188 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.556800 0.000000 0.000000 }, { 0.000000 15.078000 0.000000 }, { 0.000000 0.000000 20.543000 }] Zn 5.581935 7.333638 16.684408 0.752169 Zn 4.253265 7.744362 6.412908 0.752169 Zn 0.974865 14.872638 14.130092 0.752169 Zn 2.303535 0.205362 3.858592 0.752169 H 1.322507 6.079450 14.862860 0.111074 H 5.766050 4.242949 17.617677 0.115457 H 0.864186 2.603971 16.798011 0.125245 H 2.433228 4.019795 13.802842 0.117225 H 2.150630 2.622064 14.421186 0.120432 H 3.991780 4.526416 15.468879 0.126127 H 3.637057 3.210106 16.216644 0.130733 H 5.271667 1.325356 15.809893 0.121847 H 5.046113 4.012256 12.677085 0.139650 H 0.327184 2.407957 12.327854 0.123476 H 0.271452 6.990161 2.956138 0.115253 H 6.077498 8.176799 2.193992 0.123688 H 5.433620 5.425064 1.928988 0.085536 H 4.637625 6.601148 1.193548 0.097765 H 0.123268 7.178636 0.041086 0.090503 H 6.083399 5.756780 20.167063 0.098052 H 1.730340 6.136746 1.401033 0.090118 H 1.105476 4.701320 1.068236 0.091214 H 1.765746 4.950107 19.324800 0.086887 H 3.030553 4.977248 20.304701 0.093814 H 1.825413 7.251010 19.076230 0.128210 H 2.935479 7.392743 20.216366 0.121670 H 1.955893 8.998550 4.591360 0.111075 H 4.069150 10.835051 7.346177 0.115457 H 2.414214 12.474029 6.526511 0.125245 H 0.845172 11.058205 3.531342 0.117226 H 1.127770 12.455936 4.149686 0.120432 H 5.843420 10.551584 5.197379 0.126127 H 6.198143 11.867894 5.945144 0.130733 H 4.563533 13.752644 5.538393 0.121847 H 4.789087 11.065744 2.405585 0.139650 H 2.951216 12.670043 2.056354 0.123476 H 3.006948 8.087839 13.227638 0.115253 H 3.757702 6.901201 12.465492 0.123689 H 4.401580 9.652936 12.200488 0.085536 H 5.197575 8.476852 11.465048 0.097765 H 3.155132 7.899364 10.312586 0.090503 H 3.751801 9.321220 9.895563 0.098052 H 1.548060 8.941254 11.672533 0.090118 H 2.172924 10.376680 11.339736 0.091214 H 1.512654 10.127893 9.053300 0.086887 H 0.247847 10.100752 10.033201 0.093814 H 1.452987 7.826990 8.804730 0.128210 H 0.342921 7.685257 9.944866 0.121670 H 5.234293 13.618450 15.951639 0.111074 H 0.790750 11.781949 13.196823 0.115457 H 5.692614 10.142971 14.016489 0.125245 H 4.123572 11.558795 17.011658 0.117225 H 4.406170 10.161064 16.393314 0.120432 H 2.565020 12.065416 15.345621 0.126127 H 2.919743 10.749106 14.597856 0.130733 H 1.285133 8.864356 15.004607 0.121847 H 1.510687 11.551256 18.137415 0.139648 H 6.229616 9.946957 18.486646 0.123475 H 6.285348 14.529161 7.315362 0.115253 H 0.479302 0.637799 8.077508 0.123687 H 1.123180 12.964064 8.342512 0.085536 H 1.919175 14.140148 9.077952 0.097765 H 6.433532 14.717636 10.230414 0.090503 H 0.473401 13.295780 10.647437 0.098052 H 4.826460 13.675746 8.870467 0.090118 H 5.451324 12.240320 9.203264 0.091215 H 4.791054 12.489107 11.489700 0.086888 H 3.526247 12.516248 10.509799 0.093814 H 4.731387 14.790010 11.738270 0.128210 H 3.621321 14.931743 10.598134 0.121670 H 4.600907 1.459550 5.680140 0.111074 H 2.487650 3.296051 2.925323 0.115457 H 4.142586 4.935029 3.744989 0.125245 H 5.711628 3.519205 6.740158 0.117226 H 5.429030 4.916936 6.121814 0.120432 H 0.713380 3.012584 5.074121 0.126127 H 0.358657 4.328894 4.326356 0.130733 H 1.993267 6.213644 4.733107 0.121847 H 1.767713 3.526744 7.865915 0.139649 H 3.605584 5.131043 8.215146 0.123475 H 3.549852 0.548839 17.586862 0.115253 H 2.799098 14.440201 18.349008 0.123689 H 2.155220 2.113936 18.614012 0.085536 H 1.359225 0.937852 19.349452 0.097765 H 3.401668 0.360364 20.501914 0.090503 H 2.804999 1.782220 0.375937 0.098052 H 5.008740 1.402254 19.141967 0.090118 H 4.383876 2.837680 19.474764 0.091215 H 5.044146 2.588893 1.218200 0.086888 H 6.308953 2.561752 0.238299 0.093814 H 5.103813 0.287990 1.466770 0.128210 H 6.213879 0.146257 0.326634 0.121670 C 0.995978 5.426572 15.487368 0.082188 C 6.461726 4.448010 17.003030 -0.046713 C 0.780915 3.562931 16.526022 -0.102400 C 2.374217 3.532775 14.626616 -0.122901 C 3.719673 3.614197 15.349730 -0.114174 C 5.372642 1.755079 14.957358 0.102298 C 5.213967 3.170903 13.188401 -0.144297 C 6.227649 2.326535 13.009060 -0.005935 C 4.979890 7.420035 3.770051 0.634073 C 5.950952 7.284182 2.602387 -0.335769 C 5.526071 6.328237 1.534151 -0.150445 C 6.506968 6.258878 0.364227 -0.171770 C 1.277920 5.604493 0.699078 -0.183138 C 2.218165 5.473314 20.032096 -0.155170 C 2.622720 6.819779 19.472710 -0.339873 C 3.707870 6.750421 18.426455 0.663271 C 2.282422 9.651428 5.215868 0.082188 C 3.373474 10.629990 6.731530 -0.046713 C 2.497485 11.515069 6.254522 -0.102400 C 0.904183 11.545225 4.355116 -0.122901 C 6.115527 11.463803 5.078230 -0.114174 C 4.462558 13.322921 4.685858 0.102298 C 4.621233 11.907097 2.916901 -0.144297 C 3.607551 12.751465 2.737560 -0.005935 C 4.855310 7.657965 14.041551 0.634074 C 3.884248 7.793818 12.873887 -0.335769 C 4.309129 8.749763 11.805651 -0.150445 C 3.328232 8.819122 10.635727 -0.171770 C 2.000480 9.473507 10.970578 -0.183138 C 1.060235 9.604686 9.760596 -0.155170 C 0.655680 8.258221 9.201210 -0.339873 C 6.127330 8.327579 8.154955 0.663271 C 5.560822 12.965572 15.327132 0.082188 C 0.095074 11.987010 13.811470 -0.046713 C 5.775885 11.101931 14.288478 -0.102400 C 4.182583 11.071775 16.187884 -0.122901 C 2.837127 11.153197 15.464770 -0.114174 C 1.184158 9.294079 15.857142 0.102298 C 1.342833 10.709903 17.626099 -0.144296 C 0.329151 9.865535 17.805440 -0.005935 C 1.576910 14.959035 6.501449 0.634074 C 0.605848 14.823182 7.669113 -0.335769 C 1.030729 13.867237 8.737349 -0.150445 C 0.049832 13.797878 9.907273 -0.171770 C 5.278880 13.143493 9.572422 -0.183138 C 4.338635 13.012314 10.782404 -0.155170 C 3.934080 14.358779 11.341790 -0.339873 C 2.848930 14.289421 12.388045 0.663271 C 4.274378 2.112428 5.055632 0.082188 C 3.183326 3.090990 3.539970 -0.046713 C 4.059315 3.976069 4.016978 -0.102400 C 5.652617 4.006225 5.916384 -0.122901 C 0.441273 3.924803 5.193270 -0.114174 C 2.094242 5.783921 5.585642 0.102298 C 1.935567 4.368097 7.354599 -0.144297 C 2.949249 5.212465 7.533940 -0.005935 C 1.701490 0.118965 16.772949 0.634074 C 2.672552 0.254818 17.940613 -0.335769 C 2.247671 1.210763 19.008849 -0.150445 C 3.228568 1.280122 20.178773 -0.171770 C 4.556320 1.934507 19.843922 -0.183138 C 5.496565 2.065686 0.510904 -0.155170 C 5.901120 0.719221 1.070290 -0.339873 C 0.429470 0.788579 2.116545 0.663271 N 0.144250 5.682295 16.490277 -0.255337 N 1.336276 4.125341 15.481205 0.080255 N 4.739255 2.864820 14.562933 0.048545 N 6.196176 1.324301 13.940480 -0.293461 N 3.134150 9.395705 6.218777 -0.255337 N 1.942124 10.952659 5.209705 0.080255 N 5.095945 12.213180 4.291433 0.048545 N 3.639024 13.753699 3.668980 -0.293461 N 6.412550 13.221295 14.324223 -0.255337 N 5.220524 11.664341 15.333295 0.080255 N 1.817545 10.403820 16.251567 0.048545 N 0.360624 8.863301 16.874020 -0.293461 N 3.422650 1.856705 4.052723 -0.255337 N 4.614676 3.413659 5.061795 0.080255 N 1.460855 4.674180 5.980067 0.048545 N 2.917776 6.214699 6.602520 -0.293461 O 5.505089 7.466776 4.919021 -0.587220 O 3.760980 7.444310 3.586808 -0.614601 O 4.440921 7.785224 18.277313 -0.608390 O 3.872446 5.760550 17.737237 -0.585184 O 4.330111 7.611224 15.190521 -0.587220 O 6.074220 7.633690 13.858308 -0.614601 O 5.394279 7.292776 8.005813 -0.608390 O 5.962754 9.317450 7.465737 -0.585184 O 1.051711 15.005776 5.352479 -0.587220 O 2.795820 14.983310 6.684692 -0.614601 O 2.115879 0.246224 12.537187 -0.608390 O 2.684354 13.299550 13.077263 -0.585184 O 2.226689 0.072224 15.623979 -0.587220 O 0.482580 0.094690 16.956192 -0.614601 O 1.162521 14.831776 2.265687 -0.608390 O 0.594046 1.778450 2.805763 -0.585184 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 5.581935 7.333638 16.684408 0.752169 96.520353 0.21752735E+04 0.71940541E+05 17.280937 15.303536 0.357733 1.948687 0.997764 49.368876 137.799904 0.458717 0.403739 -1.140228 -0.083173 -0.000667 0.009109 0.083673 -0.006231 -0.004033 -0.016626 0.052382 0.177332 -0.058922 -0.002697 0.061619 19.252847 19.168098 0.260564 -0.315959 22.140659 -2.625739 16.449785 0.000007 2 Zn 4.253265 7.744362 6.412908 0.752169 96.520345 0.21752733E+04 0.71940532E+05 17.280936 15.303535 0.357733 1.948687 0.997764 49.368873 137.799895 0.458717 0.403739 -1.140228 0.083173 0.000667 0.009109 0.083673 -0.006231 0.004033 0.016626 0.052382 0.177332 -0.058922 -0.002697 0.061619 19.252846 19.168097 0.260564 0.315959 22.140657 2.625739 16.449784 0.000007 3 Zn 0.974865 14.872638 14.130092 0.752169 96.520349 0.21752734E+04 0.71940537E+05 17.280937 15.303536 0.357733 1.948687 0.997764 49.368874 137.799898 0.458717 0.403739 -1.140228 0.083173 -0.000667 -0.009109 0.083673 0.006231 -0.004033 0.016626 0.052382 0.177332 -0.058922 -0.002697 0.061619 19.252846 19.168097 -0.260564 -0.315959 22.140658 2.625739 16.449784 0.000007 4 Zn 2.303535 0.205362 3.858592 0.752169 96.520355 0.21752735E+04 0.71940542E+05 17.280937 15.303536 0.357733 1.948687 0.997764 49.368876 137.799904 0.458717 0.403739 -1.140228 -0.083173 0.000667 -0.009109 0.083673 0.006231 0.004033 -0.016626 0.052382 0.177332 -0.058922 -0.002697 0.061619 19.252847 19.168098 -0.260564 0.315959 22.140659 -2.625739 16.449784 0.000007 5 H 1.322507 6.079450 14.862860 0.111074 1.164572 0.85306640E+01 0.85744939E+02 1.875288 1.743085 -1.171730 2.319374 0.995481 3.747355 10.878997 0.456241 1.335629 -0.696140 0.017010 0.042909 -0.033860 0.057245 -0.000867 -0.019106 -0.005969 -0.024503 0.013706 -0.026759 0.007890 0.018869 1.928491 1.650663 0.185340 -0.193488 2.296831 -0.572412 1.837979 -0.000001 6 H 5.766050 4.242949 17.617677 0.115457 1.002147 0.71152048E+01 0.68707733E+02 1.725360 1.614360 -1.174168 2.319341 0.995955 3.710494 10.741795 0.461788 1.373551 -0.687647 -0.035233 -0.013319 0.023865 0.044590 0.002434 -0.011527 -0.008940 -0.013325 -0.017427 -0.017362 0.000785 0.016577 1.768698 2.000598 0.099457 -0.474672 1.437867 -0.091745 1.867628 0.000002 7 H 0.864186 2.603971 16.798011 0.125245 1.070942 0.78040249E+01 0.77512734E+02 1.832415 1.709294 -1.332477 2.234522 0.993030 4.000385 11.941594 0.439244 1.403932 -0.680436 -0.000168 -0.041907 0.018979 0.046005 -0.007436 -0.019478 -0.009192 -0.009405 -0.011533 -0.026932 0.010570 0.016362 1.884032 1.518709 -0.171659 0.102817 2.556008 -0.306959 1.577378 0.000001 8 H 2.433228 4.019795 13.802842 0.117225 1.056422 0.83400364E+01 0.82229242E+02 1.690863 1.671464 -0.696203 2.551832 0.999602 3.341986 9.191119 0.494527 1.256196 -0.716585 0.006882 0.016474 -0.028406 0.033551 -0.003016 -0.000634 -0.007139 -0.004029 0.016829 -0.008038 -0.002279 0.010317 1.678770 1.527371 0.007891 -0.059291 1.630187 -0.286331 1.878753 -0.000001 9 H 2.150630 2.622064 14.421186 0.120432 0.965158 0.72574875E+01 0.70792073E+02 1.720654 1.654710 -1.295109 2.265685 0.993034 3.838263 11.356786 0.443833 1.414779 -0.679085 -0.003317 -0.034555 -0.007622 0.035541 0.002317 -0.001403 0.005461 -0.007873 -0.003737 -0.006435 -0.001553 0.007988 1.754488 1.597992 0.222517 0.068339 2.241369 0.256214 1.424103 -0.000001 10 H 3.991780 4.526416 15.468879 0.126127 0.904282 0.67371958E+01 0.64476513E+02 1.649052 1.596930 -1.213419 2.314087 0.993886 3.688369 10.793604 0.450879 1.419463 -0.678836 0.007254 0.035913 0.007060 0.037312 0.004612 -0.002078 -0.001983 -0.006602 -0.013066 -0.005381 -0.003047 0.008428 1.673408 1.540003 0.213726 0.056430 2.115870 0.149695 1.364351 0.000001 11 H 3.637057 3.210106 16.216644 0.130733 0.825589 0.62227249E+01 0.57953116E+02 1.515659 1.507640 -0.827228 2.504794 0.998414 3.391932 9.558911 0.480136 1.369765 -0.689979 -0.006969 -0.012094 0.033501 0.036292 -0.003328 -0.001581 -0.008538 -0.001042 0.017077 -0.009823 -0.001307 0.011130 1.511407 1.411660 0.014047 -0.064425 1.395053 -0.189965 1.727509 -0.000001 12 H 5.271667 1.325356 15.809893 0.121847 0.984991 0.73263476E+01 0.71606527E+02 1.734119 1.660329 -1.340744 2.248674 0.993573 3.826858 11.320837 0.444129 1.411016 -0.679786 -0.002338 -0.026350 0.049827 0.056414 -0.006373 -0.009493 -0.003189 -0.017612 0.042172 -0.020778 0.003841 0.016937 1.736210 1.523846 0.003772 -0.033976 1.681666 -0.331833 2.003117 -0.000000 13 H 5.046113 4.012256 12.677085 0.139650 1.201725 0.88359861E+01 0.87677621E+02 1.774845 1.669820 -0.910227 2.444451 0.998882 3.318125 8.917095 0.521623 1.183356 -0.733246 0.002245 0.039341 -0.031827 0.050653 -0.012897 -0.019442 -0.015666 -0.013636 0.025451 -0.033498 0.009776 0.023722 1.806605 1.490537 -0.234202 0.109723 2.217318 -0.447666 1.711960 0.000005 14 H 0.327184 2.407957 12.327854 0.123476 1.201664 0.88232417E+01 0.88113942E+02 1.827699 1.712145 -0.881933 2.470671 0.998797 3.366442 9.278862 0.492272 1.245903 -0.718982 0.036086 0.009150 -0.031774 0.048944 -0.002573 -0.013568 -0.018096 -0.001904 0.006720 -0.023391 0.001089 0.022302 1.854081 1.986569 -0.022224 -0.501680 1.519697 0.049070 2.055976 0.000003 15 H 0.271452 6.990161 2.956138 0.115253 1.030719 0.80268386E+01 0.79594223E+02 1.741360 1.695836 -1.098023 2.343156 0.995703 3.782402 10.965850 0.459743 1.343551 -0.693959 0.018814 -0.014998 0.005872 0.024766 -0.003737 0.006392 0.000011 0.003262 -0.001240 -0.006953 -0.001146 0.008098 1.756297 2.069004 -0.233657 0.189440 1.516114 0.010773 1.683774 -0.000001 16 H 6.077498 8.176799 2.193992 0.123688 1.073108 0.84420933E+01 0.83144627E+02 1.673356 1.650698 -0.698749 2.528746 0.999799 3.378261 9.161298 0.513814 1.210365 -0.726269 -0.001987 0.013271 -0.018194 0.022607 -0.000860 0.002608 -0.001814 -0.007636 0.005333 -0.005631 0.000816 0.004815 1.668769 1.379623 0.054610 -0.067110 2.054807 -0.129905 1.571877 0.000001 17 H 5.433620 5.425064 1.928988 0.085536 1.023753 0.80695359E+01 0.79843259E+02 1.706276 1.678113 -0.928714 2.410080 0.996483 3.832757 10.973277 0.473033 1.308655 -0.700994 0.005465 -0.022024 0.008473 0.024222 0.001245 0.000885 0.002151 -0.008365 0.008845 -0.005877 0.000686 0.005190 1.713021 1.478032 0.096692 -0.120919 2.011285 -0.281792 1.649747 0.000001 18 H 4.637625 6.601148 1.193548 0.097765 1.051573 0.80514818E+01 0.79678092E+02 1.747821 1.684056 -0.963845 2.405696 0.995651 3.770119 10.820591 0.468570 1.320896 -0.698855 -0.024572 0.014344 -0.013394 0.031447 -0.000385 0.009794 0.000797 0.004939 -0.003254 -0.009145 -0.001828 0.010973 1.773203 2.223305 -0.177421 0.321025 1.407900 -0.035825 1.688404 0.000001 19 H 0.123268 7.178636 0.041086 0.090503 1.161799 0.96066691E+01 0.98481562E+02 1.807416 1.794309 -0.883904 2.432005 0.997346 3.758886 10.666488 0.475413 1.256762 -0.713914 0.008598 0.022540 -0.001723 0.024186 -0.001248 -0.004707 -0.001443 -0.004286 -0.018409 -0.008735 0.003183 0.005552 1.804452 1.643242 0.096026 -0.169182 2.012515 -0.273111 1.757598 -0.000001 20 H 6.083399 5.756780 20.167063 0.098052 0.966612 0.73663471E+01 0.71008125E+02 1.626304 1.592582 -0.744754 2.505594 0.997916 3.596033 10.052991 0.492116 1.291167 -0.705683 -0.010675 -0.019775 -0.017886 0.028722 0.002341 0.002250 0.006320 0.007544 0.001216 -0.008505 0.001000 0.007506 1.641052 1.585024 0.127520 0.226636 1.465463 0.284085 1.872668 0.000002 21 H 1.730340 6.136746 1.401033 0.090118 1.079234 0.85589993E+01 0.85643228E+02 1.745704 1.712192 -0.921063 2.414147 0.997190 3.785398 10.775408 0.476566 1.284439 -0.706733 0.011318 0.020349 0.011855 0.026129 -0.002197 0.001107 0.003619 0.003591 -0.001674 -0.005447 0.002128 0.003319 1.757235 1.737219 0.124189 0.173520 1.557665 0.289990 1.976820 -0.000000 22 H 1.105476 4.701320 1.068236 0.091214 1.010966 0.78040279E+01 0.76236596E+02 1.664421 1.629396 -0.803829 2.467241 0.998095 3.690333 10.348341 0.491468 1.275751 -0.708585 -0.007861 -0.024757 0.002302 0.026076 -0.002091 -0.002178 -0.001697 -0.003594 -0.014192 -0.006045 0.000875 0.005169 1.671979 1.480048 0.105591 -0.089743 2.000996 -0.283073 1.534894 0.000003 23 H 1.765746 4.950107 19.324800 0.086887 1.070298 0.86114629E+01 0.86924757E+02 1.776229 1.748645 -1.197282 2.284980 0.994055 4.017013 11.758654 0.455703 1.331551 -0.695363 -0.016750 -0.005645 -0.019102 0.026025 0.005790 0.002620 -0.003732 -0.007745 0.000320 -0.008911 0.001331 0.007580 1.780072 1.689742 0.192999 0.235278 1.684208 0.310254 1.966265 0.000001 24 H 3.030553 4.977248 20.304701 0.093814 0.983530 0.74643344E+01 0.72172124E+02 1.645146 1.602371 -0.761856 2.497145 0.997960 3.609713 10.098086 0.491090 1.289931 -0.706035 0.026153 -0.009865 0.011799 0.030340 -0.005125 0.004253 -0.008961 0.005932 -0.022977 -0.013361 0.000082 0.013279 1.663744 1.974907 -0.315828 0.156613 1.567124 -0.110484 1.449202 0.000003 25 H 1.825413 7.251010 19.076230 0.128210 1.011069 0.78779827E+01 0.78009476E+02 1.742292 1.698184 -1.122571 2.338656 0.994512 3.788505 11.094396 0.450596 1.372733 -0.687976 -0.023816 0.000218 -0.010062 0.025856 -0.000699 0.004675 -0.006036 0.007360 -0.004144 -0.008820 0.000486 0.008335 1.759054 2.036914 -0.268183 0.226870 1.568202 -0.249319 1.672046 -0.000001 26 H 2.935479 7.392743 20.216366 0.121670 1.279847 0.10665937E+02 0.11234025E+03 1.947277 1.907023 -1.048751 2.366736 0.997033 3.740942 10.792438 0.454805 1.278628 -0.710192 0.008847 0.005606 0.020139 0.022700 0.006310 0.001193 0.005863 -0.000985 0.009454 -0.008861 -0.000512 0.009373 1.949159 1.820021 0.173837 0.200162 1.775342 0.270657 2.252114 0.000001 27 H 1.955893 8.998550 4.591360 0.111075 1.164571 0.85306607E+01 0.85744893E+02 1.875287 1.743084 -1.171729 2.319375 0.995481 3.747354 10.878991 0.456242 1.335628 -0.696141 -0.017010 -0.042909 -0.033859 0.057245 -0.000867 0.019106 0.005969 -0.024503 0.013706 -0.026759 0.007890 0.018869 1.928490 1.650662 0.185340 0.193488 2.296829 0.572412 1.837977 -0.000001 28 H 4.069150 10.835051 7.346177 0.115457 1.002146 0.71152007E+01 0.68707686E+02 1.725359 1.614360 -1.174168 2.319341 0.995955 3.710493 10.741793 0.461788 1.373552 -0.687647 0.035233 0.013319 0.023865 0.044590 0.002434 0.011527 0.008940 -0.013325 -0.017427 -0.017362 0.000785 0.016577 1.768697 2.000598 0.099457 0.474672 1.437867 0.091745 1.867628 0.000002 29 H 2.414214 12.474029 6.526511 0.125245 1.070942 0.78040202E+01 0.77512679E+02 1.832415 1.709294 -1.332477 2.234522 0.993030 4.000384 11.941592 0.439244 1.403933 -0.680435 0.000168 0.041907 0.018979 0.046005 -0.007436 0.019478 0.009192 -0.009405 -0.011533 -0.026932 0.010570 0.016362 1.884031 1.518709 -0.171659 -0.102817 2.556007 0.306959 1.577378 0.000001 30 H 0.845172 11.058205 3.531342 0.117226 1.056421 0.83400282E+01 0.82229136E+02 1.690861 1.671462 -0.696202 2.551833 0.999602 3.341985 9.191113 0.494528 1.256195 -0.716585 -0.006882 -0.016474 -0.028406 0.033551 -0.003016 0.000634 0.007139 -0.004029 0.016829 -0.008038 -0.002279 0.010317 1.678769 1.527370 0.007891 0.059291 1.630186 0.286331 1.878751 -0.000001 31 H 1.127770 12.455936 4.149686 0.120432 0.965158 0.72574861E+01 0.70792057E+02 1.720654 1.654710 -1.295110 2.265685 0.993034 3.838263 11.356786 0.443833 1.414779 -0.679085 0.003317 0.034555 -0.007622 0.035541 0.002317 0.001403 -0.005461 -0.007872 -0.003737 -0.006435 -0.001553 0.007988 1.754488 1.597992 0.222517 -0.068339 2.241369 -0.256214 1.424103 -0.000001 32 H 5.843420 10.551584 5.197379 0.126127 0.904282 0.67371958E+01 0.64476513E+02 1.649052 1.596930 -1.213419 2.314087 0.993886 3.688369 10.793604 0.450879 1.419463 -0.678836 -0.007254 -0.035913 0.007060 0.037312 0.004612 0.002078 0.001983 -0.006602 -0.013066 -0.005381 -0.003047 0.008428 1.673408 1.540003 0.213726 -0.056430 2.115870 -0.149695 1.364351 0.000001 33 H 6.198143 11.867894 5.945144 0.130733 0.825589 0.62227264E+01 0.57953129E+02 1.515659 1.507640 -0.827227 2.504794 0.998414 3.391932 9.558909 0.480136 1.369764 -0.689979 0.006969 0.012094 0.033501 0.036292 -0.003328 0.001581 0.008538 -0.001042 0.017077 -0.009823 -0.001307 0.011130 1.511407 1.411659 0.014047 0.064425 1.395053 0.189965 1.727509 -0.000001 34 H 4.563533 13.752644 5.538393 0.121847 0.984991 0.73263476E+01 0.71606527E+02 1.734119 1.660329 -1.340744 2.248674 0.993573 3.826858 11.320837 0.444129 1.411016 -0.679786 0.002338 0.026350 0.049827 0.056414 -0.006373 0.009493 0.003189 -0.017611 0.042172 -0.020778 0.003841 0.016937 1.736210 1.523846 0.003772 0.033976 1.681666 0.331833 2.003117 -0.000000 35 H 4.789087 11.065744 2.405585 0.139650 1.201725 0.88359913E+01 0.87677692E+02 1.774846 1.669821 -0.910228 2.444451 0.998882 3.318126 8.917101 0.521623 1.183357 -0.733245 -0.002245 -0.039341 -0.031827 0.050653 -0.012897 0.019442 0.015666 -0.013636 0.025450 -0.033498 0.009776 0.023722 1.806606 1.490538 -0.234202 -0.109723 2.217320 0.447666 1.711961 0.000005 36 H 2.951216 12.670043 2.056354 0.123476 1.201665 0.88232533E+01 0.88114091E+02 1.827701 1.712147 -0.881933 2.470670 0.998797 3.366444 9.278871 0.492272 1.245904 -0.718981 -0.036086 -0.009150 -0.031774 0.048944 -0.002573 0.013568 0.018096 -0.001904 0.006720 -0.023391 0.001089 0.022302 1.854083 1.986571 -0.022224 0.501681 1.519699 -0.049070 2.055978 0.000003 37 H 3.006948 8.087839 13.227638 0.115253 1.030719 0.80268379E+01 0.79594213E+02 1.741359 1.695835 -1.098023 2.343156 0.995703 3.782402 10.965849 0.459743 1.343551 -0.693959 -0.018813 0.014998 0.005872 0.024766 -0.003737 -0.006392 -0.000011 0.003262 -0.001240 -0.006953 -0.001146 0.008098 1.756297 2.069004 -0.233657 -0.189440 1.516114 -0.010773 1.683774 -0.000001 38 H 3.757702 6.901201 12.465492 0.123689 1.073106 0.84420722E+01 0.83144367E+02 1.673354 1.650696 -0.698747 2.528747 0.999799 3.378257 9.161284 0.513814 1.210365 -0.726269 0.001987 -0.013271 -0.018194 0.022607 -0.000860 -0.002608 0.001814 -0.007636 0.005333 -0.005631 0.000816 0.004815 1.668766 1.379621 0.054610 0.067109 2.054803 0.129905 1.571875 0.000001 39 H 4.401580 9.652936 12.200488 0.085536 1.023754 0.80695432E+01 0.79843342E+02 1.706276 1.678113 -0.928714 2.410080 0.996483 3.832758 10.973277 0.473033 1.308654 -0.700994 -0.005465 0.022024 0.008473 0.024222 0.001245 -0.000885 -0.002151 -0.008365 0.008845 -0.005877 0.000686 0.005190 1.713021 1.478032 0.096692 0.120919 2.011285 0.281792 1.649747 0.000001 40 H 5.197575 8.476852 11.465048 0.097765 1.051572 0.80514771E+01 0.79678035E+02 1.747821 1.684056 -0.963844 2.405696 0.995651 3.770118 10.820588 0.468570 1.320897 -0.698855 0.024572 -0.014344 -0.013394 0.031447 -0.000385 -0.009794 -0.000797 0.004939 -0.003254 -0.009145 -0.001828 0.010973 1.773203 2.223304 -0.177421 -0.321025 1.407900 0.035825 1.688404 0.000001 41 H 3.155132 7.899364 10.312586 0.090503 1.161798 0.96066644E+01 0.98481503E+02 1.807416 1.794309 -0.883904 2.432005 0.997346 3.758885 10.666485 0.475413 1.256762 -0.713914 -0.008598 -0.022540 -0.001723 0.024186 -0.001248 0.004707 0.001443 -0.004286 -0.018409 -0.008735 0.003183 0.005552 1.804452 1.643242 0.096026 0.169182 2.012515 0.273111 1.757598 -0.000001 42 H 3.751801 9.321220 9.895563 0.098052 0.966612 0.73663486E+01 0.71008140E+02 1.626304 1.592581 -0.744753 2.505594 0.997916 3.596033 10.052989 0.492117 1.291167 -0.705683 0.010675 0.019775 -0.017886 0.028722 0.002341 -0.002250 -0.006320 0.007544 0.001216 -0.008505 0.001000 0.007506 1.641052 1.585024 0.127520 -0.226636 1.465463 -0.284085 1.872668 0.000002 43 H 1.548060 8.941254 11.672533 0.090118 1.079234 0.85590041E+01 0.85643283E+02 1.745704 1.712192 -0.921063 2.414147 0.997190 3.785399 10.775409 0.476566 1.284438 -0.706734 -0.011318 -0.020349 0.011855 0.026129 -0.002197 -0.001107 -0.003619 0.003591 -0.001674 -0.005447 0.002128 0.003319 1.757234 1.737219 0.124189 -0.173520 1.557665 -0.289990 1.976820 -0.000000 44 H 2.172924 10.376680 11.339736 0.091214 1.010967 0.78040328E+01 0.76236651E+02 1.664421 1.629396 -0.803829 2.467241 0.998095 3.690334 10.348342 0.491469 1.275750 -0.708585 0.007861 0.024757 0.002302 0.026076 -0.002091 0.002178 0.001697 -0.003594 -0.014192 -0.006045 0.000875 0.005169 1.671979 1.480048 0.105591 0.089743 2.000996 0.283073 1.534894 0.000003 45 H 1.512654 10.127893 9.053300 0.086887 1.070298 0.86114629E+01 0.86924757E+02 1.776229 1.748645 -1.197282 2.284980 0.994055 4.017013 11.758654 0.455703 1.331551 -0.695363 0.016750 0.005645 -0.019102 0.026025 0.005790 -0.002620 0.003732 -0.007745 0.000320 -0.008911 0.001331 0.007580 1.780072 1.689742 0.192999 -0.235278 1.684208 -0.310254 1.966266 0.000002 46 H 0.247847 10.100752 10.033201 0.093814 0.983530 0.74643352E+01 0.72172131E+02 1.645146 1.602371 -0.761856 2.497146 0.997960 3.609713 10.098085 0.491090 1.289930 -0.706035 -0.026153 0.009865 0.011799 0.030340 -0.005125 -0.004253 0.008961 0.005932 -0.022977 -0.013361 0.000082 0.013279 1.663744 1.974907 -0.315828 -0.156613 1.567124 0.110484 1.449202 0.000003 47 H 1.452987 7.826990 8.804730 0.128210 1.011069 0.78779827E+01 0.78009475E+02 1.742292 1.698184 -1.122571 2.338656 0.994512 3.788505 11.094396 0.450596 1.372733 -0.687976 0.023816 -0.000218 -0.010062 0.025856 -0.000699 -0.004675 0.006036 0.007361 -0.004144 -0.008820 0.000486 0.008335 1.759054 2.036914 -0.268183 -0.226870 1.568202 0.249319 1.672046 -0.000001 48 H 0.342921 7.685257 9.944866 0.121670 1.279846 0.10665932E+02 0.11234019E+03 1.947276 1.907023 -1.048751 2.366736 0.997033 3.740941 10.792434 0.454805 1.278628 -0.710192 -0.008847 -0.005606 0.020139 0.022700 0.006311 -0.001193 -0.005863 -0.000985 0.009454 -0.008861 -0.000512 0.009373 1.949158 1.820021 0.173837 -0.200162 1.775341 -0.270657 2.252113 0.000002 49 H 5.234293 13.618450 15.951639 0.111074 1.164572 0.85306632E+01 0.85744927E+02 1.875287 1.743085 -1.171730 2.319374 0.995481 3.747356 10.878999 0.456242 1.335628 -0.696141 -0.017010 0.042909 0.033860 0.057245 0.000867 -0.019106 0.005969 -0.024503 0.013706 -0.026759 0.007890 0.018869 1.928490 1.650663 -0.185340 -0.193488 2.296831 0.572412 1.837978 -0.000001 50 H 0.790750 11.781949 13.196823 0.115457 1.002146 0.71152003E+01 0.68707680E+02 1.725359 1.614360 -1.174168 2.319341 0.995955 3.710493 10.741792 0.461788 1.373552 -0.687647 0.035233 -0.013319 -0.023865 0.044590 -0.002434 -0.011527 0.008940 -0.013325 -0.017427 -0.017362 0.000785 0.016577 1.768697 2.000597 -0.099457 -0.474672 1.437867 0.091745 1.867627 0.000002 51 H 5.692614 10.142971 14.016489 0.125245 1.070942 0.78040222E+01 0.77512699E+02 1.832414 1.709294 -1.332477 2.234522 0.993030 4.000384 11.941590 0.439244 1.403932 -0.680436 0.000168 -0.041907 -0.018979 0.046005 0.007436 -0.019478 0.009192 -0.009405 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0.003356 0.129373 -0.035254 0.029701 -0.036379 0.032758 0.054919 -0.052640 -0.017152 0.069792 9.933310 8.605774 3.010119 2.008051 13.897824 -0.015888 7.296334 0.000001 170 N 4.614676 3.413659 5.061795 0.080255 26.207313 0.32694256E+03 0.70384248E+04 7.404732 5.804783 0.001990 2.094270 0.998593 22.814332 59.406506 0.736157 0.386484 -1.102628 0.042085 0.025163 -0.017851 0.052182 0.041403 0.072946 0.002500 -0.027344 -0.025997 -0.089465 0.008929 0.080535 8.456397 9.319456 3.012209 3.645610 9.070292 1.207717 6.979442 -0.000003 171 N 1.460855 4.674180 5.980067 0.048545 28.970698 0.37241437E+03 0.82409187E+04 7.888803 6.181120 0.136136 2.132754 0.998544 23.243191 60.357246 0.719478 0.384715 -1.109484 -0.030777 -0.021309 0.013815 0.039902 0.078079 0.065217 -0.009648 -0.006090 0.088028 -0.114129 0.020613 0.093516 9.163972 11.071746 4.904115 3.224186 8.962170 1.517504 7.458001 -0.000005 172 N 2.917776 6.214699 6.602520 -0.293461 38.025074 0.59599507E+03 0.14929727E+05 9.521548 7.944612 -0.098528 1.978825 0.997801 29.415060 83.003973 0.615691 0.397131 -1.093620 -0.079634 -0.111559 0.034233 0.141276 -0.015659 0.055185 -0.033936 0.030303 0.145788 -0.051682 -0.040790 0.092472 10.620921 9.748648 4.566254 1.520667 13.499995 0.212699 8.614120 -0.000006 173 O 5.505089 7.466776 4.919021 -0.587220 35.176618 0.59903293E+03 0.14769328E+05 8.390278 7.517323 0.423620 2.179281 0.996427 28.059037 74.269990 0.702246 0.353759 -1.145181 -0.037282 0.005539 -0.000120 0.037691 -0.001017 0.015919 0.004281 -0.080103 0.212789 -0.077253 0.004361 0.072892 8.858427 7.205251 -0.179860 0.153833 6.455900 2.012585 12.914131 0.000002 174 O 3.760980 7.444310 3.586808 -0.614601 32.039891 0.54397129E+03 0.13097508E+05 7.878312 7.185907 0.748491 2.274437 0.997063 28.316715 74.164220 0.714620 0.355974 -1.142944 0.019730 -0.007049 0.014470 0.025462 0.006035 -0.007788 -0.000706 0.014884 -0.288668 -0.096622 0.038557 0.058065 8.178419 11.618362 -0.592218 -0.659420 6.361966 0.713594 6.554930 0.000004 175 O 4.440921 7.785224 18.277313 -0.608390 34.448223 0.54696539E+03 0.13194652E+05 8.323582 7.161917 0.620661 2.240290 0.997679 28.122981 73.854188 0.722001 0.351666 -1.145823 -0.002344 -0.039319 -0.027518 0.048049 0.056961 -0.011728 -0.054251 0.057768 -0.026551 -0.083992 -0.001905 0.085896 9.114528 9.638390 3.725955 -2.699174 9.811888 -2.260012 7.893305 0.000002 176 O 3.872446 5.760550 17.737237 -0.585184 33.055164 0.56277030E+03 0.13629251E+05 8.029001 7.298963 0.670279 2.273334 0.994871 27.433242 71.433424 0.712431 0.354995 -1.146792 0.001054 0.024537 0.001875 0.024631 -0.057284 0.031037 0.027357 0.002224 0.045974 -0.082394 0.032309 0.050084 8.314687 7.071811 -0.490971 -1.676703 9.273814 2.716310 8.598436 0.000004 177 O 4.330111 7.611224 15.190521 -0.587220 35.176615 0.59903285E+03 0.14769326E+05 8.390277 7.517322 0.423620 2.179281 0.996427 28.059035 74.269983 0.702246 0.353759 -1.145181 0.037282 -0.005539 -0.000120 0.037691 -0.001017 -0.015919 -0.004281 -0.080103 0.212789 -0.077253 0.004361 0.072892 8.858427 7.205251 -0.179860 -0.153833 6.455900 -2.012585 12.914130 0.000002 178 O 6.074220 7.633690 13.858308 -0.614601 32.039889 0.54397125E+03 0.13097507E+05 7.878312 7.185906 0.748491 2.274437 0.997063 28.316715 74.164218 0.714620 0.355974 -1.142944 -0.019730 0.007049 0.014470 0.025462 0.006035 0.007788 0.000706 0.014884 -0.288668 -0.096622 0.038557 0.058065 8.178419 11.618361 -0.592218 0.659421 6.361965 -0.713594 6.554930 0.000004 179 O 5.394279 7.292776 8.005813 -0.608390 34.448217 0.54696527E+03 0.13194649E+05 8.323581 7.161916 0.620661 2.240290 0.997679 28.122979 73.854180 0.722001 0.351666 -1.145823 0.002344 0.039319 -0.027518 0.048049 0.056961 0.011728 0.054251 0.057768 -0.026551 -0.083992 -0.001905 0.085896 9.114526 9.638389 3.725954 2.699174 9.811886 2.260011 7.893304 0.000002 180 O 5.962754 9.317450 7.465737 -0.585184 33.055164 0.56277031E+03 0.13629252E+05 8.029001 7.298963 0.670279 2.273334 0.994871 27.433242 71.433426 0.712431 0.354995 -1.146792 -0.001054 -0.024537 0.001875 0.024631 -0.057284 -0.031037 -0.027357 0.002224 0.045974 -0.082394 0.032309 0.050084 8.314687 7.071811 -0.490971 1.676703 9.273814 -2.716310 8.598436 0.000004 181 O 1.051711 15.005776 5.352479 -0.587220 35.176616 0.59903289E+03 0.14769327E+05 8.390277 7.517322 0.423620 2.179281 0.996427 28.059036 74.269986 0.702246 0.353759 -1.145181 0.037282 0.005539 0.000120 0.037691 0.001017 0.015919 -0.004281 -0.080103 0.212789 -0.077253 0.004361 0.072892 8.858427 7.205251 0.179860 0.153833 6.455900 -2.012585 12.914130 0.000002 182 O 2.795820 14.983310 6.684692 -0.614601 32.039884 0.54397113E+03 0.13097503E+05 7.878311 7.185905 0.748492 2.274437 0.997063 28.316713 74.164209 0.714620 0.355974 -1.142944 -0.019730 -0.007049 -0.014470 0.025462 -0.006035 -0.007788 0.000706 0.014884 -0.288668 -0.096622 0.038557 0.058065 8.178417 11.618359 0.592218 -0.659420 6.361964 -0.713593 6.554929 0.000004 183 O 2.115879 0.246224 12.537187 -0.608390 34.448214 0.54696522E+03 0.13194647E+05 8.323581 7.161915 0.620661 2.240290 0.997679 28.122978 73.854177 0.722001 0.351666 -1.145823 0.002344 -0.039319 0.027518 0.048049 -0.056961 -0.011728 0.054251 0.057768 -0.026550 -0.083992 -0.001905 0.085896 9.114526 9.638388 -3.725954 -2.699174 9.811886 2.260011 7.893304 0.000002 184 O 2.684354 13.299550 13.077263 -0.585184 33.055161 0.56277024E+03 0.13629249E+05 8.029000 7.298963 0.670279 2.273334 0.994871 27.433241 71.433420 0.712431 0.354995 -1.146792 -0.001054 0.024537 -0.001875 0.024631 0.057284 0.031037 -0.027357 0.002224 0.045974 -0.082394 0.032309 0.050084 8.314686 7.071810 0.490971 -1.676703 9.273814 -2.716310 8.598435 0.000004 185 O 2.226689 0.072224 15.623979 -0.587220 35.176614 0.59903281E+03 0.14769325E+05 8.390277 7.517322 0.423620 2.179281 0.996427 28.059034 74.269979 0.702246 0.353759 -1.145181 -0.037282 -0.005539 0.000120 0.037691 0.001017 -0.015919 0.004281 -0.080103 0.212789 -0.077253 0.004361 0.072892 8.858427 7.205251 0.179860 -0.153833 6.455899 2.012585 12.914130 0.000002 186 O 0.482580 0.094690 16.956192 -0.614601 32.039891 0.54397130E+03 0.13097508E+05 7.878312 7.185906 0.748491 2.274437 0.997063 28.316716 74.164221 0.714620 0.355974 -1.142944 0.019730 0.007049 -0.014470 0.025462 -0.006035 0.007788 -0.000706 0.014884 -0.288668 -0.096622 0.038557 0.058065 8.178419 11.618361 0.592218 0.659420 6.361966 0.713594 6.554930 0.000004 187 O 1.162521 14.831776 2.265687 -0.608390 34.448214 0.54696520E+03 0.13194647E+05 8.323581 7.161915 0.620661 2.240290 0.997679 28.122977 73.854174 0.722001 0.351666 -1.145823 -0.002344 0.039319 0.027518 0.048049 -0.056961 0.011728 -0.054251 0.057768 -0.026551 -0.083992 -0.001905 0.085896 9.114526 9.638389 -3.725954 2.699174 9.811886 -2.260011 7.893304 0.000002 188 O 0.594046 1.778450 2.805763 -0.585184 33.055163 0.56277029E+03 0.13629251E+05 8.029001 7.298963 0.670280 2.273334 0.994871 27.433242 71.433424 0.712431 0.354995 -1.146792 0.001054 -0.024537 -0.001875 0.024631 0.057284 -0.031037 0.027357 0.002224 0.045974 -0.082394 0.032309 0.050084 8.314687 7.071811 0.490971 1.676703 9.273814 2.716310 8.598436 0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000204 The total net atomic charge of the unit cell is -0.000005 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= 7324 The rms potential error without charges in kcal/mol is= 3.38184 The rms potential error with partial charges in kcal/mol is= 0.57097 The RRMSE value at monopole order= 0.16883 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.57818 The RRMSE value at monopole order with cloud penetration is= 0.17097 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.36717 The RRMSE value at dipole order= 0.10857 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.37528 The RRMSE value at dipole order with cloud penetration= 0.11097 ****************************************************** 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.