152 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.833000 0.000000 0.000000 }, { 9.416508 20.742985 0.000000 }, { 9.416508 8.085719 19.102162 }] Zn 32.054342 17.490297 18.461475 1.043301 Zn 13.221336 5.009774 10.191768 1.043597 Zn 5.611674 11.338407 0.640687 1.043301 Zn 24.444680 23.818930 8.910394 1.043596 H 17.994943 19.767186 16.492807 0.116645 H 16.512784 17.550109 12.788897 0.118705 H 15.281107 17.514827 14.739228 0.116976 H 19.260520 19.681173 14.594052 0.113820 H 19.177652 14.151877 11.675241 0.107867 H 19.337734 16.100909 12.947445 0.120865 H 27.411444 23.475870 12.160436 0.116907 H 25.929288 25.692947 15.864346 0.117689 H 24.697610 25.728229 13.914015 0.116849 H 28.677022 23.561883 14.059191 0.114386 H 19.177651 8.348194 16.978002 0.108797 H 28.754239 27.142147 15.705798 0.121485 H 29.087581 20.349526 16.878670 0.116645 H 30.569740 24.624673 17.476568 0.118705 H 31.801417 22.842372 18.269308 0.116976 H 27.822004 22.131612 16.217736 0.113820 H 18.488364 18.889165 1.069721 0.107867 H 27.744790 25.043573 18.872936 0.120865 H 19.671080 22.893530 11.774573 0.116926 H 21.153236 18.618383 11.176675 0.117694 H 22.384914 20.400684 10.383935 0.116868 H 18.405502 21.111444 12.435507 0.114390 H 18.488365 16.268172 8.481360 0.108797 H 18.328285 18.199483 9.780307 0.121485 H 19.671073 9.061518 2.609355 0.116645 H 21.153232 11.278595 6.313265 0.118705 H 22.384909 11.313877 4.362934 0.116976 H 18.405496 9.147531 4.508110 0.113820 H 18.488364 14.676827 7.426921 0.107867 H 18.328282 12.727795 6.154717 0.120865 H 10.254572 5.352834 6.941726 0.116907 H 11.736728 3.135757 3.237816 0.117689 H 12.968406 3.100475 5.188147 0.116850 H 8.988994 5.266821 5.042971 0.114386 H 18.488365 20.480510 2.124160 0.108797 H 8.911777 1.686557 3.396364 0.121485 H 8.578435 8.479178 2.223492 0.116645 H 7.096276 4.204031 1.625594 0.118705 H 5.864599 5.986332 0.832854 0.116976 H 9.844012 6.697092 2.884426 0.113820 H 19.177652 9.939539 18.032441 0.107867 H 9.921226 3.785131 0.229226 0.120865 H 17.994936 5.935174 7.327589 0.116925 H 16.512780 10.210321 7.925487 0.117694 H 15.281102 8.428020 8.718227 0.116868 H 19.260514 7.717260 6.666655 0.114390 H 19.177651 12.560532 10.620802 0.108797 H 19.337731 10.629221 9.321855 0.121485 C 17.686082 19.299385 15.751261 -0.085765 C 16.836712 17.988708 13.541332 -0.204697 C 15.686017 18.653751 17.016779 0.626230 C 18.058974 18.633176 13.479059 0.210198 C 16.507136 18.659185 15.795196 -0.031395 C 16.083393 17.985835 14.707710 -0.088753 C 18.435635 19.251561 14.592524 -0.196416 C 19.055238 14.977037 11.262635 -0.135651 C 19.107971 16.164780 12.049644 -0.185870 C 27.102583 23.943671 12.901982 -0.083438 C 26.253216 25.254348 15.111911 -0.203329 C 25.102518 24.589305 11.636464 0.627484 C 27.475477 24.609880 15.174184 0.210764 C 25.923637 24.583871 12.858047 -0.035299 C 25.499895 25.257221 13.945533 -0.087393 C 27.852137 23.991495 14.060719 -0.199402 C 19.055237 7.523034 17.390608 -0.137017 C 28.524476 27.078276 16.603599 -0.186194 C 29.396442 21.214764 17.020408 -0.085765 C 30.245812 23.760791 17.365966 -0.204697 C 31.396507 20.301023 18.108277 0.626230 C 29.023550 23.566921 16.748203 0.210198 C 30.575388 21.423858 17.627093 -0.031395 C 30.999131 22.687796 17.823272 -0.088753 C 28.646889 22.300484 16.612768 -0.196416 C 18.610778 18.947482 0.148997 -0.135651 C 27.974553 25.845459 18.464150 -0.185870 C 19.979941 22.028292 11.632835 -0.083552 C 20.829308 19.482265 11.287277 -0.203308 C 21.980006 22.942033 10.544966 0.627389 C 19.607047 19.676135 11.905040 0.210773 C 21.158887 21.819198 11.026150 -0.035130 C 21.582629 20.555260 10.829971 -0.087507 C 19.230387 20.942572 12.040475 -0.199382 C 18.610779 16.209855 9.402084 -0.137017 C 18.558048 17.397597 10.189093 -0.186193 C 19.979934 9.529319 3.350901 -0.085765 C 20.829304 10.839996 5.560830 -0.204697 C 21.979999 10.174953 2.085383 0.626230 C 19.607042 10.195528 5.623103 0.210198 C 21.158880 10.169519 3.306966 -0.031395 C 21.582623 10.842869 4.394452 -0.088753 C 19.230381 9.577143 4.509638 -0.196416 C 18.610778 13.851667 7.839527 -0.135651 C 18.558045 12.663924 7.052518 -0.185870 C 10.563433 4.885033 6.200180 -0.083438 C 11.412800 3.574356 3.990251 -0.203329 C 12.563498 4.239399 7.465698 0.627484 C 10.190539 4.218824 3.927978 0.210765 C 11.742379 4.244833 6.244115 -0.035298 C 12.166121 3.571483 5.156629 -0.087393 C 9.813879 4.837209 5.041443 -0.199402 C 18.610779 21.305670 1.711554 -0.137017 C 9.141540 1.750428 2.498563 -0.186194 C 8.269574 7.613940 2.081754 -0.085765 C 7.420204 5.067913 1.736196 -0.204697 C 6.269509 8.527681 0.993885 0.626230 C 8.642466 5.261783 2.353959 0.210198 C 7.090628 7.404846 1.475069 -0.031395 C 6.666885 6.140908 1.278890 -0.088753 C 9.019127 6.528220 2.489394 -0.196416 C 19.055238 9.881222 18.953165 -0.135651 C 9.691463 2.983245 0.638012 -0.185870 C 17.686075 6.800412 7.469327 -0.083552 C 16.836708 9.346439 7.814885 -0.203308 C 15.686010 5.886671 8.557196 0.627389 C 18.058969 9.152569 7.197122 0.210773 C 16.507129 7.009506 8.076012 -0.035130 C 16.083387 8.273444 8.272191 -0.087507 C 18.435629 7.886132 7.061687 -0.199382 C 19.055237 12.618849 9.700078 -0.137017 C 19.107968 11.431107 8.913069 -0.186193 C 18.833008 15.025521 9.956047 0.078113 C 18.833010 17.392357 11.524334 0.196601 C 28.249516 28.217535 18.697196 0.078113 C 28.249514 25.850699 17.128909 0.196600 C 18.833008 13.803183 9.146115 0.078113 C 18.833006 11.436347 7.577828 0.196601 C 9.416500 0.611169 0.404966 0.078113 C 9.416502 2.978005 1.973253 0.196600 N 18.833010 18.565685 12.301792 -0.169798 N 28.249514 24.677371 16.351451 -0.169800 N 18.833006 10.263019 6.800370 -0.169798 N 9.416502 4.151333 2.750711 -0.169800 O 14.639090 17.935672 16.990418 -0.602029 O 16.046105 19.365448 17.983157 -0.574547 O 24.055592 25.307384 11.662825 -0.602270 O 25.462605 23.877608 10.670086 -0.574553 O 32.443434 20.605210 18.759278 -0.602029 O 31.036419 19.133665 17.829576 -0.574547 O 23.026932 22.637846 9.893965 -0.602256 O 21.619919 24.109391 10.823667 -0.574537 O 23.026926 10.893032 2.111744 -0.602029 O 21.619911 9.463256 1.119005 -0.574547 O 13.610424 3.521320 7.439337 -0.602270 O 12.203411 4.951096 8.432076 -0.574553 O 5.222582 8.223494 0.342884 -0.602029 O 6.629597 9.695039 1.272586 -0.574547 O 14.639084 6.190858 9.208197 -0.602256 O 16.046097 4.719313 8.278495 -0.574537 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 32.054342 17.490297 18.461475 1.043301 76.697845 0.13080079E+04 0.38103293E+05 15.160292 12.061245 0.333530 2.015735 0.996731 41.638412 109.174686 0.504137 0.417066 -1.130700 -0.114783 -0.165181 -0.109451 0.228997 0.093487 0.061946 0.091537 -0.093403 -0.061583 -0.095463 -0.081181 0.176643 20.988242 21.010793 -6.650480 -4.406675 18.903752 -4.897879 23.050180 0.000003 2 Zn 13.221336 5.009774 10.191768 1.043597 76.651319 0.13070458E+04 0.38067610E+05 15.153024 12.055870 0.334853 2.016028 0.996687 41.630483 109.136828 0.504317 0.417001 -1.130764 -0.114839 0.165317 0.109542 0.229166 -0.092910 -0.061580 0.091772 -0.093257 -0.062171 -0.094729 -0.081526 0.176255 20.977192 20.999579 6.646807 4.404041 18.894094 -4.895092 23.037902 0.000003 3 Zn 5.611674 11.338407 0.640687 1.043301 76.697838 0.13080078E+04 0.38103288E+05 15.160291 12.061244 0.333530 2.015735 0.996731 41.638411 109.174681 0.504137 0.417066 -1.130700 0.114783 0.165181 0.109451 0.228997 0.093487 0.061946 0.091537 -0.093403 -0.061583 -0.095463 -0.081181 0.176643 20.988240 21.010791 -6.650479 -4.406675 18.903751 -4.897878 23.050178 0.000003 4 Zn 24.444680 23.818930 8.910394 1.043596 76.651319 0.13070458E+04 0.38067609E+05 15.153024 12.055869 0.334853 2.016028 0.996687 41.630483 109.136827 0.504317 0.417001 -1.130764 0.114839 -0.165317 -0.109542 0.229166 -0.092910 -0.061580 0.091772 -0.093257 -0.062171 -0.094729 -0.081526 0.176255 20.977192 20.999579 6.646808 4.404041 18.894094 -4.895092 23.037902 0.000003 5 H 17.994943 19.767186 16.492807 0.116645 1.183363 0.85286646E+01 0.83253047E+02 1.709211 1.603147 -0.918953 2.443817 0.998823 3.221222 8.377394 0.555252 1.130048 -0.747352 0.013863 0.021048 0.030747 0.039757 0.012942 0.003955 0.009071 0.009187 0.006204 -0.016409 -0.001165 0.017574 1.756570 1.551384 0.145889 0.057857 1.546252 0.341944 2.172074 -0.000001 6 H 16.512784 17.550109 12.788897 0.118705 1.213610 0.89847868E+01 0.89401786E+02 1.783262 1.680319 -1.002213 2.402773 0.998252 3.323772 8.903824 0.522349 1.178438 -0.735038 -0.017920 -0.016702 -0.026692 0.036229 0.015924 0.002350 0.006287 0.013176 0.013706 -0.020161 0.002812 0.017349 1.848169 1.634413 0.110254 0.028890 1.637535 0.430880 2.272559 -0.000000 7 H 15.281107 17.514827 14.739228 0.116976 1.181757 0.85688110E+01 0.83857616E+02 1.715580 1.612614 -0.991823 2.409170 0.998323 3.248071 8.495758 0.549937 1.138077 -0.745013 -0.033525 -0.021216 0.000576 0.039678 0.013424 0.003847 0.008786 0.008801 -0.001677 -0.015684 -0.002517 0.018201 1.768007 2.132149 0.350485 -0.243814 1.544094 -0.019423 1.627778 0.000003 8 H 19.260520 19.681173 14.594052 0.113820 1.210228 0.88784527E+01 0.87842009E+02 1.760478 1.654099 -0.966682 2.416141 0.998436 3.302671 8.744134 0.535703 1.155625 -0.740651 0.030361 0.015956 0.004505 0.034593 0.010513 0.001232 0.011422 0.015319 0.008137 -0.018915 0.003265 0.015650 1.837428 2.206062 0.451440 -0.191567 1.614323 -0.054621 1.691898 -0.000003 9 H 19.177652 14.151877 11.675241 0.107867 1.143909 0.80762474E+01 0.77853793E+02 1.671695 1.557883 -0.857227 2.464349 0.999063 3.248110 8.424153 0.563825 1.126915 -0.747064 0.002374 -0.032030 0.016751 0.036224 -0.001262 0.005649 -0.005586 -0.026519 0.029551 -0.019281 0.003770 0.015511 1.745976 1.270347 -0.090661 0.047799 2.315898 -0.066030 1.651684 -0.000001 10 H 19.337734 16.100909 12.947445 0.120865 1.172810 0.86161597E+01 0.84589729E+02 1.727763 1.634268 -0.898891 2.456303 0.998929 3.217037 8.477805 0.536708 1.162423 -0.739745 0.011185 -0.003874 0.035317 0.037248 -0.001103 0.009893 -0.002883 -0.023573 0.029924 -0.020036 0.005561 0.014474 1.792069 1.400529 -0.037758 0.155367 1.619814 0.082479 2.355864 -0.000003 11 H 27.411444 23.475870 12.160436 0.116907 1.184487 0.85384639E+01 0.83384222E+02 1.711632 1.605139 -0.921764 2.443159 0.998782 3.220730 8.381703 0.554275 1.131558 -0.746999 0.013653 -0.020898 -0.030926 0.039743 -0.012974 -0.003962 0.009085 0.009282 0.005190 -0.016339 -0.001322 0.017662 1.759175 1.553322 -0.146274 -0.058142 1.548317 0.342978 2.175886 -0.000001 12 H 25.929288 25.692947 15.864346 0.117689 1.214647 0.89934127E+01 0.89502816E+02 1.783818 1.680778 -1.000521 2.402894 0.998224 3.325503 8.907179 0.522476 1.177952 -0.735166 -0.018169 0.016871 0.027040 0.036686 -0.016092 -0.002058 0.006177 0.013117 0.013855 -0.020340 0.003094 0.017246 1.848768 1.634848 -0.110327 -0.028961 1.638019 0.431164 2.273439 -0.000000 13 H 24.697610 25.728229 13.914015 0.116849 1.182153 0.85717427E+01 0.83885531E+02 1.715094 1.612197 -0.988951 2.410123 0.998348 3.248988 8.495487 0.550414 1.137100 -0.745243 -0.033284 0.021070 -0.000595 0.039397 -0.013599 -0.003937 0.008839 0.009009 -0.001641 -0.015866 -0.002568 0.018434 1.767476 2.131455 -0.350332 0.243668 1.543685 -0.019409 1.627288 0.000003 14 H 28.677022 23.561883 14.059191 0.114386 1.207326 0.88536009E+01 0.87538233E+02 1.757990 1.652063 -0.966018 2.416953 0.998437 3.298934 8.732483 0.535875 1.156019 -0.740558 0.030356 -0.015734 -0.004485 0.034485 -0.010507 -0.001192 0.011487 0.015218 0.007617 -0.018901 0.003241 0.015660 1.834661 2.202049 -0.450091 0.191061 1.612132 -0.054437 1.689804 -0.000003 15 H 19.177651 8.348194 16.978002 0.108797 1.142764 0.80674101E+01 0.77761704E+02 1.672104 1.558227 -0.861351 2.463157 0.999031 3.245466 8.422010 0.563010 1.128647 -0.746639 0.002593 0.031818 -0.016588 0.035976 0.001212 -0.005619 -0.005529 -0.026471 0.029810 -0.019285 0.003820 0.015465 1.746433 1.270609 0.090703 -0.047819 2.316594 -0.066072 1.652095 -0.000001 16 H 28.754239 27.142147 15.705798 0.121485 1.171589 0.86051149E+01 0.84452689E+02 1.726242 1.632954 -0.894571 2.458278 0.998969 3.215744 8.472464 0.537065 1.162043 -0.739818 0.010981 0.003690 -0.034943 0.036814 0.001151 -0.010104 -0.002762 -0.023460 0.030569 -0.020188 0.005528 0.014660 1.790424 1.399501 0.037706 -0.155107 1.618501 0.082368 2.353270 -0.000003 17 H 29.087581 20.349526 16.878670 0.116645 1.183362 0.85286576E+01 0.83252963E+02 1.709210 1.603146 -0.918952 2.443818 0.998823 3.221222 8.377394 0.555252 1.130048 -0.747352 -0.013863 -0.036519 -0.007398 0.039757 0.008687 0.010377 0.003552 -0.003851 -0.032911 -0.016409 -0.001165 0.017574 1.756569 1.551383 0.110149 0.111796 2.322477 0.013377 1.395848 -0.000001 18 H 30.569740 24.624673 17.476568 0.118705 1.213608 0.89847712E+01 0.89401595E+02 1.783261 1.680317 -1.002213 2.402773 0.998252 3.323772 8.903823 0.522349 1.178438 -0.735038 0.017920 0.031091 0.004976 0.036229 0.008372 0.013748 -0.000449 -0.002736 -0.034030 -0.020161 0.002812 0.017349 1.848167 1.634411 0.069582 0.090271 2.485411 0.071982 1.424678 -0.000000 19 H 31.801417 22.842372 18.269308 0.116976 1.181756 0.85688008E+01 0.83857486E+02 1.715579 1.612612 -0.991823 2.409171 0.998323 3.248070 8.495752 0.549937 1.138076 -0.745013 0.033525 0.007739 0.019762 0.039678 0.008775 0.010863 0.004837 -0.000527 -0.029663 -0.015684 -0.002517 0.018201 1.768005 2.132146 -0.087907 0.417800 1.601116 -0.043561 1.570752 0.000003 20 H 27.822004 22.131612 16.217736 0.113820 1.210232 0.88784922E+01 0.87842499E+02 1.760482 1.654102 -0.966685 2.416138 0.998436 3.302679 8.744161 0.535703 1.155625 -0.740651 -0.030360 -0.010369 -0.012937 0.034592 0.005233 0.009201 0.003741 -0.002827 -0.046302 -0.018915 0.003265 0.015650 1.837432 2.206067 -0.000440 0.490404 1.640900 -0.065869 1.665328 -0.000003 21 H 18.488364 18.889165 1.069721 0.107867 1.143910 0.80762540E+01 0.77853876E+02 1.671696 1.557884 -0.857227 2.464349 0.999063 3.248110 8.424155 0.563825 1.126916 -0.747064 -0.002374 -0.002941 0.036026 0.036224 0.004711 -0.003365 -0.004432 -0.023795 0.037724 -0.019281 0.003770 0.015511 1.745977 1.270348 0.008678 -0.102122 1.705205 0.192469 2.262379 -0.000001 22 H 27.744790 25.043573 18.872936 0.120865 1.172811 0.86161699E+01 0.84589855E+02 1.727764 1.634269 -0.898892 2.456303 0.998929 3.217038 8.477809 0.536708 1.162423 -0.739744 -0.011185 -0.031013 0.017334 0.037248 0.008680 -0.004872 -0.003147 -0.024196 0.028053 -0.020036 0.005561 0.014474 1.792070 1.400530 0.128359 -0.095334 2.303240 -0.206806 1.672440 -0.000003 23 H 19.671080 22.893530 11.774573 0.116926 1.184467 0.85383187E+01 0.83382729E+02 1.711644 1.605150 -0.921895 2.443118 0.998780 3.220672 8.381640 0.554258 1.131593 -0.746991 -0.013653 0.036626 0.007191 0.039743 -0.008703 -0.010400 0.003725 -0.003372 -0.032772 -0.016333 -0.001323 0.017656 1.759187 1.553335 -0.110560 -0.112041 2.326781 0.013469 1.397446 -0.000001 24 H 21.153236 18.618383 11.176675 0.117694 1.214616 0.89931317E+01 0.89499406E+02 1.783797 1.680760 -1.000515 2.402905 0.998224 3.325454 8.907045 0.522475 1.177963 -0.735163 0.018171 -0.031476 -0.004997 0.036687 -0.008167 -0.014017 -0.000542 -0.002753 -0.033757 -0.020339 0.003095 0.017244 1.848747 1.634830 -0.069673 -0.090309 2.486405 0.072036 1.425005 -0.000000 25 H 22.384914 20.400684 10.383935 0.116868 1.182137 0.85716375E+01 0.83884521E+02 1.715109 1.612211 -0.989101 2.410073 0.998347 3.248938 8.495449 0.550398 1.137133 -0.745235 0.033283 -0.007666 -0.019636 0.039397 -0.008925 -0.010984 0.004830 -0.000462 -0.030041 -0.015860 -0.002568 0.018428 1.767492 2.131473 0.087835 -0.417607 1.600667 -0.043523 1.570336 0.000003 26 H 18.405502 21.111444 12.435507 0.114390 1.207302 0.88533855E+01 0.87535644E+02 1.757975 1.652050 -0.966023 2.416959 0.998437 3.298894 8.732378 0.535873 1.156028 -0.740556 -0.030356 0.010265 0.012742 0.034485 -0.005191 -0.009210 0.003899 -0.002712 -0.046170 -0.018900 0.003242 0.015658 1.834646 2.202029 0.000501 -0.488957 1.638905 -0.065776 1.663003 -0.000003 27 H 18.488365 16.268172 8.481360 0.108797 1.142765 0.80674151E+01 0.77761759E+02 1.672104 1.558227 -0.861351 2.463157 0.999031 3.245467 8.422011 0.563010 1.128647 -0.746639 -0.002593 0.002873 -0.035767 0.035976 -0.004702 0.003306 -0.004448 -0.023918 0.037471 -0.019285 0.003820 0.015465 1.746433 1.270609 -0.008680 0.102168 1.705628 0.192542 2.263060 -0.000001 28 H 18.328285 18.199483 9.780307 0.121485 1.171585 0.86050772E+01 0.84452215E+02 1.726237 1.632950 -0.894568 2.458280 0.998969 3.215737 8.472437 0.537066 1.162043 -0.739818 -0.010981 0.030741 -0.017019 0.036814 -0.008856 0.004999 -0.003198 -0.024492 0.027473 -0.020187 0.005528 0.014660 1.790420 1.399498 -0.128139 0.095184 2.300753 -0.206423 1.671008 -0.000003 29 H 19.671073 9.061518 2.609355 0.116645 1.183363 0.85286676E+01 0.83253088E+02 1.709212 1.603147 -0.918953 2.443817 0.998823 3.221222 8.377396 0.555252 1.130048 -0.747352 -0.013863 -0.021048 -0.030747 0.039757 0.012942 0.003955 0.009071 0.009187 0.006204 -0.016409 -0.001165 0.017574 1.756571 1.551385 0.145889 0.057857 1.546252 0.341944 2.172075 -0.000001 30 H 21.153232 11.278595 6.313265 0.118705 1.213610 0.89847902E+01 0.89401825E+02 1.783262 1.680319 -1.002214 2.402772 0.998252 3.323773 8.903826 0.522349 1.178438 -0.735039 0.017920 0.016702 0.026692 0.036229 0.015924 0.002350 0.006287 0.013176 0.013706 -0.020161 0.002812 0.017349 1.848169 1.634413 0.110254 0.028890 1.637535 0.430880 2.272559 -0.000000 31 H 22.384909 11.313877 4.362934 0.116976 1.181757 0.85688134E+01 0.83857641E+02 1.715580 1.612614 -0.991823 2.409170 0.998323 3.248072 8.495759 0.549937 1.138076 -0.745013 0.033525 0.021216 -0.000576 0.039678 0.013424 0.003847 0.008786 0.008801 -0.001677 -0.015684 -0.002517 0.018201 1.768007 2.132148 0.350485 -0.243814 1.544094 -0.019423 1.627778 0.000003 32 H 18.405496 9.147531 4.508110 0.113820 1.210228 0.88784535E+01 0.87842020E+02 1.760478 1.654099 -0.966682 2.416141 0.998436 3.302671 8.744135 0.535703 1.155625 -0.740651 -0.030361 -0.015956 -0.004505 0.034593 0.010513 0.001232 0.011422 0.015319 0.008137 -0.018915 0.003265 0.015650 1.837428 2.206063 0.451440 -0.191567 1.614324 -0.054621 1.691899 -0.000003 33 H 18.488364 14.676827 7.426921 0.107867 1.143909 0.80762440E+01 0.77853754E+02 1.671695 1.557883 -0.857227 2.464349 0.999063 3.248109 8.424151 0.563825 1.126916 -0.747064 -0.002374 0.032030 -0.016751 0.036224 -0.001262 0.005649 -0.005586 -0.026519 0.029551 -0.019282 0.003770 0.015511 1.745976 1.270347 -0.090661 0.047799 2.315897 -0.066030 1.651684 -0.000001 34 H 18.328282 12.727795 6.154717 0.120865 1.172809 0.86161547E+01 0.84589662E+02 1.727761 1.634267 -0.898891 2.456303 0.998929 3.217037 8.477802 0.536708 1.162422 -0.739745 -0.011185 0.003874 -0.035317 0.037248 -0.001103 0.009893 -0.002883 -0.023573 0.029924 -0.020036 0.005561 0.014474 1.792068 1.400529 -0.037758 0.155367 1.619813 0.082479 2.355862 -0.000003 35 H 10.254572 5.352834 6.941726 0.116907 1.184487 0.85384578E+01 0.83384146E+02 1.711631 1.605138 -0.921763 2.443159 0.998782 3.220729 8.381699 0.554275 1.131558 -0.746999 -0.013653 0.020898 0.030926 0.039743 -0.012974 -0.003962 0.009085 0.009282 0.005190 -0.016339 -0.001323 0.017662 1.759174 1.553322 -0.146274 -0.058142 1.548316 0.342978 2.175885 -0.000001 36 H 11.736728 3.135757 3.237816 0.117689 1.214647 0.89934167E+01 0.89502865E+02 1.783819 1.680779 -1.000522 2.402894 0.998224 3.325504 8.907182 0.522476 1.177952 -0.735166 0.018169 -0.016871 -0.027040 0.036686 -0.016092 -0.002058 0.006177 0.013117 0.013855 -0.020340 0.003094 0.017246 1.848769 1.634848 -0.110327 -0.028961 1.638019 0.431165 2.273439 -0.000000 37 H 12.968406 3.100475 5.188147 0.116850 1.182152 0.85717402E+01 0.83885500E+02 1.715094 1.612197 -0.988951 2.410124 0.998348 3.248988 8.495486 0.550414 1.137099 -0.745243 0.033284 -0.021070 0.000595 0.039397 -0.013599 -0.003937 0.008839 0.009009 -0.001642 -0.015866 -0.002568 0.018434 1.767475 2.131454 -0.350332 0.243668 1.543684 -0.019409 1.627287 0.000003 38 H 8.988994 5.266821 5.042971 0.114386 1.207325 0.88535956E+01 0.87538169E+02 1.757989 1.652063 -0.966018 2.416953 0.998437 3.298933 8.732480 0.535875 1.156019 -0.740558 -0.030356 0.015734 0.004485 0.034485 -0.010507 -0.001192 0.011487 0.015218 0.007617 -0.018901 0.003241 0.015660 1.834661 2.202048 -0.450091 0.191060 1.612132 -0.054437 1.689803 -0.000003 39 H 18.488365 20.480510 2.124160 0.108797 1.142764 0.80674096E+01 0.77761700E+02 1.672104 1.558227 -0.861351 2.463157 0.999031 3.245466 8.422011 0.563010 1.128648 -0.746639 -0.002593 -0.031818 0.016588 0.035976 0.001212 -0.005619 -0.005529 -0.026471 0.029810 -0.019285 0.003820 0.015465 1.746433 1.270609 0.090703 -0.047819 2.316594 -0.066072 1.652095 -0.000001 40 H 8.911777 1.686557 3.396364 0.121485 1.171589 0.86051141E+01 0.84452677E+02 1.726241 1.632953 -0.894571 2.458278 0.998969 3.215744 8.472463 0.537065 1.162043 -0.739818 -0.010981 -0.003690 0.034943 0.036814 0.001151 -0.010104 -0.002762 -0.023460 0.030569 -0.020188 0.005528 0.014660 1.790424 1.399501 0.037706 -0.155107 1.618501 0.082368 2.353270 -0.000003 41 H 8.578435 8.479178 2.223492 0.116645 1.183363 0.85286644E+01 0.83253052E+02 1.709212 1.603147 -0.918953 2.443817 0.998823 3.221223 8.377399 0.555252 1.130048 -0.747352 0.013863 0.036519 0.007398 0.039757 0.008687 0.010377 0.003552 -0.003851 -0.032911 -0.016409 -0.001165 0.017574 1.756571 1.551384 0.110149 0.111796 2.322478 0.013377 1.395849 -0.000001 42 H 7.096276 4.204031 1.625594 0.118705 1.213608 0.89847732E+01 0.89401620E+02 1.783261 1.680318 -1.002213 2.402773 0.998252 3.323772 8.903824 0.522349 1.178439 -0.735038 -0.017920 -0.031091 -0.004976 0.036229 0.008372 0.013748 -0.000449 -0.002736 -0.034030 -0.020161 0.002812 0.017349 1.848167 1.634412 0.069582 0.090271 2.485412 0.071983 1.424679 -0.000000 43 H 5.864599 5.986332 0.832854 0.116976 1.181757 0.85688079E+01 0.83857575E+02 1.715580 1.612613 -0.991823 2.409170 0.998323 3.248071 8.495756 0.549937 1.138076 -0.745013 -0.033525 -0.007739 -0.019762 0.039678 0.008775 0.010863 0.004837 -0.000527 -0.029663 -0.015684 -0.002517 0.018201 1.768006 2.132147 -0.087907 0.417800 1.601117 -0.043561 1.570753 0.000003 44 H 9.844012 6.697092 2.884426 0.113820 1.210233 0.88785008E+01 0.87842611E+02 1.760483 1.654104 -0.966685 2.416138 0.998436 3.302680 8.744167 0.535702 1.155625 -0.740651 0.030360 0.010369 0.012937 0.034592 0.005233 0.009201 0.003741 -0.002827 -0.046302 -0.018915 0.003265 0.015650 1.837433 2.206069 -0.000440 0.490405 1.640901 -0.065869 1.665329 -0.000003 45 H 19.177652 9.939539 18.032441 0.107867 1.143909 0.80762451E+01 0.77853762E+02 1.671695 1.557882 -0.857226 2.464349 0.999063 3.248109 8.424149 0.563826 1.126915 -0.747064 0.002374 0.002941 -0.036026 0.036224 0.004711 -0.003365 -0.004432 -0.023795 0.037724 -0.019281 0.003770 0.015511 1.745976 1.270347 0.008678 -0.102122 1.705204 0.192468 2.262377 -0.000001 46 H 9.921226 3.785131 0.229226 0.120865 1.172811 0.86161711E+01 0.84589870E+02 1.727764 1.634269 -0.898891 2.456303 0.998929 3.217038 8.477809 0.536708 1.162423 -0.739745 0.011185 0.031013 -0.017334 0.037248 0.008680 -0.004872 -0.003147 -0.024196 0.028053 -0.020036 0.005561 0.014474 1.792070 1.400530 0.128359 -0.095334 2.303241 -0.206806 1.672440 -0.000003 47 H 17.994936 5.935174 7.327589 0.116925 1.184468 0.85383265E+01 0.83382825E+02 1.711645 1.605151 -0.921895 2.443118 0.998780 3.220673 8.381644 0.554258 1.131593 -0.746990 0.013653 -0.036626 -0.007191 0.039744 -0.008703 -0.010400 0.003725 -0.003372 -0.032773 -0.016333 -0.001323 0.017656 1.759189 1.553336 -0.110560 -0.112041 2.326783 0.013469 1.397447 -0.000001 48 H 16.512780 10.210321 7.925487 0.117694 1.214617 0.89931364E+01 0.89499461E+02 1.783798 1.680760 -1.000516 2.402905 0.998224 3.325455 8.907047 0.522475 1.177963 -0.735164 -0.018171 0.031476 0.004997 0.036687 -0.008167 -0.014017 -0.000542 -0.002753 -0.033757 -0.020339 0.003095 0.017244 1.848747 1.634830 -0.069673 -0.090309 2.486405 0.072036 1.425005 -0.000000 49 H 15.281102 8.428020 8.718227 0.116868 1.182136 0.85716343E+01 0.83884481E+02 1.715109 1.612211 -0.989100 2.410073 0.998347 3.248938 8.495448 0.550398 1.137133 -0.745235 -0.033283 0.007666 0.019635 0.039397 -0.008925 -0.010984 0.004830 -0.000462 -0.030041 -0.015860 -0.002568 0.018428 1.767492 2.131472 0.087835 -0.417606 1.600666 -0.043523 1.570336 0.000003 50 H 19.260514 7.717260 6.666655 0.114390 1.207302 0.88533868E+01 0.87535655E+02 1.757974 1.652050 -0.966023 2.416959 0.998437 3.298895 8.732379 0.535874 1.156027 -0.740556 0.030356 -0.010265 -0.012742 0.034485 -0.005191 -0.009210 0.003899 -0.002712 -0.046170 -0.018900 0.003242 0.015658 1.834645 2.202028 0.000501 -0.488957 1.638905 -0.065776 1.663003 -0.000003 51 H 19.177651 12.560532 10.620802 0.108797 1.142765 0.80674128E+01 0.77761738E+02 1.672104 1.558227 -0.861351 2.463157 0.999031 3.245466 8.422011 0.563010 1.128648 -0.746639 0.002593 -0.002873 0.035767 0.035976 -0.004702 0.003306 -0.004448 -0.023918 0.037471 -0.019285 0.003820 0.015465 1.746433 1.270610 -0.008680 0.102168 1.705629 0.192542 2.263061 -0.000001 52 H 19.337731 10.629221 9.321855 0.121485 1.171586 0.86050823E+01 0.84452278E+02 1.726238 1.632950 -0.894568 2.458280 0.998969 3.215738 8.472440 0.537066 1.162042 -0.739819 0.010981 -0.030741 0.017019 0.036814 -0.008856 0.004999 -0.003198 -0.024492 0.027473 -0.020187 0.005528 0.014660 1.790420 1.399498 -0.128139 0.095184 2.300754 -0.206423 1.671008 -0.000003 53 C 17.686082 19.299385 15.751261 -0.085765 34.385469 0.38729162E+03 0.88603873E+04 9.256049 6.587314 0.033316 1.986998 0.999679 28.555042 81.415654 0.637209 0.420155 -1.060085 0.005056 -0.007706 -0.028285 0.029748 0.004628 0.016758 0.015817 -0.008633 0.017797 -0.020381 -0.006718 0.027099 12.326629 13.407130 2.061089 -7.180835 6.362111 0.526279 17.210645 -0.000002 54 C 16.836712 17.988708 13.541332 -0.204697 38.046928 0.44717683E+03 0.10597342E+05 9.856120 7.042042 0.107887 1.993782 0.999713 30.351976 87.873914 0.621497 0.415862 -1.063563 -0.016779 -0.003952 0.031113 0.035569 0.014310 0.022970 0.023166 0.006394 0.058224 -0.025652 -0.019858 0.045510 13.265454 14.196850 1.736829 -7.851043 6.984036 1.374716 18.615477 -0.000001 55 C 15.686017 18.653751 17.016779 0.626230 24.500879 0.25101843E+03 0.52007269E+04 7.962422 5.669289 -0.077629 2.037966 0.999576 21.991524 61.504419 0.615694 0.480157 -1.015829 -0.040587 0.002226 0.053800 0.067429 -0.057354 0.058389 -0.036461 -0.054144 -0.146728 -0.088614 -0.024000 0.112614 11.153981 11.231042 0.860668 -7.091290 5.723020 0.649447 16.507882 0.000001 56 C 18.058974 18.633176 13.479059 0.210198 35.683095 0.35255831E+03 0.78651882E+04 9.664887 6.375791 0.015361 2.026467 0.999599 25.173672 70.486139 0.634979 0.432383 -1.054292 0.028581 0.000654 -0.043788 0.052294 0.001749 -0.035643 -0.005646 -0.012274 0.032247 -0.037820 0.000018 0.037802 14.240919 13.682993 1.832458 -8.763216 7.626599 1.819146 21.413165 -0.000000 57 C 16.507136 18.659185 15.795196 -0.031395 38.653618 0.39343581E+03 0.89627601E+04 9.973164 6.559803 -0.019719 2.007559 0.999533 26.548331 73.540156 0.655540 0.410146 -1.075262 0.020670 -0.000495 -0.039373 0.044471 0.000290 -0.001264 0.002210 -0.005021 -0.009030 -0.004176 -0.000478 0.004654 15.044416 15.629656 1.672116 -10.365649 6.754678 0.946534 22.748912 -0.000000 58 C 16.083393 17.985835 14.707710 -0.088753 34.447937 0.39662208E+03 0.91312849E+04 9.286574 6.673984 -0.007568 1.971163 0.999663 28.818151 82.522061 0.631723 0.421138 -1.059086 0.024054 0.009746 -0.009680 0.027700 0.015441 0.007169 -0.000890 0.017688 -0.059257 -0.021795 -0.006571 0.028367 12.317050 11.792528 1.084403 -6.780297 6.377851 1.744348 18.780771 0.000000 59 C 18.435635 19.251561 14.592524 -0.196416 37.320778 0.41784254E+03 0.97483698E+04 9.739671 6.817817 0.083389 1.992812 0.999718 29.838055 86.079727 0.629329 0.417166 -1.061341 -0.026427 0.004717 0.034212 0.043487 0.022658 0.002779 -0.003378 0.038202 -0.078648 -0.027821 -0.014940 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7.355613 0.458986 3.188946 6.227991 1.782320 14.484383 -0.000000 141 O 32.443434 20.605210 18.759278 -0.602029 33.960102 0.51181308E+03 0.12123726E+05 8.285995 6.887572 0.520920 2.199948 0.998894 27.966953 72.395513 0.743925 0.347578 -1.151034 -0.024978 0.010054 -0.031795 0.041664 0.018140 0.003825 0.005183 0.139328 0.131092 -0.093993 0.041549 0.052444 10.326763 13.166656 -4.586304 3.832143 9.464398 -2.604195 8.349234 0.000001 142 O 31.036419 19.133665 17.829576 -0.574547 30.738670 0.45713201E+03 0.10537153E+05 7.724276 6.492843 0.512094 2.208462 0.998992 27.257986 69.827233 0.768360 0.345827 -1.151363 0.006830 0.030571 -0.000426 0.031328 0.015820 -0.055458 0.012989 -0.094643 0.001983 -0.087076 0.036645 0.050431 9.357058 7.356552 -3.116273 0.820657 14.511071 -1.723543 6.203552 -0.000000 143 O 23.026932 22.637846 9.893965 -0.602256 33.964006 0.51187718E+03 0.12125603E+05 8.286215 6.887750 0.524336 2.200889 0.998891 27.970086 72.404276 0.743958 0.347552 -1.151058 -0.025323 -0.009880 0.031674 0.041739 -0.018190 -0.003604 0.004922 0.139489 0.129114 -0.093740 0.041281 0.052459 10.326979 13.166994 4.586417 -3.832223 9.464478 -2.604250 8.349466 0.000001 144 O 21.619919 24.109391 10.823667 -0.574537 30.736783 0.45709001E+03 0.10535921E+05 7.723741 6.492497 0.511508 2.208262 0.998984 27.256354 69.821690 0.768391 0.345822 -1.151369 0.006830 -0.031067 0.000580 0.031814 -0.015590 0.055952 0.012958 -0.095285 0.001208 -0.087656 0.036844 0.050812 9.356200 7.355764 3.115729 -0.820424 14.509801 -1.723186 6.203037 -0.000000 145 O 23.026926 10.893032 2.111744 -0.602029 33.960117 0.51181314E+03 0.12123729E+05 8.285999 6.887573 0.520920 2.199948 0.998894 27.966953 72.395518 0.743925 0.347578 -1.151034 -0.024978 -0.025360 0.021653 0.041664 0.010594 0.015214 -0.044928 0.020942 -0.224067 -0.093993 0.041549 0.052444 10.326772 13.166670 1.741250 -5.717315 6.649025 -1.412483 11.164619 0.000001 146 O 21.619911 9.463256 1.119005 -0.574547 30.738671 0.45713208E+03 0.10537155E+05 7.724276 6.492844 0.512094 2.208462 0.998992 27.257987 69.827235 0.768360 0.345827 -1.151363 0.006830 0.011525 0.028319 0.031328 -0.044905 0.036186 0.025673 -0.064678 0.091877 -0.087076 0.036645 0.050431 9.357060 7.356553 -0.458996 -3.189665 6.228460 1.782386 14.486166 -0.000000 147 O 13.610424 3.521320 7.439337 -0.602270 33.963286 0.51186631E+03 0.12125270E+05 8.286069 6.887652 0.524368 2.200908 0.998891 27.969822 72.403147 0.743968 0.347550 -1.151061 -0.025299 0.025308 -0.021432 0.041711 -0.010411 -0.015335 -0.044789 0.022074 -0.223172 -0.093741 0.041276 0.052465 10.326749 13.166696 -1.741228 5.717244 6.649088 -1.412533 11.164464 0.000001 148 O 12.203411 4.951096 8.432076 -0.574553 30.736139 0.45708042E+03 0.10535634E+05 7.723605 6.492404 0.511534 2.208278 0.998984 27.256117 69.820652 0.768402 0.345820 -1.151373 0.006835 -0.011568 -0.028809 0.031788 0.045452 -0.036160 0.025907 -0.064693 0.093005 -0.087658 0.036840 0.050818 9.355995 7.355613 0.458986 3.188946 6.227991 1.782320 14.484382 -0.000000 149 O 5.222582 8.223494 0.342884 -0.602029 33.960104 0.51181311E+03 0.12123728E+05 8.285996 6.887573 0.520919 2.199948 0.998894 27.966954 72.395516 0.743925 0.347578 -1.151034 0.024978 -0.010054 0.031795 0.041664 0.018140 0.003825 0.005183 0.139328 0.131092 -0.093993 0.041549 0.052444 10.326763 13.166657 -4.586305 3.832143 9.464399 -2.604195 8.349234 0.000000 150 O 6.629597 9.695039 1.272586 -0.574547 30.738667 0.45713196E+03 0.10537152E+05 7.724275 6.492843 0.512094 2.208462 0.998992 27.257986 69.827230 0.768360 0.345827 -1.151363 -0.006829 -0.030571 0.000426 0.031328 0.015820 -0.055458 0.012989 -0.094643 0.001983 -0.087076 0.036645 0.050431 9.357057 7.356551 -3.116272 0.820657 14.511069 -1.723543 6.203552 -0.000000 151 O 14.639084 6.190858 9.208197 -0.602256 33.964006 0.51187719E+03 0.12125604E+05 8.286215 6.887750 0.524336 2.200889 0.998891 27.970087 72.404278 0.743958 0.347552 -1.151058 0.025323 0.009880 -0.031674 0.041739 -0.018190 -0.003604 0.004922 0.139489 0.129114 -0.093740 0.041281 0.052459 10.326979 13.166994 4.586417 -3.832223 9.464478 -2.604250 8.349466 0.000001 152 O 16.046097 4.719313 8.278495 -0.574537 30.736789 0.45709012E+03 0.10535924E+05 7.723743 6.492498 0.511508 2.208262 0.998984 27.256355 69.821697 0.768391 0.345822 -1.151369 -0.006830 0.031067 -0.000580 0.031814 -0.015590 0.055952 0.012958 -0.095285 0.001207 -0.087656 0.036844 0.050812 9.356203 7.355765 3.115730 -0.820424 14.509804 -1.723187 6.203038 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000101 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= 1584164 The rms potential error without charges in kcal/mol is= 2.46849 The rms potential error with partial charges in kcal/mol is= 0.63480 The RRMSE value at monopole order= 0.25716 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.63932 The RRMSE value at monopole order with cloud penetration is= 0.25899 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.25469 The RRMSE value at dipole order= 0.10318 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.24835 The RRMSE value at dipole order with cloud penetration= 0.10061 ****************************************************** 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.