308 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.730000 0.000000 0.000000 }, { 0.000000 17.797000 0.000000 }, { 0.000000 -1.612670 26.626207 }] Zn 3.339360 3.459652 0.639029 0.894086 Zn 7.548113 3.846254 25.649824 0.802798 Zn 7.204360 13.531013 12.674075 0.894086 Zn 3.683113 11.531741 14.289487 0.802798 Zn 4.390640 12.724678 25.987178 0.894086 Zn 0.181887 12.338076 0.976383 0.802798 Zn 0.525640 2.653317 13.952132 0.894086 Zn 4.046887 4.652589 12.336720 0.802798 H 2.144302 -0.838069 26.354620 0.117227 H 4.979666 7.951400 1.767980 0.111071 H 2.540851 13.517473 2.486888 0.113931 H 1.123942 9.900892 2.960834 0.125635 H 3.091227 10.089978 4.364035 0.133979 H 4.962660 13.656808 2.654633 0.133895 H 6.858829 14.557843 3.586550 0.122964 H 6.162356 12.513791 6.952103 0.117087 H 4.250727 11.625859 6.009535 0.115847 H 1.001035 11.803858 6.155979 0.124384 H 2.043812 10.747552 7.934610 0.127486 H 1.957236 14.168055 9.992815 0.129708 H 0.882766 15.205919 8.224835 0.120684 H 2.236289 12.878458 11.832686 0.101530 H 3.623051 10.014621 9.486918 0.129726 H 4.336530 9.572086 11.768783 0.125326 H 6.549629 16.480184 5.756586 0.123027 H 7.219820 0.693744 4.853958 0.120937 H 3.163116 17.050540 4.332084 0.130306 H 2.482103 14.993858 5.173472 0.123083 H 0.784595 2.839106 4.928511 0.124733 H 2.919621 0.805363 2.305830 0.109370 H 1.686686 4.401521 3.285674 0.123309 H 6.009302 16.216064 13.584691 0.117227 H 1.114666 9.039265 11.545123 0.111071 H 6.405851 3.473192 10.826216 0.113931 H 4.988942 7.089773 10.352269 0.125635 H 6.956227 6.900687 8.949068 0.133979 H 1.097660 3.333857 10.658471 0.133895 H 2.993829 2.432822 9.726553 0.122964 H 2.297356 4.476874 6.361001 0.117087 H 0.385727 5.364806 7.303569 0.115847 H 4.866035 5.186807 7.157124 0.124384 H 5.908812 6.243113 5.378494 0.127486 H 5.822236 2.822610 3.320288 0.129708 H 4.747766 1.784746 5.088268 0.120684 H 6.101289 4.112207 1.480417 0.101530 H 7.488051 6.976044 3.826186 0.129725 H 0.471530 7.418579 1.544320 0.125325 H 2.684629 0.510481 7.556518 0.123027 H 3.354820 16.296921 8.459146 0.120937 H 7.028116 -0.059875 8.981020 0.130306 H 6.347103 1.996807 8.139631 0.123083 H 4.649595 14.151559 8.384593 0.124733 H 6.784621 16.185302 11.007274 0.109369 H 5.551686 12.589144 10.027430 0.123309 H 5.585698 17.022399 0.271587 0.117227 H 2.750334 8.232930 24.858227 0.111071 H 5.189149 2.666857 24.139319 0.113931 H 6.606058 6.283438 23.665373 0.125635 H 4.638773 6.094352 22.262172 0.133979 H 2.767340 2.527522 23.971574 0.133895 H 0.871171 1.626487 23.039657 0.122964 H 1.567644 3.670539 19.674104 0.117087 H 3.479273 4.558471 20.616672 0.115847 H 6.728965 4.380472 20.470228 0.124384 H 5.686188 5.436778 18.691597 0.127486 H 5.772764 2.016275 16.633392 0.129708 H 6.847234 0.978411 18.401372 0.120684 H 5.493711 3.305872 14.793521 0.101530 H 4.106949 6.169709 17.139289 0.129726 H 3.393470 6.612244 14.857424 0.125326 H 1.180371 -0.295854 20.869621 0.123027 H 0.510180 15.490586 21.772249 0.120937 H 4.566884 -0.866210 22.294123 0.130306 H 5.247897 1.190472 21.452735 0.123083 H 6.945405 13.345224 21.697696 0.124733 H 4.810379 15.378967 24.320377 0.109369 H 6.043314 11.782809 23.340533 0.123309 H 1.720698 -0.031734 13.041516 0.117227 H 6.615334 7.145065 15.081084 0.111071 H 1.324149 12.711138 15.799991 0.113931 H 2.741058 9.094557 16.273938 0.125635 H 0.773773 9.283643 17.677139 0.133979 H 6.632340 12.850473 15.967736 0.133895 H 4.736171 13.751508 16.899654 0.122964 H 5.432644 11.707456 20.265206 0.117087 H 7.344273 10.819524 19.322638 0.115847 H 2.863965 10.997523 19.469083 0.124384 H 1.821188 9.941217 21.247713 0.127486 H 1.907764 13.361720 23.305919 0.129708 H 2.982234 14.399584 21.537939 0.120684 H 1.628711 12.072123 25.145790 0.101530 H 0.241949 9.208286 22.800021 0.129725 H 7.258470 8.765751 25.081887 0.125325 H 5.045371 15.673849 19.069689 0.123027 H 4.375180 -0.112591 18.167061 0.120937 H 0.701884 16.244205 17.645187 0.130306 H 1.382897 14.187523 18.486576 0.123083 H 3.080405 2.032771 18.241614 0.124733 H 0.945379 -0.000972 15.618933 0.109369 H 2.178314 3.595186 16.598777 0.123309 C 0.222624 -0.270952 26.308823 -0.061683 C 1.277769 -1.155641 26.470444 -0.158269 C 6.629248 -0.733920 26.456864 -0.021740 C 0.541873 1.155803 25.989042 0.606371 C 5.352252 0.082506 26.276339 0.623973 C 3.544205 6.081583 0.702399 0.605744 C 3.681799 7.537186 0.303006 -0.028246 C 1.941003 5.765615 25.086413 0.606523 C 3.001559 6.508046 25.854313 -0.054758 C 4.527461 8.331031 1.050670 -0.154346 C 2.429539 12.642063 2.777380 0.119184 C 1.659631 10.657669 3.042310 -0.028939 C 2.741058 10.754863 3.817666 -0.109332 C 4.414603 12.568883 4.247146 0.159416 C 5.199971 13.434986 3.525576 -0.135871 C 6.334735 13.972484 4.083395 -0.176332 C 6.706548 13.651634 5.384618 0.192537 C 5.918861 12.756599 6.087283 -0.191370 C 4.774821 12.221203 5.524139 -0.165284 C 0.823245 13.588484 7.014940 0.186580 C 1.180371 12.281747 6.933997 -0.166034 C 1.808820 11.644435 7.994785 -0.161583 C 2.079370 12.359986 9.138913 0.175825 C 1.752391 13.685993 9.224916 -0.163469 C 1.115439 14.307143 8.166524 -0.175400 C 2.666077 12.107871 11.538467 0.105860 C 3.431347 10.535330 10.233783 -0.114209 C 3.815528 10.291630 11.495332 0.000777 C 0.564290 15.508841 5.515353 0.191354 C 7.420027 16.577391 5.444527 -0.169079 C 0.091987 -0.011232 4.916263 -0.160840 C 1.385989 0.144925 4.483054 0.168168 C 2.279577 16.926029 4.595417 -0.151067 C 1.872979 15.693785 5.106374 -0.159552 C 1.324922 2.623199 4.203213 -0.124517 C 2.504520 1.509937 2.749688 0.105975 C 1.823507 3.481061 3.291532 -0.026101 C 4.087624 15.648947 13.630488 -0.061683 C 5.142769 16.533636 13.468867 -0.158269 C 2.764248 16.111915 13.482446 -0.021740 C 4.406873 14.222192 13.950269 0.606371 C 1.487252 15.295489 13.662972 0.623973 C 7.409205 10.909082 12.610704 0.605744 C 7.546799 9.453479 13.010097 -0.028246 C 5.806003 9.612380 14.852897 0.606523 C 6.866559 8.869949 14.084997 -0.054758 C 0.662461 8.659634 12.262433 -0.154346 C 6.294539 4.348602 10.535724 0.119184 C 5.524631 6.332996 10.270793 -0.028939 C 6.606058 6.235802 9.495438 -0.109332 C 0.549603 4.421782 9.065957 0.159416 C 1.334971 3.555679 9.787527 -0.135871 C 2.469735 3.018181 9.229708 -0.176332 C 2.841548 3.339031 7.928486 0.192537 C 2.053861 4.234066 7.225820 -0.191369 C 0.909821 4.769462 7.788964 -0.165284 C 4.688245 3.402181 6.298163 0.186580 C 5.045371 4.708918 6.379107 -0.166034 C 5.673820 5.346230 5.318319 -0.161583 C 5.944370 4.630679 4.174190 0.175825 C 5.617391 3.304672 4.088188 -0.163469 C 4.980439 2.683522 5.146580 -0.175400 C 6.531077 4.882794 1.774637 0.105860 C 7.296347 6.455335 3.079321 -0.114209 C 7.680528 6.699035 1.817771 0.000777 C 4.429290 1.481824 7.797751 0.191354 C 3.555027 0.413274 7.868577 -0.169078 C 3.956987 17.001897 8.396841 -0.160840 C 5.250989 16.845740 8.830049 0.168168 C 6.144577 0.064636 8.717686 -0.151067 C 5.737979 1.296880 8.206730 -0.159552 C 5.189922 14.367466 9.109890 -0.124517 C 6.369520 15.480728 10.563415 0.105975 C 5.688507 13.509604 10.021572 -0.026101 C 7.507376 16.455282 0.317384 -0.061684 C 6.452231 17.339971 0.155763 -0.158268 C 1.100752 16.918250 0.169343 -0.021739 C 7.188127 15.028527 0.637165 0.606371 C 2.377748 16.101824 0.349868 0.623973 C 4.185795 10.102747 25.923808 0.605744 C 4.048201 8.647144 26.323201 -0.028246 C 5.788997 10.418715 1.539794 0.606523 C 4.728441 9.676284 0.771894 -0.054755 C 3.202539 7.853299 25.575537 -0.154344 C 5.300461 3.542267 23.848827 0.119184 C 6.070369 5.526661 23.583897 -0.028939 C 4.988942 5.429467 22.808541 -0.109332 C 3.315397 3.615447 22.379061 0.159416 C 2.530029 2.749344 23.100631 -0.135871 C 1.395265 2.211846 22.542812 -0.176332 C 1.023452 2.532696 21.241589 0.192537 C 1.811139 3.427731 20.538924 -0.191370 C 2.955179 3.963127 21.102068 -0.165284 C 6.906755 2.595846 19.611267 0.186580 C 6.549629 3.902583 19.692210 -0.166034 C 5.921180 4.539895 18.631422 -0.161583 C 5.650630 3.824344 17.487294 0.175825 C 5.977609 2.498337 17.401291 -0.163469 C 6.614561 1.877187 18.459683 -0.175400 C 5.063923 4.076459 15.087740 0.105860 C 4.298653 5.649000 16.392424 -0.114209 C 3.914472 5.892700 15.130875 0.000777 C 7.165710 0.675489 21.110854 0.191354 C 0.309973 -0.393061 21.181680 -0.169079 C 7.638013 16.195562 21.709944 -0.160840 C 6.344011 16.039405 22.143153 0.168168 C 5.450423 -0.741699 22.030790 -0.151067 C 5.857021 0.490545 21.519833 -0.159552 C 6.405078 13.561131 22.422994 -0.124517 C 5.225480 14.674393 23.876519 0.105975 C 5.906493 12.703269 23.334675 -0.026101 C 3.642376 0.535383 12.995719 -0.061684 C 2.587231 -0.349306 13.157340 -0.158268 C 4.965752 0.072415 13.143761 -0.021739 C 3.323127 1.962138 12.675938 0.606371 C 6.242748 0.888841 12.963235 0.623973 C 0.320795 5.275248 14.015503 0.605744 C 0.183201 6.730851 13.616110 -0.028246 C 1.923997 6.571950 11.773310 0.606523 C 0.863441 7.314381 12.541210 -0.054755 C 7.067539 7.524696 14.363774 -0.154344 C 1.435461 11.835728 16.090483 0.119184 C 2.205369 9.851334 16.355414 -0.028939 C 1.123942 9.948528 17.130769 -0.109332 C 7.180397 11.762548 17.560250 0.159416 C 6.395029 12.628651 16.838680 -0.135871 C 5.260265 13.166149 17.396499 -0.176332 C 4.888452 12.845299 18.697721 0.192537 C 5.676139 11.950264 19.400387 -0.191370 C 6.820179 11.414868 18.837243 -0.165284 C 3.041755 12.782149 20.328044 0.186580 C 2.684629 11.475412 20.247100 -0.166034 C 2.056180 10.838100 21.307888 -0.161583 C 1.785630 11.553651 22.452017 0.175825 C 2.112609 12.879658 22.538019 -0.163469 C 2.749561 13.500808 21.479627 -0.175400 C 1.198923 11.301536 24.851570 0.105860 C 0.433653 9.728995 23.546886 -0.114209 C 0.049472 9.485295 24.808436 0.000777 C 3.300710 14.702506 18.828456 0.191354 C 4.174973 15.771056 18.757630 -0.169078 C 3.773013 -0.817567 18.229366 -0.160840 C 2.479011 -0.661410 17.796158 0.168168 C 1.585423 16.119694 17.908521 -0.151067 C 1.992021 14.887450 18.419477 -0.159552 C 2.540078 1.816864 17.516317 -0.124517 C 1.360480 0.703602 16.062792 0.105975 C 2.041493 2.674726 16.604635 -0.026101 N 0.117496 14.243950 5.960010 -0.183124 N 1.459424 11.846508 2.384111 -0.267155 N 3.239643 12.020683 3.654447 0.032008 N 2.704727 11.695763 10.253220 0.018875 N 3.319262 11.272067 12.318082 -0.258804 N 1.761667 1.381887 3.858936 0.030647 N 2.566360 2.783707 2.369999 -0.277186 N 3.982496 2.746715 7.353093 -0.183124 N 5.324424 5.144157 10.928993 -0.267155 N 7.104643 4.969982 9.658657 0.032008 N 6.569727 5.294902 3.059884 0.018875 N 7.184262 5.718598 0.995021 -0.258804 N 5.626667 15.608778 9.454167 0.030647 N 6.431360 14.206958 10.943105 -0.277186 N 7.612504 1.940380 20.666197 -0.183124 N 6.270576 4.337822 24.242096 -0.267155 N 4.490357 4.163647 22.971760 0.032008 N 5.025273 4.488567 16.372987 0.018875 N 4.410738 4.912263 14.308125 -0.258804 N 5.968333 14.802443 22.767271 0.030647 N 5.163640 13.400623 24.256208 -0.277186 N 3.747504 13.437615 19.273114 -0.183124 N 2.405576 11.040173 15.697214 -0.267155 N 0.625357 11.214348 16.967550 0.032008 N 1.160273 10.889428 23.566323 0.018875 N 0.545738 10.465732 25.631186 -0.258804 N 2.103333 0.575552 17.172040 0.030647 N 1.298640 1.977372 15.683102 -0.277186 O 1.705238 1.580737 26.104600 -0.557316 O 7.313353 1.879674 25.588317 -0.530896 O 4.729214 -0.022198 25.240047 -0.564573 O 4.978120 2.356616 0.668052 -0.601052 O 3.873503 3.572525 26.493342 -0.577058 O 3.190171 5.812960 1.843599 -0.587830 O 1.447829 4.799652 25.711331 -0.570409 O 1.590834 6.138503 23.977964 -0.598522 O 5.570238 13.797258 13.834711 -0.557316 O 3.448353 13.498321 14.350993 -0.530896 O 0.864214 15.400193 14.699264 -0.564573 O 1.113120 14.634049 12.645052 -0.601052 O 0.008503 11.805470 13.445968 -0.577058 O 7.055171 11.177705 11.469505 -0.587830 O 5.312829 10.578343 14.227980 -0.570409 O 5.455834 9.239492 15.961346 -0.598522 O 6.024762 14.603593 0.521607 -0.557316 O 0.416647 14.304656 1.037890 -0.530896 O 3.000786 16.206528 1.386160 -0.564573 O 2.751880 13.827714 25.958155 -0.601052 O 3.856497 12.611805 0.132865 -0.577058 O 4.539829 10.371370 24.782608 -0.587830 O 6.282171 11.384678 0.914876 -0.570409 O 6.139166 10.045827 2.648243 -0.598522 O 2.159762 2.387072 12.791496 -0.557316 O 4.281647 2.686009 12.275214 -0.530896 O 6.865786 0.784137 11.926943 -0.564573 O 6.616880 1.550281 13.981155 -0.601052 O -0.008503 4.378860 13.180239 -0.577058 O 0.674829 5.006625 15.156702 -0.587830 O 2.417171 5.605987 12.398227 -0.570409 O 2.274166 6.944838 10.664861 -0.598522 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 3.339360 3.459652 0.639029 0.894086 91.945135 0.19223182E+04 0.61653368E+05 16.768656 14.469375 0.279066 1.952297 0.998262 46.222767 127.143457 0.467594 0.408419 -1.136702 0.006221 0.022184 -0.080907 0.084124 -0.038620 0.035168 0.028647 0.014182 -0.005233 -0.068428 0.024747 0.043682 19.053279 21.784441 1.381763 -1.431868 20.139643 -3.208808 15.235752 0.000003 2 Zn 7.548113 3.846254 25.649824 0.802798 89.523481 0.18739050E+04 0.59623522E+05 16.214872 14.076296 0.453388 1.998165 0.996717 47.117005 128.417570 0.485485 0.396516 -1.146965 0.060032 -0.033746 0.002601 0.068916 0.010022 -0.009139 0.013595 -0.029747 -0.316940 -0.107382 0.036005 0.071377 18.147037 19.186009 2.046540 2.676753 16.230005 -0.732102 19.025098 -0.000011 3 Zn 7.204360 13.531013 12.674075 0.894086 91.945133 0.19223180E+04 0.61653362E+05 16.768656 14.469374 0.279066 1.952297 0.998262 46.222767 127.143456 0.467594 0.408419 -1.136702 0.006221 -0.022184 0.080907 0.084124 0.038620 -0.035168 0.028647 0.014182 -0.005233 -0.068428 0.024747 0.043681 19.053278 21.784440 -1.381763 1.431867 20.139643 -3.208805 15.235751 0.000003 4 Zn 3.683113 11.531741 14.289487 0.802798 89.523493 0.18739050E+04 0.59623522E+05 16.214873 14.076296 0.453388 1.998165 0.996717 47.117005 128.417566 0.485485 0.396516 -1.146965 0.060032 0.033746 -0.002600 0.068916 -0.010022 0.009139 0.013595 -0.029747 -0.316940 -0.107382 0.036005 0.071377 18.147039 19.186017 -2.046540 -2.676760 16.230007 -0.732105 19.025093 -0.000011 5 Zn 4.390640 12.724678 25.987178 0.894086 91.945135 0.19223182E+04 0.61653367E+05 16.768656 14.469375 0.279066 1.952297 0.998262 46.222767 127.143455 0.467594 0.408419 -1.136702 -0.006221 -0.022184 0.080907 0.084124 -0.038620 0.035168 0.028647 0.014182 -0.005233 -0.068428 0.024747 0.043681 19.053278 21.784440 1.381763 -1.431868 20.139642 -3.208807 15.235752 0.000003 6 Zn 0.181887 12.338076 0.976383 0.802798 89.523480 0.18739050E+04 0.59623521E+05 16.214872 14.076296 0.453388 1.998165 0.996717 47.117005 128.417570 0.485485 0.396516 -1.146965 -0.060032 0.033746 -0.002601 0.068916 0.010022 -0.009139 0.013595 -0.029747 -0.316940 -0.107382 0.036005 0.071377 18.147037 19.186008 2.046539 2.676753 16.230004 -0.732101 19.025098 -0.000011 7 Zn 0.525640 2.653317 13.952132 0.894086 91.945132 0.19223180E+04 0.61653362E+05 16.768656 14.469375 0.279066 1.952297 0.998262 46.222767 127.143457 0.467594 0.408419 -1.136702 -0.006221 0.022184 -0.080907 0.084124 0.038620 -0.035168 0.028647 0.014182 -0.005233 -0.068428 0.024747 0.043681 19.053278 21.784440 -1.381763 1.431867 20.139643 -3.208805 15.235751 0.000003 8 Zn 4.046887 4.652589 12.336720 0.802798 89.523494 0.18739050E+04 0.59623523E+05 16.214873 14.076296 0.453388 1.998165 0.996717 47.117005 128.417570 0.485485 0.396516 -1.146965 -0.060032 -0.033746 0.002601 0.068916 -0.010022 0.009139 0.013595 -0.029747 -0.316940 -0.107382 0.036005 0.071377 18.147040 19.186017 -2.046539 -2.676761 16.230007 -0.732105 19.025095 -0.000011 9 H 2.144302 -0.838069 26.354620 0.117227 1.010229 0.75661974E+01 0.74595865E+02 1.769289 1.690042 -1.373093 2.231005 0.992850 3.880671 11.553818 0.438854 1.415626 -0.678803 0.035598 0.007578 -0.007298 0.037120 -0.004289 0.001898 -0.001954 0.017855 -0.019552 -0.008188 -0.005238 0.013426 1.802171 2.279431 0.240295 -0.086478 1.687961 -0.035032 1.439122 0.000008 10 H 4.979666 7.951400 1.767980 0.111071 1.163790 0.91801696E+01 0.94656996E+02 1.916925 1.840001 -1.516950 2.157889 0.991405 4.034313 12.143070 0.429524 1.382982 -0.685180 0.012438 -0.016346 0.028257 0.034934 -0.001156 0.003244 -0.008834 -0.014851 0.006513 -0.009583 -0.004135 0.013719 1.931401 1.807094 -0.169194 0.401115 2.045201 -0.315779 1.941908 -0.000009 11 H 2.540851 13.517473 2.486888 0.113931 0.936571 0.67279886E+01 0.64332060E+02 1.675109 1.591118 -1.272004 2.287166 0.994699 3.699614 10.802933 0.453955 1.411078 -0.680205 0.003865 0.048293 -0.025217 0.054618 0.005785 0.008247 -0.008025 -0.012671 -0.017513 -0.016709 0.003643 0.013066 1.688853 1.475004 0.024478 0.030086 2.079876 -0.253615 1.511680 0.000002 12 H 1.123942 9.900892 2.960834 0.125635 0.992890 0.66545217E+01 0.62356801E+02 1.644192 1.508596 -0.838200 2.492612 0.999635 3.274475 8.940653 0.509658 1.282508 -0.708917 -0.024819 -0.040945 -0.003090 0.047979 0.007967 0.011488 -0.010307 -0.026367 -0.020564 -0.023943 0.002982 0.020961 1.725631 1.777010 0.567685 0.136883 2.088339 0.161509 1.311546 -0.000012 13 H 3.091227 10.089978 4.364035 0.133979 1.059393 0.76081597E+01 0.72653230E+02 1.628448 1.551177 -0.823203 2.500857 0.999663 3.115642 8.188320 0.540825 1.185972 -0.733541 0.013979 -0.040244 0.019013 0.046653 0.006887 0.014049 -0.013592 -0.022504 -0.032694 -0.027640 0.005319 0.022321 1.628085 1.441366 -0.184218 0.189171 1.816013 -0.279274 1.626878 -0.000017 14 H 4.962660 13.656808 2.654633 0.133895 0.909349 0.64704282E+01 0.61437286E+02 1.663209 1.573574 -1.305438 2.275459 0.993983 3.681202 10.808271 0.449505 1.435069 -0.675483 -0.006198 0.008508 -0.037000 0.038468 0.005900 0.008060 -0.004248 0.002002 0.012191 -0.012512 0.002542 0.009970 1.708167 1.556772 0.041672 0.217164 1.365331 -0.125661 2.202397 0.000001 15 H 6.858829 14.557843 3.586550 0.122964 0.952042 0.70839562E+01 0.68451390E+02 1.682251 1.622348 -1.219412 2.308491 0.994890 3.675133 10.704457 0.454942 1.393296 -0.683990 0.018041 0.021539 -0.025172 0.037723 0.007993 0.003220 -0.013466 0.003899 0.007607 -0.017821 0.003809 0.014012 1.696190 1.707285 0.348051 -0.168495 1.633463 -0.193132 1.747822 0.000005 16 H 6.162356 12.513791 6.952103 0.117087 1.081153 0.79545709E+01 0.77983662E+02 1.736818 1.646460 -1.069354 2.369893 0.997319 3.520968 9.851437 0.488880 1.277959 -0.709147 0.005844 -0.015968 0.034051 0.038060 0.010346 0.000589 -0.013575 -0.000913 0.021821 -0.018349 0.000283 0.018066 1.778266 1.646326 0.007714 0.293200 1.387732 -0.115835 2.300739 -0.000003 17 H 4.250727 11.625859 6.009535 0.115847 1.091601 0.80610815E+01 0.78847371E+02 1.712619 1.631264 -1.025640 2.391308 0.997537 3.429366 9.410098 0.505855 1.237902 -0.718838 -0.013755 -0.024711 0.019547 0.034379 0.009493 0.006398 -0.009385 0.000532 0.017256 -0.017738 0.006034 0.011704 1.721566 1.787170 0.352484 -0.218423 1.635148 -0.204132 1.742380 -0.000008 18 H 1.001035 11.803858 6.155979 0.124384 1.113867 0.82364414E+01 0.81528721E+02 1.779352 1.681564 -1.127669 2.350595 0.996331 3.539909 9.982504 0.480636 1.287415 -0.707184 -0.009261 -0.018681 -0.028043 0.034945 -0.000369 0.008997 -0.001941 -0.020268 0.014640 -0.016388 0.006202 0.010187 1.819400 1.533892 0.012371 0.184687 1.640143 0.388063 2.284165 -0.000007 19 H 2.043812 10.747552 7.934610 0.127486 1.018404 0.72920548E+01 0.68849443E+02 1.578770 1.509160 -0.802671 2.505825 0.999642 3.121701 8.138408 0.553865 1.171256 -0.736372 0.004165 -0.038366 -0.004152 0.038814 -0.004737 0.006345 0.005463 -0.024087 0.004575 -0.016691 0.002832 0.013859 1.586377 1.329596 -0.200180 0.064254 1.984654 -0.042184 1.444879 -0.000015 20 H 1.957236 14.168055 9.992815 0.129708 0.989883 0.73155617E+01 0.71174280E+02 1.721853 1.645529 -1.223198 2.312333 0.994750 3.634448 10.580424 0.453562 1.388016 -0.685466 0.003631 0.023184 0.030653 0.038604 -0.000406 0.010570 0.003311 -0.023868 -0.000695 -0.018217 0.005056 0.013161 1.751303 1.503459 0.053071 0.216715 1.596349 0.234856 2.154102 0.000006 21 H 0.882766 15.205919 8.224835 0.120684 0.943262 0.70344162E+01 0.67358671E+02 1.630136 1.585303 -0.959947 2.428472 0.998002 3.496775 9.899304 0.477433 1.339763 -0.695798 -0.008902 0.034895 0.007090 0.036704 -0.003494 0.009130 0.006570 -0.023820 -0.002786 -0.018063 0.002988 0.015075 1.627026 1.468278 -0.198004 0.026349 1.958099 -0.005632 1.454700 0.000010 22 H 2.236289 12.878458 11.832686 0.101530 1.033675 0.74422990E+01 0.73287873E+02 1.803472 1.681067 -1.453443 2.176514 0.992920 4.078027 12.251680 0.436804 1.423949 -0.675813 -0.021142 0.036799 0.020764 0.047247 -0.007840 0.004687 0.000228 -0.007309 0.024883 -0.013567 0.003561 0.010006 1.847497 1.691689 -0.435703 -0.161489 2.168122 0.291973 1.682682 0.000001 23 H 3.623051 10.014621 9.486918 0.129726 1.054300 0.74608809E+01 0.70907564E+02 1.621028 1.533150 -0.813382 2.500615 0.999740 3.131118 8.212437 0.545498 1.181437 -0.734160 0.013435 -0.034697 -0.028670 0.046972 -0.019895 0.000714 0.009020 -0.018623 0.020268 -0.026274 0.004145 0.022129 1.629580 1.349378 -0.142881 -0.100656 1.684180 0.307058 1.855183 -0.000015 24 H 4.336530 9.572086 11.768783 0.125326 0.980978 0.66593784E+01 0.62802948E+02 1.669720 1.539400 -0.878403 2.478746 0.999051 3.362299 9.398824 0.486698 1.334444 -0.697566 0.028097 -0.037268 0.011942 0.048176 -0.016998 0.000643 -0.000099 -0.018801 0.012426 -0.021505 0.004139 0.017366 1.754266 1.739037 -0.501783 0.241428 2.067655 -0.274727 1.456106 -0.000011 25 H 6.549629 16.480184 5.756586 0.123027 0.973477 0.71929043E+01 0.69229553E+02 1.661257 1.599665 -1.049854 2.388918 0.997055 3.510220 9.948048 0.477017 1.334090 -0.696852 -0.034993 -0.001555 0.009905 0.036401 -0.003615 -0.005556 -0.009284 0.009471 -0.038352 -0.018774 0.006103 0.012671 1.677283 2.102442 0.070860 -0.315219 1.457104 -0.026534 1.472304 0.000012 26 H 7.219820 0.693744 4.853958 0.120937 0.922760 0.65842484E+01 0.62011766E+02 1.601563 1.527920 -1.049513 2.386088 0.997123 3.487009 9.788935 0.489116 1.329616 -0.697149 -0.026966 0.022446 -0.005081 0.035452 -0.000775 -0.001708 -0.006748 0.008493 -0.026610 -0.012632 0.003783 0.008849 1.609830 1.711687 -0.402295 -0.026292 1.851559 -0.082927 1.266243 0.000009 27 H 3.163116 17.050540 4.332084 0.130306 0.951918 0.69028780E+01 0.65368091E+02 1.608058 1.546478 -0.826820 2.501376 0.999432 3.288495 9.066449 0.497831 1.299238 -0.705664 0.037742 -0.001532 -0.013958 0.040270 -0.001411 -0.007036 -0.005556 0.013691 -0.046834 -0.018827 0.002617 0.016209 1.620461 2.028981 0.118083 -0.183693 1.423290 -0.066947 1.409112 0.000013 28 H 2.482103 14.993858 5.173472 0.123083 0.948947 0.69663369E+01 0.66861449E+02 1.663838 1.597688 -1.088694 2.370636 0.996393 3.591046 10.337025 0.464434 1.374076 -0.688138 0.025084 -0.024708 -0.001159 0.035228 -0.000560 -0.002739 -0.005709 0.004706 -0.035880 -0.014170 0.005463 0.008707 1.672062 1.775761 -0.392811 -0.001179 1.859008 -0.047904 1.381416 0.000006 29 H 0.784595 2.839106 4.928511 0.124733 1.003464 0.72808369E+01 0.70570155E+02 1.711832 1.623217 -1.218031 2.305233 0.995336 3.651466 10.521042 0.465654 1.357073 -0.691119 -0.023518 0.018153 0.031403 0.043230 -0.005422 -0.018712 0.000617 -0.027652 -0.001396 -0.027263 0.009917 0.017346 1.738644 1.746167 -0.125441 -0.425976 1.452184 0.187610 2.017580 0.000005 30 H 2.919621 0.805363 2.305830 0.109370 1.109187 0.81517474E+01 0.81119380E+02 1.814437 1.704238 -1.325808 2.247563 0.994443 3.776248 10.955883 0.460671 1.336106 -0.695147 0.027563 -0.035159 -0.029428 0.053497 -0.008156 -0.014567 -0.001202 -0.002803 0.009802 -0.017757 0.001554 0.016203 1.836784 1.629472 -0.287338 -0.263305 2.027677 0.425496 1.853205 0.000009 31 H 1.686686 4.401521 3.285674 0.123309 1.081295 0.78945362E+01 0.78141888E+02 1.811039 1.699570 -1.265414 2.289487 0.994854 3.690006 10.771076 0.450989 1.372090 -0.688695 -0.003119 0.045328 0.000417 0.045437 -0.002567 -0.008605 0.004873 -0.019026 0.013343 -0.015465 0.002225 0.013240 1.840698 1.539101 -0.167515 -0.020619 2.488601 -0.183817 1.494393 -0.000003 32 H 6.009302 16.216064 13.584691 0.117227 1.010229 0.75661974E+01 0.74595865E+02 1.769289 1.690042 -1.373093 2.231005 0.992850 3.880671 11.553818 0.438854 1.415626 -0.678803 0.035598 -0.007578 0.007298 0.037120 0.004289 -0.001898 -0.001954 0.017855 -0.019552 -0.008188 -0.005238 0.013426 1.802171 2.279431 -0.240295 0.086478 1.687961 -0.035032 1.439122 0.000008 33 H 1.114666 9.039265 11.545123 0.111071 1.163790 0.91801689E+01 0.94656984E+02 1.916925 1.840000 -1.516950 2.157889 0.991405 4.034313 12.143069 0.429524 1.382982 -0.685180 0.012438 0.016346 -0.028257 0.034934 0.001156 -0.003244 -0.008834 -0.014851 0.006513 -0.009583 -0.004135 0.013719 1.931401 1.807093 0.169194 -0.401115 2.045201 -0.315779 1.941908 -0.000009 34 H 6.405851 3.473192 10.826216 0.113931 0.936570 0.67279829E+01 0.64331999E+02 1.675109 1.591118 -1.272004 2.287166 0.994699 3.699613 10.802933 0.453955 1.411079 -0.680204 0.003865 -0.048293 0.025217 0.054618 -0.005785 -0.008247 -0.008025 -0.012671 -0.017513 -0.016709 0.003643 0.013066 1.688854 1.475004 -0.024478 -0.030086 2.079876 -0.253615 1.511680 0.000002 35 H 4.988942 7.089773 10.352269 0.125635 0.992891 0.66545300E+01 0.62356899E+02 1.644193 1.508597 -0.838201 2.492612 0.999635 3.274477 8.940661 0.509658 1.282508 -0.708917 -0.024819 0.040945 0.003090 0.047979 -0.007967 -0.011488 -0.010307 -0.026368 -0.020564 -0.023943 0.002982 0.020961 1.725633 1.777012 -0.567686 -0.136884 2.088341 0.161509 1.311546 -0.000012 36 H 6.956227 6.900687 8.949068 0.133979 1.059393 0.76081636E+01 0.72653276E+02 1.628449 1.551177 -0.823203 2.500857 0.999663 3.115642 8.188320 0.540824 1.185972 -0.733541 0.013979 0.040244 -0.019013 0.046653 -0.006887 -0.014049 -0.013592 -0.022504 -0.032694 -0.027640 0.005319 0.022321 1.628086 1.441366 0.184218 -0.189171 1.816013 -0.279274 1.626879 -0.000017 37 H 1.097660 3.333857 10.658471 0.133895 0.909350 0.64704332E+01 0.61437343E+02 1.663209 1.573575 -1.305438 2.275459 0.993983 3.681202 10.808271 0.449505 1.435069 -0.675483 -0.006198 -0.008508 0.037000 0.038468 -0.005900 -0.008060 -0.004248 0.002002 0.012191 -0.012512 0.002542 0.009970 1.708167 1.556773 -0.041672 -0.217164 1.365331 -0.125661 2.202398 0.000001 38 H 2.993829 2.432822 9.726553 0.122964 0.952042 0.70839565E+01 0.68451393E+02 1.682251 1.622348 -1.219412 2.308491 0.994890 3.675133 10.704457 0.454942 1.393296 -0.683990 0.018041 -0.021539 0.025172 0.037723 -0.007993 -0.003220 -0.013466 0.003899 0.007607 -0.017821 0.003809 0.014012 1.696190 1.707285 -0.348051 0.168495 1.633464 -0.193133 1.747823 0.000005 39 H 2.297356 4.476874 6.361001 0.117087 1.081153 0.79545637E+01 0.77983581E+02 1.736818 1.646460 -1.069353 2.369893 0.997319 3.520968 9.851439 0.488880 1.277959 -0.709147 0.005844 0.015968 -0.034051 0.038061 -0.010346 -0.000589 -0.013575 -0.000913 0.021821 -0.018349 0.000283 0.018066 1.778266 1.646327 -0.007714 -0.293201 1.387732 -0.115835 2.300739 -0.000003 40 H 0.385727 5.364806 7.303569 0.115847 1.091601 0.80610833E+01 0.78847393E+02 1.712619 1.631264 -1.025640 2.391307 0.997537 3.429367 9.410101 0.505855 1.237902 -0.718838 -0.013755 0.024711 -0.019547 0.034379 -0.009493 -0.006398 -0.009385 0.000532 0.017256 -0.017738 0.006034 0.011704 1.721566 1.787171 -0.352484 0.218423 1.635148 -0.204132 1.742380 -0.000008 41 H 4.866035 5.186807 7.157124 0.124384 1.113867 0.82364352E+01 0.81528648E+02 1.779351 1.681564 -1.127669 2.350595 0.996331 3.539909 9.982505 0.480636 1.287416 -0.707184 -0.009261 0.018681 0.028043 0.034945 0.000369 -0.008997 -0.001941 -0.020268 0.014640 -0.016388 0.006202 0.010187 1.819399 1.533892 -0.012371 -0.184687 1.640143 0.388063 2.284164 -0.000007 42 H 5.908812 6.243113 5.378494 0.127486 1.018403 0.72920528E+01 0.68849415E+02 1.578769 1.509159 -0.802671 2.505825 0.999642 3.121701 8.138406 0.553865 1.171255 -0.736372 0.004165 0.038366 0.004152 0.038815 0.004737 -0.006345 0.005463 -0.024087 0.004575 -0.016691 0.002832 0.013859 1.586376 1.329596 0.200180 -0.064254 1.984653 -0.042184 1.444879 -0.000015 43 H 5.822236 2.822610 3.320288 0.129708 0.989884 0.73155660E+01 0.71174333E+02 1.721854 1.645529 -1.223198 2.312332 0.994750 3.634448 10.580425 0.453561 1.388016 -0.685466 0.003631 -0.023184 -0.030653 0.038604 0.000406 -0.010570 0.003311 -0.023868 -0.000695 -0.018217 0.005056 0.013161 1.751304 1.503460 -0.053071 -0.216715 1.596349 0.234856 2.154103 0.000006 44 H 4.747766 1.784746 5.088268 0.120684 0.943262 0.70344168E+01 0.67358677E+02 1.630136 1.585303 -0.959947 2.428472 0.998002 3.496775 9.899304 0.477433 1.339763 -0.695798 -0.008902 -0.034895 -0.007090 0.036704 0.003494 -0.009130 0.006570 -0.023820 -0.002786 -0.018063 0.002988 0.015075 1.627026 1.468278 0.198004 -0.026348 1.958099 -0.005632 1.454700 0.000010 45 H 6.101289 4.112207 1.480417 0.101530 1.033675 0.74423008E+01 0.73287894E+02 1.803472 1.681067 -1.453443 2.176514 0.992920 4.078027 12.251680 0.436804 1.423949 -0.675813 -0.021142 -0.036799 -0.020764 0.047247 0.007840 -0.004687 0.000228 -0.007309 0.024883 -0.013567 0.003561 0.010006 1.847497 1.691689 0.435702 0.161489 2.168121 0.291973 1.682682 0.000001 46 H 7.488051 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-1.129549 5.199950 0.000013 104 C 0.541873 1.155803 25.989042 0.606371 22.327533 0.24391460E+03 0.50304912E+04 7.316153 5.567147 0.089051 2.092308 0.999782 22.202731 62.482620 0.623268 0.476496 -1.015127 0.013633 0.061430 -0.025113 0.067751 -0.016234 -0.036678 0.036271 0.024941 0.242251 -0.063805 -0.038219 0.102025 8.280943 9.322646 0.397268 0.904986 10.793115 -1.568695 4.727067 0.000006 105 C 5.352252 0.082506 26.276339 0.623973 22.224789 0.25009739E+03 0.51920789E+04 7.359379 5.668304 -0.159276 2.002801 0.999002 22.419270 63.367546 0.612415 0.481757 -1.012014 -0.046146 0.034384 0.015554 0.059613 0.065973 -0.033783 -0.048783 -0.094489 -0.124100 -0.068829 -0.054106 0.122935 8.400682 9.616604 -3.235901 0.092983 7.310731 1.893550 8.274710 0.000007 106 C 3.544205 6.081583 0.702399 0.605744 21.534658 0.25612156E+03 0.53736335E+04 7.325508 5.784561 -0.282039 1.957330 0.999303 23.132035 66.727544 0.595879 0.489921 -1.003128 -0.004026 -0.048347 -0.003990 0.048678 0.015023 0.055303 0.018400 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-0.014906 -0.010388 0.031199 0.036103 0.005356 -0.042159 -0.023322 0.002193 -0.115658 -0.064638 0.014089 0.050549 11.493969 13.156226 6.844103 -1.362942 13.768748 -2.325587 7.556934 -0.000010 300 O 6.139166 10.045827 2.648243 -0.598522 29.496774 0.49983209E+03 0.11790274E+05 7.389509 6.847821 0.841753 2.297013 0.998783 28.163253 73.160442 0.738065 0.351813 -1.145583 -0.001595 0.020052 -0.031744 0.037580 -0.083152 -0.011817 0.014365 0.020734 0.100236 -0.100567 0.025392 0.075176 7.444746 6.357426 0.149661 1.804751 6.555362 -0.513943 9.421450 -0.000029 301 O 2.159762 2.387072 12.791496 -0.557316 39.592923 0.60115464E+03 0.14868979E+05 9.190685 7.643518 0.121303 2.097756 0.993798 27.722915 74.052855 0.679484 0.364445 -1.134075 0.016676 -0.003436 -0.025980 0.031062 -0.039505 0.007613 0.038893 0.086556 0.101759 -0.088072 0.036996 0.051076 10.154930 15.326372 -3.298670 -2.124457 8.194288 -0.047964 6.944129 0.000003 302 O 4.281647 2.686009 12.275214 -0.530896 37.070995 0.57570851E+03 0.14073509E+05 8.850413 7.473433 0.111747 2.109399 0.992841 27.088765 71.719976 0.688712 0.363805 -1.135617 -0.012563 0.002531 0.008464 0.015358 0.055967 0.000663 -0.000743 -0.000425 -0.005815 -0.055017 -0.001920 0.056937 9.704393 10.127748 3.443194 -1.474867 12.225343 -1.893995 6.760087 0.000003 303 O 6.865786 0.784137 11.926943 -0.564573 29.534521 0.47494461E+03 0.11013201E+05 7.340106 6.614080 1.246712 2.454485 0.998618 26.904016 68.319143 0.764730 0.345404 -1.155864 0.001361 0.011788 0.010673 0.015960 -0.078365 -0.025834 -0.037589 -0.066949 0.061513 -0.109394 0.028579 0.080815 7.615829 7.337634 0.295869 -2.131220 5.657860 0.908414 9.851992 0.000019 304 O 6.616880 1.550281 13.981155 -0.601052 40.619318 0.60427641E+03 0.14939093E+05 9.357158 7.577094 0.331165 2.153235 0.994985 28.176198 74.811975 0.695371 0.356288 -1.142532 -0.000910 -0.000357 -0.036538 0.036551 -0.014697 0.041203 0.027929 -0.064522 -0.014642 -0.068402 0.018604 0.049797 10.711985 11.310666 3.835956 3.459905 10.119441 4.366806 10.705848 0.000009 305 O -0.008503 4.378860 13.180239 -0.577058 36.958007 0.63528852E+03 0.15906579E+05 8.763098 7.792760 0.208460 2.117889 0.994042 28.102195 75.138024 0.682429 0.358462 -1.140577 0.023412 0.014547 0.006464 0.028311 0.015812 -0.007550 0.046824 -0.034186 -0.085308 -0.057846 -0.000885 0.058731 9.550382 6.951463 0.518094 0.927879 13.262695 1.961992 8.436987 -0.000006 306 O 0.674829 5.006625 15.156702 -0.587830 31.686492 0.53594758E+03 0.12888485E+05 7.901933 7.177634 0.548431 2.212669 0.996060 28.239585 74.519851 0.706570 0.360472 -1.136531 -0.000908 -0.000003 -0.017617 0.017640 -0.040620 -0.012447 -0.047228 0.142870 0.070937 -0.111633 0.041279 0.070354 8.388312 6.514767 -1.378609 1.902774 8.561032 -3.034983 10.089138 -0.000018 307 O 2.417171 5.605987 12.398227 -0.570409 42.156548 0.62772199E+03 0.15727334E+05 9.699675 7.829256 -0.084027 2.024508 0.994484 28.174207 76.257531 0.667596 0.366189 -1.130384 -0.014906 0.010388 -0.031199 0.036103 -0.005356 0.042159 -0.023322 0.002193 -0.115658 -0.064638 0.014089 0.050549 11.493969 13.156225 -6.844105 1.362940 13.768751 -2.325585 7.556931 -0.000010 308 O 2.274166 6.944838 10.664861 -0.598522 29.496782 0.49983230E+03 0.11790281E+05 7.389511 6.847823 0.841753 2.297013 0.998783 28.163255 73.160455 0.738064 0.351813 -1.145583 -0.001595 -0.020052 0.031744 0.037580 0.083152 0.011817 0.014365 0.020734 0.100236 -0.100567 0.025392 0.075176 7.444748 6.357427 -0.149662 -1.804751 6.555365 -0.513944 9.421451 -0.000029 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000074 The total net atomic charge of the unit cell is 0.000008 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= 12744 The rms potential error without charges in kcal/mol is= 5.32095 The rms potential error with partial charges in kcal/mol is= 0.65372 The RRMSE value at monopole order= 0.12286 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.67274 The RRMSE value at monopole order with cloud penetration is= 0.12643 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.28551 The RRMSE value at dipole order= 0.05366 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29426 The RRMSE value at dipole order with cloud penetration= 0.05530 ****************************************************** 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.