E+03 1.946907 1.857746 -1.341009 2.244750 0.994047 3.802479 11.180954 0.442621 1.334419 -0.696902 0.010057 -0.039425 -0.011224 0.042207 0.003796 -0.003032 0.003460 -0.040643 -0.035026 -0.017016 -0.009757 0.026773 1.985640 1.969085 -0.200605 -0.221752 2.110163 0.418220 1.877672 0.000000 26 H 8.798037 10.742682 10.579553 0.095507 1.400845 0.11251818E+02 0.12051684E+03 2.086742 1.976762 -1.203417 2.295474 0.994887 3.891344 11.447902 0.439100 1.302319 -0.704530 -0.013928 -0.046801 0.000511 0.048833 -0.003713 -0.005419 0.010389 -0.026121 -0.029502 -0.015625 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1.610534 -0.985179 2.410123 0.998853 3.246681 8.597718 0.537069 1.168939 -0.736904 0.008354 0.028607 -0.026487 0.039871 0.007122 -0.010253 -0.015302 0.007221 0.014180 -0.016835 -0.005978 0.022813 1.694591 1.479756 -0.015292 -0.080495 2.076862 -0.225201 1.527156 0.000003 33 H 6.246301 20.826030 21.430764 0.130638 1.226034 0.95232416E+01 0.98933923E+02 1.980086 1.873826 -1.431596 2.208952 0.992379 3.906395 11.738044 0.426423 1.382627 -0.686369 -0.030573 -0.007042 0.026651 0.041165 -0.000102 -0.007306 -0.005780 0.008356 0.019666 -0.010288 -0.002413 0.012701 2.030171 2.389441 -0.004908 -0.461513 1.824930 0.079500 1.876141 -0.000002 34 H 7.745770 19.076068 21.108800 0.099712 1.416937 0.11016348E+02 0.11792652E+03 2.138498 1.982745 -1.317761 2.251291 0.992735 3.946573 11.786938 0.427568 1.338220 -0.696469 -0.009373 -0.040143 0.027550 0.049582 -0.005893 -0.010750 -0.005285 -0.016133 0.008158 -0.018129 0.007542 0.010588 2.186448 1.810169 0.095874 -0.090121 2.917431 -0.321690 1.831743 -0.000001 35 H 7.551918 22.571034 23.900836 0.101379 1.396223 0.11211051E+02 0.11961168E+03 2.072717 1.969164 -1.081919 2.364526 0.996183 3.724949 10.830270 0.442619 1.297027 -0.707368 -0.009420 -0.045555 0.019212 0.050330 -0.006532 -0.004659 -0.002564 -0.031739 -0.034365 -0.016546 -0.006420 0.022966 2.097527 1.972431 0.400930 -0.302820 2.230084 -0.346845 2.090066 -0.000004 36 H 9.442203 22.402482 22.557640 0.135037 1.168971 0.91569496E+01 0.93998083E+02 1.911331 1.833871 -1.336083 2.262535 0.992800 3.745095 11.108008 0.433231 1.377267 -0.688515 0.016298 -0.039859 -0.001282 0.043081 -0.002681 -0.005282 -0.003163 -0.032978 -0.029997 -0.016520 -0.005424 0.021945 1.940865 1.957540 -0.309891 -0.136127 2.194314 0.224158 1.670743 -0.000002 37 H 6.054278 1.596280 21.833220 0.126102 1.230973 0.96621094E+01 0.10015937E+03 1.946875 1.858142 -1.353605 2.240660 0.993786 3.799569 11.191188 0.440930 1.340038 -0.695773 0.010313 0.039044 -0.010785 0.041799 -0.003585 -0.003047 -0.003593 -0.040236 -0.035051 -0.016871 -0.009695 0.026565 1.985555 1.969847 0.199749 -0.221525 2.109073 -0.417222 1.877744 -0.000002 38 H 4.152845 1.650811 23.156293 0.097016 1.406570 0.11311239E+02 0.12137528E+03 2.096994 1.985517 -1.229320 2.285275 0.994675 3.899123 11.500578 0.436735 1.306978 -0.703540 -0.014104 0.046070 0.000933 0.048189 0.003829 -0.005351 -0.010176 -0.026589 -0.028593 -0.015366 -0.006967 0.022333 2.143175 2.221389 -0.602415 -0.164546 2.325349 0.140549 1.882786 -0.000003 39 H 3.135235 5.244926 19.644867 0.093110 1.406953 0.10305554E+02 0.10890174E+03 2.146945 1.925582 -1.416828 2.194519 0.992159 4.074159 12.238890 0.429594 1.349224 -0.692439 -0.019972 0.039211 0.012198 0.045663 0.001258 -0.008823 0.002043 -0.012767 -0.011607 -0.013238 0.004582 0.008656 2.304808 2.064803 -0.624983 -0.054561 3.238612 -0.150956 1.611011 -0.000000 40 H 8.320516 3.276838 20.369287 0.133525 1.252640 0.94797601E+01 0.97820484E+02 1.973878 1.843097 -1.327279 2.260533 0.994141 3.742464 11.004545 0.441716 1.343786 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0.12076862E+03 2.127488 1.947757 -1.242500 2.273824 0.995368 3.817641 11.005261 0.456915 1.256633 -0.714838 0.032383 -0.012016 0.033854 0.048365 -0.004504 0.007279 -0.016697 -0.014101 -0.004207 -0.015419 -0.007288 0.022707 2.222481 2.701113 0.144304 0.715040 1.843909 0.148241 2.122421 0.000002 44 H 2.175823 1.794578 6.409106 0.129113 1.122024 0.83333868E+01 0.81325990E+02 1.681382 1.611227 -0.985753 2.409370 0.998819 3.249721 8.604586 0.537249 1.168216 -0.737081 0.008725 -0.029072 0.026503 0.040295 -0.006859 0.010299 -0.015446 0.006879 0.014377 -0.016869 -0.005966 0.022834 1.695059 1.480513 0.015408 0.080554 2.077037 -0.224871 1.527626 0.000003 45 H 6.246256 3.960961 3.722715 0.131462 1.228689 0.95446459E+01 0.99195981E+02 1.981314 1.874549 -1.426262 2.210581 0.992426 3.907474 11.737461 0.426881 1.380591 -0.686733 -0.030035 0.007068 -0.025952 0.040318 0.000358 0.007885 -0.005928 0.008774 0.020079 -0.010837 -0.002469 0.013306 2.031620 2.391780 0.004757 0.462814 1.825475 0.079469 1.877605 -0.000002 46 H 1.552129 5.710923 4.044679 0.099438 1.406448 0.10916436E+02 0.11653798E+03 2.123775 1.970581 -1.292802 2.261587 0.993027 3.932515 11.711453 0.430111 1.333948 -0.697344 -0.008933 0.040495 -0.027663 0.049848 0.005251 0.010902 -0.005469 -0.016472 0.007556 -0.018077 0.007082 0.010995 2.170933 1.799314 -0.094614 0.089015 2.892963 -0.317506 1.820521 -0.000001 47 H 1.358261 2.215957 1.252643 0.102948 1.392068 0.11172681E+02 0.11911910E+03 2.070082 1.966958 -1.086952 2.362796 0.996172 3.719130 10.815186 0.442403 1.298566 -0.707046 -0.008892 0.045318 -0.018867 0.049887 0.006003 0.004371 -0.002678 -0.031314 -0.033875 -0.016038 -0.006478 0.022516 2.094794 1.970029 -0.399880 0.302056 2.226872 -0.345862 2.087483 -0.000003 48 H 3.248550 2.384509 2.595839 0.134405 1.168568 0.91511549E+01 0.93913883E+02 1.910140 1.832709 -1.332813 2.263744 0.992819 3.743963 11.099386 0.433621 1.376393 -0.688696 0.016445 0.040164 0.001265 0.043419 0.002908 0.005442 -0.003444 -0.033126 -0.029296 -0.016765 -0.005218 0.021983 1.939662 1.956200 0.309802 0.136002 2.193065 0.224011 1.669720 -0.000002 49 H 6.054276 23.190711 3.320259 0.126681 1.224649 0.95959848E+01 0.99251150E+02 1.935816 1.848335 -1.331452 2.249087 0.994094 3.785993 11.119622 0.443565 1.335067 -0.696785 0.010218 -0.039137 0.010724 0.041846 0.003174 0.002818 -0.003402 -0.039648 -0.035214 -0.016366 -0.009845 0.026211 1.973940 1.958398 -0.197759 0.219273 2.096263 -0.413188 1.867159 -0.000002 50 H 4.152839 23.136180 1.997186 0.097042 1.407759 0.11320339E+02 0.12149304E+03 2.098001 1.986152 -1.233208 2.283790 0.994664 3.898771 11.499159 0.436734 1.306763 -0.703594 -0.013554 -0.045664 -0.000818 0.047640 -0.003531 0.005461 -0.010264 -0.026280 -0.029046 -0.015593 -0.006635 0.022227 2.144296 2.222417 0.603436 0.164634 2.327210 0.140762 1.883262 -0.000003 51 H 3.135231 19.542065 5.508612 0.092389 1.418379 0.10400251E+02 0.11013465E+03 2.156402 1.932680 -1.419410 2.192044 0.992202 4.088428 12.287652 0.429456 1.346814 -0.692871 -0.019999 -0.039361 -0.012000 0.045751 -0.001006 0.009116 0.001990 -0.013135 -0.011740 -0.013586 0.004727 0.008859 2.315820 2.073844 0.630567 0.054935 3.257204 -0.151698 1.616412 -0.000001 52 H 8.320514 21.510153 4.784192 0.134094 1.250147 0.94579794E+01 0.97530737E+02 1.970481 1.840425 -1.321483 2.263004 0.994215 3.737584 10.983266 0.442276 1.342979 -0.695324 -0.032456 -0.005189 -0.020299 0.038631 0.006160 0.010740 0.005708 0.014958 -0.011309 -0.011089 -0.007113 0.018203 2.033914 2.568731 -0.068689 0.418837 1.803609 -0.180807 1.729402 -0.000001 53 H 5.298662 23.542686 6.283339 0.130570 1.175208 0.86510653E+01 0.85647979E+02 1.763549 1.662715 -1.104787 2.357042 0.997724 3.377765 9.156860 0.516251 1.198388 -0.728734 0.022660 0.029988 0.010850 0.039121 0.013891 0.011930 0.006427 0.009506 -0.013088 -0.013438 -0.009955 0.023393 1.815671 1.732927 0.315036 0.061371 2.279570 -0.042236 1.434515 0.000001 54 H 6.191777 21.529982 6.997698 0.095511 1.558837 0.11851713E+02 0.12828283E+03 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-0.259483 -0.153878 -0.092156 0.246034 21.391636 25.076036 -4.544901 0.413182 16.683823 0.347499 22.415049 -0.000017 136 Br 5.012308 6.934657 3.500107 -0.504737 219.921688 0.79571311E+04 0.35868933E+06 23.556416 23.300909 1.331807 1.936859 0.999984 108.134146 336.049214 0.531036 0.255871 -1.296643 0.068363 0.038784 -0.216198 0.230041 -0.010075 -0.169734 -0.102597 0.046172 0.524497 -0.197188 -0.085070 0.282259 23.515267 22.725906 -2.418649 -5.014001 22.345099 2.537671 25.474796 -0.000004 137 Br 5.574877 5.494284 7.300546 -0.494177 212.442871 0.75169480E+04 0.33359519E+06 22.934244 22.522364 1.488806 1.986576 0.999857 106.116323 325.727382 0.545394 0.253057 -1.302045 0.122149 -0.065336 0.127149 0.188032 -0.034311 0.192114 -0.065295 0.165450 0.044806 -0.161824 -0.091479 0.253303 23.764848 27.829551 0.921349 4.345100 23.176464 4.696815 20.288529 0.000009 138 Br 7.895690 22.717032 0.378057 -0.456143 189.599263 0.70634126E+04 0.30821297E+06 21.057667 21.728033 1.715481 2.053451 0.999835 103.793309 314.527830 0.560031 0.250644 -1.306927 -0.113848 -0.168003 0.022912 0.204234 0.182562 -0.028119 -0.034492 -0.148359 -0.258813 -0.154184 -0.091917 0.246102 21.391096 25.073338 4.545358 -0.413054 16.684642 0.347532 22.415307 -0.000018 139 N 4.274858 7.583331 17.938455 -0.173733 35.236162 0.50164567E+03 0.12057766E+05 9.169269 7.362732 -0.163976 1.995451 0.997018 27.183475 75.576376 0.628817 0.405240 -1.086175 -0.073596 0.088214 -0.010895 0.115398 0.041967 0.010685 0.018196 0.007655 0.065434 -0.053597 0.006220 0.047377 10.828046 11.324744 -3.151053 3.326657 13.964570 -0.978486 7.194824 0.000000 140 N 6.754158 10.821504 16.643554 -0.379717 42.846311 0.56942296E+03 0.14019280E+05 10.180965 7.650003 0.446623 2.152176 0.998604 29.087605 79.816821 0.645499 0.385407 -1.108374 0.049105 0.116299 0.045674 0.134249 -0.074268 -0.030764 -0.072516 0.150264 0.186632 -0.164157 0.074491 0.089666 13.250397 19.737642 -5.297757 5.806740 11.445264 -2.838181 8.568284 0.000001 141 N 6.531811 13.176268 16.902635 -0.386016 43.231517 0.56647820E+03 0.13941588E+05 10.237196 7.642028 0.376435 2.127060 0.998646 29.243496 80.472130 0.643742 0.386603 -1.106493 0.068320 -0.113937 0.017890 0.134050 0.101813 -0.022265 0.024842 0.111130 0.252878 -0.162478 0.071452 0.091026 13.013845 17.780272 4.377574 6.335747 11.550032 3.811278 9.711232 0.000001 142 N 8.386175 12.057879 17.845890 -0.393227 39.830722 0.53937971E+03 0.13109172E+05 9.657887 7.421096 0.325378 2.106422 0.999020 29.193990 79.757807 0.658192 0.382889 -1.109489 -0.119305 -0.004882 -0.061586 0.134352 -0.005765 -0.112826 -0.007901 -0.160007 0.070571 -0.161177 0.068032 0.093144 11.876738 9.001222 -1.755031 1.037007 20.455682 1.068124 6.173311 0.000002 143 N 8.790611 12.120838 14.068341 -0.184749 31.951143 0.52351103E+03 0.12738729E+05 8.605269 7.548322 -0.223100 1.969029 0.996920 27.734224 77.990798 0.616736 0.408137 -1.082500 0.110127 -0.001215 0.061141 0.125967 -0.000845 -0.032356 0.007544 -0.087770 -0.008539 -0.060674 0.013740 0.046934 9.627817 10.191598 -0.973356 4.022603 8.465674 0.012959 10.226180 0.000000 144 N 9.381493 16.822931 18.905355 -0.168290 36.936410 0.48385528E+03 0.11508268E+05 9.416604 7.193998 -0.051630 2.029597 0.998145 26.893927 74.013077 0.642030 0.401103 -1.090608 -0.046918 -0.102295 -0.030267 0.116541 -0.041717 0.001979 -0.023968 0.044251 0.022679 -0.057079 0.008351 0.048728 11.626344 11.391280 0.482532 3.022890 16.377871 3.448875 7.109881 0.000000 145 N 4.274853 17.203660 7.215024 -0.175520 35.313162 0.50304182E+03 0.12099076E+05 9.179712 7.370859 -0.159072 1.996384 0.996874 27.220012 75.688888 0.628774 0.405008 -1.086389 -0.073225 -0.088102 0.010906 0.115077 -0.040365 -0.009764 0.019019 0.005140 0.069028 -0.052682 0.006128 0.046554 10.842221 11.338660 3.161367 -3.330497 13.986239 -0.983576 7.201765 0.000000 146 N 6.754150 13.965487 8.509925 -0.377610 42.727300 0.56760194E+03 0.13962313E+05 10.160851 7.636452 0.451716 2.154317 0.998609 29.040854 79.636282 0.646282 0.385275 -1.108544 0.048291 -0.118744 -0.044481 0.135686 0.074944 0.031159 -0.072336 0.148438 0.182899 -0.163582 0.074939 0.088643 13.221821 19.694170 5.284118 -5.793039 11.420201 -2.830202 8.551092 0.000001 147 N 6.531796 11.610723 8.250844 -0.385608 43.194629 0.56590889E+03 0.13923787E+05 10.230433 7.637490 0.375787 2.126856 0.998624 29.230411 80.419727 0.644035 0.386532 -1.106567 0.068484 0.114485 -0.018804 0.134724 -0.101986 0.021676 0.024376 0.113506 0.248151 -0.162254 0.072600 0.089654 13.004506 17.768937 -4.375277 -6.331450 11.539776 3.808257 9.704803 0.000001 148 N 8.386160 12.729112 7.307589 -0.393301 39.861664 0.53982700E+03 0.13123708E+05 9.665723 7.426459 0.316055 2.103600 0.999009 29.202176 79.810102 0.657603 0.383125 -1.109238 -0.120079 0.006127 0.061648 0.135119 0.003873 0.112534 -0.008278 -0.159900 0.075072 -0.160916 0.066722 0.094194 11.887152 9.008744 1.756996 -1.038131 20.474917 1.069271 6.177794 0.000003 149 N 8.790608 12.666153 11.085138 -0.181987 31.829436 0.52089351E+03 0.12656944E+05 8.576663 7.523929 -0.212635 1.973082 0.996957 27.667031 77.701782 0.618521 0.407541 -1.083085 0.111252 0.002355 -0.061979 0.127373 0.002470 0.033274 0.007719 -0.090234 -0.011864 -0.062187 0.013214 0.048973 9.592946 10.150670 0.971113 -4.001896 8.442881 0.013735 10.185287 0.000000 150 N 3.187864 7.964060 6.248124 -0.167336 37.020081 0.48491232E+03 0.11544336E+05 9.446813 7.213593 -0.067943 2.024441 0.998337 26.919599 74.216064 0.639336 0.402412 -1.089282 -0.049356 0.101932 0.032294 0.117767 0.040317 -0.003995 -0.022314 0.044144 0.028925 -0.055470 0.008024 0.047446 11.669592 11.428493 -0.491382 -3.034720 16.445877 3.468576 7.134406 0.000000 151 N 8.920075 19.976828 19.791763 -0.176940 35.309159 0.50291349E+03 0.12096145E+05 9.180713 7.371065 -0.161706 1.995778 0.996890 27.223693 75.718566 0.628570 0.405134 -1.086221 -0.072032 0.086999 0.010020 0.113392 0.041653 -0.009883 -0.018506 0.005822 0.066631 -0.053509 0.006603 0.046907 10.842747 11.340124 -3.159232 -3.330657 13.985555 0.981998 7.202562 -0.000000 152 N 11.399379 23.215000 21.086665 -0.377725 42.794794 0.56863698E+03 0.13994710E+05 10.172132 7.644153 0.450110 2.153440 0.998568 29.066740 79.737523 0.645836 0.385350 -1.108446 0.049737 0.117838 -0.044952 0.135574 -0.073957 0.031122 0.072631 0.148092 0.185549 -0.163306 0.073675 0.089631 13.237842 19.719442 -5.291911 -5.801179 11.433361 2.834849 8.560723 -0.000001 153 N 8.080202 0.782771 20.827584 -0.389274 43.287896 0.56734297E+03 0.13967868E+05 10.243909 7.646410 0.374124 2.125959 0.998625 29.269251 80.551237 0.643755 0.386457 -1.106624 0.065581 -0.113036 -0.015944 0.131652 0.102195 0.023439 -0.025084 0.110274 0.252504 -0.162767 0.071094 0.091673 13.023916 17.798744 4.380609 -6.343130 11.554463 -3.813295 9.718539 -0.000001 154 N 6.837792 24.451376 19.884328 -0.393731 39.937506 0.54109778E+03 0.13163212E+05 9.680296 7.437237 0.317034 2.103633 0.999048 29.229207 79.927473 0.656812 0.383335 -1.109012 -0.119512 -0.006219 0.061691 0.134638 -0.002640 0.112592 0.007560 -0.160982 0.074312 -0.161251 0.067262 0.093989 11.905662 9.024848 -1.760544 -1.040626 20.505464 -1.070155 6.186673 0.000001 155 N 7.242240 24.514334 23.661878 -0.183810 31.871303 0.52178065E+03 0.12683058E+05 8.581945 7.528549 -0.209234 1.973988 0.996837 27.686225 77.752909 0.618592 0.407348 -1.083285 0.112292 -0.004301 -0.061761 0.128228 -0.003565 0.033087 -0.007226 -0.088617 -0.011971 -0.061390 0.013135 0.048255 9.598963 10.156848 -0.970172 -4.004590 8.448979 -0.015556 10.191062 -0.000001 156 N 4.736279 4.429434 18.824864 -0.168924 37.018140 0.48496253E+03 0.11544094E+05 9.439723 7.209075 -0.058918 2.027102 0.998201 26.925649 74.191655 0.640283 0.401867 -1.089816 -0.048603 -0.101412 0.031453 0.116773 -0.042159 -0.002186 0.023993 0.045946 0.023878 -0.057946 0.008606 0.049340 11.658307 11.422807 0.488395 -3.033168 16.423609 -3.462311 7.128506 -0.000000 157 N 2.726436 4.810163 5.361716 -0.175347 35.364896 0.50381892E+03 0.12124694E+05 9.194395 7.380673 -0.163111 1.994905 0.997000 27.246270 75.829513 0.627713 0.405461 -1.085884 -0.072635 -0.088262 -0.011239 0.114858 -0.041840 0.011241 -0.019295 0.005867 0.066285 -0.053582 0.005094 0.048488 10.862349 11.360595 3.171117 3.336627 14.013844 0.987997 7.212610 -0.000000 158 N 5.205729 1.571991 4.066814 -0.374931 42.606413 0.56564861E+03 0.13901563E+05 10.140059 7.621968 0.457895 2.156769 0.998551 28.996646 79.465421 0.647099 0.385140 -1.108698 0.050201 -0.118563 0.045823 0.136665 0.074879 -0.030255 0.072267 0.153657 0.181285 -0.164752 0.077015 0.087737 13.193462 19.651802 5.272929 5.780010 11.394183 2.824002 8.534400 -0.000001 159 N 8.080205 24.004220 4.325895 -0.385872 43.224703 0.56624297E+03 0.13935285E+05 10.239290 7.642561 0.374485 2.126784 0.998640 29.237267 80.471109 0.643409 0.386818 -1.106266 0.068568 0.114280 0.017670 0.134439 -0.100090 -0.021741 -0.024746 0.113581 0.251249 -0.161222 0.070902 0.090320 13.019053 17.792207 -4.380382 6.341274 11.549185 -3.812540 9.715768 -0.000001 160 N 6.837743 0.335615 5.269151 -0.392392 39.869732 0.53994453E+03 0.13128193E+05 9.670281 7.429881 0.314327 2.103197 0.998990 29.198347 79.822704 0.657059 0.383394 -1.108966 -0.120124 0.007546 -0.062579 0.135657 0.001911 -0.111900 0.008187 -0.162711 0.072391 -0.161192 0.067920 0.093271 11.893293 9.015662 1.759277 1.039389 20.483370 -1.068403 6.180846 0.000001 161 N 1.048579 0.272657 1.491601 -0.184105 31.899982 0.52240154E+03 0.12703532E+05 8.591515 7.536612 -0.214926 1.971929 0.996864 27.706200 77.857644 0.617742 0.407736 -1.082891 0.109886 0.001769 0.060653 0.125526 0.000098 -0.033509 -0.006993 -0.087909 -0.011631 -0.061612 0.014434 0.047178 9.611264 10.172926 0.972872 4.012656 8.455451 -0.013733 10.205415 -0.000001 162 N 4.736279 20.357557 6.328615 -0.171245 37.159322 0.48714879E+03 0.11609949E+05 9.466172 7.227451 -0.066035 2.024185 0.998210 26.982328 74.408152 0.639142 0.402106 -1.089582 -0.047767 0.101342 -0.030683 0.116160 0.039972 0.002573 0.022962 0.044600 0.028735 -0.055945 0.009256 0.046689 11.694947 11.453291 -0.492976 3.042517 16.482935 -3.477837 7.148615 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000045 The total net atomic charge of the unit cell is 0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 342877 The rms potential error without charges in kcal/mol is= 6.61519 The rms potential error with partial charges in kcal/mol is= 1.09358 The RRMSE value at monopole order= 0.16531 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.08972 The RRMSE value at monopole order with cloud penetration is= 0.16473 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34899 The RRMSE value at dipole order= 0.05276 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.34255 The RRMSE value at dipole order with cloud penetration= 0.05178 ****************************************************** 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.