142 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.776500 0.000000 0.000000 }, { 5.388258 14.071970 0.000000 }, { 4.311867 0.000008 28.158781 }] Cu 11.935771 13.538924 0.306368 0.863162 Cu 11.773178 13.538928 13.773023 0.832582 Cu 8.540854 0.533054 27.852413 0.863199 Cu 8.703447 0.533050 14.385758 0.832651 H 10.699940 10.908592 3.609956 0.113110 H 7.316283 12.507168 2.449814 0.118490 H 6.047099 11.150630 4.077391 0.148723 H 5.495607 7.339941 5.212190 0.094849 H 5.086579 6.270472 6.299119 0.095270 H 4.339161 3.912008 2.424471 0.114474 H 8.210239 7.942222 5.902080 0.097509 H 8.108563 8.969476 7.096013 0.098047 H 9.554685 9.599899 5.223454 0.126775 H 8.312995 4.094945 4.806704 0.142962 H 7.912683 2.369721 3.198838 0.120250 H 4.612311 5.566872 4.032337 0.135131 H 13.009006 10.908594 10.469435 0.113421 H 16.392665 12.507170 11.629577 0.119560 H 6.885347 11.150632 10.001999 0.150524 H 7.436835 7.339942 8.867200 0.097267 H 7.845861 6.270472 7.780271 0.096197 H 8.593277 3.912011 11.654919 0.116408 H 4.722204 7.942222 8.177310 0.097047 H 4.823881 8.969476 6.983378 0.099373 H 14.154259 9.599900 8.855937 0.127773 H 4.619443 4.094946 9.272687 0.143956 H 5.019754 2.369723 10.880553 0.120931 H 8.320129 5.566874 10.047053 0.136420 H 9.776685 3.163386 24.548825 0.113093 H 13.160342 1.564810 25.708967 0.118493 H 14.429526 2.921348 24.081390 0.148711 H 14.981018 6.732037 22.946591 0.094850 H 15.390046 7.801506 21.859662 0.095271 H 16.137464 10.159970 25.734310 0.114495 H 12.266386 6.129756 22.256701 0.097510 H 12.368062 5.102502 21.062768 0.098048 H 10.921940 4.472079 22.935327 0.126777 H 12.163630 9.977033 23.352077 0.142961 H 12.563942 11.702257 24.959943 0.120234 H 15.864314 8.505106 24.126444 0.135131 H 7.467619 3.163384 17.689346 0.113426 H 4.083960 1.564808 16.529204 0.119562 H 13.591278 2.921346 18.156782 0.150528 H 13.039790 6.732036 19.291581 0.097267 H 12.630764 7.801506 20.378510 0.096197 H 11.883348 10.159967 16.503862 0.116406 H 15.754421 6.129756 19.981471 0.097048 H 15.652744 5.102502 21.175403 0.099375 H 6.322366 4.472078 19.302844 0.127775 H 15.857182 9.977032 18.886094 0.143954 H 15.456871 11.702255 17.278228 0.120933 H 12.156496 8.505104 18.111728 0.136419 C 9.773595 10.970509 3.669089 -0.069725 C 9.127616 11.806102 2.863748 -0.035195 C 7.769782 11.902073 2.990463 -0.098533 C 6.968701 11.071827 3.973204 -0.240197 C 9.779161 12.676313 1.847498 0.619479 C 5.825530 6.785506 5.938124 -0.082007 C 5.134920 3.946063 2.905986 -0.071106 C 7.604580 8.506226 6.408657 -0.084255 C 7.751539 10.176287 4.708148 0.286485 C 9.073597 10.147580 4.643383 -0.261312 C 6.499297 5.002587 4.496957 0.280195 C 7.520038 4.058357 4.322373 -0.235269 C 7.264375 3.022660 3.342447 -0.080060 C 6.118370 2.973971 2.635662 -0.046300 C 5.290144 4.956712 3.849305 -0.244004 C 5.825852 1.870728 1.675447 0.607293 C 13.935351 10.970511 10.410301 -0.070865 C 14.581331 11.806105 11.215642 -0.027292 C 15.939165 11.902075 11.088928 -0.099144 C 5.963745 11.071829 10.106187 -0.240717 C 13.929787 12.676315 12.231893 0.614510 C 7.106912 6.785506 8.141267 -0.085345 C 7.797518 3.946065 11.173404 -0.072292 C 5.327864 8.506227 7.670734 -0.085513 C 15.957407 10.176288 9.371242 0.289893 C 14.635348 10.147582 9.436008 -0.261184 C 6.433142 5.002588 9.582433 0.278639 C 5.412400 4.058359 9.757018 -0.232234 C 5.668062 3.022662 10.736943 -0.082471 C 6.814066 2.973973 11.443729 -0.041559 C 7.642295 4.956714 10.230085 -0.242509 C 7.106583 1.870731 12.403943 0.604632 C 10.703030 3.101469 24.489692 -0.069727 C 11.349009 2.265876 25.295033 -0.035196 C 12.706843 2.169905 25.168318 -0.098523 C 13.507924 3.000151 24.185577 -0.240189 C 10.697464 1.395665 26.311283 0.619478 C 14.651095 7.286472 22.220657 -0.082007 C 15.341705 10.125915 25.252795 -0.071105 C 12.872045 5.565752 21.750124 -0.084256 C 12.725086 3.895691 23.450633 0.286484 C 11.403028 3.924398 23.515398 -0.261313 C 13.977328 9.069391 23.661824 0.280194 C 12.956587 10.013621 23.836408 -0.235271 C 13.212250 11.049318 24.816334 -0.080066 C 14.358255 11.098007 25.523119 -0.046301 C 15.186481 9.115266 24.309476 -0.244002 C 14.650773 12.201250 26.483334 0.607292 C 6.541274 3.101467 17.748480 -0.070864 C 5.895294 2.265873 16.943139 -0.027291 C 4.537460 2.169903 17.069853 -0.099141 C 14.512880 3.000149 18.052594 -0.240715 C 6.546838 1.395663 15.926888 0.614510 C 13.369713 7.286472 20.017514 -0.085345 C 12.679107 10.125913 16.985377 -0.072290 C 15.148761 5.565751 20.488047 -0.085514 C 4.519218 3.895690 18.787539 0.289894 C 5.841277 3.924396 18.722773 -0.261183 C 14.043483 9.069390 18.576348 0.278639 C 15.064225 10.013619 18.401763 -0.232233 C 14.808563 11.049316 17.421838 -0.082470 C 13.662559 11.098005 16.715052 -0.041559 C 12.834330 9.115264 17.928696 -0.242509 C 13.370042 12.201247 15.754838 0.604632 C 6.466221 7.660782 7.039695 0.085454 C 14.010404 6.411196 21.119086 0.085454 O 9.021975 13.447738 1.195622 -0.549478 O 10.996296 12.552198 1.723881 -0.523991 O 6.739133 0.984757 1.545072 -0.546188 O 4.766062 1.902249 1.024980 -0.538150 O 6.946701 9.444264 5.546717 -0.201247 O 6.864363 5.914169 5.473504 -0.206315 O 14.686974 13.447741 12.883769 -0.540846 O 12.712652 12.552201 12.355510 -0.514536 O 6.193302 0.984760 12.534318 -0.539875 O 8.166374 1.902253 13.054411 -0.531407 O 5.985744 9.444264 8.532674 -0.200651 O 6.068077 5.914170 8.605887 -0.205082 O 11.454650 0.624240 26.963159 -0.549491 O 9.480329 1.519780 26.434900 -0.523976 O 13.737492 13.087221 26.613709 -0.546170 O 15.710563 12.169729 27.133801 -0.538162 O 13.529924 4.627714 22.612064 -0.201246 O 13.612262 8.157809 22.685277 -0.206316 O 5.789651 0.624237 15.275012 -0.540829 O 7.763973 1.519777 15.803271 -0.514554 O 14.283323 13.087218 15.624463 -0.539892 O 12.310251 12.169725 15.104370 -0.531388 O 14.490881 4.627714 19.626107 -0.200651 O 14.408548 8.157808 19.552894 -0.205082 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 Cu 11.935771 13.538924 0.306368 0.863162 49.888522 0.75627253E+03 0.19134566E+05 11.850012 9.513491 1.065995 2.272313 0.996334 39.877176 96.183172 0.539427 0.448779 -1.114601 0.139191 -0.059301 0.026685 0.153632 0.059565 -0.036371 0.016494 -0.102825 0.135517 -0.111453 0.055330 0.056123 15.248891 10.025552 4.105431 -2.066673 17.073451 0.894415 18.647671 -0.703878 2 Cu 11.773178 13.538928 13.773023 0.832582 52.195469 0.79901669E+03 0.20523405E+05 12.269774 9.836185 0.964859 2.235265 0.995950 40.496898 98.850847 0.525150 0.454076 -1.109843 -0.134333 -0.056531 -0.026090 0.148060 -0.059665 -0.034917 -0.017089 -0.098713 0.135604 -0.109783 0.054312 0.055471 15.810088 10.384713 -4.264952 -2.140845 17.706914 -0.939343 19.338638 -0.000713 3 Cu 8.540854 0.533054 27.852413 0.863199 49.887541 0.75624864E+03 0.19133800E+05 11.849861 9.513329 1.066057 2.272348 0.996335 39.876557 96.181102 0.539433 0.448778 -1.114602 -0.139193 0.059302 -0.026686 0.153635 0.059523 -0.036350 0.016485 -0.102746 0.135407 -0.111373 0.055289 0.056084 15.248752 10.025430 4.105426 -2.066656 17.073304 0.894439 18.647522 -0.704368 4 Cu 8.703447 0.533050 14.385758 0.832651 52.190385 0.79892800E+03 0.20520467E+05 12.268710 9.835411 0.965065 2.235342 0.995951 40.496236 98.846210 0.525192 0.454055 -1.109861 0.134323 0.056525 0.026089 0.148049 -0.059612 -0.034891 -0.017077 -0.098608 0.135464 -0.109680 0.054261 0.055419 15.808603 10.383808 -4.264491 -2.140614 17.705225 -0.939234 19.336776 0.000752 5 H 10.699940 10.908592 3.609956 0.113110 1.163776 0.84387325E+01 0.82262613E+02 1.697731 1.600795 -0.881684 2.460312 0.998960 3.230614 8.431334 0.551767 1.138742 -0.744965 0.040948 -0.001600 -0.004380 0.041212 -0.005458 0.001795 -0.009621 0.022724 -0.019757 -0.017231 0.000582 0.016649 1.737384 2.282571 0.003753 -0.106844 1.445305 -0.133238 1.484276 -0.000293 6 H 7.316283 12.507168 2.449814 0.118490 1.143944 0.83152286E+01 0.81113056E+02 1.705403 1.609654 -0.968951 2.421556 0.998547 3.264379 8.644458 0.537363 1.168482 -0.736961 -0.021048 0.028906 -0.026364 0.044425 -0.010008 0.004736 -0.009322 0.015207 -0.017975 -0.015205 -0.003391 0.018595 1.756094 1.698783 -0.189151 0.127610 1.799726 -0.442636 1.769772 -0.000310 7 H 6.047099 11.150630 4.077391 0.148723 1.110648 0.79452798E+01 0.76535879E+02 1.674459 1.577704 -0.938485 2.457643 0.998905 3.091368 8.103279 0.541224 1.174825 -0.736845 -0.039954 0.005471 0.004881 0.040621 -0.007072 -0.002198 -0.012897 0.021828 -0.022712 -0.021442 0.004519 0.016923 1.714534 2.237738 -0.078264 -0.114627 1.451817 -0.106988 1.454048 -0.000085 8 H 5.495607 7.339941 5.212190 0.094849 1.340212 0.10811007E+02 0.11274023E+03 1.912563 1.844637 -1.019810 2.378635 0.996884 3.590521 9.867796 0.497630 1.180285 -0.734269 -0.009606 0.020254 -0.028844 0.036530 -0.010562 -0.003271 -0.003153 0.012167 0.024251 -0.016993 0.007213 0.009780 1.967622 1.590842 -0.076059 0.185744 2.141571 -0.245996 2.170453 0.000010 9 H 5.086579 6.270472 6.299119 0.095270 1.377102 0.11313011E+02 0.11923325E+03 1.942975 1.884085 -1.035819 2.370516 0.996691 3.620879 9.979975 0.493893 1.176669 -0.735377 -0.025834 -0.019136 0.014982 0.035469 -0.001568 -0.009218 0.001298 0.000177 -0.043625 -0.017923 0.006358 0.011565 1.988728 1.968604 0.332480 -0.239320 1.986202 -0.055125 2.011378 0.000009 10 H 4.339161 3.912008 2.424471 0.114474 1.154299 0.83980430E+01 0.81771569E+02 1.690681 1.598495 -0.884194 2.461190 0.998867 3.214706 8.386476 0.551323 1.140973 -0.744560 -0.037012 0.000311 -0.022417 0.043272 -0.008584 0.008453 0.005183 0.015604 -0.018439 -0.016041 -0.000239 0.016280 1.728449 1.947287 0.055024 0.406471 1.519164 0.194228 1.718895 -0.000198 11 H 8.210239 7.942222 5.902080 0.097509 1.346985 0.10909754E+02 0.11417411E+03 1.922657 1.854753 -1.150249 2.316939 0.996084 3.649775 10.090301 0.494954 1.182466 -0.732997 0.020575 -0.019791 -0.020582 0.035194 -0.011458 0.000481 -0.003356 0.010814 0.022112 -0.016634 0.006026 0.010607 1.982014 1.874736 -0.113101 -0.354998 2.147327 0.161996 1.923977 0.000007 12 H 8.108563 8.969476 7.096013 0.098047 1.323541 0.10636055E+02 0.11019611E+03 1.881502 1.818501 -0.953840 2.412984 0.997266 3.518571 9.562402 0.507041 1.165944 -0.738309 0.015772 0.018528 0.025164 0.035004 0.001413 0.012307 -0.001260 -0.015241 -0.005689 -0.016961 0.008241 0.008720 1.932294 1.757616 0.260409 0.156091 1.859349 0.199398 2.179916 0.000003 13 H 9.554685 9.599899 5.223454 0.126775 1.124426 0.81187305E+01 0.78504232E+02 1.662937 1.570534 -1.010613 2.397505 0.998436 3.247849 8.485122 0.555985 1.139299 -0.743714 0.021401 -0.017034 0.021123 0.034559 -0.005853 0.003817 -0.016473 0.025344 -0.015677 -0.024389 0.004771 0.019618 1.713828 1.650882 -0.109913 0.131550 1.722501 -0.462672 1.768102 -0.000083 14 H 8.312995 4.094945 4.806704 0.142962 1.121802 0.80776005E+01 0.77981052E+02 1.674104 1.581619 -0.916593 2.462599 0.999003 3.094367 8.068736 0.546320 1.161322 -0.740413 0.033866 -0.002036 0.019137 0.038952 -0.008732 0.010939 0.009225 0.012380 -0.020533 -0.020714 0.004641 0.016073 1.706810 1.987515 0.004140 0.374790 1.474173 0.132859 1.658741 -0.000082 15 H 7.912683 2.369721 3.198838 0.120250 1.136411 0.82046089E+01 0.79543033E+02 1.683119 1.587848 -0.893873 2.461656 0.998957 3.195632 8.359465 0.548240 1.152369 -0.741602 0.029328 -0.029260 -0.006547 0.041942 -0.010742 0.006057 0.004139 0.012711 -0.021655 -0.014841 -0.001717 0.016558 1.725800 1.796571 -0.389707 -0.045708 1.894767 0.239086 1.486061 -0.000344 16 H 4.612311 5.566872 4.032337 0.135131 1.080839 0.77040663E+01 0.73470975E+02 1.619653 1.531118 -0.947329 2.437535 0.998795 3.138370 8.123178 0.562836 1.141113 -0.743961 -0.030202 0.019671 0.002369 0.036120 -0.010739 0.008460 0.010665 0.017838 -0.027989 -0.022681 0.003616 0.019065 1.662490 1.679448 -0.340858 -0.062202 1.810685 0.308430 1.497337 -0.000083 17 H 13.009006 10.908594 10.469435 0.113421 1.160236 0.84047652E+01 0.81826456E+02 1.692106 1.595828 -0.875318 2.462823 0.999015 3.225508 8.405071 0.553682 1.136260 -0.745576 -0.041732 -0.001487 0.004005 0.041950 0.005760 0.001853 0.009355 0.022966 -0.020199 -0.017092 0.000128 0.016964 1.731467 2.273802 -0.003649 -0.106209 1.440913 0.132485 1.479687 -0.000007 18 H 16.392665 12.507170 11.629577 0.119560 1.143173 0.83085164E+01 0.81032015E+02 1.704697 1.609051 -0.974809 2.419388 0.998540 3.261766 8.636986 0.537435 1.168550 -0.736943 0.021418 0.028724 0.026335 0.044467 0.010185 0.004917 0.009189 0.015419 -0.018625 -0.015166 -0.003738 0.018905 1.755332 1.698161 0.188939 0.127431 1.798850 0.442252 1.768984 -0.000009 19 H 6.885347 11.150632 10.001999 0.150524 1.102819 0.78751748E+01 0.75691480E+02 1.666774 1.570901 -0.936695 2.459658 0.998926 3.077804 8.058314 0.542314 1.175084 -0.736816 0.039270 0.005114 -0.005721 0.040012 0.007092 -0.001879 0.012911 0.022200 -0.022984 -0.021488 0.004307 0.017181 1.706466 2.226034 0.077624 -0.113893 1.445538 0.106143 1.447826 -0.000009 20 H 7.436835 7.339942 8.867200 0.097267 1.338878 0.10801760E+02 0.11265507E+03 1.914010 1.846062 -1.033558 2.373650 0.996815 3.586381 9.867026 0.496387 1.183121 -0.733598 0.008955 0.019587 0.027597 0.035006 0.010527 -0.003200 0.003348 0.012388 0.023781 -0.016990 0.007370 0.009620 1.969139 1.592171 0.076192 0.185965 2.142993 0.245781 2.172254 -0.000002 21 H 7.845861 6.270472 7.780271 0.096197 1.370540 0.11245305E+02 0.11834153E+03 1.936767 1.878419 -1.039936 2.369494 0.996562 3.612579 9.949501 0.494647 1.176644 -0.735384 0.025789 -0.018854 -0.015655 0.035575 0.001410 -0.009087 -0.001323 -0.000174 -0.042753 -0.017625 0.006434 0.011191 1.982218 1.961974 -0.330611 -0.237929 1.979864 0.054987 2.004818 0.000001 22 H 8.593277 3.912011 11.654919 0.116408 1.155400 0.84091755E+01 0.81929151E+02 1.693978 1.601299 -0.893798 2.457474 0.998863 3.212978 8.391865 0.549792 1.143464 -0.743954 0.036543 0.000822 0.021759 0.042539 0.008529 0.008562 -0.004874 0.016113 -0.019449 -0.015933 -0.000741 0.016674 1.731940 1.951672 -0.055197 0.407968 1.521825 -0.194825 1.722324 -0.000005 23 H 4.722204 7.942222 8.177310 0.097047 1.349312 0.10931297E+02 0.11443005E+03 1.922637 1.854748 -1.145074 2.318378 0.996078 3.653446 10.094317 0.495802 1.180129 -0.733526 -0.020635 -0.020018 0.019980 0.035011 0.011730 0.000262 0.003201 0.011092 0.021994 -0.016913 0.006352 0.010562 1.981945 1.875000 0.113307 -0.355152 2.146925 -0.161942 1.923910 -0.000000 24 H 4.823881 8.969476 6.983378 0.099373 1.317896 0.10578529E+02 0.10945226E+03 1.876382 1.813799 -0.951470 2.414915 0.997283 3.509062 9.530311 0.507601 1.166231 -0.738260 -0.015484 0.018242 -0.024678 0.034373 -0.001453 0.012721 0.001174 -0.014913 -0.005265 -0.017251 0.008469 0.008783 1.926857 1.753005 -0.259284 0.155536 1.854257 -0.198835 2.173309 0.000001 25 H 14.154259 9.599900 8.855937 0.127773 1.118055 0.80616766E+01 0.77820824E+02 1.657764 1.565945 -1.009668 2.399533 0.998490 3.235463 8.447600 0.556258 1.140667 -0.743437 -0.021919 -0.017238 -0.021617 0.035284 0.005616 0.003645 0.016230 0.025177 -0.015267 -0.024078 0.004876 0.019203 1.708333 1.645739 0.109502 0.131065 1.716932 0.460360 1.762328 -0.000002 26 H 4.619443 4.094946 9.272687 0.143956 1.118579 0.80463903E+01 0.77600409E+02 1.670816 1.578494 -0.917722 2.463083 0.998953 3.086817 8.043516 0.546924 1.161224 -0.740469 -0.033779 -0.001880 -0.019621 0.039109 0.008711 0.010803 -0.009220 0.011898 -0.020713 -0.020599 0.004778 0.015821 1.703458 1.983788 -0.004312 0.374244 1.471019 -0.132391 1.655567 -0.000003 27 H 5.019754 2.369723 10.880553 0.120931 1.132502 0.81691503E+01 0.79097405E+02 1.677503 1.583019 -0.886341 2.465275 0.999007 3.190722 8.335691 0.549913 1.150341 -0.742080 -0.029445 -0.029613 0.006691 0.042293 0.010753 0.005977 -0.003671 0.012862 -0.021279 -0.014414 -0.002179 0.016593 1.719811 1.790233 0.387231 -0.045292 1.887613 -0.237624 1.481585 -0.000010 28 H 8.320129 5.566874 10.047053 0.136420 1.072870 0.76319054E+01 0.72595736E+02 1.610062 1.522660 -0.937385 2.442658 0.998894 3.126119 8.075236 0.565229 1.139210 -0.744436 0.029871 0.019737 -0.002440 0.035886 0.010646 0.008099 -0.010674 0.017700 -0.027048 -0.022375 0.003660 0.018715 1.652355 1.669158 0.337570 -0.061624 1.799094 -0.305450 1.488815 -0.000003 29 H 9.776685 3.163386 24.548825 0.113093 1.163870 0.84396271E+01 0.82274170E+02 1.697890 1.600934 -0.881698 2.460307 0.998960 3.230732 8.432007 0.551710 1.138820 -0.744946 -0.040948 0.001601 0.004380 0.041213 -0.005458 0.001795 -0.009623 0.022724 -0.019756 -0.017232 0.000584 0.016648 1.737553 2.282822 0.003755 -0.106861 1.445429 -0.133260 1.484407 -0.000290 30 H 13.160342 1.564810 25.708967 0.118493 1.143943 0.83152195E+01 0.81112923E+02 1.705400 1.609651 -0.968955 2.421554 0.998547 3.264373 8.644432 0.537364 1.168479 -0.736962 0.021047 -0.028906 0.026364 0.044425 -0.010009 0.004736 -0.009321 0.015204 -0.017974 -0.015203 -0.003391 0.018595 1.756090 1.698779 -0.189153 0.127612 1.799722 -0.442636 1.769768 -0.000312 31 H 14.429526 2.921348 24.081390 0.148711 1.110734 0.79460710E+01 0.76545834E+02 1.674593 1.577821 -0.938515 2.457629 0.998904 3.091471 8.103821 0.541181 1.174882 -0.736832 0.039955 -0.005471 -0.004882 0.040622 -0.007072 -0.002199 -0.012897 0.021827 -0.022712 -0.021442 0.004520 0.016922 1.714676 2.237953 -0.078276 -0.114643 1.451921 -0.107002 1.454153 -0.000083 32 H 14.981018 6.732037 22.946591 0.094850 1.340203 0.10810911E+02 0.11273893E+03 1.912551 1.844626 -1.019806 2.378638 0.996885 3.590508 9.867733 0.497633 1.180281 -0.734270 0.009606 -0.020254 0.028844 0.036530 -0.010562 -0.003271 -0.003153 0.012167 0.024252 -0.016993 0.007213 0.009780 1.967609 1.590833 -0.076059 0.185742 2.141557 -0.245995 2.170437 0.000010 33 H 15.390046 7.801506 21.859662 0.095271 1.377105 0.11313032E+02 0.11923353E+03 1.942977 1.884087 -1.035819 2.370516 0.996691 3.620878 9.979971 0.493893 1.176668 -0.735377 0.025834 0.019137 -0.014982 0.035469 -0.001568 -0.009218 0.001298 0.000177 -0.043625 -0.017923 0.006358 0.011565 1.988729 1.968607 0.332480 -0.239321 1.986203 -0.055125 2.011378 0.000009 34 H 16.137464 10.159970 25.734310 0.114495 1.154167 0.83967900E+01 0.81755561E+02 1.690472 1.598311 -0.884168 2.461203 0.998867 3.214550 8.385620 0.551394 1.140881 -0.744582 0.037011 -0.000311 0.022417 0.043271 -0.008584 0.008453 0.005182 0.015605 -0.018438 -0.016040 -0.000241 0.016281 1.728229 1.947029 0.055011 0.406390 1.518983 0.194184 1.718675 -0.000202 35 H 12.266386 6.129756 22.256701 0.097510 1.346978 0.10909689E+02 0.11417326E+03 1.922651 1.854748 -1.150248 2.316940 0.996084 3.649767 10.090273 0.494955 1.182466 -0.732997 -0.020575 0.019791 0.020583 0.035194 -0.011458 0.000481 -0.003356 0.010814 0.022112 -0.016634 0.006026 0.010608 1.982007 1.874730 -0.113100 -0.354996 2.147320 0.161995 1.923972 0.000007 36 H 12.368062 5.102502 21.062768 0.098048 1.323541 0.10636058E+02 0.11019612E+03 1.881500 1.818499 -0.953841 2.412983 0.997266 3.518572 9.562397 0.507042 1.165941 -0.738310 -0.015772 -0.018527 -0.025164 0.035003 0.001413 0.012307 -0.001260 -0.015241 -0.005689 -0.016961 0.008241 0.008720 1.932291 1.757614 0.260409 0.156091 1.859346 0.199397 2.179913 0.000002 37 H 10.921940 4.472079 22.935327 0.126777 1.124418 0.81186664E+01 0.78503471E+02 1.662930 1.570528 -1.010608 2.397508 0.998436 3.247842 8.485101 0.555986 1.139300 -0.743714 -0.021401 0.017034 -0.021122 0.034559 -0.005853 0.003817 -0.016473 0.025344 -0.015677 -0.024389 0.004771 0.019618 1.713821 1.650875 -0.109911 0.131547 1.722493 -0.462669 1.768094 -0.000083 38 H 12.163630 9.977033 23.352077 0.142961 1.121799 0.80775795E+01 0.77980830E+02 1.674104 1.581620 -0.916591 2.462600 0.999003 3.094366 8.068743 0.546318 1.161326 -0.740412 -0.033866 0.002036 -0.019136 0.038952 -0.008733 0.010939 0.009224 0.012381 -0.020533 -0.020714 0.004641 0.016073 1.706809 1.987510 0.004141 0.374788 1.474175 0.132860 1.658742 -0.000082 39 H 12.563942 11.702257 24.959943 0.120234 1.136486 0.82053277E+01 0.79552253E+02 1.683246 1.587961 -0.893887 2.461650 0.998957 3.195736 8.360030 0.548194 1.152431 -0.741587 -0.029329 0.029260 0.006547 0.041943 -0.010742 0.006057 0.004141 0.012713 -0.021655 -0.014843 -0.001715 0.016558 1.725934 1.796711 -0.389751 -0.045713 1.894923 0.239119 1.486169 -0.000342 40 H 15.864314 8.505106 24.126444 0.135131 1.080836 0.77040236E+01 0.73470355E+02 1.619639 1.531105 -0.947330 2.437534 0.998795 3.138360 8.123100 0.562844 1.141099 -0.743965 0.030201 -0.019671 -0.002369 0.036120 -0.010739 0.008460 0.010665 0.017838 -0.027989 -0.022681 0.003616 0.019065 1.662476 1.679438 -0.340857 -0.062202 1.810668 0.308423 1.497322 -0.000084 41 H 7.467619 3.163384 17.689346 0.113426 1.160228 0.84046873E+01 0.81825410E+02 1.692086 1.595811 -0.875324 2.462818 0.999015 3.225503 8.405010 0.553690 1.136246 -0.745579 0.041732 0.001487 -0.004004 0.041950 0.005760 0.001854 0.009354 0.022966 -0.020199 -0.017092 0.000127 0.016965 1.731447 2.273770 -0.003649 -0.106207 1.440898 0.132482 1.479671 -0.000007 42 H 4.083960 1.564808 16.529204 0.119562 1.143164 0.83084330E+01 0.81030978E+02 1.704687 1.609042 -0.974803 2.419393 0.998540 3.261747 8.636917 0.537437 1.168549 -0.736944 -0.021417 -0.028724 -0.026335 0.044467 0.010184 0.004917 0.009189 0.015418 -0.018624 -0.015167 -0.003738 0.018904 1.755321 1.698151 0.188938 0.127430 1.798840 0.442248 1.768974 -0.000010 43 H 13.591278 2.921346 18.156782 0.150528 1.102806 0.78750554E+01 0.75689953E+02 1.666750 1.570881 -0.936692 2.459660 0.998926 3.077788 8.058220 0.542322 1.175071 -0.736819 -0.039269 -0.005114 0.005721 0.040012 0.007092 -0.001879 0.012910 0.022200 -0.022984 -0.021488 0.004307 0.017181 1.706441 2.225998 0.077622 -0.113890 1.445519 0.106140 1.447807 -0.000009 44 H 13.039790 6.732036 19.291581 0.097267 1.338880 0.10801779E+02 0.11265532E+03 1.914011 1.846063 -1.033559 2.373650 0.996815 3.586384 9.867035 0.496387 1.183120 -0.733599 -0.008955 -0.019587 -0.027596 0.035006 0.010527 -0.003200 0.003348 0.012387 0.023782 -0.016990 0.007370 0.009620 1.969141 1.592171 0.076192 0.185965 2.142995 0.245781 2.172256 -0.000002 45 H 12.630764 7.801506 20.378510 0.096197 1.370540 0.11245312E+02 0.11834167E+03 1.936770 1.878422 -1.039936 2.369495 0.996562 3.612580 9.949517 0.494645 1.176647 -0.735383 -0.025789 0.018854 0.015655 0.035576 0.001410 -0.009088 -0.001322 -0.000174 -0.042753 -0.017625 0.006434 0.011191 1.982222 1.961977 -0.330612 -0.237930 1.979868 0.054987 2.004821 0.000001 46 H 11.883348 10.159967 16.503862 0.116406 1.155414 0.84093038E+01 0.81930832E+02 1.694004 1.601322 -0.893795 2.457477 0.998863 3.212987 8.391950 0.549782 1.143479 -0.743950 -0.036543 -0.000822 -0.021759 0.042539 0.008528 0.008562 -0.004875 0.016112 -0.019448 -0.015933 -0.000741 0.016674 1.731968 1.951705 -0.055199 0.407979 1.521847 -0.194830 1.722352 -0.000005 47 H 15.754421 6.129756 19.981471 0.097048 1.349310 0.10931280E+02 0.11442982E+03 1.922635 1.854746 -1.145074 2.318378 0.996078 3.653443 10.094306 0.495802 1.180129 -0.733526 0.020635 0.020018 -0.019980 0.035011 0.011730 0.000263 0.003201 0.011092 0.021994 -0.016913 0.006352 0.010562 1.981943 1.874999 0.113307 -0.355151 2.146922 -0.161941 1.923908 -0.000001 48 H 15.652744 5.102502 21.175403 0.099375 1.317881 0.10578375E+02 0.10945025E+03 1.876366 1.813785 -0.951463 2.414919 0.997283 3.509047 9.530250 0.507603 1.166229 -0.738260 0.015484 -0.018242 0.024678 0.034374 -0.001453 0.012722 0.001174 -0.014912 -0.005265 -0.017251 0.008468 0.008783 1.926841 1.752991 -0.259281 0.155534 1.854241 -0.198833 2.173289 0.000001 49 H 6.322366 4.472078 19.302844 0.127775 1.118048 0.80616160E+01 0.77820086E+02 1.657757 1.565939 -1.009661 2.399536 0.998490 3.235452 8.447561 0.556260 1.140667 -0.743438 0.021919 0.017238 0.021617 0.035284 0.005616 0.003646 0.016230 0.025177 -0.015267 -0.024078 0.004876 0.019203 1.708325 1.645732 0.109502 0.131064 1.716924 0.460356 1.762320 -0.000002 50 H 15.857182 9.977032 18.886094 0.143954 1.118588 0.80464741E+01 0.77601450E+02 1.670829 1.578506 -0.917724 2.463081 0.998953 3.086827 8.043565 0.546920 1.161229 -0.740467 0.033779 0.001880 0.019621 0.039109 0.008711 0.010803 -0.009220 0.011898 -0.020713 -0.020599 0.004778 0.015821 1.703472 1.983806 -0.004312 0.374249 1.471029 -0.132393 1.655580 -0.000004 51 H 15.456871 11.702255 17.278228 0.120933 1.132503 0.81691583E+01 0.79097412E+02 1.677494 1.583011 -0.886351 2.465268 0.999007 3.190729 8.335675 0.549920 1.150328 -0.742083 0.029446 0.029612 -0.006691 0.042293 0.010753 0.005977 -0.003670 0.012863 -0.021278 -0.014413 -0.002179 0.016593 1.719801 1.790224 0.387228 -0.045291 1.887601 -0.237622 1.481578 -0.000009 52 H 12.156496 8.505104 18.111728 0.136419 1.072879 0.76319890E+01 0.72596768E+02 1.610075 1.522671 -0.937389 2.442656 0.998894 3.126133 8.075299 0.565224 1.139215 -0.744435 -0.029871 -0.019737 0.002440 0.035886 0.010646 0.008099 -0.010673 0.017700 -0.027048 -0.022375 0.003660 0.018715 1.652369 1.669171 0.337574 -0.061625 1.799109 -0.305455 1.488827 -0.000003 53 C 9.773595 10.970509 3.669089 -0.069725 34.892308 0.40967389E+03 0.95090545E+04 9.384147 6.815523 -0.027890 1.964155 0.999633 28.939968 83.227671 0.620606 0.425198 -1.056479 -0.035507 -0.015112 0.021217 0.044037 0.002391 -0.009453 0.001398 0.056106 -0.036068 -0.022505 -0.013497 0.036002 11.775699 10.819273 2.039115 -2.759034 11.563366 -7.239732 12.944458 0.000269 54 C 9.127616 11.806102 2.863748 -0.035195 37.473148 0.39876762E+03 0.91200356E+04 9.736167 6.606306 -0.004788 2.011275 0.999240 26.751963 74.388362 0.652530 0.410420 -1.074470 -0.015732 -0.018191 0.018436 0.030303 -0.002523 -0.000300 0.003872 0.013710 -0.015786 -0.008766 -0.001236 0.010002 13.305846 12.066121 3.245224 -4.508584 12.769416 -8.738753 15.082002 -0.013326 55 C 7.769782 11.902073 2.990463 -0.098533 36.223340 0.46552862E+03 0.11144611E+05 9.647453 7.282487 -0.026400 1.951036 0.999558 30.070335 87.523192 0.598885 0.427213 -1.056344 0.008089 -0.020512 0.022206 0.031293 -0.023659 0.016143 -0.026279 -0.012091 0.006633 -0.026653 -0.018585 0.045238 11.871299 13.185772 2.672081 -4.066827 10.527430 -5.962272 11.900694 -0.000487 56 C 6.968701 11.071827 3.973204 -0.240197 39.268188 0.50927398E+03 0.12409136E+05 9.960617 7.469588 0.000265 1.949252 0.999704 31.326529 90.560634 0.611847 0.410840 -1.071835 -0.010414 0.028603 -0.015899 0.034342 -0.004095 -0.020700 -0.033872 0.076365 -0.062015 -0.060980 0.006365 0.054615 12.244372 11.926638 1.195868 -2.501931 12.159823 -6.945855 12.646655 -0.000976 57 C 9.779161 12.676313 1.847498 0.619479 22.769896 0.24198897E+03 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0.356714 -1.138640 -0.018384 -0.006797 0.005598 0.020384 -0.024361 -0.019293 -0.049438 0.020779 -0.015328 -0.067781 0.024319 0.043462 8.983191 10.905794 -2.298066 -3.429938 7.235377 2.409175 8.808401 0.000045 139 O 14.283323 13.087218 15.624463 -0.539892 32.185901 0.49631260E+03 0.11695311E+05 8.054903 6.847490 0.384242 2.161226 0.999073 27.577491 71.776882 0.733687 0.354274 -1.142736 -0.013399 -0.017593 0.000764 0.022127 0.022243 -0.046978 0.009128 -0.055024 -0.036970 -0.069038 0.025508 0.043529 9.355287 6.724218 1.206434 -0.329457 12.550815 -4.362950 8.790828 0.000046 140 O 12.310251 12.169725 15.104370 -0.531388 32.041805 0.48264761E+03 0.11313900E+05 8.064461 6.784265 0.349652 2.153954 0.998987 27.426794 71.604521 0.730663 0.357608 -1.138078 0.016954 -0.000083 0.008486 0.018959 -0.047994 0.009719 0.030664 0.038114 0.091035 -0.075827 0.028989 0.046838 9.428486 8.340817 -2.091184 3.333984 9.086719 -3.896744 10.857921 -0.000055 141 O 14.490881 4.627714 19.626107 -0.200651 32.454093 0.34841506E+03 0.74942409E+04 8.296531 5.729549 0.319203 2.230255 0.998882 22.501713 55.446794 0.805935 0.353326 -1.146695 0.168751 0.043163 0.032157 0.177127 0.011904 -0.002305 0.150152 -0.083377 0.067595 -0.125104 -0.051785 0.176889 11.747354 7.493365 -3.502001 -3.864898 13.899926 8.831276 13.848771 0.000001 142 O 14.408548 8.157808 19.552894 -0.205082 32.039858 0.35231632E+03 0.75997711E+04 8.220334 5.764358 0.391456 2.251450 0.999120 22.610441 55.805887 0.802857 0.353672 -1.146341 -0.171372 -0.020126 -0.032683 0.175617 0.074074 -0.031027 -0.124993 -0.078580 -0.039671 -0.119399 -0.054561 0.173960 11.441627 5.735666 0.852506 -0.478162 15.338553 -9.139210 13.250662 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -1.972567 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= 537766 The rms potential error without charges in kcal/mol is= 4.96202 The rms potential error with partial charges in kcal/mol is= 0.85974 The RRMSE value at monopole order= 0.17326 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.86914 The RRMSE value at monopole order with cloud penetration is= 0.17516 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.38516 The RRMSE value at dipole order= 0.07762 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.38027 The RRMSE value at dipole order with cloud penetration= 0.07664 ****************************************************** 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.