180 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.922000 0.000000 0.000000 }, { 0.000000 14.981000 0.000000 }, { -5.460995 -7.490561 18.185450 }] Cu 0.933945 0.038294 17.223076 0.911655 Cu 0.933176 0.040146 0.963101 0.892933 Cu 4.527774 7.535760 17.222167 0.893640 Cu 4.526951 7.537088 0.962374 0.917081 H 6.853119 5.461760 3.922602 0.130166 H 5.472907 1.783611 7.859024 0.117081 H 3.881083 0.030728 17.351283 0.099868 H 1.008214 0.037854 14.251573 0.097882 H -4.594662 -0.880788 16.446557 0.128972 H -4.072700 0.030960 14.982265 0.138977 H -4.598212 0.927793 16.452922 0.129933 H 3.608632 0.028575 11.480111 0.123295 H -4.083896 -5.366766 14.295037 0.128382 H 7.166692 -0.474483 10.306058 0.112616 H 6.328098 14.112695 1.742894 0.129055 H 2.102869 0.939962 6.301077 0.128098 H 2.094022 -0.868844 6.301440 0.124294 H 9.507602 2.095979 3.921874 0.130048 H -0.002291 5.797321 7.892122 0.115781 H -0.859830 6.636453 16.447830 0.130608 H 1.857016 7.546266 11.477383 0.124456 H -1.378735 -2.037539 14.294673 0.129340 H -1.706123 8.050156 10.307149 0.113222 H 1.579594 7.538661 0.834530 0.099904 H 10.053756 8.447256 1.737620 0.129445 H 3.354203 6.643228 6.300349 0.127805 H 3.362995 8.451959 6.299076 0.123696 H -1.392551 2.113472 14.263212 0.130000 H -0.011848 5.791994 10.326608 0.117302 H 4.453064 7.543594 3.933695 0.098921 H 10.060910 6.638675 1.735256 0.130427 H 9.533869 7.537754 3.204094 0.139118 H 1.853028 7.554746 6.705703 0.123081 H 9.544791 12.942597 3.890050 0.128181 H -1.705632 8.049939 7.878846 0.112601 H 1.580364 7.536658 17.348374 0.099404 H 4.455525 7.538242 14.250846 0.096974 H -1.386107 7.532846 14.977173 0.139657 H -0.867038 -6.536041 16.442375 0.129506 H 3.357972 6.634895 11.884555 0.127836 H 3.366928 8.443701 11.883828 0.124880 H -4.046269 5.480002 14.263576 0.130325 H 5.463242 1.778435 10.293510 0.115680 H 3.880641 0.039922 0.837076 0.098936 H 1.005371 0.036990 3.934604 0.097487 H 6.320671 0.940352 1.737802 0.130348 H 6.846948 0.043509 3.208459 0.139303 H 3.603770 0.028666 6.708067 0.124536 H 6.840067 9.612920 3.890413 0.128607 H 7.167182 -0.474699 7.877755 0.113580 H 2.109151 0.942115 11.887465 0.127213 H 2.096809 -0.866691 11.884192 0.123681 H 5.193142 0.013064 13.258830 0.122616 H 5.189699 0.019159 4.930439 0.123437 H 0.271197 7.556522 13.255011 0.124017 H 0.268191 7.562767 4.926984 0.123061 H 8.193357 3.789593 0.184764 0.134031 H -2.731696 -3.701416 18.026873 0.133644 H -2.732898 3.785938 18.001050 0.133588 H 8.192811 11.276947 0.158213 0.134383 C 6.689234 5.787830 1.236792 0.592111 C 7.440176 4.750169 1.966211 -0.001696 C 7.425650 4.727243 3.368309 -0.144684 C 7.212399 3.072358 6.189782 0.440117 C 7.210433 3.066360 7.674078 -0.066933 C 6.234826 2.347495 8.383129 -0.085537 C 3.662752 0.028784 16.291072 0.008042 C 4.710281 0.024143 15.361068 0.145118 C 2.048917 0.033134 14.549997 0.002787 C -4.786125 0.025265 15.833708 -0.405752 C -4.237076 -5.694035 16.968843 0.592346 C -3.484223 -4.659595 16.244699 -0.005895 C -3.496565 -4.640265 14.844419 -0.149750 C -3.121395 -2.524039 11.979847 0.430484 C -3.104630 -2.531899 10.501552 -0.069155 C 7.454486 -1.380532 9.787409 -0.082878 C 4.708366 0.032499 2.827837 0.147283 C 3.056687 0.030770 4.608375 0.129838 C 6.134287 0.036920 2.356289 -0.407435 C 2.697681 0.032563 6.065029 -0.400994 C 9.689180 1.785057 1.236065 0.590839 C 8.934415 2.819418 1.965847 -0.001331 C 8.938620 2.833570 3.368127 -0.147720 C -1.735886 4.510234 6.212332 0.428139 C -1.737579 4.516146 7.690627 -0.065583 C -0.767924 5.231487 8.408952 -0.083921 C -1.225662 -1.709539 16.968116 0.596765 C -1.978953 -2.743825 16.244335 -0.006556 C -1.966284 -2.763745 14.844055 -0.148855 C -2.340691 -4.881000 11.980211 0.431733 C -2.356910 10.107571 10.501916 -0.069093 C -1.993699 8.956208 9.788137 -0.084318 C 1.798308 7.543077 1.894560 0.008650 C 0.750724 7.547793 2.824746 0.146674 C 2.401421 7.550858 4.606374 0.127869 C -0.674870 7.542926 2.352470 -0.406514 C 2.759445 7.550404 6.063029 -0.397357 C -1.228720 1.787626 16.948839 0.593682 C -1.979608 2.825212 16.219603 -0.001383 C -1.964973 2.848138 14.817505 -0.145054 C -1.751339 4.503099 11.995850 0.439982 C -1.749483 4.509246 10.511554 -0.067728 C -0.773876 5.228111 9.802503 -0.085503 C 3.412307 7.545693 3.635453 0.002908 C 9.697917 13.269941 1.216425 0.592890 C 8.945228 12.235276 1.940388 -0.006581 C 8.957570 12.215946 3.340667 -0.148472 C 8.582509 10.099420 6.205239 0.430778 C 8.565744 10.107280 7.683534 -0.068161 C -1.993481 8.955913 8.397677 -0.083468 C 1.799513 7.540032 16.288344 0.006648 C 0.752530 7.543631 15.357613 0.146598 C 2.404264 7.544686 13.576893 0.129117 C 3.414549 7.540638 14.548360 0.002464 C -0.673392 7.539659 15.829161 -0.408478 C 2.763106 7.542518 12.120421 -0.400790 C -4.228175 5.790774 16.949385 0.591833 C -3.473574 4.756338 16.219785 -0.003059 C -3.477561 4.742186 14.817505 -0.147801 C 7.196837 3.065522 11.973300 0.428285 C 7.198529 3.059609 10.495005 -0.066678 C 6.228874 2.344119 9.776680 -0.083000 C 3.661383 0.036248 1.897106 0.006522 C 2.046347 0.034894 3.637090 0.000886 C 6.687049 9.284995 1.216788 0.595833 C 7.440340 10.319431 1.940569 -0.004867 C 7.427507 10.339126 3.341031 -0.147622 C 7.801586 -2.524619 6.204876 0.430009 C 7.817915 -2.532039 7.683171 -0.067454 C 7.454759 -1.380602 8.396768 -0.085115 C 3.059966 0.028343 13.579257 0.126995 C 2.702106 0.033217 12.122421 -0.397683 C 4.398949 0.020627 13.994795 -0.162885 C 4.395888 0.026352 4.193928 -0.163114 C 1.065008 7.549478 13.991522 -0.163744 C 1.062384 7.554904 4.191019 -0.164864 C 8.178613 3.777595 4.066630 0.195773 C 8.189644 3.786743 1.268617 -0.106311 C 8.194670 3.789566 8.383492 0.029727 C -2.731370 -3.702152 14.141733 0.196740 C -2.731642 -3.701637 16.942838 -0.106675 C -2.730661 -3.702662 9.802867 0.033258 C -2.717663 3.798160 14.119002 0.196307 C -2.729021 3.788863 16.917015 -0.104976 C -2.733610 3.786040 9.802139 0.031562 C 8.192484 11.277683 4.043353 0.195642 C 8.192866 11.277168 1.242248 -0.108781 C 8.191666 11.278193 8.382219 0.031728 N 2.366092 0.032081 15.873170 -0.229856 N 2.364450 0.036321 2.314099 -0.231257 N 3.096446 7.539659 15.871351 -0.231491 N 3.094968 7.543225 2.312462 -0.229570 N 8.174518 3.773770 5.501280 -0.217737 N -2.731316 -3.702372 12.705628 -0.224773 N -2.713567 3.801836 12.684351 -0.216903 N 8.192321 11.277903 5.479458 -0.224433 O 7.130755 6.214568 0.125480 -0.548756 O 5.614837 6.249992 1.730709 -0.544405 O 6.354749 2.451922 5.580387 -0.455125 O -3.794735 -6.127439 18.076337 -0.533980 O 5.611674 -6.151778 16.470017 -0.533544 O -3.483896 -1.525408 12.581785 -0.443769 O 9.249623 1.358327 0.124025 -0.537361 O -0.157822 1.325064 1.730891 -0.531281 O -0.880202 5.125730 5.596390 -0.431821 O -1.668276 -1.275168 18.075064 -0.548927 O -0.151538 -1.253291 16.470017 -0.546567 O -1.978135 9.101739 12.582695 -0.444190 O -1.670351 1.360888 18.060152 -0.550476 O -0.154269 1.325539 16.455104 -0.544592 O -0.893744 5.123610 12.605427 -0.455196 O 9.255576 13.703345 0.108931 -0.533759 O -0.150832 13.727684 1.715252 -0.533869 O 8.945229 9.101089 5.603301 -0.443961 O -3.788618 6.217654 18.061425 -0.536889 O 5.618937 6.250767 16.454559 -0.532168 O 6.341153 2.450025 12.589241 -0.432123 O 7.129718 8.850550 0.110022 -0.547323 O 5.612652 8.828822 1.715070 -0.547836 O 7.438812 -1.526358 5.602392 -0.443407 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 0.933945 0.038294 17.223076 0.911655 59.732790 0.88363194E+03 0.23022793E+05 12.940564 10.108892 1.317574 2.374447 0.994884 39.005098 92.535212 0.542066 0.433678 -1.134979 0.049495 -0.001042 -0.050319 0.070589 0.001816 0.176496 -0.001268 -0.171229 -0.171420 -0.233602 0.114169 0.119432 16.493005 18.340269 0.026945 1.748834 17.518672 -0.012394 13.620074 0.681352 2 Cu 0.933176 0.040146 0.963101 0.892933 60.617009 0.89959024E+03 0.23575394E+05 13.158897 10.277310 1.245592 2.349219 0.994311 39.375359 94.098464 0.530819 0.440297 -1.129169 0.050613 -0.000424 0.051550 0.072244 0.000194 -0.177087 0.000554 -0.171909 -0.172895 -0.234473 0.114758 0.119715 16.773934 18.712006 0.015310 -1.738147 17.757203 0.013163 13.852594 0.095807 3 Cu 4.527774 7.535760 17.222167 0.893640 60.570577 0.89884584E+03 0.23548444E+05 13.144280 10.266502 1.257095 2.352676 0.994493 39.354351 93.999928 0.531665 0.439735 -1.129652 -0.049929 0.000369 -0.051305 0.071591 0.000242 -0.177662 0.001122 -0.171312 -0.174333 -0.235022 0.114646 0.120376 16.754496 18.690457 0.016000 -1.736602 17.737284 0.012890 13.835747 0.109137 4 Cu 4.526951 7.537088 0.962374 0.917081 59.446535 0.87918938E+03 0.22865687E+05 12.860298 10.050831 1.333929 2.380629 0.995128 38.886995 92.007184 0.546577 0.430876 -1.137441 -0.047757 0.000735 0.048715 0.068224 0.001476 0.173430 -0.001862 -0.168560 -0.170504 -0.229796 0.112697 0.117099 16.384431 18.210524 0.024604 1.739935 17.406641 -0.012878 13.536129 -0.763598 5 H 6.853119 5.461760 3.922602 0.130166 1.491132 0.12424680E+02 0.13496220E+03 2.092632 2.009368 -1.263098 2.262217 0.996617 3.817896 10.921127 0.462715 1.218611 -0.724063 -0.026540 0.032484 0.022898 0.047791 -0.010721 -0.008253 0.008280 -0.012554 0.018767 -0.016085 -0.003196 0.019281 2.122735 2.045560 -0.495312 -0.169986 2.299698 0.218149 2.022948 -0.000143 6 H 5.472907 1.783611 7.859024 0.117081 1.626402 0.12808474E+02 0.14007260E+03 2.195568 2.018036 -1.344226 2.209424 0.996072 3.989022 11.416998 0.469741 1.192317 -0.728650 -0.037112 -0.025515 -0.020881 0.049642 0.014678 0.002231 0.001433 0.011761 -0.008690 -0.014364 -0.003239 0.017603 2.280349 2.392173 0.525647 0.512047 2.144898 0.367140 2.303975 0.000005 7 H 3.881083 0.030728 17.351283 0.099868 1.548474 0.12642066E+02 0.13938204E+03 2.198525 2.059711 -1.667124 2.062858 0.990106 4.373727 13.046130 0.441460 1.258420 -0.710735 0.010168 0.000320 0.050197 0.051218 -0.000020 0.002926 -0.000168 0.025506 0.033195 -0.018287 0.005642 0.012645 2.242265 2.024880 -0.001700 0.140657 1.652313 0.000216 3.049601 -0.000132 8 H 1.008214 0.037854 14.251573 0.097882 1.769037 0.14370558E+02 0.16139341E+03 2.302195 2.122873 -1.463466 2.153089 0.992914 4.139746 11.922696 0.463755 1.175995 -0.732745 -0.051469 0.000481 -0.013794 0.053287 0.000596 0.005673 -0.000019 0.039619 0.019507 -0.023070 0.003953 0.019118 2.400519 3.433980 0.002400 0.157917 1.762533 -0.002922 2.005044 -0.000145 9 H -4.594662 -0.880788 16.446557 0.128972 1.508822 0.13014591E+02 0.14320522E+03 2.105377 2.046525 -1.114992 2.292750 0.999033 4.060717 11.740661 0.461257 1.206799 -0.724885 0.000005 -0.027845 0.012487 0.030517 0.001811 0.002016 -0.010223 -0.009156 -0.010885 -0.010881 -0.001900 0.012781 2.132077 1.961503 -0.339668 0.194156 2.425871 -0.446267 2.008857 -0.000007 10 H -4.072700 0.030960 14.982265 0.138977 1.372008 0.11452501E+02 0.12341474E+03 2.058115 1.983797 -1.249090 2.245343 0.997074 4.120731 12.225894 0.441077 1.288621 -0.705221 0.014163 -0.000342 -0.027655 0.031073 0.000086 -0.004934 -0.001659 0.023733 0.015127 -0.014533 0.001921 0.012612 2.109288 2.344356 -0.023061 -0.498863 1.746019 0.033836 2.237491 -0.000032 11 H -4.598212 0.927793 16.452922 0.129933 1.504942 0.12962939E+02 0.14247409E+03 2.101639 2.042376 -1.108333 2.297074 0.999063 4.044679 11.681974 0.461822 1.206700 -0.725007 -0.000689 0.028047 0.012434 0.030687 -0.002388 0.002767 0.010130 -0.009525 -0.011948 -0.011558 -0.001317 0.012876 2.128048 1.948648 0.320397 0.189572 2.418296 0.448175 2.017201 -0.000011 12 H 3.608632 0.028575 11.480111 0.123295 1.642766 0.13389254E+02 0.14634668E+03 2.118615 1.989476 -1.146237 2.273274 0.999230 3.885446 10.703739 0.505507 1.108542 -0.750711 0.027137 0.000204 -0.007673 0.028201 -0.000636 -0.006565 -0.000886 0.013531 0.008736 -0.008424 -0.002361 0.010784 2.177078 2.529791 0.049707 -0.658019 1.647827 -0.041204 2.353617 -0.000019 13 H -4.083896 -5.366766 14.295037 0.128382 1.549802 0.13056066E+02 0.14370123E+03 2.144483 2.055943 -1.433126 2.182380 0.993729 3.953678 11.413373 0.458371 1.214062 -0.724174 -0.025964 -0.034436 -0.024076 0.049393 0.012049 0.011043 0.006006 -0.014431 0.016789 -0.018966 -0.000955 0.019921 2.172913 2.128312 0.516078 0.136252 2.283888 0.238237 2.106538 0.000031 14 H 7.166692 -0.474483 10.306058 0.112616 1.649525 0.13035164E+02 0.14399983E+03 2.248266 2.056895 -1.561289 2.107506 0.993631 4.242423 12.434007 0.455535 1.217136 -0.720771 -0.012422 0.041908 0.022652 0.049231 -0.006764 -0.001476 0.007283 -0.021286 -0.006361 -0.011602 -0.004999 0.016601 2.349551 1.736757 -0.398038 -0.186253 3.033556 0.522392 2.278341 -0.000005 15 H 6.328098 14.112695 1.742894 0.129055 1.508530 0.13008856E+02 0.14311319E+03 2.104484 2.045589 -1.106510 2.296140 0.999055 4.057766 11.727418 0.461569 1.206226 -0.725037 -0.000459 -0.027898 -0.012350 0.030513 0.001668 -0.002325 0.010195 -0.009059 -0.011531 -0.011079 -0.001649 0.012728 2.131056 1.960896 -0.339846 -0.195188 2.423114 0.447033 2.009157 0.000026 16 H 2.102869 0.939962 6.301077 0.128098 1.596961 0.13528117E+02 0.14687377E+03 2.007422 1.947104 -1.106398 2.289809 0.999458 3.742624 9.968159 0.536818 1.050926 -0.767905 -0.011200 0.028702 -0.005348 0.031271 -0.009207 0.000090 -0.001390 -0.014141 -0.011878 -0.009680 -0.004003 0.013683 2.000550 1.990162 -0.462064 -0.160205 2.206393 0.275206 1.805096 0.000019 17 H 2.094022 -0.868844 6.301440 0.124294 1.677312 0.14335986E+02 0.15747722E+03 2.052929 1.987535 -1.131218 2.273977 0.999439 3.787140 10.053687 0.539613 1.033316 -0.773315 -0.011658 -0.027666 -0.004985 0.030433 0.009486 0.000006 0.001206 -0.012637 -0.011590 -0.009522 -0.003873 0.013395 2.043304 2.033469 0.509740 -0.173162 2.259646 -0.259573 1.836796 0.000043 18 H 9.507602 2.095979 3.921874 0.130048 1.488299 0.12394930E+02 0.13456037E+03 2.090148 2.007106 -1.255828 2.265482 0.996576 3.815362 10.911217 0.462919 1.218786 -0.724026 0.026140 -0.032706 0.023388 0.047958 -0.011020 0.007447 -0.008266 -0.012308 0.018316 -0.015963 -0.002971 0.018934 2.120390 2.045268 -0.493169 0.168271 2.295781 -0.219521 2.020119 0.000029 19 H -0.002291 5.797321 7.892122 0.115781 1.625851 0.12805515E+02 0.14000436E+03 2.195004 2.017954 -1.337558 2.213227 0.996099 3.978051 11.376759 0.469791 1.192495 -0.728767 0.037483 0.025322 -0.020858 0.049812 0.014845 -0.001857 -0.001211 0.011582 -0.007887 -0.014620 -0.002873 0.017493 2.279023 2.397788 0.528149 -0.510353 2.147413 -0.365743 2.291867 -0.000001 20 H -0.859830 6.636453 16.447830 0.130608 1.503535 0.12957857E+02 0.14242576E+03 2.101549 2.042967 -1.107225 2.297559 0.999072 4.044985 11.688927 0.461350 1.207871 -0.724721 0.000800 -0.027996 0.011885 0.030425 -0.002480 -0.002478 -0.010164 -0.009526 -0.011951 -0.011448 -0.001480 0.012928 2.127443 1.948015 0.320301 -0.187412 2.420040 -0.446606 2.014274 0.000021 21 H 1.857016 7.546266 11.477383 0.124456 1.632493 0.13288080E+02 0.14497370E+03 2.110631 1.982735 -1.141870 2.276502 0.999216 3.871661 10.657877 0.506035 1.109426 -0.750520 -0.027004 -0.000123 -0.007480 0.028021 -0.000363 0.006710 0.000945 0.013156 0.008768 -0.008213 -0.002612 0.010825 2.168320 2.518919 0.050837 0.652801 1.642824 0.040895 2.343218 0.000036 22 H -1.378735 -2.037539 14.294673 0.129340 1.551453 0.13078645E+02 0.14406281E+03 2.149429 2.060474 -1.495408 2.156449 0.993887 3.955513 11.436338 0.456787 1.217315 -0.723434 0.026019 0.034454 -0.023530 0.049171 0.011843 -0.011147 -0.006057 -0.014532 0.017075 -0.018944 -0.000976 0.019919 2.177971 2.134013 0.518186 -0.136612 2.288119 -0.238477 2.111782 0.000104 23 H -1.706123 8.050156 10.307149 0.113222 1.643324 0.12973209E+02 0.14316263E+03 2.244108 2.053138 -1.558056 2.109420 0.993486 4.234804 12.410103 0.455516 1.218485 -0.720482 0.012420 -0.042082 0.022749 0.049424 -0.006647 0.001462 -0.007182 -0.020885 -0.006311 -0.011378 -0.004949 0.016327 2.345660 1.733651 -0.396749 0.186140 3.028222 -0.523636 2.275108 0.000006 24 H 1.579594 7.538661 0.834530 0.099904 1.548436 0.12639288E+02 0.13932414E+03 2.197176 2.058454 -1.664578 2.063842 0.990112 4.371617 13.032568 0.441989 1.257162 -0.711013 -0.010538 -0.000461 -0.050395 0.051487 0.000124 0.002853 -0.000036 0.025466 0.033359 -0.018293 0.005678 0.012615 2.240865 2.023605 -0.001006 0.141111 1.651360 0.003390 3.047631 -0.000153 25 H 10.053756 8.447256 1.737620 0.129445 1.507439 0.13000110E+02 0.14301514E+03 2.104769 2.045949 -1.114698 2.293186 0.999036 4.058152 11.734414 0.461102 1.207463 -0.724739 -0.000017 0.027739 -0.012533 0.030439 0.001751 0.002124 -0.010233 -0.009057 -0.011014 -0.010952 -0.001799 0.012752 2.131397 1.961771 -0.339540 0.195793 2.421534 -0.446560 2.010886 -0.000029 26 H 3.354203 6.643228 6.300349 0.127805 1.602725 0.13587135E+02 0.14766032E+03 2.011261 1.950488 -1.106464 2.289144 0.999444 3.748859 9.986423 0.536760 1.050001 -0.768151 0.011453 -0.028800 -0.005432 0.031466 -0.009540 0.000060 0.001450 -0.013956 -0.011688 -0.009956 -0.003902 0.013858 2.004441 1.993474 -0.463700 0.160827 2.210898 -0.276279 1.808951 -0.000031 27 H 3.362995 8.451959 6.299076 0.123696 1.679998 0.14362951E+02 0.15783049E+03 2.054176 1.988618 -1.125304 2.275811 0.999391 3.790115 10.059849 0.539844 1.032501 -0.773552 0.011830 0.027675 -0.004430 0.030422 0.009697 -0.000143 -0.001352 -0.012616 -0.012177 -0.009588 -0.004099 0.013687 2.044524 2.034245 0.510513 0.173089 2.261944 0.259834 1.837384 -0.000013 28 H -1.392551 2.113472 14.263212 0.130000 1.490356 0.12415597E+02 0.13483441E+03 2.091652 2.008428 -1.262396 2.262542 0.996586 3.816958 10.916080 0.462910 1.218362 -0.724124 0.026644 -0.032468 -0.023067 0.047918 -0.010805 -0.008144 0.008262 -0.012667 0.018471 -0.016108 -0.003139 0.019247 2.121776 2.044606 -0.495105 -0.169748 2.298897 0.218096 2.021826 0.000093 29 H -0.011848 5.791994 10.326608 0.117302 1.625817 0.12802913E+02 0.14000566E+03 2.195774 2.018166 -1.347928 2.208066 0.996062 3.987922 11.416017 0.469497 1.192989 -0.728500 0.037126 0.025320 0.020648 0.049455 0.014636 0.002220 0.001466 0.011722 -0.008973 -0.014270 -0.003334 0.017605 2.280605 2.392624 0.525787 0.512375 2.145103 0.367217 2.304087 -0.000000 30 H 4.453064 7.543594 3.933695 0.098921 1.767792 0.14358235E+02 0.16123245E+03 2.301845 2.122509 -1.462695 2.153653 0.992978 4.137184 11.917382 0.463581 1.176601 -0.732597 0.051050 -0.000516 0.013706 0.052860 0.000423 0.005774 0.000067 0.039681 0.019065 -0.023023 0.003770 0.019253 2.400189 3.433613 0.006455 0.157760 1.762282 -0.001910 2.004672 -0.000159 31 H 10.060910 6.638675 1.735256 0.130427 1.503506 0.12948842E+02 0.14229878E+03 2.101485 2.042226 -1.112110 2.295849 0.999034 4.043302 11.682076 0.461454 1.207836 -0.724743 0.000770 -0.027946 -0.012245 0.030520 -0.002389 0.002766 0.010168 -0.009746 -0.011972 -0.011581 -0.001411 0.012992 2.127981 1.947600 0.320336 0.187794 2.421679 0.447548 2.014663 -0.000030 32 H 9.533869 7.537754 3.204094 0.139118 1.371988 0.11454246E+02 0.12345438E+03 2.059187 1.984823 -1.251094 2.244648 0.997024 4.122410 12.237129 0.440613 1.289759 -0.704974 -0.014252 0.000439 0.027676 0.031133 0.000154 -0.004940 -0.001664 0.023893 0.015188 -0.014621 0.001944 0.012677 2.110378 2.345246 -0.022058 -0.499085 1.747096 0.033699 2.238793 -0.000041 33 H 1.853028 7.554746 6.705703 0.123081 1.644824 0.13410339E+02 0.14661578E+03 2.119212 1.990118 -1.139114 2.275740 0.999201 3.886824 10.704407 0.505843 1.107514 -0.750983 -0.027394 -0.000036 0.007896 0.028509 -0.000632 -0.006448 -0.001103 0.013588 0.009129 -0.008572 -0.002132 0.010704 2.177549 2.530007 0.049514 -0.658230 1.648104 -0.040559 2.354537 -0.000030 34 H 9.544791 12.942597 3.890050 0.128181 1.555123 0.13113626E+02 0.14451448E+03 2.150791 2.061576 -1.490826 2.157267 0.993972 3.960277 11.444941 0.457310 1.215366 -0.723875 0.025795 0.034302 0.024194 0.049268 0.012169 0.011021 0.006083 -0.014190 0.017209 -0.018992 -0.001041 0.020033 2.179458 2.134589 0.518822 0.136940 2.291151 0.239378 2.112634 0.000033 35 H -1.705632 8.049939 7.878846 0.112601 1.648878 0.13029016E+02 0.14391532E+03 2.247718 2.056439 -1.557542 2.108982 0.993595 4.241904 12.431876 0.455575 1.217170 -0.720764 0.012470 -0.042035 -0.022565 0.049311 -0.006842 -0.001516 0.007352 -0.021021 -0.005266 -0.011716 -0.004771 0.016488 2.348967 1.736447 -0.397847 -0.186257 3.032517 0.522234 2.277935 0.000004 36 H 1.580364 7.536658 17.348374 0.099404 1.548528 0.12645059E+02 0.13937878E+03 2.195878 2.057931 -1.663723 2.064246 0.990063 4.368499 13.015263 0.442444 1.255949 -0.711311 -0.010685 -0.000315 0.050112 0.051240 0.000294 -0.002801 -0.000107 0.025416 0.032357 -0.018104 0.005758 0.012347 2.238954 2.022901 -0.001449 -0.140296 1.650742 -0.000638 3.043220 0.000166 37 H 4.455525 7.538242 14.250846 0.096974 1.774284 0.14417990E+02 0.16203425E+03 2.304829 2.124832 -1.463919 2.152006 0.993022 4.147160 11.941942 0.464118 1.174291 -0.733126 0.051178 -0.000673 -0.013704 0.052986 0.000634 -0.005724 0.000105 0.039894 0.019858 -0.023268 0.004027 0.019242 2.403721 3.441203 0.006269 -0.157127 1.763415 0.002642 2.006547 0.000166 38 H -1.386107 7.532846 14.977173 0.139657 1.367512 0.11414108E+02 0.12296081E+03 2.057458 1.983485 -1.266324 2.238456 0.996902 4.126421 12.261286 0.439880 1.292549 -0.704324 -0.013801 -0.000084 -0.027662 0.030914 0.000107 0.005234 0.001693 0.023470 0.014788 -0.014354 0.001548 0.012806 2.108415 2.342154 -0.019691 0.499091 1.746902 -0.031333 2.236189 0.000047 39 H -0.867038 -6.536041 16.442375 0.129506 1.505585 0.12975404E+02 0.14264641E+03 2.101350 2.042647 -1.103434 2.297731 0.999050 4.052935 11.707552 0.462029 1.205860 -0.725127 0.000380 0.027688 0.012209 0.030263 0.001702 -0.002289 0.010175 -0.009048 -0.011623 -0.011071 -0.001639 0.012710 2.127860 1.957842 -0.339069 -0.194510 2.419813 0.445979 2.005925 0.000022 40 H 3.357972 6.634895 11.884555 0.127836 1.597265 0.13532196E+02 0.14693262E+03 2.007982 1.947661 -1.104337 2.290916 0.999452 3.742956 9.970310 0.536619 1.051211 -0.767835 0.011372 -0.028876 0.005527 0.031523 -0.009085 -0.000103 -0.001350 -0.013933 -0.011618 -0.009596 -0.003867 0.013463 2.001114 1.990706 -0.462209 -0.160193 2.207147 0.275263 1.805488 0.000007 41 H 3.366928 8.443701 11.883828 0.124880 1.675441 0.14316024E+02 0.15720411E+03 2.051346 1.986100 -1.126590 2.275926 0.999428 3.784943 10.046328 0.539826 1.033263 -0.773321 0.011785 0.027431 0.004861 0.030248 0.009328 0.000142 0.001198 -0.012720 -0.011689 -0.009377 -0.003935 0.013312 2.041698 2.032033 0.509005 -0.173112 2.257382 -0.259343 1.835680 0.000024 42 H -4.046269 5.480002 14.263576 0.130325 1.488413 0.12397960E+02 0.13461382E+03 2.091065 2.007999 -1.258531 2.264494 0.996662 3.815883 10.916807 0.462550 1.219574 -0.723843 -0.026014 0.032681 -0.023145 0.047754 -0.011057 0.007507 -0.008502 -0.012350 0.018573 -0.016031 -0.003166 0.019198 2.121322 2.045940 -0.493358 0.168225 2.296969 -0.219616 2.021057 0.000027 43 H 5.463242 1.778435 10.293510 0.115680 1.626542 0.12809747E+02 0.14005846E+03 2.195012 2.017736 -1.336818 2.213067 0.996103 3.981095 11.384791 0.470022 1.191844 -0.728886 -0.037486 -0.025660 0.020785 0.049956 0.014804 -0.001734 -0.001123 0.011820 -0.007724 -0.014653 -0.002788 0.017441 2.279233 2.398453 0.528519 -0.511091 2.147137 -0.365970 2.292109 -0.000009 44 H 3.880641 0.039922 0.837076 0.098936 1.550601 0.12665183E+02 0.13964096E+03 2.196734 2.058700 -1.660854 2.065105 0.990120 4.370983 13.019932 0.442689 1.254891 -0.711538 0.010585 0.000124 -0.050441 0.051540 0.000175 -0.002897 -0.000038 0.025505 0.032040 -0.018094 0.005721 0.012372 2.239837 2.023770 -0.001396 -0.140467 1.651300 -0.001085 3.044439 0.000152 45 H 1.005371 0.036990 3.934604 0.097487 1.771778 0.14395282E+02 0.16174289E+03 2.304430 2.124555 -1.466219 2.151395 0.992926 4.144826 11.940533 0.463611 1.175837 -0.732760 -0.050936 0.000564 0.013885 0.052798 0.000605 -0.005595 0.000176 0.039793 0.019584 -0.023172 0.004048 0.019124 2.403276 3.440140 0.006731 -0.156959 1.763296 0.002482 2.006391 0.000170 46 H 6.320671 0.940352 1.737802 0.130348 1.502563 0.12943931E+02 0.14220240E+03 2.098589 2.040199 -1.106424 2.297488 0.999070 4.042469 11.670176 0.462333 1.205897 -0.725181 -0.000643 0.028158 -0.011888 0.030571 -0.002450 -0.002537 -0.010166 -0.009893 -0.011647 -0.011411 -0.001636 0.013047 2.124432 1.945175 0.319660 -0.186757 2.416949 -0.445596 2.011174 0.000024 47 H 6.846948 0.043509 3.208459 0.139303 1.369263 0.11432852E+02 0.12321273E+03 2.059170 1.985064 -1.262917 2.239635 0.996954 4.129309 12.272183 0.439723 1.292486 -0.704335 0.013871 0.000295 0.027762 0.031036 0.000121 0.005172 0.001517 0.023274 0.014818 -0.014231 0.001557 0.012674 2.110219 2.344215 -0.019588 0.499719 1.748243 -0.031356 2.238199 0.000049 48 H 3.603770 0.028666 6.708067 0.124536 1.634158 0.13304881E+02 0.14520245E+03 2.112029 1.983936 -1.142454 2.276018 0.999201 3.873234 10.663776 0.505903 1.109368 -0.750532 0.026822 0.000225 0.007720 0.027912 -0.000388 0.006593 0.000936 0.013285 0.008004 -0.008155 -0.002562 0.010717 2.169811 2.520857 0.050811 0.653582 1.643702 0.040822 2.344874 0.000042 49 H 6.840067 9.612920 3.890413 0.128607 1.552806 0.13089705E+02 0.14419945E+03 2.149608 2.060468 -1.491825 2.157399 0.993849 3.957705 11.439204 0.457129 1.216279 -0.723667 -0.026158 -0.034489 0.023708 0.049354 0.011912 -0.011126 -0.006023 -0.014769 0.017161 -0.019070 -0.000871 0.019940 2.178271 2.134295 0.518683 -0.136700 2.288741 -0.238767 2.111778 -0.000141 50 H 7.167182 -0.474699 7.877755 0.113580 1.643414 0.12974612E+02 0.14319768E+03 2.245156 2.053987 -1.564257 2.107027 0.993578 4.235683 12.417972 0.455127 1.219361 -0.720273 -0.012765 0.041704 -0.022845 0.049234 -0.006483 0.001347 -0.006992 -0.021263 -0.006425 -0.011430 -0.004831 0.016260 2.346815 1.734344 -0.397021 0.186300 3.029848 -0.524008 2.276253 0.000010 51 H 2.109151 0.942115 11.887465 0.127213 1.602589 0.13587842E+02 0.14768706E+03 2.012354 1.951555 -1.108845 2.288268 0.999466 3.749309 9.992051 0.536132 1.051096 -0.767862 -0.011412 0.029371 0.005373 0.031965 -0.009237 -0.000131 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0.769242 0.353798 -1.145870 -0.006950 0.034335 -0.016486 0.038717 0.025665 0.014561 -0.050190 0.068569 -0.233619 -0.104894 0.023098 0.081796 8.285306 5.617492 -2.419009 1.374070 10.090809 -3.053790 9.147618 -0.000031 169 O -1.670351 1.360888 18.060152 -0.550476 39.273394 0.60564107E+03 0.15035242E+05 9.281786 7.680147 0.152577 2.080263 0.998557 28.433818 76.546978 0.675548 0.365220 -1.131405 0.029091 -0.000425 -0.008125 0.030207 0.070106 0.013449 -0.000430 -0.079978 0.128093 -0.103022 0.041406 0.061616 10.686967 8.026649 -1.168575 0.410441 11.343384 -5.623303 12.690869 -0.052400 170 O -0.154269 1.325539 16.455104 -0.544592 38.323470 0.55792837E+03 0.13573801E+05 9.144871 7.340632 0.189616 2.092430 0.998962 28.155451 75.113381 0.695126 0.362176 -1.133417 -0.008802 -0.003051 0.029253 0.030700 0.002184 0.015487 0.063203 0.030340 -0.195860 -0.100522 0.040907 0.059615 11.213818 15.435819 -6.595586 0.537457 11.260977 -1.015177 6.944658 0.054186 171 O -0.893744 5.123610 12.605427 -0.455196 28.673344 0.40797756E+03 0.91451389E+04 7.361118 6.208738 0.863167 2.346392 0.999346 25.845873 65.401727 0.771170 0.354325 -1.143807 -0.029075 -0.019337 -0.012626 0.037130 -0.040735 0.050823 0.040364 -0.030598 -0.246219 -0.118357 0.033655 0.084702 8.145170 8.350510 3.240502 2.689717 7.456617 2.050215 8.628384 -0.000062 172 O 9.255576 13.703345 0.108931 -0.533759 38.524794 0.59106555E+03 0.14582342E+05 9.159361 7.582627 0.156484 2.085973 0.998514 28.140981 75.489938 0.680580 0.364783 -1.131897 0.028057 0.001127 0.007333 0.029021 -0.065501 -0.013803 -0.003294 -0.080527 0.132266 -0.100224 0.044016 0.056208 10.518297 7.908981 1.108216 -0.365936 11.219352 -5.527486 12.426556 0.005369 173 O -0.150832 13.727684 1.715252 -0.533869 38.055354 0.55226001E+03 0.13404143E+05 9.109530 7.307798 0.178662 2.091526 0.998890 28.017804 74.703352 0.695905 0.362627 -1.132853 -0.009265 0.004667 -0.027482 0.029375 0.000584 -0.017597 0.060662 0.031663 -0.184914 -0.096795 0.040462 0.056333 11.138574 15.391728 6.532432 -0.498640 11.143505 -0.974682 6.880490 0.004416 174 O 8.945229 9.101089 5.603301 -0.443961 29.334905 0.41721541E+03 0.93918571E+04 7.466360 6.275446 0.812050 2.332795 0.999352 25.669596 64.803072 0.768696 0.353965 -1.145664 -0.007571 0.035774 0.016635 0.040173 0.024941 -0.014552 0.050819 0.068331 -0.235140 -0.105622 0.024103 0.081520 8.286163 5.623836 -2.420467 -1.373711 10.084370 3.046138 9.150284 0.000058 175 O -3.788618 6.217654 18.061425 -0.536889 38.773302 0.59641141E+03 0.14748649E+05 9.203527 7.620773 0.152944 2.083553 0.998504 28.231499 75.842435 0.678292 0.365160 -1.131508 -0.027587 0.001501 -0.007213 0.028554 0.066048 -0.013936 0.002228 -0.080772 0.130584 -0.100401 0.042902 0.057500 10.586225 7.960948 -1.171031 -0.426391 11.205597 5.556588 12.592131 0.003642 176 O 5.618937 6.250767 16.454559 -0.532168 37.871445 0.54985563E+03 0.13327958E+05 9.073462 7.286869 0.191919 2.096005 0.998948 27.972548 74.473036 0.697793 0.362130 -1.133520 0.008902 0.003181 0.028384 0.029917 0.000282 -0.015189 -0.060247 0.031817 -0.194515 -0.098063 0.041668 0.056396 11.121725 15.364655 -6.522469 -0.525064 11.110735 0.992016 6.889786 0.004910 177 O 6.341153 2.450025 12.589241 -0.432123 27.982041 0.39544057E+03 0.87955010E+04 7.242054 6.113521 0.864604 2.352480 0.999336 25.537902 64.378655 0.776951 0.354432 -1.143684 0.028244 0.017767 -0.014689 0.036458 -0.043455 -0.048336 -0.038808 -0.030908 -0.254956 -0.118406 0.029680 0.088726 8.012623 8.163927 3.106697 -2.719637 7.289718 -2.062450 8.584224 -0.000068 178 O 7.129718 8.850550 0.110022 -0.547323 39.018516 0.60019021E+03 0.14865341E+05 9.236887 7.641000 0.155361 2.082385 0.998573 28.346323 76.207038 0.677918 0.364790 -1.131811 -0.028542 -0.000119 0.007933 0.029624 -0.068870 0.013905 0.000708 -0.079914 0.132549 -0.102762 0.042573 0.060188 10.617690 7.984618 1.126716 0.381068 11.335255 5.590734 12.533197 0.050840 179 O 5.612652 8.828822 1.715070 -0.547836 38.685224 0.56320167E+03 0.13739339E+05 9.213379 7.384328 0.168786 2.084671 0.998871 28.260183 75.584665 0.691536 0.363069 -1.132309 0.011338 -0.003771 -0.028142 0.030573 -0.002528 0.016715 -0.064682 0.035445 -0.187305 -0.100650 0.039865 0.060786 11.277322 15.597374 6.621326 0.520610 11.274847 1.001730 6.959745 -0.055474 180 O 7.438812 -1.526358 5.602392 -0.443407 29.311493 0.41670599E+03 0.93768540E+04 7.460463 6.269899 0.804160 2.330447 0.999319 25.657682 64.745649 0.769407 0.353771 -1.145902 0.007244 -0.035004 0.016592 0.039408 0.025518 0.014537 -0.050374 0.068401 -0.234784 -0.105264 0.023429 0.081836 8.281982 5.616396 -2.418671 1.373631 10.086998 -3.052185 9.142553 0.000089 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.157618 The total net atomic charge of the unit cell is 0.000007 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= 98359 The rms potential error without charges in kcal/mol is= 8.96410 The rms potential error with partial charges in kcal/mol is= 0.82075 The RRMSE value at monopole order= 0.09156 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.81014 The RRMSE value at monopole order with cloud penetration is= 0.09038 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34586 The RRMSE value at dipole order= 0.03858 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.32436 The RRMSE value at dipole order with cloud penetration= 0.03618 ****************************************************** 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.