54 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 4.981000 0.000000 0.000000 }, { 1.642044 10.895965 0.000000 }, { -2.490555 0.000010 12.533443 }] Cu 4.049849 3.317824 2.842334 0.787944 Cu 2.380341 8.765812 9.691109 0.787915 H 1.625203 5.568936 10.929162 0.129395 H 4.751338 4.078360 0.010027 0.095971 H 1.991481 5.388057 2.433995 0.104219 H 1.211189 6.837219 0.839741 0.133813 H 0.442326 10.461221 6.108800 0.133006 H 3.244826 0.758363 4.246330 0.096792 H 1.152519 3.301481 4.893056 0.098887 H 1.741286 2.200990 6.828220 0.132242 H 3.294721 0.120946 1.604281 0.128570 H 5.572360 9.526342 -0.010027 0.095791 H 0.321969 10.836045 10.099448 0.104295 H -2.100380 1.389245 11.693702 0.134299 H 2.111803 5.013239 6.424643 0.132865 H 1.575330 6.206348 8.287113 0.094295 H 4.464029 8.749466 7.640387 0.100398 H 0.071813 7.648972 5.705223 0.132795 C -0.373318 7.336262 10.878277 0.576482 C 0.099465 6.391583 11.959913 0.028815 C 1.168983 5.542787 11.739324 -0.147853 C 4.046714 4.658025 0.186999 0.079728 C 2.416648 5.416385 1.607038 0.094785 C 1.949940 6.302227 0.658006 -0.150861 C 0.723535 0.002186 7.948960 0.551655 C 0.317493 0.751827 6.697371 0.041966 C -0.716514 0.329063 5.892473 -0.152940 C 3.957949 1.048196 4.768975 0.081444 C 0.669627 2.549660 5.150744 0.086973 C 1.032679 1.891545 6.311842 -0.159360 C 1.296200 1.888272 1.655166 0.579121 C 1.768993 0.943591 0.573530 0.027739 C 2.838509 0.094796 0.794119 -0.147306 C 2.377183 10.106017 12.346444 0.080675 C -0.894915 -0.031590 10.926405 0.095996 C -1.361631 0.854253 11.875437 -0.152213 C 4.035071 5.450165 4.584483 0.550032 C 3.629018 6.199809 5.836072 0.041155 C 2.595005 5.777046 6.640970 -0.154453 C 2.288457 6.496181 7.764468 0.085419 C 3.981139 7.997644 7.382699 0.083249 C 4.344202 7.339527 6.221601 -0.157661 N 3.450752 4.597009 1.393719 -0.210073 N -0.359590 2.142150 4.376929 -0.193998 N 1.781231 10.044999 11.139724 -0.210155 N 2.951915 7.590136 8.156514 -0.193861 O 3.407915 7.737234 11.009126 -0.562053 O 0.404208 7.640259 9.965090 -0.573916 O 1.627720 9.912066 8.249763 -0.534590 O 1.748725 0.336692 8.554326 -0.568723 O 0.096435 2.289243 1.524317 -0.563272 O 2.073718 2.192270 2.568353 -0.573762 O 3.297216 4.464080 4.283680 -0.533607 O 0.079267 5.784671 3.979117 -0.568072 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 4.049849 3.317824 2.842334 0.787944 66.223121 0.11182904E+04 0.31018134E+05 14.008396 11.460038 1.218653 2.304605 0.994628 41.746817 103.427135 0.501414 0.440401 -1.126455 -0.051625 -0.034267 -0.001906 0.061992 -0.016293 -0.051712 0.074030 0.043228 0.043979 -0.088062 -0.012822 0.100884 16.611343 13.397008 -4.354625 0.795352 16.901878 -1.416045 19.535144 -0.736017 2 Cu 2.380341 8.765812 9.691109 0.787915 66.285028 0.11196722E+04 0.31067096E+05 14.018462 11.468404 1.218221 2.304375 0.994618 41.762211 103.494379 0.501130 0.440500 -1.126353 -0.052085 -0.035524 0.002851 0.063110 -0.013780 0.051992 -0.073761 0.045682 0.048966 -0.089126 -0.011095 0.100221 16.623134 13.410550 -4.357539 -0.798266 16.914588 1.415059 19.544265 -0.737677 3 H 1.625203 5.568936 10.929162 0.129395 1.054546 0.77133039E+01 0.74946378E+02 1.700658 1.616555 -1.119340 2.358469 0.996739 3.426156 9.505318 0.496163 1.270492 -0.711058 0.020943 0.002206 -0.031104 0.037562 -0.010613 -0.009468 0.001554 0.008902 0.017860 -0.015347 -0.000954 0.016301 1.725133 1.623052 0.019026 -0.369160 1.433588 -0.169497 2.118757 -0.000356 4 H 4.751338 4.078360 0.010027 0.095971 1.088563 0.78473073E+01 0.76783314E+02 1.755504 1.642280 -1.006036 2.395973 0.997820 3.558485 9.994271 0.485686 1.288857 -0.706612 0.035458 -0.028455 -0.015455 0.048019 -0.012369 -0.012809 0.002122 0.010778 0.016176 -0.017703 -0.002868 0.020572 1.808138 2.022826 -0.567542 -0.066604 1.967940 -0.010200 1.433648 -0.000522 5 H 1.991481 5.388057 2.433995 0.104219 1.093998 0.77916154E+01 0.77222908E+02 1.849242 1.700367 -1.329628 2.243525 0.994043 3.912935 11.601203 0.444118 1.391518 -0.683147 -0.022340 0.004640 0.041824 0.047643 -0.008917 -0.006273 0.001885 -0.007902 0.020014 -0.014009 0.002082 0.011927 1.927920 1.793962 -0.008119 -0.451866 1.465246 -0.150969 2.524552 -0.000431 6 H 1.211189 6.837219 0.839741 0.133813 1.021005 0.75188111E+01 0.72854409E+02 1.695359 1.621710 -0.994773 2.423028 0.998128 3.380077 9.475679 0.481916 1.311682 -0.702865 -0.031467 0.021701 0.009725 0.039442 -0.012257 -0.010295 0.000390 0.005417 0.000129 -0.015462 -0.001455 0.016918 1.715503 1.963209 -0.416654 -0.085956 1.717561 -0.036586 1.465739 -0.000520 7 H 0.442326 10.461221 6.108800 0.133006 0.941050 0.65459820E+01 0.61689851E+02 1.641122 1.537005 -1.037009 2.403768 0.997154 3.447513 9.747119 0.480242 1.353340 -0.692630 -0.019349 -0.030338 0.011373 0.037738 0.010959 0.005692 -0.002990 -0.007217 -0.014465 -0.013703 -0.000295 0.013998 1.691794 1.590117 0.407304 -0.100399 2.027426 -0.320233 1.457837 -0.000733 8 H 3.244826 0.758363 4.246330 0.096792 1.140346 0.82454768E+01 0.81344289E+02 1.784141 1.663442 -1.008980 2.392643 0.997850 3.524520 9.805292 0.493360 1.258435 -0.713811 -0.037202 -0.016854 -0.021329 0.046076 0.015972 0.007711 -0.000534 -0.002531 -0.021107 -0.016585 -0.003844 0.020429 1.834868 2.076053 0.188421 0.527358 1.491004 0.076840 1.937547 -0.000736 9 H 1.152519 3.301481 4.893056 0.098887 1.005203 0.70606188E+01 0.68558127E+02 1.772568 1.636636 -1.364560 2.224750 0.993517 3.962981 11.787733 0.443402 1.422632 -0.676581 0.028594 0.034430 -0.011754 0.046273 0.006925 0.004659 -0.003518 -0.004054 -0.006379 -0.010315 0.002036 0.008279 1.851677 1.787562 0.476149 -0.132524 2.201987 -0.258907 1.565482 -0.000647 10 H 1.741286 2.200990 6.828220 0.132242 1.080140 0.81154533E+01 0.79836021E+02 1.726735 1.658786 -1.096888 2.368741 0.997292 3.446867 9.611862 0.489689 1.271450 -0.711157 0.029612 0.013291 0.020634 0.038461 0.014304 0.005876 0.001479 0.003916 -0.009768 -0.013615 -0.003873 0.017488 1.737260 1.924191 0.233302 0.346510 1.602192 0.054850 1.685398 -0.000402 11 H 3.294721 0.120946 1.604281 0.128570 1.057289 0.77390819E+01 0.75267810E+02 1.704358 1.619835 -1.118835 2.358466 0.996804 3.432339 9.530359 0.495339 1.271403 -0.710853 0.021022 0.001797 0.031898 0.038244 -0.010646 0.009472 -0.001540 0.009372 0.017533 -0.015391 -0.000984 0.016375 1.728970 1.626562 0.019091 0.370572 1.436347 0.170087 2.124000 -0.000343 12 H 5.572360 9.526342 -0.010027 0.095791 1.088622 0.78475336E+01 0.76791180E+02 1.756190 1.642783 -1.012377 2.393109 0.997779 3.558541 9.996964 0.485366 1.289610 -0.706462 0.035259 -0.028101 0.015266 0.047601 -0.012535 0.012713 -0.002058 0.010691 0.015704 -0.017781 -0.002729 0.020509 1.808911 2.023898 -0.568201 0.066710 1.968854 0.010107 1.433980 -0.000513 13 H 0.321969 10.836045 10.099448 0.104295 1.095117 0.78036808E+01 0.77414310E+02 1.854624 1.704802 -1.351889 2.234712 0.993753 3.921927 11.653850 0.442084 1.396624 -0.682153 -0.022334 0.005021 -0.041460 0.047360 -0.009181 0.006251 -0.001690 -0.007484 0.021166 -0.014332 0.002319 0.012013 1.933835 1.799209 -0.008165 0.454132 1.468873 0.151710 2.533422 -0.000436 14 H -2.100380 1.389245 11.693702 0.134299 1.018044 0.74916825E+01 0.72521250E+02 1.691649 1.618483 -0.994351 2.423774 0.998199 3.374615 9.453773 0.482561 1.311197 -0.702975 -0.031601 0.021993 -0.009521 0.039661 -0.011839 0.010245 -0.000611 0.005143 0.000578 -0.015019 -0.001599 0.016617 1.711636 1.958203 -0.414871 0.085527 1.713712 0.036559 1.462992 -0.000530 15 H 2.111803 5.013239 6.424643 0.132865 0.942158 0.65562386E+01 0.61814559E+02 1.642813 1.538502 -1.038782 2.402976 0.997181 3.450326 9.759277 0.479841 1.353857 -0.692521 -0.019169 -0.030199 -0.011250 0.037497 0.011198 -0.005874 0.003151 -0.006834 -0.014225 -0.014034 -0.000099 0.014133 1.693580 1.591806 0.407980 0.100573 2.029722 0.320757 1.459211 -0.000738 16 H 1.575330 6.206348 8.287113 0.094295 1.146217 0.82929609E+01 0.81887845E+02 1.785956 1.664876 -0.992993 2.397972 0.998028 3.532775 9.816147 0.494893 1.253387 -0.714899 -0.038015 -0.017136 0.021707 0.047011 0.016273 -0.007568 0.000669 -0.001786 -0.018727 -0.016759 -0.003533 0.020292 1.836812 2.078667 0.188858 -0.528599 1.492153 -0.077087 1.939617 -0.000746 17 H 4.464029 8.749466 7.640387 0.100398 1.000445 0.70195400E+01 0.68038403E+02 1.764908 1.630353 -1.350291 2.231552 0.993803 3.946211 11.715345 0.445015 1.419992 -0.677109 0.027780 0.034362 0.011409 0.045636 0.007237 -0.004422 0.003644 -0.003814 -0.006063 -0.010392 0.001893 0.008498 1.843256 1.779570 0.472272 0.131459 2.190766 0.256925 1.559431 -0.000647 18 H 0.071813 7.648972 5.705223 0.132795 1.081878 0.81348794E+01 0.80113327E+02 1.732299 1.663704 -1.113396 2.362428 0.997094 3.451097 9.643912 0.487439 1.275946 -0.710190 0.029299 0.013090 -0.020320 0.037983 0.014585 -0.006365 -0.001502 0.004032 -0.010654 -0.013948 -0.004122 0.018069 1.743003 1.931148 0.234749 -0.348574 1.607090 -0.055272 1.690770 -0.000393 19 C -0.373318 7.336262 10.878277 0.576482 23.847553 0.24868800E+03 0.51524353E+04 7.617870 5.592969 0.001333 2.057159 0.999363 22.582112 63.638621 0.626740 0.471695 -1.017979 -0.029908 0.037759 -0.040843 0.063154 0.034092 0.021025 0.080152 -0.081006 -0.014212 -0.065255 -0.047948 0.113203 8.991952 10.521016 -1.878360 -0.523404 7.384277 -3.439184 9.070564 -0.000303 20 C 0.099465 6.391583 11.959913 0.028815 34.412039 0.42515291E+03 0.98660538E+04 9.212104 6.876953 0.087563 2.041757 0.999311 26.488978 73.841814 0.632746 0.417136 -1.071684 0.019170 -0.017736 0.029101 0.039102 0.027262 0.004390 0.018795 0.029566 -0.072186 -0.037018 -0.008708 0.045726 10.922885 9.553506 -3.727355 0.276683 10.650107 -5.311031 12.565042 -0.003610 21 C 1.168983 5.542787 11.739324 -0.147853 31.638461 0.42856837E+03 0.10052411E+05 8.711437 6.935044 0.043756 1.988980 0.999606 29.297809 84.480297 0.620507 0.420833 -1.060049 0.001334 0.017297 0.011579 0.020858 0.012093 -0.006890 0.018555 0.011998 0.007410 -0.027470 0.010181 0.017289 9.706893 9.032893 -3.293418 -0.061940 9.715332 -3.918123 10.372456 -0.004367 22 C 4.046714 4.658025 0.186999 0.079728 26.755412 0.34312958E+03 0.76356925E+04 7.896151 6.271211 0.173412 2.068297 0.999732 26.351221 74.726439 0.640383 0.429809 -1.051365 -0.030313 0.011062 0.039576 0.051063 0.014905 -0.014213 0.031678 -0.003544 -0.081418 -0.050252 0.015680 0.034572 8.794135 7.930272 -2.816611 -0.474190 8.717901 -3.153880 9.734233 0.000179 23 C 2.416648 5.416385 1.607038 0.094785 27.455754 0.34821905E+03 0.78227141E+04 8.232513 6.451477 -0.133793 1.980686 0.998101 26.616547 77.286074 0.608281 0.448226 -1.034385 0.039326 -0.013986 -0.026223 0.049293 0.028831 -0.001105 0.041250 0.003225 -0.037186 -0.052603 0.002291 0.050312 9.278894 8.646694 -3.009646 -0.346807 8.357826 -3.134023 10.832163 0.001279 24 C 1.949940 6.302227 0.658006 -0.150861 31.552218 0.42708983E+03 0.10000162E+05 8.670792 6.890043 0.160002 2.029770 0.999721 29.100229 83.593243 0.627570 0.416827 -1.063534 0.006222 -0.003114 -0.005036 0.008590 -0.002080 -0.004728 0.018063 0.004830 -0.030881 -0.023218 0.005783 0.017434 9.693574 8.473634 -2.511535 -0.336453 8.890391 -4.236997 11.716698 -0.003350 25 C 0.723535 0.002186 7.948960 0.551655 23.770198 0.26286523E+03 0.55186783E+04 7.631296 5.755555 -0.115493 2.011784 0.999139 23.058835 65.277908 0.617350 0.472577 -1.018149 -0.005077 -0.032704 0.048344 0.058587 -0.042579 -0.058449 0.057849 -0.003934 -0.036249 -0.069455 -0.036485 0.105940 8.902853 7.723734 1.152352 1.834046 8.829819 -3.921895 10.155006 0.000801 26 C 0.317493 0.751827 6.697371 0.041966 34.982185 0.42028803E+03 0.97304940E+04 9.338116 6.847980 0.077438 2.040267 0.999213 26.400195 73.641056 0.632279 0.418417 -1.070274 -0.013344 0.021353 -0.026789 0.036765 -0.007287 -0.024130 0.019752 0.022585 -0.046877 -0.035212 -0.002547 0.037760 11.199848 8.870034 1.289860 2.836905 11.290908 -5.797648 13.438601 -0.004491 27 C -0.716514 0.329063 5.892473 -0.152940 32.472139 0.43029754E+03 0.10101634E+05 8.879907 6.957601 0.107511 2.013333 0.999659 29.175320 84.122352 0.618446 0.421873 -1.059552 -0.000341 0.013878 0.013022 0.019034 0.001168 -0.016734 0.005663 -0.007435 -0.041769 -0.024979 0.010322 0.014657 9.984092 8.764598 1.259823 2.787952 9.638087 -4.119791 11.549591 -0.004154 28 C 3.957949 1.048196 4.768975 0.081444 26.524100 0.32795350E+03 0.72098522E+04 7.810556 6.098887 0.238479 2.094136 0.999774 25.982482 73.033945 0.655046 0.425324 -1.055012 0.029799 0.044371 0.009747 0.054330 -0.004714 -0.013484 0.035504 0.018095 -0.053474 -0.046523 0.010555 0.035968 8.787123 7.782771 1.507905 1.999933 8.618202 -3.411359 9.960396 0.000209 29 C 0.669627 2.549660 5.150744 0.086973 27.783470 0.36640198E+03 0.83267475E+04 8.272524 6.601435 -0.144416 1.968742 0.998697 26.985184 78.506090 0.604280 0.446016 -1.036890 -0.030655 -0.037840 -0.020178 0.052714 -0.007922 -0.026843 0.035214 0.020197 -0.095752 -0.057565 0.008681 0.048884 9.228624 8.582078 1.698582 2.177818 9.122856 -2.975460 9.980939 0.001136 30 C 1.032679 1.891545 6.311842 -0.159360 32.238102 0.44034242E+03 0.10404220E+05 8.843056 7.036855 0.090120 2.003872 0.999601 29.582979 85.760210 0.614737 0.421694 -1.058955 -0.004161 -0.012520 0.000575 0.013206 0.003172 -0.007684 0.020210 0.019755 -0.007564 -0.027445 0.009857 0.017588 9.877752 8.211819 1.932269 1.491098 10.680572 -4.395841 10.740866 -0.004554 31 C 1.296200 1.888272 1.655166 0.579121 23.827776 0.24842796E+03 0.51464170E+04 7.619605 5.594089 0.000510 2.056943 0.999376 22.567524 63.622503 0.625910 0.472378 -1.017470 -0.030523 0.037175 0.041611 0.063601 0.033696 -0.020169 -0.079979 -0.078780 -0.013033 -0.065504 -0.046535 0.112040 8.994215 10.522745 -1.878646 0.523706 7.385712 3.440565 9.074189 -0.000298 32 C 1.768993 0.943591 0.573530 0.027739 34.428557 0.42541335E+03 0.98735053E+04 9.213959 6.878041 0.093987 2.043620 0.999381 26.500235 73.875926 0.632843 0.417013 -1.071774 0.018441 -0.018240 -0.028631 0.038633 0.027650 -0.002969 -0.019642 0.025182 -0.066834 -0.036997 -0.007257 0.044254 10.925288 9.556128 -3.728335 -0.276740 10.651461 5.311744 12.568276 -0.003629 33 C 2.838509 0.094796 0.794119 -0.147306 31.621294 0.42829675E+03 0.10044502E+05 8.708020 6.932412 0.044386 1.989401 0.999631 29.291138 84.456079 0.620679 0.420780 -1.060076 0.001708 0.019913 -0.011983 0.023304 0.012631 0.008261 -0.019112 0.009796 0.008349 -0.028471 0.010375 0.018096 9.702703 9.030184 -3.290855 0.065168 9.708244 3.914143 10.369681 -0.004347 34 C 2.377183 10.106017 12.346444 0.080675 26.705655 0.34235206E+03 0.76133740E+04 7.884245 6.262127 0.181291 2.071233 0.999752 26.316312 74.580575 0.641209 0.429539 -1.051627 -0.029725 0.011125 -0.037941 0.049465 0.013744 0.013752 -0.031075 -0.003804 -0.080976 -0.049134 0.015454 0.033680 8.780556 7.919166 -2.812579 0.474436 8.703532 3.146812 9.718970 0.000186 35 C -0.894915 -0.031590 10.926405 0.095996 27.438650 0.34792146E+03 0.78149378E+04 8.230454 6.448727 -0.136597 1.979730 0.998135 26.607848 77.274141 0.608364 0.448227 -1.034308 0.040229 -0.014644 0.025972 0.050074 0.029328 0.000361 -0.040060 0.001376 -0.041005 -0.051387 0.000689 0.050698 9.277209 8.643083 -3.006773 0.349492 8.353839 3.133549 10.834704 0.001278 36 C -1.361631 0.854253 11.875437 -0.152213 31.607496 0.42801452E+03 0.10027806E+05 8.684031 6.899984 0.159105 2.029161 0.999700 29.128195 83.714180 0.626743 0.417128 -1.063282 0.006787 -0.003537 0.005920 0.009676 -0.002411 0.006381 -0.018715 0.005564 -0.033521 -0.024627 0.005732 0.018895 9.709367 8.482130 -2.512455 0.335831 8.904069 4.248786 11.741901 -0.003368 37 C 4.035071 5.450165 4.584483 0.550032 23.734854 0.26241812E+03 0.55067118E+04 7.623838 5.750944 -0.117844 2.011410 0.999107 23.034226 65.183867 0.617578 0.472624 -1.018168 -0.004712 -0.030876 -0.047225 0.056619 -0.043925 0.059251 -0.057758 -0.001261 -0.037395 -0.069665 -0.037645 0.107311 8.893159 7.716517 1.151691 -1.831695 8.820530 3.915996 10.142429 0.000802 38 C 3.629018 6.199809 5.836072 0.041155 35.023004 0.42091557E+03 0.97486339E+04 9.344148 6.852627 0.081805 2.041233 0.999260 26.422072 73.715128 0.632131 0.418360 -1.070313 -0.015293 0.020647 0.027745 0.037815 -0.007297 0.023777 -0.019519 0.019897 -0.046567 -0.034665 -0.002110 0.036775 11.206479 8.876574 1.293263 -2.837026 11.299758 5.800447 13.443105 -0.004483 39 C 2.595005 5.777046 6.640970 -0.154453 32.487706 0.43062418E+03 0.10111036E+05 8.881467 6.959242 0.107476 2.013338 0.999667 29.187899 84.160837 0.618518 0.421752 -1.059648 -0.001531 0.013070 -0.012921 0.018442 0.001716 0.016637 -0.005734 -0.009443 -0.039023 -0.024738 0.010690 0.014049 9.985361 8.767137 1.261307 -2.787700 9.640215 4.119449 11.548732 -0.004161 40 C 2.288457 6.496181 7.764468 0.085419 26.412398 0.32617897E+03 0.71615252E+04 7.793457 6.086247 0.234347 2.094057 0.999800 25.905840 72.784643 0.655061 0.425868 -1.054615 0.028712 0.044049 -0.009173 0.053374 -0.003320 0.012090 -0.035017 0.019538 -0.052163 -0.046054 0.012313 0.033741 8.767158 7.767858 1.505143 -1.996914 8.597591 3.400196 9.936025 0.000197 41 C 3.981139 7.997644 7.382699 0.083249 27.866216 0.36782009E+03 0.83669172E+04 8.289309 6.615579 -0.146574 1.967764 0.998688 27.033570 78.680093 0.603455 0.446202 -1.036798 -0.030421 -0.038612 0.021637 0.053707 -0.008794 0.027458 -0.036475 0.021125 -0.093956 -0.058320 0.007759 0.050561 9.247289 8.599291 1.695554 -2.187436 9.135342 2.982234 10.007234 0.001123 42 C 4.344202 7.339527 6.221601 -0.157661 32.188355 0.43944030E+03 0.10377927E+05 8.833177 7.028355 0.091873 2.004447 0.999583 29.556906 85.673355 0.615257 0.421540 -1.059017 -0.004653 -0.012749 0.000687 0.013589 0.002617 0.008256 -0.018883 0.016865 -0.003207 -0.025256 0.007612 0.017643 9.866383 8.207242 1.931523 -1.493285 10.665026 4.385109 10.726881 -0.004540 43 N 3.450752 4.597009 1.393719 -0.210073 36.559276 0.53191110E+03 0.12932868E+05 9.252265 7.498889 0.012526 2.025619 0.999431 27.936108 77.312599 0.635425 0.396448 -1.095609 -0.046771 0.086964 -0.098277 0.139315 0.006225 -0.044746 0.045279 0.010913 -0.036534 -0.070287 0.012190 0.058098 10.397222 10.203765 -3.388973 -1.242302 9.341322 -2.636363 11.646580 -0.055000 44 N -0.359590 2.142150 4.376929 -0.193998 36.009813 0.52148167E+03 0.12610424E+05 9.162424 7.429123 -0.057451 2.011698 0.999028 27.523313 75.840251 0.638187 0.396887 -1.095849 0.028426 -0.063825 0.110873 0.131052 0.012405 -0.014098 0.039281 0.035059 -0.136079 -0.069857 0.025655 0.044202 10.306425 9.915982 2.265928 2.116736 10.441781 -3.024253 10.561511 -0.062287 45 N 1.781231 10.044999 11.139724 -0.210155 36.556339 0.53189014E+03 0.12932071E+05 9.252096 7.498913 0.011962 2.025463 0.999412 27.932583 77.298868 0.635410 0.396466 -1.095610 -0.046492 0.087152 0.098869 0.139757 0.005780 0.044719 -0.044720 0.010828 -0.035459 -0.069534 0.011507 0.058027 10.397023 10.204891 -3.389712 1.243007 9.340765 2.634898 11.645412 -0.055039 46 N 2.951915 7.590136 8.156514 -0.193861 35.987112 0.52111384E+03 0.12598875E+05 9.157478 7.425607 -0.055302 2.012567 0.999029 27.511474 75.791174 0.638476 0.396792 -1.095952 0.028959 -0.064467 -0.111441 0.131961 0.013992 0.014672 -0.038416 0.034757 -0.133933 -0.069105 0.024449 0.044656 10.300514 9.910971 2.262899 -2.116418 10.434963 3.022345 10.555606 -0.062210 47 O 3.407915 7.737234 11.009126 -0.562053 45.362766 0.66120076E+03 0.16743277E+05 10.162659 8.018875 0.099890 2.064902 0.997571 28.655388 77.376352 0.663245 0.364691 -1.134209 0.027970 0.003215 -0.018122 0.033482 -0.024172 0.019697 0.036275 0.038728 -0.095368 -0.065521 0.018572 0.046949 11.864412 17.570851 -5.399649 1.486039 9.807280 -1.742031 8.215104 -0.052588 48 O 0.404208 7.640259 9.965090 -0.573916 42.976455 0.65349714E+03 0.16515195E+05 9.838737 8.052505 0.109753 2.074677 0.995074 28.675253 77.588885 0.651353 0.372091 -1.127475 -0.023079 -0.004106 -0.001081 0.023467 0.059894 -0.040092 0.036519 -0.028295 0.065411 -0.097083 0.044519 0.052564 11.136606 13.226832 2.214219 -4.737305 7.617356 -2.531008 12.565631 0.000889 49 O 1.627720 9.912066 8.249763 -0.534590 41.605830 0.63769600E+03 0.16022379E+05 9.680917 7.939477 0.053830 2.068444 0.994993 28.064133 75.789290 0.657645 0.370682 -1.128205 0.012737 0.022879 0.013047 0.029256 0.012006 -0.028420 -0.016682 -0.044069 -0.052237 -0.044104 0.000048 0.044056 11.042991 8.868510 2.540132 -0.824475 13.546078 -4.652649 10.714384 -0.069083 50 O 1.748725 0.336692 8.554326 -0.568723 32.434666 0.51692364E+03 0.12292768E+05 7.975266 7.006917 0.805826 2.294754 0.998062 27.903019 72.709543 0.723143 0.356171 -1.142397 -0.005746 -0.004203 -0.008236 0.010886 -0.025395 0.016735 0.092974 0.128354 -0.043003 -0.135500 0.059277 0.076222 8.480298 10.608747 1.115887 3.405140 6.118258 -0.112758 8.713888 0.000145 51 O 0.096435 2.289243 1.524317 -0.563272 45.410547 0.66211368E+03 0.16772089E+05 10.168931 8.023655 0.104141 2.065959 0.997596 28.674058 77.438545 0.663145 0.364622 -1.134269 0.026188 0.004120 0.016950 0.031466 -0.025100 -0.020809 -0.036058 0.036430 -0.095586 -0.065910 0.018875 0.047035 11.871937 17.579798 -5.404232 -1.488847 9.814762 1.744051 8.221252 -0.052570 52 O 2.073718 2.192270 2.568353 -0.573762 42.860502 0.65134780E+03 0.16445590E+05 9.817921 8.036294 0.114074 2.076804 0.994921 28.633303 77.412728 0.652438 0.371818 -1.127801 -0.022010 -0.002074 0.001493 0.022158 0.059394 0.039411 -0.037412 -0.025685 0.063453 -0.096340 0.043709 0.052631 11.112272 13.195078 2.208017 4.727018 7.600867 2.524701 12.540871 0.000894 53 O 3.297216 4.464080 4.283680 -0.533607 41.611432 0.63785467E+03 0.16026672E+05 9.679844 7.938837 0.067903 2.072173 0.995167 28.070139 75.795565 0.657902 0.370530 -1.128369 0.014342 0.024851 -0.011645 0.030966 0.014568 0.029867 0.017098 -0.042731 -0.052640 -0.045149 -0.000988 0.046137 11.041587 8.867631 2.539586 0.823318 13.544171 4.651859 10.712958 -0.069130 54 O 0.079267 5.784671 3.979117 -0.568072 32.407340 0.51640107E+03 0.12276679E+05 7.968608 7.001806 0.807395 2.295491 0.998112 27.897123 72.672570 0.723682 0.356012 -1.142576 -0.006654 -0.004225 0.008314 0.011456 -0.025464 -0.017621 -0.092743 0.131309 -0.042859 -0.136309 0.058744 0.077565 8.472646 10.598323 1.114718 -3.400663 6.113842 0.112405 8.705774 0.000166 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -2.000667 The total net atomic charge of the unit cell is -0.000003 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= 6145 The rms potential error without charges in kcal/mol is= 2.70993 The rms potential error with partial charges in kcal/mol is= 0.34648 The RRMSE value at monopole order= 0.12786 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.33752 The RRMSE value at monopole order with cloud penetration is= 0.12455 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.29651 The RRMSE value at dipole order= 0.10942 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.28179 The RRMSE value at dipole order with cloud penetration= 0.10398 ****************************************************** 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.