240 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 21.049000 0.000000 0.000000 }, { -0.000037 21.049000 0.000000 }, { -10.524326 -10.524344 28.939100 }] Cu 11.576832 11.275851 20.816473 0.913990 Cu 9.472355 9.773373 20.816473 0.915339 Cu 0.751256 9.472295 6.346923 0.913958 Cu -0.751225 11.576774 6.346923 0.913856 Cu 1.052344 9.773383 22.592177 0.913776 Cu -1.052138 11.275861 22.592177 0.913669 Cu 0.751281 1.052283 8.122627 0.914005 Cu -0.751193 -1.052196 8.122627 0.912499 H 8.457547 14.176586 15.650265 0.151535 H 9.217428 13.629323 17.681790 0.145126 H 3.250050 11.972777 19.713315 0.116144 H 5.220230 12.661074 18.590478 0.119603 H 2.911133 15.172203 15.522933 0.111965 H 1.791338 14.267106 17.340309 0.122584 H 1.039901 13.412527 19.290804 0.143524 H 7.057805 12.046440 18.000120 0.113821 H 12.591584 6.872583 15.650265 0.150801 H 11.831725 7.419868 17.681790 0.143866 H -3.249876 9.076435 19.713315 0.115058 H -5.220067 8.388127 18.590478 0.119743 H -2.911004 5.876964 15.522933 0.112789 H -1.791189 6.782081 17.340309 0.122914 H -1.039730 7.636681 19.290804 0.144505 H 13.991351 9.002754 18.000120 0.115238 H 3.651986 12.591518 1.180715 0.150914 H 3.104724 11.831660 3.212240 0.143835 H 1.448168 17.799063 5.243765 0.116169 H 2.136468 15.828870 4.120928 0.120043 H 4.647593 18.137929 1.053383 0.110519 H 3.742494 19.257746 2.870759 0.124183 H 2.887951 -1.039795 4.821254 0.141619 H 1.521837 13.991289 3.530570 0.114843 H 17.396990 8.457495 1.180715 0.151145 H 17.944274 9.217374 3.212240 0.144547 H -1.448149 3.249994 5.243765 0.115824 H 18.912539 5.220174 4.120928 0.121101 H 16.401381 2.911082 1.053383 0.112891 H 17.306500 1.791285 2.870759 0.122460 H 18.161101 1.039847 4.821254 0.142198 H 19.527164 7.057749 3.530570 0.116093 H -2.066875 6.872648 27.758385 0.150945 H -1.307018 7.419911 25.726860 0.143845 H -7.274423 9.076457 23.695335 0.116043 H -5.304229 8.388160 24.818172 0.119908 H -7.613284 5.877031 27.885717 0.110639 H -8.733102 6.782128 26.068341 0.124049 H 11.564437 7.636707 24.117846 0.142398 H -3.466650 9.002794 25.408530 0.114761 H 2.067173 -6.872349 27.758385 0.151168 H 1.307294 -7.419634 25.726860 0.144556 H 7.274641 11.972799 23.695335 0.115685 H 5.304496 -8.387893 24.818172 0.120961 H 7.613583 -5.876730 27.885717 0.113009 H 8.733382 -6.781847 26.068341 0.122317 H 9.484822 -7.636447 24.117846 0.143003 H 3.466923 -9.002520 25.408530 0.116007 H 3.652077 -2.066940 13.288835 0.150879 H 3.104790 -1.307082 11.257310 0.143520 H 1.448197 13.774515 9.225785 0.115185 H 2.136501 15.744708 10.348622 0.119944 H 4.647668 13.435649 13.416167 0.112737 H 3.742553 12.315832 11.598791 0.122903 H 2.887954 11.564373 9.648296 0.144494 H 1.521908 -3.466711 10.938980 0.115577 H -3.651934 2.067083 13.288835 0.151632 H -3.104669 1.307204 11.257310 0.144791 H -1.448134 7.274584 9.225785 0.116272 H -2.136427 5.304404 10.348622 0.119813 H -4.647560 7.613496 13.416167 0.111916 H -3.742465 8.733293 11.598791 0.122574 H -2.887888 9.484731 9.648296 0.143514 H -1.521790 3.466829 10.938980 0.114162 C 1.067275 11.972783 20.708820 0.676446 C 6.866250 13.646157 16.797990 0.099180 C 7.527182 14.271307 15.745764 -0.229504 C 6.809405 15.037486 14.833604 0.294319 C 5.434906 15.178515 14.973669 -0.004813 C 4.776079 14.553365 16.025316 0.036863 C 5.491751 13.787186 16.937476 0.050702 C 9.383726 11.953830 19.059291 0.647479 C 8.712255 12.919973 18.036005 -0.209937 C 2.732242 12.625294 19.273441 -0.055642 C 4.759252 13.204135 17.979284 -0.190405 C 3.424746 13.374632 18.156391 0.132584 C 3.393160 14.690184 16.168854 -0.100625 C 2.715389 14.134496 17.236707 -0.145857 C 1.587178 12.755800 19.683218 -0.224496 C 7.535614 12.785258 17.668478 -0.076472 C -1.067089 9.076440 20.708820 0.678442 C 14.182893 7.403024 16.797990 0.098504 C 13.521950 6.777863 15.745764 -0.227425 C 14.239718 6.011674 14.833604 0.294041 C -5.434782 5.870647 14.973669 -0.006140 C -4.775943 6.495808 16.025316 0.035819 C -5.491606 7.261996 16.937476 0.052330 C 11.665442 9.095376 19.059291 0.642482 C 12.336902 8.129221 18.036005 -0.206202 C -2.732071 8.423914 19.273441 -0.053890 C -4.759096 7.845059 17.979284 -0.191165 C -3.424588 7.674563 18.156391 0.134277 C -3.393023 6.358990 16.168854 -0.101699 C -2.715241 6.914689 17.236707 -0.145991 C -1.587003 8.293412 19.683218 -0.228093 C 13.513538 8.263933 17.668478 -0.080023 C 1.448207 -1.067151 6.239270 0.678823 C 3.121554 14.182829 2.328440 0.097228 C 3.746705 13.521884 1.276214 -0.227760 C 4.512883 14.239650 0.364054 0.294998 C 4.653909 15.614151 0.504119 -0.005884 C 4.028758 16.272990 1.555766 0.034134 C 3.262581 15.557329 2.467926 0.052149 C 1.429231 11.665381 4.589741 0.640684 C 2.395374 12.336838 3.566455 -0.206243 C 2.100684 18.316866 4.803891 -0.056317 C 2.679528 16.289840 3.509734 -0.191490 C 2.850023 17.624348 3.686841 0.135418 C 4.165575 17.655910 1.699304 -0.098064 C 3.609886 18.333694 2.767157 -0.147522 C 2.231225 -1.587066 5.213668 -0.223135 C 2.260656 13.513475 3.198928 -0.078547 C -1.448140 1.067218 6.239270 0.677231 C 17.927434 6.866196 2.328440 0.098926 C 17.302272 7.527129 1.276214 -0.228265 C 16.536084 6.809353 0.364054 0.294036 C 16.395059 5.434855 0.504119 -0.005836 C 17.020221 4.776026 1.555766 0.036848 C 17.786409 5.491697 2.467926 0.049944 C -1.429219 9.383669 4.589741 0.644041 C 18.653628 8.712200 3.566455 -0.207305 C 18.948331 2.732186 4.803891 -0.057309 C 18.369473 4.759198 3.509734 -0.193020 C 18.198979 3.424692 3.686841 0.135338 C 16.883406 3.393108 1.699304 -0.103226 C 17.439107 2.715336 2.767157 -0.143726 C 18.817831 1.587123 5.213668 -0.222087 C 18.788341 7.535559 3.198928 -0.079835 C 11.591790 9.076451 22.699830 0.679433 C -3.658186 7.403077 26.610660 0.097119 C -2.997241 6.777927 27.662886 -0.227468 C -3.715006 6.011748 28.575046 0.294916 C -5.089506 5.870719 28.434981 -0.005648 C -5.748346 6.495869 27.383334 0.034247 C -5.032686 7.262048 26.471174 0.052203 C -1.140741 9.095404 24.349359 0.640701 C -1.812197 8.129261 25.372645 -0.206238 C -7.792225 8.423940 24.135209 -0.054316 C -5.765198 7.845099 25.429366 -0.191440 C -7.099706 7.674602 25.252259 0.134463 C -7.131266 6.359050 27.239796 -0.097777 C -7.809051 6.914738 26.171943 -0.147663 C 12.111708 8.293434 23.725432 -0.226347 C -2.988834 8.263976 25.740172 -0.078641 C 9.457417 11.972794 22.699830 0.677831 C 3.658472 -7.402790 26.610660 0.098804 C 2.997538 -6.777629 27.662886 -0.227966 C 3.715313 -6.011440 28.575046 0.293942 C 5.089811 -5.870413 28.434981 -0.005649 C 5.748640 -6.495574 27.383334 0.036967 C 5.032971 -7.261762 26.471174 0.049996 C 1.140966 11.953858 24.349359 0.644058 C 1.812470 -8.128987 25.372645 -0.207311 C 7.792484 -8.423680 24.135209 -0.055354 C 5.765472 -7.844825 25.429366 -0.192980 C 7.099977 -7.674329 25.252259 0.134364 C 7.131559 -6.358756 27.239796 -0.102970 C 7.809332 -6.914455 26.171943 -0.143867 C 8.937547 -8.293178 23.725432 -0.225225 C 2.989111 -8.263699 25.740172 -0.079925 C 1.448195 11.591729 8.230280 0.678423 C 3.121638 -3.658251 12.141110 0.098901 C 3.746798 -2.997306 13.193336 -0.227495 C 4.512988 -3.715072 14.105496 0.294114 C 4.654018 -5.089573 13.965431 -0.006237 C 4.028821 15.300588 12.913784 0.035825 C 3.262631 16.016249 12.001624 0.052365 C 1.429282 -1.140803 9.879809 0.641804 C 2.395438 -1.812260 10.903095 -0.203025 C 2.100719 13.256712 9.665659 -0.053800 C 2.679570 15.283738 10.959816 -0.190915 C 2.850068 13.949230 10.782709 0.134333 C 4.165641 13.917668 12.770246 -0.101815 C 3.609943 13.239884 11.702393 -0.146004 C 2.231222 12.111644 9.255882 -0.228073 C 2.260728 -2.988897 11.270622 -0.080894 C -1.448144 9.457360 8.230280 0.676427 C -3.121508 3.658382 12.141110 0.099589 C -3.746656 2.997449 13.193336 -0.229769 C -4.512836 3.715225 14.105496 0.294410 C -4.653868 5.089723 13.965431 -0.004745 C -4.028719 5.748552 12.913784 0.036824 C -3.262539 5.032881 12.001624 0.050775 C -1.429176 1.140909 9.879809 0.646811 C -2.395321 1.812378 10.903095 -0.206745 C -2.100652 7.792392 9.665659 -0.055550 C -2.679489 5.765380 10.959816 -0.190166 C -2.849989 7.099886 10.782709 0.132662 C -4.165541 7.131470 12.770246 -0.100697 C -3.609854 7.809242 11.702393 -0.145891 C -2.231160 8.937455 9.255882 -0.224467 C -2.260607 2.989019 11.270622 -0.077336 O 10.589835 12.379022 19.507269 -0.590623 O 1.721903 11.012952 21.295126 -0.597616 O -0.098838 12.160121 21.145222 -0.556387 O 8.884868 10.935060 19.397300 -0.510457 O 7.501911 15.656321 13.868774 -0.381374 O 10.459338 8.670188 19.507269 -0.589558 O -1.721711 10.036278 21.295126 -0.597419 O 0.099028 8.889107 21.145222 -0.556812 O 12.164304 10.114149 19.397300 -0.507684 O 13.547201 5.392829 13.868774 -0.381283 O 1.854426 10.459275 5.037719 -0.588464 O 0.488377 -1.721771 6.825576 -0.601117 O 1.635543 0.098966 6.675672 -0.562795 O 0.410461 12.164244 4.927750 -0.506539 O -5.392607 3.022789 28.338324 -0.381740 O -1.854408 10.589779 5.037719 -0.590455 O -0.488303 1.721845 6.825576 -0.601640 O -1.635471 -0.098894 6.675672 -0.560856 O -0.410445 8.884809 4.927750 -0.507725 O 5.392911 -3.022484 28.338324 -0.381236 O 0.065365 8.670212 23.901381 -0.588578 O 12.246409 10.036282 22.113524 -0.597392 O 10.425674 8.889113 22.263428 -0.558512 O -1.639606 10.114174 24.011350 -0.506707 O 7.501839 15.917257 0.600776 -0.381326 O -0.065108 -8.669954 23.901381 -0.590566 O 8.802791 11.012956 22.113524 -0.597509 O 10.623529 12.160127 22.263428 -0.556977 O 1.639827 10.935085 24.011350 -0.507897 O 13.547131 5.131749 0.600776 -0.380848 O 1.854467 0.065303 9.431831 -0.590686 O 0.488356 12.246349 7.643974 -0.597153 O 1.635531 10.425612 7.793878 -0.556720 O 0.410510 -1.639666 9.541800 -0.507625 O 5.131832 -3.022555 15.070326 -0.381306 O -1.854366 -0.065201 9.431831 -0.591880 O -0.488311 8.802733 7.643974 -0.597347 O -1.635484 10.623472 7.793878 -0.556297 O -0.410407 1.639769 9.541800 -0.510367 O -5.131671 3.022718 15.070326 -0.381640 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 11.576832 11.275851 20.816473 0.913990 48.299065 0.71340321E+03 0.17801456E+05 11.606792 9.250731 1.068262 2.289639 0.996154 38.993158 93.623619 0.545679 0.449830 -1.113139 0.115125 0.084071 0.011196 0.142993 -0.090958 -0.008604 -0.000354 -0.072715 0.203600 -0.132156 0.061105 0.071052 15.670401 14.044724 -6.593070 -0.593807 14.028251 0.119148 18.938227 -0.788393 2 Cu 9.472355 9.773373 20.816473 0.915339 48.217058 0.71192885E+03 0.17755199E+05 11.594128 9.241297 1.062485 2.288609 0.996172 38.957546 93.508333 0.545955 0.449843 -1.113149 -0.113670 -0.083504 0.011253 0.141493 -0.090537 0.008669 0.000871 -0.071822 0.202290 -0.131409 0.061091 0.070318 15.651901 14.028230 -6.584220 0.593833 14.011461 -0.119828 18.916013 -0.788474 3 Cu 0.751256 9.472295 6.346923 0.913958 48.300434 0.71350113E+03 0.17804618E+05 11.607364 9.251811 1.071658 2.290614 0.996250 38.993518 93.628212 0.545605 0.449873 -1.113106 0.084698 -0.114267 0.011029 0.142662 0.091050 -0.000594 0.008574 0.071058 0.199758 -0.131307 0.061145 0.070163 15.670063 14.027743 6.592622 0.115782 14.046098 0.590115 18.936349 0.922090 4 Cu -0.751225 11.576774 6.346923 0.913856 48.339618 0.71417238E+03 0.17826145E+05 11.615316 9.257690 1.068075 2.289490 0.996207 39.000350 93.667235 0.545278 0.450022 -1.112977 -0.083876 0.114826 0.010989 0.142622 0.090818 0.000223 -0.009034 0.071670 0.199550 -0.131182 0.060548 0.070634 15.681491 14.037487 6.598423 -0.116574 14.056953 -0.591680 18.950033 0.922111 5 Cu 1.052344 9.773383 22.592177 0.913776 48.337695 0.71408255E+03 0.17823163E+05 11.614332 9.256428 1.070260 2.290102 0.996243 39.001589 93.665200 0.545381 0.449956 -1.113029 0.114071 -0.084573 -0.011028 0.142430 0.091127 0.008578 -0.000604 -0.071197 0.200032 -0.131451 0.061219 0.070232 15.681710 14.055250 6.598247 0.590649 14.038007 0.115700 18.951874 0.923272 6 Cu -1.052138 11.275861 22.592177 0.913669 48.377160 0.71475943E+03 0.17844872E+05 11.622328 9.262342 1.066733 2.288991 0.996200 39.008547 93.704642 0.545054 0.450104 -1.112901 -0.114635 0.083755 -0.010987 0.142396 0.090894 -0.009038 0.000232 -0.071807 0.199820 -0.131323 0.060620 0.070703 15.693200 14.066177 6.604084 -0.592189 14.047798 -0.116459 18.965626 0.923291 7 Cu 0.751281 1.052283 8.122627 0.914005 48.516977 0.71660395E+03 0.17905395E+05 11.653964 9.281737 1.045197 2.283344 0.996039 39.005030 93.784376 0.543739 0.450828 -1.112271 0.082366 0.111729 -0.011824 0.139310 -0.090925 0.001033 0.008304 0.073105 0.203436 -0.132181 0.061805 0.070376 15.745812 14.092896 -6.631457 -0.117808 14.111871 0.599275 19.032668 -0.761568 8 Cu -0.751193 -1.052196 8.122627 0.912499 48.608289 0.71825374E+03 0.17957297E+05 11.668232 9.292428 1.051040 2.284352 0.996021 39.043875 93.911855 0.543414 0.450829 -1.112248 -0.082939 -0.113166 -0.011670 0.140789 -0.091329 -0.000552 -0.008262 0.074015 0.204702 -0.132914 0.061831 0.071083 15.766601 14.111598 -6.641396 0.117154 14.130636 -0.599390 19.057568 0.891052 9 H 8.457547 14.176586 15.650265 0.151535 1.200084 0.87093699E+01 0.86233514E+02 1.801976 1.678901 -1.096636 2.386964 0.997361 3.199557 8.629434 0.509709 1.213653 -0.727582 0.034961 -0.001423 -0.005216 0.035376 -0.004622 -0.001647 -0.001288 0.017828 -0.021834 -0.008587 -0.005174 0.013761 1.891664 2.547820 -0.194149 0.033682 1.483129 -0.158013 1.644045 -0.000331 10 H 9.217428 13.629323 17.681790 0.145126 1.092217 0.81010756E+01 0.78357810E+02 1.649324 1.583849 -0.984029 2.432238 0.998537 3.135223 8.215045 0.545319 1.161225 -0.739546 0.013920 0.026424 -0.016272 0.034012 0.005549 -0.000079 -0.007332 -0.000955 -0.017069 -0.010399 -0.000088 0.010487 1.686680 1.788103 0.187081 0.040908 1.688866 -0.288037 1.583072 -0.000787 11 H 3.250050 11.972777 19.713315 0.116144 1.192516 0.91616044E+01 0.91581910E+02 1.754966 1.686786 -1.095472 2.360327 0.997091 3.387432 9.087329 0.526124 1.164608 -0.737408 0.013594 -0.026192 0.020746 0.036073 -0.007351 0.002903 -0.002068 0.006376 -0.015623 -0.006002 -0.005379 0.011381 1.803348 1.892841 -0.131187 -0.027769 1.716243 -0.373793 1.800960 0.000393 12 H 5.220230 12.661074 18.590478 0.119603 1.114250 0.80318128E+01 0.77884475E+02 1.686388 1.587604 -1.031053 2.388918 0.998040 3.324248 8.855533 0.536743 1.176798 -0.733650 0.016124 -0.020342 0.024398 0.035624 -0.003034 0.001620 -0.012453 0.000097 0.012828 -0.012028 -0.002478 0.014506 1.758909 1.953891 -0.230641 0.156082 1.529359 -0.358592 1.793476 -0.000601 13 H 2.911133 15.172203 15.522933 0.111965 1.244131 0.90800888E+01 0.90977787E+02 1.840019 1.707752 -0.979170 2.410188 0.998312 3.421589 9.327310 0.507540 1.204456 -0.727910 -0.027096 0.021081 -0.022976 0.041310 -0.009797 0.007381 -0.008328 0.024432 -0.018234 -0.016437 -0.005714 0.022151 1.973749 1.749949 -0.230382 0.275149 1.786047 -0.591489 2.385251 0.002724 14 H 1.791338 14.267106 17.340309 0.122584 1.107833 0.78176165E+01 0.74499234E+02 1.621438 1.523415 -0.816250 2.494983 0.999489 3.105091 7.919687 0.577345 1.113251 -0.751867 -0.036348 0.008576 0.002746 0.037447 -0.007241 0.000309 -0.011708 0.021366 -0.003639 -0.019284 0.004549 0.014735 1.662433 2.134645 -0.041875 -0.213893 1.333834 -0.119618 1.518820 -0.000860 15 H 1.039901 13.412527 19.290804 0.143524 1.109195 0.81719440E+01 0.79212317E+02 1.667873 1.591926 -0.940317 2.449722 0.998763 3.140678 8.237021 0.543359 1.162925 -0.739306 -0.011216 0.021346 -0.012698 0.027253 -0.006554 -0.000827 -0.008661 -0.000712 -0.009797 -0.011486 0.000467 0.011019 1.698926 1.710612 -0.202333 0.019149 1.708735 -0.345792 1.677431 0.000960 16 H 7.057805 12.046440 18.000120 0.113821 1.170401 0.88800055E+01 0.88148395E+02 1.737679 1.664411 -1.032414 2.388140 0.997368 3.379496 9.058386 0.527431 1.169875 -0.735979 -0.011314 -0.030961 0.010559 0.034614 0.008492 0.000466 -0.004532 -0.006447 -0.016085 -0.009136 -0.003320 0.012456 1.784794 1.959112 0.081115 0.015410 1.823534 -0.313845 1.571735 -0.000459 17 H 12.591584 6.872583 15.650265 0.150801 1.204157 0.87449212E+01 0.86668505E+02 1.805525 1.681906 -1.097008 2.386128 0.997415 3.204786 8.645972 0.509474 1.213051 -0.727716 -0.035327 0.001230 -0.005231 0.035733 -0.004602 0.001761 0.001366 0.017995 -0.021870 -0.008719 -0.005125 0.013844 1.895539 2.554159 -0.194875 -0.033781 1.485524 0.158463 1.646934 -0.000331 18 H 11.831725 7.419868 17.681790 0.143866 1.100965 0.81812493E+01 0.79328295E+02 1.658072 1.591590 -0.987346 2.429416 0.998481 3.147164 8.256466 0.544031 1.161112 -0.739565 -0.013463 -0.026353 -0.016624 0.033943 0.005845 0.000317 0.007440 -0.000821 -0.018166 -0.010679 -0.000296 0.010975 1.695773 1.798048 0.189278 -0.040888 1.698283 0.290846 1.590988 -0.000790 19 H -3.249876 9.076435 19.713315 0.115058 1.192461 0.91559659E+01 0.91459967E+02 1.749917 1.682196 -1.077365 2.366169 0.997266 3.389690 9.073431 0.529052 1.158992 -0.738716 -0.013869 0.026453 0.020865 0.036434 -0.007383 -0.002843 0.002154 0.006268 -0.015729 -0.006077 -0.005326 0.011403 1.797897 1.886992 -0.130906 0.027258 1.711363 0.372016 1.795336 0.000394 20 H -5.220067 8.388127 18.590478 0.119743 1.115407 0.80427715E+01 0.78024738E+02 1.688288 1.589253 -1.032449 2.387953 0.998013 3.325835 8.864440 0.536127 1.177638 -0.733449 -0.015623 0.020398 0.024587 0.035562 -0.002951 -0.001730 0.012372 0.000242 0.011691 -0.011973 -0.002300 0.014273 1.760965 1.956314 -0.231107 -0.156431 1.531010 0.359259 1.795570 -0.000600 21 H -2.911004 5.876964 15.522933 0.112789 1.240392 0.90489119E+01 0.90602668E+02 1.837874 1.706053 -0.979967 2.410667 0.998278 3.416278 9.314707 0.507156 1.206202 -0.727525 0.026853 -0.020820 -0.022724 0.040877 -0.009677 -0.007191 0.008473 0.024325 -0.018715 -0.016540 -0.005480 0.022021 1.971225 1.748123 -0.229783 -0.274325 1.783879 0.589975 2.381674 0.002710 22 H -1.791189 6.782081 17.340309 0.122914 1.107090 0.78090003E+01 0.74375860E+02 1.618138 1.520462 -0.809957 2.496932 0.999529 3.106104 7.912860 0.579272 1.110163 -0.752599 0.036294 -0.008353 0.002750 0.037344 -0.007298 -0.000490 0.011761 0.021455 -0.003710 -0.019339 0.004420 0.014919 1.659005 2.129834 -0.041761 0.213238 1.331410 0.119189 1.515771 -0.000865 23 H -1.039730 7.636681 19.290804 0.144505 1.105973 0.81445391E+01 0.78894854E+02 1.666222 1.590561 -0.940658 2.450363 0.998776 3.135212 8.224906 0.542823 1.164838 -0.738867 0.011048 -0.021282 -0.012471 0.027028 -0.006310 0.000853 0.008832 -0.000435 -0.010011 -0.011591 0.000679 0.010912 1.697237 1.708946 -0.201694 -0.018874 1.706886 0.345059 1.675879 0.000958 24 H 13.991351 9.002754 18.000120 0.115238 1.166717 0.88492560E+01 0.87801985E+02 1.737473 1.664325 -1.041915 2.385725 0.997297 3.373346 9.051554 0.525905 1.173819 -0.735067 0.011569 0.031168 0.009949 0.034702 0.008069 -0.000284 0.004308 -0.006152 -0.015162 -0.008561 -0.003296 0.011857 1.784730 1.959321 0.080484 -0.015842 1.823016 0.313581 1.571852 -0.000458 25 H 3.651986 12.591518 1.180715 0.150914 1.204361 0.87480330E+01 0.86723896E+02 1.807526 1.683642 -1.104991 2.383300 0.997307 3.204370 8.651560 0.508461 1.215123 -0.727265 -0.001411 -0.035380 -0.005064 0.035768 0.004523 -0.001371 0.001805 -0.017898 -0.021783 -0.008692 -0.005065 0.013757 1.897773 1.487098 0.195190 -0.158801 2.557441 -0.033843 1.648780 -0.000320 26 H 3.104724 11.831660 3.212240 0.143835 1.096171 0.81363088E+01 0.78778492E+02 1.652849 1.586921 -0.980859 2.432802 0.998551 3.140790 8.231916 0.545019 1.160685 -0.739684 0.026428 -0.014007 -0.016173 0.034003 -0.005653 -0.007470 0.000096 0.000867 -0.017472 -0.010615 -0.000067 0.010682 1.690339 1.692751 -0.188106 -0.289271 1.792030 -0.040813 1.586237 0.000868 27 H 1.448168 17.799063 5.243765 0.116169 1.197744 0.92125798E+01 0.92222305E+02 1.759817 1.691168 -1.097805 2.357961 0.997114 3.396940 9.120275 0.525567 1.164189 -0.737451 -0.025915 -0.013809 0.020633 0.035888 0.007256 -0.002048 -0.002877 -0.006534 -0.016304 -0.006198 -0.005215 0.011413 1.808551 1.720838 0.131518 -0.375407 1.898667 0.028281 1.806149 0.000375 28 H 2.136468 15.828870 4.120928 0.120043 1.113672 0.80284864E+01 0.77862445E+02 1.687692 1.588775 -1.037449 2.386533 0.997997 3.323447 8.860777 0.535660 1.179023 -0.733131 -0.020336 -0.015676 0.024225 0.035301 0.003211 -0.012523 -0.001691 -0.000161 0.012113 -0.012148 -0.002383 0.014532 1.760326 1.530403 0.230811 -0.358962 1.955722 -0.156056 1.794852 -0.000630 29 H 4.647593 18.137929 1.053383 0.110519 1.242780 0.90651077E+01 0.90757624E+02 1.835675 1.703991 -0.965550 2.415143 0.998410 3.421096 9.311448 0.509335 1.201137 -0.728674 0.021257 0.027122 -0.023720 0.041835 0.009748 -0.008436 -0.007418 -0.024247 -0.019728 -0.016472 -0.005804 0.022276 1.968805 1.781865 0.229550 -0.589218 1.745892 -0.274143 2.378658 0.002738 30 H 3.742494 19.257746 2.870759 0.124183 1.101672 0.77637892E+01 0.73847376E+02 1.613932 1.516936 -0.810983 2.497490 0.999560 3.097877 7.889952 0.579366 1.111455 -0.752285 0.007686 0.035793 0.002678 0.036707 0.007688 -0.011634 -0.000380 -0.021184 -0.003836 -0.019284 0.004250 0.015035 1.654528 1.328588 0.041481 -0.118849 2.122689 0.212195 1.512308 -0.000856 31 H 2.887951 -1.039795 4.821254 0.141619 1.116069 0.82358579E+01 0.79997577E+02 1.676018 1.599163 -0.947831 2.445902 0.998676 3.150202 8.273980 0.541540 1.164415 -0.738976 0.022295 0.011959 -0.013203 0.028538 0.006257 -0.008425 0.000883 0.000531 -0.010165 -0.011228 0.000611 0.010617 1.707460 1.717340 0.203856 -0.348655 1.719252 -0.019169 1.685788 0.000773 32 H 1.521837 13.991289 3.530570 0.114843 1.170309 0.88819197E+01 0.88195782E+02 1.739786 1.666355 -1.048531 2.382207 0.997269 3.378682 9.065595 0.526145 1.172356 -0.735392 -0.031062 0.011351 0.010326 0.034645 -0.008440 -0.004272 -0.000341 0.006062 -0.015726 -0.008812 -0.003414 0.012226 1.787110 1.825638 -0.080947 -0.314373 1.961990 -0.015683 1.573701 0.000254 33 H 17.396990 8.457495 1.180715 0.151145 1.200263 0.87100488E+01 0.86223421E+02 1.800038 1.677276 -1.081455 2.392296 0.997611 3.201693 8.628306 0.510837 1.211210 -0.728105 0.000840 0.035155 -0.005338 0.035568 0.004834 0.001505 -0.001705 -0.017908 -0.022317 -0.008933 -0.005039 0.013973 1.889492 1.481664 0.193816 0.157757 2.544380 0.033604 1.642431 -0.000313 34 H 17.944274 9.217374 3.212240 0.144547 1.100229 0.81771459E+01 0.79307570E+02 1.660686 1.593946 -1.000878 2.425152 0.998336 3.143132 8.256740 0.542021 1.165136 -0.738655 -0.026054 0.013743 -0.016220 0.033627 -0.005617 0.007448 -0.000187 0.001146 -0.017804 -0.010580 -0.000173 0.010753 1.698545 1.700997 -0.189709 0.291565 1.801202 0.041029 1.593437 0.000868 35 H -1.448149 3.249994 5.243765 0.115824 1.193726 0.91724203E+01 0.91700168E+02 1.754085 1.686044 -1.083728 2.363781 0.997155 3.392550 9.096082 0.527151 1.162211 -0.737924 0.026342 0.014038 0.020735 0.036344 0.007226 0.001916 0.002565 -0.006217 -0.016011 -0.005999 -0.005155 0.011154 1.802510 1.715217 0.130717 0.373261 1.892197 -0.028176 1.800115 -0.000771 36 H 18.912539 5.220174 4.120928 0.121101 1.107184 0.79701416E+01 0.77141333E+02 1.679717 1.581885 -1.024897 2.392477 0.998148 3.313497 8.819973 0.537489 1.177376 -0.733525 0.020280 0.015436 0.024153 0.035113 0.002941 0.012357 0.001606 0.000071 0.012205 -0.011874 -0.002464 0.014338 1.751642 1.523440 0.228873 0.355913 1.945760 0.154510 1.785727 -0.000601 37 H 16.401381 2.911082 1.053383 0.112891 1.237434 0.90225066E+01 0.90263111E+02 1.834129 1.702931 -0.974796 2.412633 0.998322 3.412510 9.297467 0.507954 1.205309 -0.727734 -0.020562 -0.026788 -0.022859 0.040779 0.009723 0.008380 0.007092 -0.024062 -0.018990 -0.016392 -0.005527 0.021920 1.966876 1.780204 0.228896 0.587881 1.744517 0.273220 2.375906 0.002729 38 H 17.306500 1.791285 2.870759 0.122460 1.107507 0.78127602E+01 0.74427381E+02 1.619512 1.521636 -0.817373 2.494390 0.999525 3.105470 7.914426 0.578535 1.111343 -0.752331 -0.007998 -0.036399 0.002623 0.037360 0.007500 0.011992 0.000383 -0.021568 -0.003280 -0.019674 0.004631 0.015042 1.660443 1.332330 0.041792 0.119394 2.131991 -0.213614 1.517009 -0.000944 39 H 18.161101 1.039847 4.821254 0.142198 1.116048 0.82350635E+01 0.79980624E+02 1.674940 1.598209 -0.940219 2.448595 0.998735 3.150975 8.273063 0.542196 1.163139 -0.739247 -0.021836 -0.011382 -0.013043 0.027865 0.006467 0.008663 -0.000820 0.000333 -0.009639 -0.011482 0.000600 0.010882 1.706318 1.716231 0.203667 0.348340 1.718020 0.019187 1.684705 -0.000524 40 H 19.527164 7.057749 3.530570 0.116093 1.168958 0.88722465E+01 0.88107624E+02 1.741539 1.667943 -1.054265 2.380864 0.997246 3.375411 9.067941 0.524525 1.175872 -0.734576 0.030319 -0.011231 0.009967 0.033834 -0.008336 0.004543 0.000364 0.006595 -0.015858 -0.008973 -0.003368 0.012341 1.788996 1.827495 -0.080979 0.314845 1.964184 0.015905 1.575310 0.000252 41 H -2.066875 6.872648 27.758385 0.150945 1.203864 0.87433794E+01 0.86664843E+02 1.806924 1.683115 -1.104608 2.383525 0.997313 3.203550 8.648248 0.508585 1.215009 -0.727293 0.035389 0.001423 0.005077 0.035779 0.004522 0.001808 -0.001352 0.017897 -0.021789 -0.008675 -0.005082 0.013758 1.897103 2.556448 0.195096 -0.033850 1.486634 -0.158702 1.648227 -0.000321 42 H -1.307018 7.419911 25.726860 0.143845 1.096103 0.81356703E+01 0.78770815E+02 1.652790 1.586866 -0.980808 2.432839 0.998552 3.140678 8.231562 0.545024 1.160695 -0.739682 0.014016 -0.026421 0.016176 0.034003 -0.005653 0.000100 -0.007466 -0.000870 -0.017471 -0.010609 -0.000073 0.010682 1.690277 1.791944 -0.188085 -0.040818 1.692692 -0.289255 1.586196 0.000869 43 H -7.274423 9.076457 23.695335 0.116043 1.193659 0.91712046E+01 0.91690586E+02 1.754918 1.686706 -1.090464 2.361639 0.997173 3.389375 9.089513 0.526653 1.163278 -0.737710 0.013864 0.025979 -0.020702 0.035995 0.007236 -0.002847 -0.002262 0.006342 -0.016085 -0.006250 -0.005115 0.011365 1.803238 1.892791 0.131366 0.027606 1.716184 -0.373757 1.800740 -0.000787 44 H -5.304229 8.388160 24.818172 0.119908 1.114915 0.80393758E+01 0.77993218E+02 1.688778 1.589710 -1.038469 2.385914 0.997986 3.325329 8.866757 0.535583 1.178813 -0.733176 0.015740 0.020312 -0.024182 0.035286 0.003216 -0.001696 -0.012526 0.000180 0.012098 -0.012158 -0.002375 0.014533 1.761509 1.957036 0.231142 -0.156366 1.531376 -0.359366 1.796115 -0.000611 45 H -7.613284 5.877031 27.885717 0.110639 1.242280 0.90607832E+01 0.90705215E+02 1.835362 1.703731 -0.965319 2.415354 0.998413 3.420259 9.309275 0.509298 1.201344 -0.728629 -0.027123 -0.021258 0.023756 0.041856 0.009746 -0.007433 -0.008431 0.024231 -0.019756 -0.016461 -0.005820 0.022281 1.968419 1.745640 0.229534 -0.274148 1.781505 -0.588978 2.378114 0.002734 46 H -8.733102 6.782128 26.068341 0.124049 1.102501 0.77709630E+01 0.73932490E+02 1.614700 1.517600 -0.811028 2.497331 0.999558 3.099150 7.894029 0.579261 1.111402 -0.752296 -0.035767 -0.007719 -0.002605 0.036683 0.007709 -0.000402 -0.011665 0.021186 -0.003758 -0.019317 0.004256 0.015061 1.655334 2.123976 0.041582 0.212290 1.329125 -0.118860 1.512901 -0.000932 47 H 11.564437 7.636707 24.117846 0.142398 1.111236 0.81909634E+01 0.79444834E+02 1.670428 1.594215 -0.945142 2.447530 0.998705 3.143053 8.246428 0.542732 1.163563 -0.739186 -0.011769 -0.022192 0.013171 0.028364 0.006228 0.001031 -0.008484 -0.000389 -0.010106 -0.011354 0.000810 0.010544 1.701589 1.713416 0.202845 -0.019189 1.711378 -0.346590 1.679972 -0.000722 48 H -3.466650 9.002794 25.408530 0.114761 1.170919 0.88878748E+01 0.88270491E+02 1.740425 1.666937 -1.048929 2.381942 0.997264 3.379799 9.069656 0.526038 1.172389 -0.735381 -0.011331 0.031052 -0.010300 0.034622 -0.008427 -0.000348 -0.004258 -0.006035 -0.015741 -0.008801 -0.003405 0.012206 1.787794 1.962771 -0.080914 -0.015768 1.826329 -0.314570 1.574282 0.000252 49 H 2.067173 -6.872349 27.758385 0.151168 1.199786 0.87055725E+01 0.86166540E+02 1.799443 1.676754 -1.081078 2.392513 0.997616 3.200926 8.625121 0.510966 1.211079 -0.728137 -0.035164 -0.000852 0.005351 0.035579 0.004833 -0.001707 0.001486 0.017906 -0.022322 -0.008917 -0.005056 0.013973 1.888828 2.543395 0.193724 0.033612 1.481206 0.157660 1.641884 -0.000318 50 H 1.307294 -7.419634 25.726860 0.144556 1.100166 0.81765621E+01 0.79300595E+02 1.660635 1.593900 -1.000838 2.425183 0.998337 3.143036 8.256454 0.542023 1.165152 -0.738652 -0.013751 0.026047 0.016223 0.033626 -0.005617 -0.000191 0.007444 -0.001149 -0.017804 -0.010575 -0.000178 0.010753 1.698493 1.801128 -0.189688 0.041036 1.700945 0.291550 1.593407 0.000867 51 H 7.274641 11.972799 23.695335 0.115685 1.189688 0.91314966E+01 0.91174260E+02 1.749184 1.681579 -1.076415 2.367438 0.997211 3.385026 9.065300 0.528265 1.161245 -0.738197 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-2.136427 5.304404 10.348622 0.119813 1.112765 0.80183438E+01 0.77721921E+02 1.685044 1.586401 -1.029489 2.389873 0.998057 3.321594 8.846895 0.536877 1.176990 -0.733614 0.020360 -0.016154 -0.024443 0.035678 -0.003039 -0.012444 0.001645 -0.000066 0.012845 -0.012008 -0.002506 0.014514 1.757458 1.528229 -0.230442 -0.358186 1.952172 0.156019 1.791974 -0.000617 69 H -4.647560 7.613496 13.416167 0.111916 1.244379 0.90823786E+01 0.91006317E+02 1.840232 1.707941 -0.979351 2.410057 0.998311 3.422054 9.328814 0.507524 1.204418 -0.727917 -0.021080 0.027092 0.022965 0.041300 -0.009795 -0.008330 0.007375 -0.024438 -0.018221 -0.016441 -0.005707 0.022147 1.973982 1.786232 -0.230423 -0.591572 1.750170 0.275195 2.385544 0.002730 70 H -3.742465 8.733293 11.598791 0.122574 1.108022 0.78193049E+01 0.74519758E+02 1.621662 1.523610 -0.816359 2.494921 0.999488 3.105342 7.920706 0.577287 1.113296 -0.751855 -0.008578 0.036345 -0.002756 0.037445 -0.007241 -0.011707 0.000305 -0.021367 -0.003640 -0.019284 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0.78648252E+04 9.322624 6.495512 -0.171846 1.969308 0.999257 25.159056 71.572438 0.607546 0.450348 -1.039106 0.045048 0.024123 -0.021918 0.055602 0.008464 0.010910 0.045647 -0.065506 0.013346 -0.038273 -0.028438 0.066711 12.283542 14.870606 -2.179816 2.250724 8.824268 -5.721364 13.155751 0.008071 77 C 5.434906 15.178515 14.973669 -0.004813 47.352262 0.47365994E+03 0.11381725E+05 11.626633 7.410824 -0.452190 1.856032 0.998210 28.253434 82.229492 0.586229 0.434808 -1.052323 -0.036146 0.043341 -0.017317 0.059033 0.002809 0.030019 0.028360 -0.075194 0.043241 -0.058232 0.001924 0.056308 17.826873 18.230378 -3.644782 5.041132 12.481444 -9.733175 22.768796 0.226439 78 C 4.776079 14.553365 16.025316 0.036863 38.301604 0.40509674E+03 0.93582397E+04 10.022940 6.799713 -0.174682 1.956121 0.999480 26.974756 76.902296 0.619465 0.428010 -1.056791 -0.017055 0.008927 0.023154 0.030111 0.009180 -0.009281 0.009181 -0.007864 0.007740 -0.018967 0.007175 0.011793 14.006931 14.144876 -1.113929 -0.227102 9.646014 -7.586760 18.229904 -0.013601 79 C 5.491751 13.787186 16.937476 0.050702 39.452186 0.38747730E+03 0.88120119E+04 10.096270 6.573757 -0.071524 1.990962 0.999241 26.212143 73.049687 0.643969 0.418227 -1.067771 -0.017234 0.004255 0.020206 0.026896 0.003866 0.000220 0.005203 -0.023036 -0.020143 -0.009091 -0.007560 0.016651 14.385212 19.577552 -1.828127 -0.340845 8.756167 -5.836847 14.821916 0.066128 80 C 9.383726 11.953830 19.059291 0.647479 23.286404 0.24977365E+03 0.51537283E+04 7.692057 5.643168 -0.075017 2.047592 0.999489 21.523269 59.512009 0.620870 0.478113 -1.019829 0.022017 -0.023014 0.027882 0.042330 -0.018248 -0.055427 0.069230 0.016691 0.070241 -0.077021 -0.026525 0.103546 10.748923 11.878310 -3.575639 5.868010 9.466091 -4.873904 10.902368 -0.001031 81 C 8.712255 12.919973 18.036005 -0.209937 41.026129 0.40294530E+03 0.92500858E+04 10.340326 6.602861 0.315506 2.083255 0.999463 28.767033 80.438007 0.657593 0.405742 -1.076336 0.016835 0.005002 -0.001447 0.017621 -0.001262 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6.551027 1.662050 2.969086 7.865965 2.467225 9.084437 0.360268 236 O -1.854366 -0.065201 9.431831 -0.591880 33.519571 0.52779301E+03 0.12618043E+05 8.254069 7.027838 0.459063 2.163903 0.999170 28.665192 74.919892 0.730073 0.350922 -1.146524 0.000017 0.009550 0.004700 0.010644 -0.007608 0.039847 0.034924 -0.109602 0.008824 -0.080315 0.007952 0.072362 10.199044 7.313212 -1.974625 -1.900736 13.299591 4.781531 9.984329 0.095670 237 O -0.488311 8.802733 7.643974 -0.597347 33.922841 0.54646125E+03 0.13199587E+05 8.361656 7.201958 0.308110 2.121022 0.998863 28.598757 75.527987 0.712413 0.355937 -1.140628 -0.022084 0.034972 0.006160 0.041817 0.010035 -0.020322 0.045804 0.112694 0.061224 -0.088462 0.029070 0.059393 9.831269 9.946961 1.688467 -4.830268 7.870083 -1.531683 11.676764 0.090731 238 O -1.635484 10.623472 7.793878 -0.556297 34.483135 0.49700365E+03 0.11746402E+05 8.524472 6.887190 0.314172 2.130858 0.999041 27.976698 73.550749 0.724111 0.357895 -1.136852 0.022027 -0.030908 -0.004631 0.038235 0.051482 0.063349 -0.028026 -0.048040 0.029778 -0.103413 0.042815 0.060598 10.889352 7.292385 2.974435 -2.478861 14.192385 -5.868096 11.183286 0.096220 239 O -0.410407 1.639769 9.541800 -0.510367 29.544192 0.44490732E+03 0.10248600E+05 7.668836 6.549868 0.211298 2.117672 0.998870 26.935064 70.369198 0.735334 0.361599 -1.131655 -0.006789 -0.013680 0.008213 0.017340 -0.027843 0.022124 -0.055322 0.069026 0.088601 -0.080109 0.003212 0.076897 9.067606 10.265497 -2.089058 -4.142572 7.436153 2.209083 9.501167 -0.050033 240 O -5.131671 3.022718 15.070326 -0.381640 26.793013 0.39355740E+03 0.87493955E+04 7.083457 6.086452 0.656327 2.262042 0.999298 26.036044 65.771233 0.780521 0.352981 -1.144043 0.023657 0.040284 -0.074286 0.087755 0.096287 0.067078 -0.085005 0.245827 0.175034 -0.222954 0.074380 0.148574 7.834673 6.551617 1.662194 -2.969792 7.866614 -2.467607 9.085789 0.359827 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 9.820801 The total net atomic charge of the unit cell is 0.000000 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= 2429159 The rms potential error without charges in kcal/mol is= 6.30696 The rms potential error with partial charges in kcal/mol is= 0.59670 The RRMSE value at monopole order= 0.09461 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.59959 The RRMSE value at monopole order with cloud penetration is= 0.09507 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.40488 The RRMSE value at dipole order= 0.06420 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.39885 The RRMSE value at dipole order with cloud penetration= 0.06324 ****************************************************** 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.