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-9.850008 -7.813576 8.779656 -0.167769 C 18.448311 -7.408937 8.055735 -0.018481 C 17.284481 -7.007250 8.741800 0.167532 C -13.308823 -15.744039 18.249454 0.087346 C -13.764486 -15.077403 17.093394 -0.144800 C -14.833446 -15.610867 16.345012 -0.088220 C -15.448655 -16.812893 16.755603 -0.042991 C -14.992992 -17.479530 17.911663 -0.098167 C -13.922705 -16.944729 18.657133 -0.124692 C -11.066797 -14.794048 21.062439 -0.012454 C -9.882897 -14.417020 20.395593 -0.155288 C -9.834715 -14.423049 18.986188 0.058879 C -10.971326 -14.804635 18.243631 -0.159877 C -12.155238 -15.179897 18.910477 -0.024879 C -12.203717 -15.173573 20.319881 0.145519 C -8.722629 -13.814715 18.266926 0.084524 C -8.300792 -14.446036 17.078834 -0.140378 C -7.244523 -13.893923 16.321716 -0.076510 C -6.610536 -12.711530 16.755603 -0.043829 C -7.032076 -12.080504 17.943695 -0.101029 C -8.088934 -12.632617 18.700813 -0.136377 C 4.561285 19.806999 3.698230 0.081168 C 5.754248 19.186764 4.123381 -0.135520 C 6.289468 18.110408 3.386647 -0.081874 C 5.631432 17.653991 2.224762 -0.037673 C 4.437727 18.273478 1.802523 -0.079131 C 3.902507 19.349835 2.539257 -0.134146 C -13.346811 -6.383173 10.876290 0.091870 C -13.784516 -7.049992 12.041087 -0.145149 C -14.857634 -6.527284 12.792381 -0.088413 C -15.493047 -5.337758 12.378878 -0.040826 C 14.383704 -4.671686 11.216994 -0.086579 C 15.456525 -5.194100 10.465700 -0.124632 C 9.253695 -4.752273 13.220444 0.590394 C -1.826922 -10.000398 13.217532 0.613419 C -5.495022 -9.970722 13.159292 0.620581 C -5.468553 -11.990058 16.013045 0.616806 C 6.242181 16.529171 1.389020 0.597963 C 1.011092 -1.798547 1.409404 0.587251 C 15.124975 -7.639278 7.943914 0.081047 C 13.822706 -6.833805 7.501292 -0.375383 C -14.272721 -14.536070 21.146887 0.093166 C -15.397193 -14.832485 22.186468 -0.376001 C 0.657364 -7.148250 7.728427 0.069955 C -0.447854 -7.490507 6.653902 -0.375310 C 3.848070 -4.236919 6.857741 0.085621 C 3.372912 -3.298142 8.016714 -0.380382 C 0.944131 1.787150 1.386108 0.604152 C -22.982356 -35.128034 27.771669 0.583334 C -25.725639 -14.846122 22.570851 -0.010289 C -25.241732 -13.709927 23.252257 -0.171795 C -25.255672 -13.675931 24.661661 0.065277 C -25.752637 -14.777835 25.389659 -0.167607 C -26.235667 -15.913147 24.708253 -0.025450 C -26.222316 -15.947143 23.298849 0.162005 C -25.672456 -14.791961 21.164359 0.002167 C 2.626126 -14.323603 20.480040 -0.160003 C 2.592238 -14.338758 19.070636 0.058172 C 3.700448 -14.823155 18.345550 -0.163745 C 4.841215 -15.290177 19.026956 -0.025943 C -24.564389 -15.275316 20.436361 0.144986 C 5.996491 -15.790623 18.266926 0.091321 C 6.446980 -15.125753 17.110866 -0.141244 C 7.521595 -15.655255 16.365396 -0.085225 C 8.144390 -16.850375 16.778898 -0.036398 C -21.746042 -17.515993 17.937871 -0.091556 C -22.820657 -16.986491 18.683341 -0.128161 C -24.786029 -12.532160 25.398395 0.080921 C -25.455812 -12.075855 26.551544 -0.134980 C -24.907888 -11.026406 27.317398 -0.091406 C -23.689444 -10.431925 26.927191 -0.045669 C -23.019957 -10.887936 25.774042 -0.087222 C -23.568173 -11.937679 25.008188 -0.137399 C -26.694510 -17.104752 25.450811 0.087074 C -27.879034 -17.726149 25.005859 -0.131999 C -28.441123 -18.786308 25.747834 -0.076947 C -27.818248 -19.224033 26.933015 -0.041443 C -26.633581 -18.602490 27.378550 -0.097441 C -26.071789 -17.543223 26.638904 -0.139560 C -26.614689 -27.273312 25.471195 0.091527 C -25.963172 -26.811008 26.633080 -0.141760 C -26.508952 -25.739950 27.369814 -0.082470 C -27.706984 -25.129566 26.941751 -0.045319 C -28.358501 -25.591869 25.779866 -0.074402 C -27.812871 -26.664264 25.046044 -0.138770 C -25.248404 -30.686556 24.714077 -0.041494 C -25.660586 -29.547948 25.435377 -0.159296 C -26.070575 -28.386968 24.749021 0.060157 C -26.068229 -28.364442 23.339617 -0.167770 C -25.867530 -0.063941 22.615695 -0.018481 C -25.457467 -1.224846 23.301761 0.167532 C 2.678118 5.036447 3.689494 0.087349 C 3.348020 4.585600 2.533433 -0.144799 C 2.822273 3.512824 1.785051 -0.088219 C 1.624712 2.888968 2.195642 -0.042994 C 0.954809 3.339815 3.351703 -0.098167 C 1.481883 4.413928 4.097173 -0.124692 C 3.611927 7.285262 6.502478 -0.012455 C 3.980414 8.471847 5.835632 -0.155288 C 3.974037 8.519984 4.426228 0.058880 C 3.600652 7.380653 3.683670 -0.159877 C 3.233932 6.194068 4.350516 -0.024878 C 3.240605 6.145636 5.759920 0.145518 C 4.574341 9.636426 3.706966 0.084523 C 3.939997 10.053702 2.518873 -0.140378 C 4.484484 11.113923 1.761755 -0.076510 C 5.662277 11.756414 2.195642 -0.043832 C 6.296325 11.339432 3.383735 -0.101029 C 5.751842 10.278622 4.140853 -0.136377 C 1.447774 -13.754478 18.258190 0.081169 C 0.818959 -12.566015 18.683341 -0.135519 C -0.261227 -12.038566 17.946607 -0.081874 C -0.712889 -12.699874 16.784722 -0.037672 C -0.084816 -13.889084 16.362484 -0.079131 C 0.995370 -14.416534 17.099218 -0.134145 C -24.612664 -31.850846 25.436251 0.091868 C -25.276312 -32.293345 26.601048 -0.145150 C -24.745885 -33.362668 27.352342 -0.088414 C -23.551810 -33.989493 26.938839 -0.040826 C -23.101060 -4.108717 25.776954 -0.086580 C -23.631191 -3.039689 25.025660 -0.124633 C -23.144675 -9.239173 27.780405 0.590395 C -28.312813 -20.357323 27.777493 0.613417 C -28.256704 -24.025114 27.719253 0.620578 C 6.375501 12.903566 1.453084 0.616804 C -1.842082 -12.097247 15.948981 0.597966 C -20.131626 -17.460277 15.969365 0.587251 C -26.073917 -3.388851 22.503875 0.081046 C -25.259079 -4.685281 22.061252 -0.375383 C 3.893001 4.081280 6.586926 0.093166 C 3.604698 2.954701 7.626507 -0.376001 C -25.478641 -17.852548 22.288388 0.069955 C -25.812925 -18.960204 21.213862 -0.375310 C -22.590379 -14.640945 21.417702 0.085621 C -21.648203 -15.109325 22.576675 -0.380383 C 9.120910 10.023068 13.173852 0.604153 C 9.211033 -2.701804 15.908213 0.583333 C -11.090122 -0.104753 21.109031 -0.010289 C -12.222800 -0.596835 20.427625 -0.171794 C -12.256896 -0.583141 19.018220 0.065278 C -11.158601 -0.078247 18.290222 -0.167607 C -10.026800 0.412952 18.971629 -0.025450 C -9.992708 0.399846 20.381033 0.162006 C -11.143898 -0.158324 22.515523 0.002166 C -11.408313 -28.459547 23.199841 -0.160003 C -11.393403 -28.425551 24.609245 0.058172 C -10.901032 -29.530241 25.334331 -0.163744 C -10.425801 -30.667613 24.652925 -0.025944 C -10.652570 -1.262879 23.243521 0.144985 C -9.917043 -31.819252 25.412955 0.091323 C -10.578649 -32.274521 26.569016 -0.141243 C -10.041417 -33.345292 27.314486 -0.085224 C -8.841840 -33.959458 26.900983 -0.036400 C -8.391642 -4.065006 25.742010 -0.091556 C -8.928874 -2.994235 24.996540 -0.128160 C -13.397252 -1.061014 18.281486 0.080913 C -13.858372 -0.394536 17.128338 -0.134971 C -14.903845 -0.950008 16.362484 -0.091406 C -15.489530 -2.172706 16.752691 -0.045667 C -15.028707 -2.838889 17.905839 -0.087222 C -13.982941 -2.283122 18.671693 -0.137397 C -8.838533 0.880370 18.229071 0.087075 C -8.225688 2.069341 18.674023 -0.131999 C -7.169607 2.639056 17.932047 -0.076946 C -6.727405 2.019351 16.746867 -0.041445 C -7.340394 0.830236 16.301332 -0.097441 C -8.395585 0.260825 17.040978 -0.139560 C 1.330339 0.873830 18.208687 0.091528 C 0.872742 0.218999 17.046802 -0.141760 C -0.202221 0.757046 16.310068 -0.082471 C -0.821224 1.950648 16.738131 -0.045322 C -0.363627 2.605480 17.900015 -0.074399 C 0.712672 2.067591 18.633837 -0.138769 C 4.753340 -0.467823 18.965805 -0.041495 C 3.611791 -0.063857 18.244504 -0.159296 C 2.447886 0.337756 18.930861 0.060157 C 2.425378 0.335248 20.340265 -0.167770 C -25.872941 -0.069391 21.064186 -0.018481 C -24.709111 -0.471078 20.378121 0.167533 C 5.884193 8.265711 10.870467 0.087346 C 6.339856 7.599075 12.026527 -0.144800 C 7.408816 8.132539 12.774909 -0.088220 C 8.024025 9.334565 12.364318 -0.042991 C 7.568362 10.001202 11.208258 -0.098167 C 6.498075 9.466401 10.462788 -0.124692 C 3.642167 7.315720 8.057482 -0.012454 C 2.458267 6.938692 8.724328 -0.155288 C 2.410085 6.944721 10.133733 0.058879 C 3.546696 7.326307 10.876290 -0.159877 C 4.730608 7.701569 10.209444 -0.024879 C 4.779087 7.695245 8.800040 0.145519 C 1.297999 6.336387 10.852995 0.084524 C 0.876162 6.967708 12.041087 -0.140378 C -0.180107 6.415595 12.798205 -0.076510 C -0.814094 5.233202 12.364318 -0.043834 C -0.392554 4.602176 11.176226 -0.101030 C 0.664304 5.154289 10.419108 -0.136377 C -11.985915 -27.285327 25.421691 0.081167 C -13.178878 -26.665092 24.996540 -0.135520 C -13.714098 -25.588736 25.733274 -0.081875 C -13.056062 -25.132319 26.895159 -0.037670 C -11.862357 -25.751806 27.317398 -0.079130 C -11.327137 -26.828163 26.580664 -0.134146 C 5.922181 -1.095155 18.243631 0.091870 C 6.359886 -0.428336 17.078834 -0.145149 C 7.433004 -0.951044 16.327540 -0.088413 C 8.068417 -2.140570 16.741043 -0.040826 C -21.808334 -2.806642 17.902927 -0.086579 C -22.881155 -2.284228 18.654221 -0.124632 C -16.678325 -2.726055 15.899477 0.590394 C -5.597708 2.522070 15.902389 0.613418 C -1.929608 2.492394 15.960629 0.620579 C -1.956077 4.511730 13.106876 0.616804 C -13.666811 -24.007499 27.730901 0.597963 C -8.223571 -35.118217 27.710517 0.587251 C -22.549605 0.160950 21.176007 0.081047 C -21.247336 -0.644523 21.618629 -0.375383 C 6.848091 7.057742 7.973034 0.093166 C 7.972563 7.354157 6.933453 -0.376001 C -8.081994 -0.330078 21.391494 0.069955 C -6.976776 0.012179 22.466019 -0.375310 C -11.272700 -3.241409 22.262180 0.085621 C -10.797542 -4.180186 21.103207 -0.380382 O -9.142588 -8.863560 28.616146 -0.519431 O -7.292843 -8.837682 27.323222 -0.513308 O 16.262858 28.052149 0.404767 -0.502187 O 14.612557 -1.369812 1.779227 -0.536243 O 12.268978 11.129524 12.809853 -0.529700 O 22.025940 16.111304 1.747195 -0.573385 O 20.265083 16.096675 0.425151 -0.534509 O 20.246573 13.331651 0.465919 -0.499487 O 22.058103 13.300061 1.787963 -0.564549 O -5.130188 5.307617 14.149370 -0.529604 O -5.122546 3.480440 12.833149 -0.547604 O -14.819708 -20.825291 27.355254 -0.483232 O -12.997135 -20.772816 28.636530 -0.563966 O -17.155264 9.267611 14.128986 -0.531970 O 16.437331 1.386783 0.448447 -0.487912 O 14.576831 1.374981 1.790875 -0.527435 O 17.607321 -5.150839 6.461710 -0.227329 O -10.249664 -12.529913 22.608707 -0.234223 O 19.193104 9.522998 6.581102 -0.227467 O 16.057560 8.250652 7.993418 -0.216558 O -16.953023 -16.730486 15.063735 -0.519437 O -16.965571 -18.580370 16.356660 -0.513314 O -17.033014 -5.484538 14.155194 -0.502173 O 12.376290 -3.622252 12.780733 -0.536214 O -0.139609 -1.368810 1.750107 -0.529695 O -5.050948 -11.161419 12.812765 -0.573396 O -5.049009 -9.400503 14.134810 -0.534513 O -2.284190 -9.362066 14.094042 -0.499489 O -2.239546 -11.173323 12.771997 -0.564560 O 5.556761 16.071859 0.410591 -0.529602 O 7.383945 16.077385 1.726811 -0.547599 O -5.032515 -10.967312 16.324628 -0.483234 O -5.071855 -12.790216 15.043351 -0.563977 O 1.510212 28.068086 0.430975 -0.531964 O 9.632917 -5.466844 14.111514 -0.487900 O 9.631311 -3.606308 12.769085 -0.527406 O 16.178801 -6.589691 8.098250 -0.227328 O -13.294745 -15.597017 21.071175 -0.234223 O 1.516772 -8.281179 7.978858 -0.227466 O 2.766490 -5.136548 6.566542 -0.216558 O 1.717958 1.385232 0.503775 -0.519431 O -0.131787 1.359354 1.796699 -0.513308 O -23.687488 -35.530477 28.715154 -0.502193 O -22.037187 -6.108516 27.340694 -0.536235 O -19.693608 -18.607852 16.310068 -0.529700 O -29.450570 -23.589632 27.372726 -0.573397 O -27.689713 -23.575003 28.694770 -0.534511 O -27.671203 -20.809979 28.654002 -0.499488 O -29.482733 -20.778389 27.331958 -0.564564 O -2.294442 -12.785945 14.970551 -0.529601 O -2.302084 -10.958768 16.286772 -0.547601 O 7.395078 13.346963 1.764667 -0.483233 O 5.572505 13.294488 0.483391 -0.563981 O 9.730634 -16.745939 14.990935 -0.531970 O -23.861961 -8.865111 28.671474 -0.487918 O -22.001461 -8.853309 27.329046 -0.527427 O -25.031951 -2.327489 22.658211 -0.227328 O 2.825034 5.051585 6.511214 -0.234223 O -26.617734 -17.001326 22.538819 -0.227467 O -23.482190 -15.728980 21.126503 -0.216558 O 9.528393 9.252158 14.056186 -0.519437 O 9.540941 11.102042 12.763261 -0.513313 O 9.608384 -1.993790 14.964727 -0.502171 O -19.800920 -3.856076 16.339188 -0.536217 O -7.285021 -6.109518 27.369814 -0.529695 O -2.373682 3.683091 16.307156 -0.573400 O -2.375621 1.922175 14.985111 -0.534515 O -5.140440 1.883738 15.025879 -0.499491 O -5.185084 3.694995 16.347924 -0.564567 O -12.981391 -23.550187 28.709330 -0.529591 O -14.808575 -23.555713 27.393110 -0.547599 O -2.392115 3.488984 12.795293 -0.483235 O -2.352775 5.311888 14.076570 -0.563985 O -8.934842 -35.546414 28.688946 -0.531964 O -17.057547 -2.011484 15.008407 -0.487898 O -17.055941 -3.872020 16.350836 -0.527408 O -23.603431 -0.888637 21.021671 -0.227329 O 5.870115 8.118689 8.048746 -0.234223 O -8.941402 0.802851 21.141063 -0.227466 O -10.191120 -2.341780 22.553379 -0.216558 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 -15.741438 -22.196691 28.332518 0.883734 50.667522 0.70168123E+03 0.17411703E+05 11.933424 9.104729 1.125930 2.302768 0.996820 39.068738 93.108795 0.557159 0.443022 -1.118988 -0.106204 -0.000404 -0.071302 0.127919 -0.002386 -0.090202 0.004422 -0.116550 -0.017037 -0.124131 0.057012 0.067119 17.021145 11.915405 -0.158673 -5.984280 23.695258 0.021699 15.452773 0.669335 2 Cu -21.078561 -7.473614 28.342710 0.831421 52.396644 0.76656725E+03 0.19464386E+05 12.239889 9.547223 1.069962 2.267945 0.996496 40.339410 97.532142 0.540979 0.445898 -1.116186 0.126718 0.002568 -0.092135 0.156694 -0.001576 0.075158 -0.001176 -0.101029 0.003009 -0.104540 0.049339 0.055201 17.048293 11.783193 -0.360037 5.967427 23.340392 -0.282574 16.021293 0.691279 3 Cu 23.032282 14.716579 0.773716 0.864339 51.405850 0.75818124E+03 0.19214925E+05 12.146950 9.538046 1.027162 2.259501 0.996087 40.050694 97.011424 0.537110 0.449963 -1.112709 0.128728 0.004405 0.098171 0.161950 -0.005112 -0.077270 0.010102 -0.110889 0.008097 -0.109859 0.043679 0.066180 16.936114 11.942129 -0.525544 -5.840246 23.342074 0.574457 15.524138 0.601890 4 Cu -35.799223 -7.472904 28.349117 0.853710 51.408800 0.74288988E+03 0.18711624E+05 12.079811 9.390771 1.072305 2.275276 0.996438 39.884624 95.974380 0.546273 0.445153 -1.116902 0.123091 -0.000302 -0.090856 0.152992 -0.006855 0.081082 -0.006676 -0.101366 0.010005 -0.110255 0.043912 0.066343 16.879431 12.073471 -0.217913 6.344886 22.408524 -0.308258 16.156298 0.699393 5 Cu -3.667793 -10.035723 15.347363 0.883751 50.666679 0.70166785E+03 0.17411267E+05 11.933220 9.104579 1.126045 2.302803 0.996821 39.068753 93.108180 0.557170 0.443016 -1.118993 -0.000362 0.106204 0.071302 0.127919 -0.001546 0.005073 -0.090180 0.116624 -0.017039 -0.124147 0.057020 0.067128 17.020832 23.696482 -0.073770 0.064833 11.913516 -5.983857 15.452498 0.669331 6 Cu -18.428949 -4.804839 15.337171 0.831461 52.393508 0.76651491E+03 0.19462712E+05 12.239413 9.546899 1.070005 2.267971 0.996497 40.338258 97.528287 0.540989 0.445898 -1.116187 -0.001655 -0.126743 0.092140 0.156705 -0.000848 -0.001718 0.075138 0.101050 0.003008 -0.104527 0.049333 0.055194 17.047543 23.343896 -0.276699 -0.325550 11.778126 5.964944 16.020609 0.691324 7 Cu -3.649007 -12.157684 13.786244 0.864371 51.403339 0.75813900E+03 0.19213535E+05 12.146396 9.537640 1.027378 2.259569 0.996088 40.050475 97.009229 0.537135 0.449950 -1.112720 -0.003477 -0.128751 -0.098167 0.161943 -0.004313 0.010659 -0.077211 0.111047 0.008092 -0.109882 0.043690 0.066192 16.935271 23.347845 -0.443321 0.616502 11.934582 -5.835642 15.523385 0.601876 8 Cu -18.535742 9.915435 15.330765 0.853726 51.408532 0.74288400E+03 0.18711423E+05 12.079713 9.390685 1.072370 2.275295 0.996438 39.884729 95.974238 0.546280 0.445148 -1.116906 0.001189 -0.123078 0.090851 0.152982 -0.006124 -0.007260 0.081041 0.101567 0.010005 -0.110269 0.043919 0.066350 16.879310 22.410972 -0.143417 -0.353976 12.070774 6.342461 16.156185 0.699379 9 Cu 8.316808 14.718363 0.787403 0.883736 50.667518 0.70168176E+03 0.17411716E+05 11.933407 9.104721 1.125946 2.302773 0.996820 39.068810 93.108913 0.557161 0.443021 -1.118989 0.106202 0.000404 0.071301 0.127917 -0.002387 -0.090206 0.004423 -0.116556 -0.017034 -0.124136 0.057014 0.067122 17.021113 11.915386 -0.158675 -5.984265 23.695207 0.021702 15.452746 0.669337 10 Cu 13.653931 -0.004714 0.777211 0.831454 52.394744 0.76653444E+03 0.19463312E+05 12.239500 9.546935 1.070084 2.267987 0.996497 40.339102 97.530253 0.540995 0.445890 -1.116193 -0.126711 -0.002568 0.092130 0.156685 -0.001577 0.075169 -0.001176 -0.101045 0.003007 -0.104555 0.049347 0.055208 17.047716 11.782814 -0.360022 5.967213 23.339573 -0.282561 16.020761 0.691290 11 Cu -30.456912 -22.194907 28.346205 0.864306 51.407430 0.75820855E+03 0.19215798E+05 12.147201 9.538225 1.027130 2.259485 0.996087 40.051261 97.013396 0.537104 0.449964 -1.112708 -0.128727 -0.004404 -0.098170 0.161949 -0.005111 -0.077268 0.010102 -0.110886 0.008098 -0.109856 0.043677 0.066179 16.936496 11.942384 -0.525550 -5.840389 23.342624 0.574462 15.524480 0.601914 12 Cu 28.374593 -0.005424 0.770804 0.853711 51.408779 0.74288956E+03 0.18711613E+05 12.079805 9.390768 1.072306 2.275276 0.996438 39.884627 95.974371 0.546273 0.445153 -1.116902 -0.123091 0.000302 0.090856 0.152991 -0.006855 0.081082 -0.006676 -0.101366 0.010004 -0.110255 0.043912 0.066343 16.879422 12.073465 -0.217914 6.344882 22.408511 -0.308258 16.156290 0.699393 13 Cu -3.756837 2.557395 13.772558 0.883697 50.669689 0.70171655E+03 0.17412816E+05 11.933791 9.104990 1.125864 2.302740 0.996820 39.069413 93.111336 0.557148 0.443025 -1.118985 0.000362 -0.106208 -0.071305 0.127925 -0.001546 0.005073 -0.090166 0.116603 -0.017035 -0.124128 0.057010 0.067118 17.021705 23.697741 -0.073776 0.064837 11.914102 -5.984178 15.453273 0.669312 14 Cu 11.004319 -2.673489 13.782750 0.831451 52.394127 0.76652544E+03 0.19463057E+05 12.239539 9.546991 1.069968 2.267958 0.996497 40.338358 97.528893 0.540983 0.445900 -1.116185 0.001656 0.126745 -0.092142 0.156707 -0.000848 -0.001718 0.075135 0.101046 0.003006 -0.104523 0.049331 0.055192 17.047732 23.344165 -0.276703 -0.325555 11.778249 5.965015 16.020783 0.691321 15 Cu -3.775623 4.679356 15.333677 0.864320 51.406282 0.75818998E+03 0.19215191E+05 12.146963 9.538059 1.027210 2.259511 0.996087 40.051102 97.012343 0.537114 0.449959 -1.112712 0.003477 0.128755 0.098170 0.161949 -0.004312 0.010659 -0.077199 0.111031 0.008096 -0.109865 0.043681 0.066183 16.936122 23.349063 -0.443334 0.616520 11.935157 -5.835953 15.524147 0.601928 16 Cu 11.111112 -17.393763 13.789156 0.853724 51.408597 0.74288513E+03 0.18711460E+05 12.079726 9.390694 1.072366 2.275294 0.996438 39.884744 95.974309 0.546280 0.445149 -1.116906 -0.001189 0.123078 -0.090851 0.152982 -0.006124 -0.007260 0.081041 0.101567 0.010006 -0.110269 0.043919 0.066350 16.879329 22.410997 -0.143418 -0.353979 12.070787 6.342468 16.156202 0.699380 17 H 18.339182 7.271919 2.590508 0.102475 2.271708 0.20409988E+02 0.24736240E+03 2.603002 2.442289 -1.516499 2.093908 0.994815 4.428807 12.759991 0.461140 1.095930 -0.754436 0.001069 -0.001072 -0.052648 0.052670 0.010393 -0.000873 0.000380 0.000522 0.064202 -0.021115 -0.000310 0.021425 2.699458 1.913648 0.194281 -0.058806 2.692910 0.106424 3.491816 0.000011 18 H -11.098765 7.358579 11.914124 0.102345 2.256803 0.20090982E+02 0.24258403E+03 2.592977 2.423343 -1.513548 2.096043 0.994781 4.416559 12.708540 0.462791 1.096124 -0.754263 0.001301 0.001553 0.052629 0.052668 -0.009159 0.000285 0.001440 0.000019 0.066174 -0.020224 -0.001897 0.022121 2.701350 2.705420 -0.219375 0.156258 1.915755 -0.030711 3.482873 0.000015 19 H -13.368190 6.680776 12.343352 0.102347 2.150837 0.18765015E+02 0.22101797E+03 2.461083 2.308287 -1.250502 2.216017 0.996595 4.098050 11.355124 0.488389 1.064785 -0.765670 0.021477 -0.047264 0.018688 0.055176 -0.014477 -0.009055 -0.016453 -0.021238 0.003176 -0.027658 0.003722 0.023936 2.532142 2.507263 -0.649821 -0.000438 2.939444 -0.360268 2.149718 0.000164 20 H -15.310251 7.638582 13.690731 0.112510 2.143923 0.18294119E+02 0.21406887E+03 2.469866 2.289406 -1.243058 2.232574 0.996690 3.981176 10.988926 0.487190 1.074399 -0.764087 -0.019821 -0.028145 0.048954 0.059845 -0.005821 -0.012080 -0.018562 -0.014174 0.022023 -0.024735 -0.000128 0.024863 2.568306 2.350518 0.057460 -0.637346 2.265316 -0.444081 3.089084 0.000319 21 H 13.817848 11.004169 10.847171 0.111350 2.068533 0.17886706E+02 0.20812598E+03 2.402642 2.257037 -1.258041 2.223349 0.996529 3.989939 10.982076 0.492869 1.068017 -0.765227 -0.025552 0.050025 -0.017188 0.058743 -0.013197 -0.005474 -0.016827 -0.017653 -0.004204 -0.023860 0.000112 0.023748 2.463105 2.432291 -0.664765 -0.093453 2.834177 -0.135248 2.122847 0.000306 22 H 15.760202 10.046658 9.499792 0.107308 1.951129 0.16420253E+02 0.18978878E+03 2.413561 2.233353 -1.392165 2.161216 0.995634 4.261205 12.264388 0.465210 1.139112 -0.742012 0.014467 0.025537 -0.047608 0.055928 -0.011579 -0.011141 -0.022417 0.003829 0.015090 -0.031041 0.007729 0.023312 2.548532 2.257789 0.125473 -0.771590 2.204772 -0.330265 3.183034 0.000170 23 H 19.016546 5.076740 2.254464 0.099131 2.173464 0.18917173E+02 0.22317126E+03 2.472777 2.312588 -1.271497 2.203459 0.997060 4.122113 11.416148 0.489725 1.060160 -0.766809 0.048861 0.019391 -0.017272 0.055333 0.014402 -0.015554 0.009414 0.024041 0.003257 -0.027854 0.003855 0.023999 2.546992 2.996023 0.597918 -0.340019 2.530076 0.068471 2.114877 0.000259 24 H 18.024769 3.180813 0.868938 0.109920 2.123538 0.18108780E+02 0.21130006E+03 2.450225 2.273919 -1.228276 2.236602 0.996984 3.979301 10.957797 0.490234 1.070760 -0.764957 0.027670 -0.019549 -0.047735 0.058535 0.005511 -0.017331 0.012967 0.014903 0.021292 -0.024625 0.000591 0.024034 2.559222 2.261367 -0.066746 -0.443915 2.380016 0.652831 3.036283 0.000221 25 H 14.610185 2.930026 3.660083 0.109530 2.107918 0.18172063E+02 0.21244777E+03 2.442275 2.282065 -1.239497 2.230728 0.997015 4.012176 11.097207 0.487500 1.074690 -0.763450 -0.051101 -0.026629 0.014376 0.059389 0.014272 -0.015779 0.006260 0.019972 -0.008214 -0.024680 0.000492 0.024188 2.517437 2.913276 0.678645 -0.169127 2.499103 0.100615 2.139934 0.000391 26 H 15.602327 4.826616 5.045318 0.092967 2.157131 0.18257593E+02 0.21559337E+03 2.532122 2.318784 -1.343729 2.169083 0.995764 4.349347 12.443822 0.469684 1.104354 -0.751606 -0.026931 0.014527 0.041611 0.051651 0.010691 -0.018683 0.010537 0.008648 0.014353 -0.026665 0.004561 0.022105 2.686405 2.273438 -0.112762 -0.453401 2.484597 0.892253 3.301180 0.000182 27 H 20.958000 9.893666 5.073564 0.112230 2.110651 0.18368234E+02 0.21568243E+03 2.450914 2.298388 -1.359459 2.173925 0.997136 4.083542 11.381955 0.483669 1.078476 -0.761492 0.026757 -0.014775 0.050032 0.058630 0.008560 0.026338 -0.012873 -0.000733 0.008397 -0.033015 0.005499 0.027516 2.539896 2.297862 0.012098 0.217323 2.184389 -0.605783 3.137437 0.000137 28 H 21.974731 11.810279 3.731718 0.113339 2.080985 0.17850434E+02 0.20758586E+03 2.416731 2.258032 -1.242167 2.232956 0.996879 3.962950 10.902511 0.491716 1.071132 -0.764717 0.050772 0.027022 0.017557 0.060135 0.014709 0.017021 -0.004822 0.017477 -0.003400 -0.024574 -0.000112 0.024686 2.492959 2.919644 0.699427 0.181728 2.428394 -0.044981 2.130838 0.000319 29 H 18.705276 11.478832 0.782161 0.108213 2.167981 0.18718127E+02 0.22025433E+03 2.484569 2.312870 -1.247389 2.225001 0.996816 4.027522 11.142195 0.485705 1.071695 -0.764688 -0.026658 0.018241 -0.048288 0.058095 0.006707 0.017632 -0.011361 0.014951 0.026193 -0.024555 0.000203 0.024352 2.576960 2.233066 0.002118 0.386013 2.379745 -0.635598 3.118069 0.000172 30 H 17.689815 9.561718 2.120221 0.095995 2.260209 0.19986299E+02 0.23920495E+03 2.547007 2.385005 -1.281824 2.195387 0.996908 4.193823 11.723958 0.479502 1.067278 -0.765022 -0.046853 -0.020390 -0.019494 0.054690 0.015062 0.016939 -0.009334 0.019222 0.007596 -0.028454 0.004694 0.023760 2.620639 3.021888 0.715442 0.342194 2.613062 -0.002716 2.226966 0.000185 31 H 17.569836 19.825044 2.142353 0.101403 2.197760 0.19169710E+02 0.22701543E+03 2.501058 2.336459 -1.292280 2.197713 0.996737 4.115313 11.437826 0.484322 1.067903 -0.765032 -0.047453 0.020213 -0.018347 0.054744 -0.014640 0.016647 0.009012 0.021032 0.004636 -0.027871 0.003813 0.024058 2.578955 2.995004 -0.650318 0.343581 2.579147 0.041748 2.162713 0.000128 32 H 18.557764 17.889895 0.809825 0.108869 2.185138 0.18870533E+02 0.22244544E+03 2.497983 2.322704 -1.257763 2.222270 0.996600 4.023689 11.132915 0.484654 1.072099 -0.764797 -0.028097 -0.018411 -0.048666 0.059134 -0.005496 0.018436 0.011093 0.016064 0.022078 -0.023942 -0.001004 0.024947 2.594623 2.296884 0.058840 0.442226 2.403652 0.635877 3.083332 0.000187 33 H 21.901772 17.620070 3.685417 0.115728 2.126511 0.18293653E+02 0.21429880E+03 2.466906 2.298035 -1.268313 2.224216 0.996506 3.981938 11.036850 0.482995 1.082541 -0.761804 0.052514 -0.026459 0.017191 0.061264 -0.012383 0.018038 0.004058 0.019198 -0.005634 -0.023111 -0.002206 0.025317 2.550691 2.965066 -0.696805 0.218098 2.497682 0.051783 2.189324 0.000320 34 H 20.915884 19.561425 5.012121 0.099218 2.171812 0.18689143E+02 0.21997337E+03 2.473606 2.298414 -1.290198 2.193636 0.997033 4.143431 11.489191 0.490938 1.059982 -0.766285 0.029384 0.016620 0.042386 0.054187 -0.007749 0.020842 0.011626 0.009569 0.010019 -0.026869 0.002506 0.024363 2.582016 2.287518 0.015575 0.369405 2.274668 0.671508 3.183863 0.000123 35 H 18.237976 22.086778 2.544790 0.100905 2.269442 0.20353662E+02 0.24632192E+03 2.595207 2.434190 -1.499021 2.101273 0.995017 4.411541 12.669501 0.463605 1.091685 -0.755743 0.000232 0.001329 -0.052473 0.052490 -0.008895 -0.000787 -0.000492 -0.001310 0.065227 -0.019811 -0.001953 0.021764 2.691837 1.906685 -0.198976 -0.025371 2.686932 0.033418 3.481895 0.000013 36 H -11.740614 -12.567127 26.916999 0.099433 2.227378 0.19694295E+02 0.23495532E+03 2.526943 2.371180 -1.315030 2.185480 0.996444 4.171440 11.660669 0.479558 1.070581 -0.764071 -0.046615 -0.021171 0.018618 0.054477 0.014127 -0.016804 0.009279 0.021300 0.001743 -0.027712 0.003572 0.024140 2.598422 3.011681 0.688371 -0.328925 2.581859 0.007813 2.201727 0.000188 37 H -10.788753 -10.628676 28.269911 0.108007 2.149713 0.18461911E+02 0.21647001E+03 2.469731 2.296704 -1.219972 2.237876 0.997110 4.005651 11.058339 0.487551 1.071432 -0.764813 -0.027654 0.020902 0.048070 0.059265 0.005774 -0.018180 0.013409 0.012192 0.020099 -0.025251 0.000952 0.024299 2.555435 2.264761 -0.044439 -0.424453 2.336835 0.616586 3.064709 0.000287 38 H -7.412142 -10.313836 25.436833 0.111309 2.043620 0.17531966E+02 0.20291353E+03 2.378408 2.229662 -1.260519 2.221739 0.996736 3.974998 10.900291 0.497676 1.063356 -0.766312 0.049410 0.026271 -0.016412 0.058317 0.013312 -0.017086 0.005671 0.016960 -0.006582 -0.024179 0.000327 0.023852 2.450644 2.845910 0.667694 -0.133838 2.386076 0.085517 2.119945 0.000270 39 H -8.364645 -12.257975 24.088872 0.105296 2.122116 0.18520217E+02 0.21790892E+03 2.456931 2.305199 -1.289265 2.198481 0.997327 4.120867 11.496521 0.483810 1.075974 -0.761957 0.027593 -0.015992 -0.047877 0.057526 0.008674 -0.024404 0.014384 -0.001429 0.006658 -0.032489 0.006746 0.025743 2.548421 2.312179 -0.052064 -0.293863 2.166788 0.591947 3.166295 0.000278 40 H -11.020301 -14.897849 26.575714 0.102888 2.252326 0.20172858E+02 0.24357917E+03 2.581961 2.423179 -1.491132 2.105361 0.995164 4.393228 12.600768 0.464728 1.091528 -0.755803 0.001136 -0.001568 0.052746 0.052781 0.008867 0.000927 0.000075 -0.002527 0.066894 -0.020115 -0.002210 0.022326 2.677345 1.895865 0.182255 0.039772 2.694639 -0.175870 3.441532 0.000011 41 H -10.411618 -17.013352 26.950778 0.102460 2.164937 0.18716362E+02 0.22037272E+03 2.476332 2.307798 -1.282796 2.203112 0.996818 4.096387 11.360580 0.487488 1.067101 -0.765008 0.047178 0.021946 0.018417 0.055196 0.014730 0.016439 -0.006686 0.020597 0.006645 -0.026274 0.002006 0.024268 2.566583 2.934218 0.633934 0.368237 2.614864 -0.058212 2.150667 0.000161 42 H -11.396382 -18.928309 28.319414 0.112307 2.186406 0.18699210E+02 0.22004222E+03 2.507162 2.318510 -1.236577 2.234707 0.996939 3.997040 11.068987 0.482834 1.078018 -0.763334 0.026421 -0.020759 0.050345 0.060528 0.006103 0.018177 -0.012369 0.012834 0.028937 -0.024977 -0.000306 0.025283 2.620563 2.295523 -0.046937 0.465575 2.398425 -0.645333 3.167742 0.000321 43 H -14.673885 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-0.033371 0.015484 0.017887 19.053245 24.787111 -8.832162 9.607802 10.453265 -4.610859 21.919358 0.000088 268 C -11.125078 7.344827 10.774371 -0.163745 46.766787 0.54752432E+03 0.13614814E+05 11.212523 7.734548 -0.040468 1.934723 0.999665 31.736382 93.349947 0.601174 0.409730 -1.070204 -0.010652 0.006112 -0.015803 0.020014 0.010956 -0.000603 -0.000089 -0.034449 0.033844 -0.026062 0.011271 0.014791 15.268261 23.333557 -7.599146 1.828787 8.848293 -0.672641 13.622933 -0.000399 269 C -12.265845 7.811849 10.092965 -0.025943 49.886185 0.47854581E+03 0.11503133E+05 11.850465 7.331694 -0.218867 1.915922 0.999174 28.787576 83.193878 0.604919 0.421227 -1.063059 0.004599 0.007586 0.037395 0.038433 -0.004041 -0.021074 -0.005958 -0.022566 -0.088249 -0.040476 0.013643 0.026833 17.794245 22.965933 -7.340580 -4.665359 9.193945 2.370872 21.222857 0.000071 270 C 17.139759 7.796988 8.683560 0.144986 37.153248 0.41876233E+03 0.97808215E+04 9.940349 6.996317 -0.156825 1.953089 0.999322 27.269076 78.860669 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-0.085225 40.422163 0.49492341E+03 0.11970728E+05 10.138440 7.325085 0.008501 1.957884 0.999472 30.238751 87.025639 0.622881 0.406554 -1.074906 0.009758 0.020032 -0.029936 0.037318 0.019087 -0.005757 -0.012960 -0.000463 0.058799 -0.029452 0.000479 0.028973 13.115491 15.675328 -5.630843 -7.062563 10.921571 1.386496 12.749575 0.000087 274 C -15.569020 9.372047 12.341023 -0.036398 43.564105 0.47811181E+03 0.11426353E+05 10.847543 7.268361 -0.113113 1.956184 0.998796 28.251327 79.942220 0.618519 0.414357 -1.073393 0.034467 -0.019476 -0.020292 0.044487 0.002874 -0.008802 0.009713 0.013942 -0.002660 -0.016372 0.002873 0.013499 16.080917 20.244287 -7.549348 -10.540117 12.009883 3.321905 15.988582 0.012964 275 C 14.321412 10.037665 11.182050 -0.091556 41.261635 0.49618485E+03 0.12001973E+05 10.266704 7.323125 0.050064 1.970001 0.999430 30.228727 86.836165 0.624764 0.405304 -1.076353 0.015301 -0.028707 0.014774 0.035728 -0.009429 0.019460 -0.000194 -0.027919 -0.014603 -0.029066 0.007704 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0.49959612E+03 0.12117499E+05 10.428129 7.366081 -0.003298 1.952203 0.999448 30.390199 87.709553 0.620050 0.407273 -1.073959 0.030318 0.012262 -0.017776 0.037223 0.012611 -0.003638 -0.015566 0.019665 -0.043781 -0.025703 -0.000397 0.026100 13.975585 10.403592 5.134555 1.492381 17.099994 8.688874 14.423168 0.000132 282 C 16.143543 4.459351 4.111733 -0.137399 44.698126 0.52692013E+03 0.12958258E+05 10.884954 7.574598 0.069356 1.974415 0.999790 31.040938 90.363250 0.609956 0.408325 -1.072707 0.006023 -0.010314 -0.023694 0.026535 -0.009871 -0.016878 0.007971 -0.003872 0.076290 -0.024496 -0.009765 0.034261 14.848218 11.654057 6.412254 1.780678 18.368702 8.863872 14.521896 0.000775 283 C 19.269880 9.626424 3.669110 0.087074 42.541954 0.44949094E+03 0.10660243E+05 10.901727 7.209504 -0.419438 1.866244 0.998533 27.760280 80.260819 0.595578 0.433632 -1.053058 0.000415 -0.006643 -0.000096 0.006657 0.010632 -0.031861 -0.001114 -0.049957 0.020149 -0.048237 0.017634 0.030603 16.235814 11.477071 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0.11235472E+05 10.868744 7.214345 -0.094891 1.964188 0.998805 28.104670 79.335178 0.621701 0.413694 -1.074038 -0.020149 0.031532 0.026014 0.045574 0.000532 -0.010114 0.007268 -0.015044 -0.011252 -0.016011 0.002502 0.013509 16.530279 12.731383 -8.303526 -3.537259 21.272696 10.609823 15.586758 0.010899 411 C 4.437727 18.273478 1.802523 -0.079131 40.844438 0.48765782E+03 0.11744798E+05 10.214387 7.265111 0.027145 1.966628 0.999413 29.973849 85.920052 0.626578 0.405883 -1.075961 0.016347 0.005403 0.033693 0.037837 0.021238 0.007895 0.003010 0.003353 0.062474 -0.031910 0.006636 0.025274 13.787844 11.700588 -6.534033 -1.794685 17.138402 7.435565 12.524543 0.000213 412 C 3.902507 19.349835 2.539257 -0.134146 43.398734 0.51299583E+03 0.12514406E+05 10.625435 7.442806 0.056460 1.972445 0.999770 30.730266 88.698915 0.620039 0.404940 -1.076422 0.018666 -0.018484 0.002362 0.026375 -0.012308 0.009162 -0.014893 0.026841 -0.031570 -0.024356 -0.004421 0.028777 14.622540 11.045016 -5.942553 -1.535176 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21.021671 -0.227329 31.214521 0.45323882E+03 0.10470691E+05 8.050325 6.707366 -0.253844 2.013379 0.997998 24.242586 63.064347 0.712278 0.372227 -1.125459 -0.014775 0.131156 -0.053080 0.142259 0.064134 0.093760 0.006911 0.148145 -0.250445 -0.124448 -0.047549 0.171997 9.147760 13.314117 0.513047 2.177879 5.953513 -0.320186 8.175650 0.000021 686 O 5.870115 8.118689 8.048746 -0.234223 27.554098 0.41410530E+03 0.93528285E+04 7.367130 6.382537 -0.104462 2.064430 0.998134 24.042144 61.834525 0.735134 0.368899 -1.128021 -0.007797 -0.147373 0.062961 0.160448 -0.075534 -0.108588 -0.000251 0.150650 -0.208903 -0.134169 -0.048269 0.182438 8.141892 10.830190 -0.495851 -2.127991 5.677960 0.105809 7.917526 0.000069 687 O -8.941402 0.802851 21.141063 -0.227466 24.434539 0.36531084E+03 0.80138944E+04 6.787987 5.984560 -0.041841 2.087820 0.998504 23.749896 60.636323 0.759437 0.367649 -1.126483 -0.014402 -0.156156 -0.048487 0.164143 -0.073274 0.126552 -0.019310 0.110081 -0.186270 -0.138659 -0.045817 0.184476 7.376609 9.036766 -0.329678 2.429610 5.734118 -0.968035 7.358944 0.000049 688 O -10.191120 -2.341780 22.553379 -0.216558 28.101184 0.41273528E+03 0.93259393E+04 7.521718 6.396752 -0.288394 2.011503 0.997222 23.812645 61.510872 0.729132 0.371774 -1.124412 -0.143837 0.014197 0.035016 0.148717 0.060498 0.003719 0.117318 -0.108044 -0.205709 -0.137208 -0.030200 0.167409 8.424238 6.519270 1.421932 0.752170 10.850465 2.688410 7.902978 0.000022 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 14.865065 The total net atomic charge of the unit cell is 0.000024 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= 7144562 The rms potential error without charges in kcal/mol is= 3.21800 The rms potential error with partial charges in kcal/mol is= 0.74935 The RRMSE value at monopole order= 0.23286 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.75442 The RRMSE value at monopole order with cloud penetration is= 0.23444 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.38950 The RRMSE value at dipole order= 0.12104 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.38219 The RRMSE value at dipole order with cloud penetration= 0.11877 ****************************************************** 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.