112 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.531000 0.000000 0.000000 }, { -3.704264 12.011800 0.000000 }, { -0.028449 -3.616265 12.749013 }] Cu 1.963585 3.616493 12.487403 0.772200 Cu 6.231894 5.094301 7.232133 0.757811 Cu 2.834702 4.779042 0.261610 0.772816 Cu -1.433607 3.301234 5.516880 0.757770 H 1.884358 0.210354 0.334024 0.297702 H 2.477300 2.728534 5.723032 0.145441 H 3.243713 1.402206 6.189646 0.133470 H 2.341246 3.456199 8.019129 0.099588 H 1.601916 2.046321 7.831719 0.099369 H 4.330560 2.258453 8.790444 0.143838 H 3.510665 0.890760 8.699926 0.137884 H -1.894457 7.517828 0.238407 0.145650 H -2.653446 8.440711 1.304224 0.125354 H -1.812286 5.740648 1.837133 0.097894 H -1.054005 7.040733 2.390440 0.104037 H 4.739731 6.450279 3.066138 0.140452 H 5.608126 7.630881 3.706138 0.131134 H 0.375706 9.553529 1.018646 0.112506 H -1.279761 8.155309 10.813713 0.125850 H -0.110783 6.886104 9.287656 0.131004 H 1.257785 5.208635 10.030923 0.094945 H 1.003294 -0.939855 4.143429 0.137197 H -0.231050 0.510763 5.394107 0.086888 H -0.287809 3.253054 2.628846 0.111250 H 1.131323 1.793859 1.306774 0.119966 H 2.913929 8.185181 12.414989 0.297719 H 2.320987 5.667001 7.025981 0.145444 H 1.554574 6.993329 6.559367 0.133476 H 2.457041 4.939336 4.729884 0.099569 H 3.196371 6.349214 4.917294 0.099369 H 0.467727 6.137082 3.958569 0.143831 H 1.287622 7.504775 4.049087 0.137914 H 6.692744 0.877707 12.510606 0.145651 H 7.451733 -0.045176 11.444789 0.125330 H 6.610573 2.654887 10.911880 0.097913 H 5.852292 1.354802 10.358573 0.104023 H 0.058556 1.945256 9.682875 0.140464 H -0.809839 0.764654 9.042875 0.131125 H 4.422581 -1.157994 11.730367 0.112497 H 6.078048 0.240226 1.935300 0.125865 H 4.909070 1.509431 3.461357 0.131019 H 3.540502 3.186900 2.718090 0.094945 H 3.794993 9.335390 8.605584 0.137197 H 5.029337 7.884772 7.354906 0.086890 H 5.086096 5.142481 10.120167 0.111256 H 3.666964 6.601676 11.442239 0.119984 C 4.396829 3.075813 6.306937 0.674657 C 3.103907 2.360182 6.394905 -0.335192 C 2.481914 2.499308 7.810045 -0.132240 C 3.429617 1.859805 8.887337 -0.334762 C 2.980497 2.035315 10.313952 0.657699 C 4.689761 6.975570 0.523984 0.667342 C 5.999448 7.506860 0.996973 -0.330389 C -1.938914 6.675106 2.138009 -0.128133 C 5.651031 6.704998 3.358090 -0.323991 C 6.089348 5.768030 4.488927 0.654054 C 0.277035 9.767416 0.099442 -0.020555 C -0.607240 7.189443 12.495308 0.201157 C -0.716375 7.452558 11.114590 -0.157863 C -0.028774 6.714607 10.218334 -0.095485 C 0.778875 5.727270 10.667099 0.083772 C 0.788984 -0.072517 3.817054 -0.155904 C 1.213609 0.340840 2.702791 0.040113 C 0.019384 0.790547 4.522075 0.106882 C -0.024948 2.401449 2.959046 0.113437 C 0.837811 1.533901 2.172432 -0.192471 C -1.530011 11.325982 1.990121 0.412222 C 0.401458 5.319722 6.442076 0.674657 C 1.694380 6.035353 6.354108 -0.335194 C 2.316373 5.896227 4.938968 -0.132258 C 1.368670 6.535730 3.861676 -0.334770 C 1.817790 6.360220 2.435061 0.657719 C 0.108526 1.419965 12.225029 0.667317 C -1.201161 0.888675 11.752040 -0.330396 C 6.737201 1.720429 10.611004 -0.128107 C -0.852744 1.690537 9.390923 -0.323990 C -1.291061 2.627505 8.260086 0.654054 C 4.521252 -1.371881 12.649571 -0.020531 C 5.405527 1.206092 0.253705 0.201178 C 5.514662 0.942977 1.634423 -0.157813 C 4.827061 1.680928 2.530679 -0.095452 C 4.019412 2.668265 2.081914 0.083788 C 4.009303 8.468052 8.931959 -0.155913 C 3.584678 8.054695 10.046222 0.040097 C 4.778903 7.604988 8.226938 0.106881 C 4.823235 5.994086 9.789967 0.113465 C 3.960476 6.861634 10.576581 -0.192438 C 6.328298 -2.930447 10.758892 0.412241 N 0.932745 5.448150 11.956024 -0.218698 N -1.373716 11.541232 0.668048 -0.377992 N -0.432463 1.983223 4.137055 -0.218131 N 3.865542 2.947385 0.792989 -0.218819 N 6.172003 -3.145697 12.080965 -0.377995 N 5.230750 6.412312 8.611958 -0.218141 O 4.534946 4.109509 6.948212 -0.537710 O 6.571874 4.646072 4.184226 -0.539424 O 2.520912 3.158087 10.645426 -0.544765 O 5.275809 2.550421 5.580243 -0.558820 O 4.509321 5.741713 0.529084 -0.540606 O 3.829842 7.815099 0.138964 -0.567587 O 3.168308 1.053665 11.081442 -0.533741 O 5.856724 6.184883 5.649088 -0.540567 O -0.843083 10.375652 2.668368 -0.478112 O 0.263341 4.286026 5.800801 -0.537690 O -1.773587 3.749463 8.564787 -0.539434 O 2.277375 5.237448 2.103587 -0.544658 O -0.477522 5.845114 7.168770 -0.558836 O 0.288966 2.653822 12.219929 -0.540680 O 0.968445 0.580436 12.610049 -0.567418 O 1.629979 7.341870 1.667571 -0.533914 O -1.058437 2.210652 7.099925 -0.540541 O 5.641370 -1.980117 10.080645 -0.478110 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 1.963585 3.616493 12.487403 0.772200 62.343581 0.11836601E+04 0.33315224E+05 13.517791 11.882446 1.239192 2.299798 0.994081 42.477788 106.159751 0.486490 0.447318 -1.121593 -0.025218 0.080612 -0.016244 0.086012 0.110910 -0.028308 0.071916 0.258507 0.332568 -0.242635 0.114706 0.127929 15.004395 18.081655 -0.197488 0.918582 12.699096 -0.884113 14.232435 -0.691872 2 Cu 6.231894 5.094301 7.232133 0.757811 63.900439 0.12018297E+04 0.33951309E+05 13.758459 11.982524 1.256610 2.302252 0.994151 42.718129 106.911838 0.483958 0.448007 -1.121306 -0.025913 0.060373 0.053729 0.084872 0.080764 0.080534 -0.162638 0.094793 -0.098842 -0.237710 0.106994 0.130716 15.475355 17.714935 0.219580 -0.617650 12.132926 -0.837760 16.578204 0.678330 3 Cu 2.834702 4.779042 0.261610 0.772816 62.329855 0.11833544E+04 0.33302690E+05 13.511497 11.877232 1.240505 2.300323 0.994093 42.471649 106.119613 0.486849 0.447041 -1.121827 0.025138 -0.080408 0.016196 0.085788 0.110458 -0.028187 0.071620 0.257479 0.331276 -0.241662 0.114238 0.127424 14.997131 18.072447 -0.197306 0.917966 12.693376 -0.883479 14.225570 0.690135 4 Cu -1.433607 3.301234 5.516880 0.757770 63.900882 0.12018375E+04 0.33951844E+05 13.759153 11.983096 1.256499 2.302206 0.994150 42.718268 106.915329 0.483910 0.448047 -1.121273 0.025932 -0.060396 -0.053749 0.084907 0.080825 0.080595 -0.162768 0.094872 -0.098941 -0.237898 0.107081 0.130818 15.476166 17.715902 0.219548 -0.617741 12.133518 -0.837820 16.579077 -0.678299 5 H 1.884358 0.210354 0.334024 0.297702 0.588169 0.38924957E+01 0.32698571E+02 1.286265 1.256390 -1.082626 2.476527 0.999878 2.704256 7.580115 0.479461 1.520730 -0.662738 -0.015429 0.028863 -0.018631 0.037659 -0.013103 0.001072 -0.009472 -0.009084 0.023303 -0.018642 0.001086 0.017556 1.301213 1.246945 -0.237388 -0.020409 1.446247 0.020626 1.210449 0.000003 6 H 2.477300 2.728534 5.723032 0.145441 0.917515 0.68000612E+01 0.64803724E+02 1.627023 1.573384 -0.948130 2.430994 0.997418 3.544747 10.132371 0.470794 1.365173 -0.689989 -0.021228 0.011013 -0.011671 0.026611 -0.001151 0.003245 -0.003682 0.005347 0.018418 -0.006800 -0.001714 0.008514 1.657180 1.734641 -0.174507 0.362369 1.432527 -0.183151 1.804371 0.000041 7 H 3.243713 1.402206 6.189646 0.133470 1.133253 0.90973861E+01 0.91087168E+02 1.730155 1.710865 -0.826996 2.481134 0.999232 3.337009 9.058647 0.507013 1.206553 -0.728451 0.006018 -0.024447 0.002535 0.025304 -0.001777 -0.005396 -0.000998 -0.011393 -0.013829 -0.009642 0.001367 0.008275 1.718537 1.483488 -0.021809 -0.017568 2.039831 0.188146 1.632292 0.000650 8 H 2.341246 3.456199 8.019129 0.099588 0.977403 0.78843411E+01 0.77926592E+02 1.683713 1.683600 -1.144403 2.322895 0.994271 3.856197 11.205991 0.459666 1.348167 -0.692522 -0.000287 0.031730 0.006178 0.032327 -0.007629 0.001507 0.002914 -0.014112 -0.007136 -0.010069 -0.001818 0.011887 1.674592 1.499947 -0.124758 -0.039397 1.961861 0.039404 1.561969 -0.000035 9 H 1.601916 2.046321 7.831719 0.099369 1.079077 0.82640133E+01 0.81773787E+02 1.737523 1.676377 -0.838413 2.465283 0.997299 3.622032 10.173194 0.485400 1.275215 -0.709704 -0.028710 -0.017226 -0.001754 0.033527 0.005761 -0.000174 -0.001833 0.003045 -0.011306 -0.005330 -0.002648 0.007979 1.767492 2.306864 0.332345 -0.073541 1.479142 -0.054022 1.516471 -0.000410 10 H 4.330560 2.258453 8.790444 0.143838 0.901140 0.68154143E+01 0.65302498E+02 1.635928 1.597519 -1.062629 2.379192 0.995376 3.651482 10.632805 0.455237 1.404207 -0.681830 0.022003 0.014802 -0.008971 0.027995 0.002029 -0.000697 0.003616 0.010697 -0.006696 -0.007287 0.000450 0.006836 1.657532 2.074739 0.260865 -0.058648 1.399183 -0.120637 1.498673 0.000130 11 H 3.510665 0.890760 8.699926 0.137884 1.051827 0.83192192E+01 0.81328137E+02 1.635869 1.627929 -0.769133 2.513472 0.999553 3.222344 8.599749 0.524479 1.194593 -0.731401 -0.002720 -0.025767 -0.005689 0.026527 0.001446 0.001394 0.001551 -0.012043 -0.004829 -0.005757 -0.001570 0.007327 1.620801 1.395027 -0.047432 0.031194 1.963857 0.043079 1.503520 -0.000679 12 H -1.894457 7.517828 0.238407 0.145650 0.923332 0.69523882E+01 0.66727935E+02 1.643254 1.598569 -0.996324 2.407754 0.996801 3.596874 10.370974 0.462991 1.378352 -0.687255 0.022820 -0.004342 -0.015464 0.027906 0.000619 -0.003271 -0.002987 0.006753 0.019970 -0.007343 -0.001248 0.008591 1.664001 1.765806 0.017757 -0.392011 1.404484 -0.008962 1.821714 0.000080 13 H -2.653446 8.440711 1.304224 0.125354 1.121541 0.89860181E+01 0.91418652E+02 1.829787 1.784865 -1.158789 2.319949 0.995072 3.773982 10.989155 0.452860 1.329458 -0.697596 -0.003120 0.019242 0.014201 0.024117 -0.005285 0.000554 0.001693 -0.007928 -0.005336 -0.006091 -0.001577 0.007668 1.846982 1.550028 0.024164 0.020659 2.417265 0.166323 1.573652 0.000628 14 H -1.812286 5.740648 1.837133 0.097894 1.003024 0.81136058E+01 0.80655835E+02 1.704273 1.701189 -1.131486 2.327103 0.994467 3.853577 11.179225 0.460640 1.337588 -0.694863 -0.001297 -0.030925 -0.010939 0.032828 -0.004752 -0.005411 0.003858 -0.014992 -0.008865 -0.010243 -0.002005 0.012248 1.698159 1.503846 -0.124057 -0.020040 1.954625 0.166133 1.636006 -0.000066 15 H -1.054005 7.040733 2.390440 0.104037 0.977790 0.73563484E+01 0.71166734E+02 1.665365 1.611774 -0.886362 2.449183 0.996473 3.641039 10.328806 0.478095 1.324272 -0.698481 0.028785 0.017852 0.007554 0.034703 0.006324 0.002617 0.001622 0.011208 0.000452 -0.008546 -0.000839 0.009385 1.694781 2.192713 0.216739 0.220370 1.432862 -0.001969 1.458767 -0.000389 16 H 4.739731 6.450279 3.066138 0.140452 0.915482 0.69491574E+01 0.66821646E+02 1.645259 1.606856 -1.049420 2.384395 0.995605 3.652027 10.608380 0.457160 1.393327 -0.684042 -0.022408 -0.007394 -0.016995 0.029079 0.001447 0.002254 -0.002625 0.007459 -0.019444 -0.007930 0.000456 0.007474 1.667183 2.106566 0.196066 0.199237 1.329331 -0.002111 1.565651 0.000018 17 H 5.608126 7.630881 3.706138 0.131134 1.051536 0.83413020E+01 0.82109203E+02 1.666642 1.653582 -0.838219 2.474915 0.999035 3.382088 9.243938 0.506173 1.229275 -0.721666 0.006006 0.024241 0.005385 0.025548 0.000413 0.000450 0.003074 -0.007975 0.001760 -0.004325 -0.001295 0.005620 1.656521 1.394823 0.018466 -0.026871 2.009399 0.134203 1.565340 -0.000593 18 H 0.375706 9.553529 1.018646 0.112506 1.137375 0.87438656E+01 0.88536578E+02 1.841972 1.760207 -1.337587 2.231883 0.995381 3.882599 11.356918 0.455231 1.328786 -0.696211 0.006454 -0.016009 0.040473 0.044000 -0.003762 0.005170 -0.003632 -0.000531 0.013445 -0.006301 -0.003129 0.009430 1.849392 1.555110 -0.102525 -0.014466 1.735316 -0.175415 2.257752 0.000030 19 H -1.279761 8.155309 10.813713 0.125850 1.049878 0.78865969E+01 0.76760038E+02 1.684313 1.628965 -0.743357 2.534670 0.999685 3.295093 9.034770 0.498764 1.261727 -0.715046 -0.017762 0.027329 -0.018929 0.037692 -0.013205 -0.000891 -0.002708 -0.010771 0.023401 -0.018355 0.007070 0.011286 1.686181 1.733714 -0.351594 0.150804 1.829697 -0.092650 1.495132 0.000009 20 H -0.110783 6.886104 9.287656 0.131004 1.101658 0.79519724E+01 0.78275889E+02 1.793343 1.673000 -1.012464 2.404927 0.997859 3.506958 9.966360 0.471416 1.319922 -0.700530 -0.006234 0.007933 -0.036893 0.038248 -0.012277 -0.001572 -0.006742 -0.007445 0.012607 -0.016338 0.003113 0.013224 1.843431 1.473150 -0.020745 0.094908 1.440337 0.012962 2.616805 0.000090 21 H 1.257785 5.208635 10.030923 0.094945 1.025520 0.73036628E+01 0.70822552E+02 1.739490 1.623499 -1.036320 2.378793 0.996841 3.721026 10.711833 0.466746 1.353302 -0.691837 0.017258 -0.026107 -0.033411 0.045780 -0.006864 -0.004104 0.002793 -0.002386 0.043000 -0.014201 -0.001618 0.015819 1.796386 1.706569 -0.347779 -0.341338 1.792819 0.384660 1.889769 0.000024 22 H 1.003294 -0.939855 4.143429 0.137197 1.166973 0.83451871E+01 0.81466111E+02 1.721116 1.606709 -1.144686 2.342341 0.997501 3.276576 8.675681 0.540874 1.160031 -0.738412 0.005014 -0.031829 0.012759 0.034655 0.003077 -0.004019 -0.011203 -0.025487 0.025432 -0.017685 -0.002683 0.020369 1.755487 1.404990 -0.206270 -0.016747 2.326891 -0.234933 1.534579 -0.000011 23 H -0.231050 0.510763 5.394107 0.086888 1.220050 0.87016301E+01 0.85572869E+02 1.752265 1.621720 -0.950872 2.409363 0.998503 3.376554 8.882921 0.549526 1.133397 -0.745019 -0.008601 -0.014761 0.044141 0.047332 -0.006992 -0.004331 -0.012470 -0.013984 0.009727 -0.016409 -0.000626 0.017035 1.805784 1.487220 0.024555 -0.329507 1.506681 -0.122161 2.423450 0.000027 24 H -0.287809 3.253054 2.628846 0.111250 0.972121 0.69102336E+01 0.66067175E+02 1.680649 1.582650 -1.011535 2.405620 0.997206 3.568434 10.190576 0.471308 1.359278 -0.691276 -0.010664 0.047499 -0.016199 0.051306 -0.005714 -0.002086 -0.009593 -0.018513 0.008122 -0.013836 -0.001835 0.015671 1.717984 1.485666 -0.280086 0.058663 2.164747 -0.255047 1.503539 0.000020 25 H 1.131323 1.793859 1.306774 0.119966 1.091374 0.82648033E+01 0.82768377E+02 1.814545 1.730476 -1.367154 2.230379 0.992350 3.849816 11.311754 0.450137 1.358719 -0.690227 0.011249 0.014904 -0.034649 0.039361 -0.006850 -0.008548 -0.000429 -0.011280 0.037041 -0.017205 0.001945 0.015260 1.836872 1.659585 -0.002302 -0.308577 1.731253 -0.171408 2.119777 0.000010 26 H 2.913929 8.185181 12.414989 0.297719 0.588115 0.38920475E+01 0.32693920E+02 1.286203 1.256331 -1.082666 2.476531 0.999878 2.704094 7.579600 0.479464 1.520762 -0.662733 0.015427 -0.028868 0.018631 0.037663 -0.013103 0.001073 -0.009474 -0.009083 0.023304 -0.018642 0.001084 0.017558 1.301148 1.246885 -0.237368 -0.020404 1.446171 0.020621 1.210389 -0.000007 27 H 2.320987 5.667001 7.025981 0.145444 0.917495 0.67998745E+01 0.64801499E+02 1.627001 1.573364 -0.948086 2.431019 0.997418 3.544694 10.132184 0.470797 1.365176 -0.689989 0.021227 -0.011014 0.011673 0.026612 -0.001152 0.003245 -0.003683 0.005346 0.018420 -0.006801 -0.001714 0.008515 1.657157 1.734615 -0.174502 0.362360 1.432508 -0.183145 1.804347 -0.000040 28 H 1.554574 6.993329 6.559367 0.133476 1.133217 0.90969838E+01 0.91081919E+02 1.730098 1.710811 -0.826936 2.481160 0.999232 3.336953 9.058365 0.507030 1.206529 -0.728456 -0.006017 0.024445 -0.002535 0.025303 -0.001777 -0.005397 -0.000998 -0.011393 -0.013827 -0.009643 0.001368 0.008275 1.718481 1.483444 -0.021810 -0.017567 2.039757 0.188137 1.632241 -0.000661 29 H 2.457041 4.939336 4.729884 0.099569 0.977473 0.78850453E+01 0.77935011E+02 1.683762 1.683649 -1.144318 2.322911 0.994272 3.856346 11.206397 0.459672 1.348125 -0.692530 0.000284 -0.031727 -0.006170 0.032323 -0.007629 0.001507 0.002914 -0.014112 -0.007130 -0.010070 -0.001816 0.011886 1.674642 1.499990 -0.124765 -0.039399 1.961921 0.039404 1.562013 0.000038 30 H 3.196371 6.349214 4.917294 0.099369 1.079069 0.82639402E+01 0.81772855E+02 1.737513 1.676368 -0.838388 2.465295 0.997299 3.622019 10.173133 0.485402 1.275213 -0.709704 0.028708 0.017232 0.001754 0.033528 0.005761 -0.000174 -0.001834 0.003042 -0.011308 -0.005331 -0.002648 0.007979 1.767481 2.306845 0.332342 -0.073539 1.479136 -0.054021 1.516463 0.000406 31 H 0.467727 6.137082 3.958569 0.143831 0.901151 0.68155079E+01 0.65303483E+02 1.635928 1.597518 -1.062558 2.379218 0.995376 3.651490 10.632763 0.455243 1.404186 -0.681834 -0.022005 -0.014793 0.008968 0.027991 0.002028 -0.000697 0.003615 0.010697 -0.006695 -0.007286 0.000449 0.006836 1.657531 2.074737 0.260865 -0.058649 1.399184 -0.120637 1.498673 -0.000133 32 H 1.287622 7.504775 4.049087 0.137914 1.051785 0.83188563E+01 0.81324185E+02 1.635873 1.627933 -0.769297 2.513426 0.999553 3.222253 8.599651 0.524456 1.194650 -0.731388 0.002719 0.025773 0.005678 0.026530 0.001445 0.001395 0.001551 -0.012041 -0.004834 -0.005756 -0.001571 0.007327 1.620805 1.395030 -0.047432 0.031193 1.963860 0.043079 1.503525 0.000659 33 H 6.692744 0.877707 12.510606 0.145651 0.923397 0.69530190E+01 0.66735552E+02 1.643326 1.598636 -0.996405 2.407702 0.996800 3.597065 10.371671 0.462983 1.378343 -0.687256 -0.022817 0.004352 0.015462 0.027904 0.000618 -0.003273 -0.002985 0.006747 0.019968 -0.007339 -0.001251 0.008591 1.664075 1.765885 0.017758 -0.392038 1.404539 -0.008962 1.821802 -0.000091 34 H 7.451733 -0.045176 11.444789 0.125330 1.121610 0.89866757E+01 0.91426518E+02 1.829817 1.784893 -1.158656 2.319983 0.995075 3.774085 10.989331 0.452873 1.329403 -0.697607 0.003116 -0.019238 -0.014208 0.024118 -0.005286 0.000555 0.001693 -0.007927 -0.005337 -0.006092 -0.001576 0.007668 1.847012 1.550051 0.024162 0.020658 2.417308 0.166328 1.573679 -0.000639 35 H 6.610573 2.654887 10.911880 0.097913 1.002899 0.81123025E+01 0.80639845E+02 1.704162 1.701080 -1.131471 2.327141 0.994468 3.853267 11.178208 0.460642 1.337632 -0.694856 0.001305 0.030937 0.010941 0.032840 -0.004752 -0.005412 0.003857 -0.014996 -0.008873 -0.010245 -0.002005 0.012250 1.698048 1.503752 -0.124038 -0.020037 1.954494 0.166119 1.635898 0.000061 36 H 5.852292 1.354802 10.358573 0.104023 0.977874 0.73571346E+01 0.71175993E+02 1.665429 1.611833 -0.886293 2.449192 0.996473 3.641203 10.329274 0.478100 1.324228 -0.698490 -0.028780 -0.017845 -0.007560 0.034697 0.006323 0.002620 0.001622 0.011212 0.000443 -0.008544 -0.000843 0.009387 1.694846 2.192810 0.216749 0.220383 1.432907 -0.001972 1.458820 0.000387 37 H 0.058556 1.945256 9.682875 0.140464 0.915427 0.69486210E+01 0.66815139E+02 1.645193 1.606793 -1.049362 2.384430 0.995607 3.651867 10.607777 0.457169 1.393326 -0.684043 0.022408 0.007405 0.016994 0.029082 0.001447 0.002252 -0.002624 0.007449 -0.019452 -0.007931 0.000460 0.007471 1.667114 2.106469 0.196057 0.199223 1.329287 -0.002110 1.565587 -0.000024 38 H -0.809839 0.764654 9.042875 0.131125 1.051607 0.83420081E+01 0.82117675E+02 1.666691 1.653631 -0.838301 2.474859 0.999035 3.382216 9.244294 0.506177 1.229243 -0.721673 -0.006006 -0.024237 -0.005388 0.025545 0.000415 0.000450 0.003075 -0.007976 0.001762 -0.004326 -0.001295 0.005621 1.656570 1.394860 0.018464 -0.026874 2.009463 0.134207 1.565386 0.000583 39 H 4.422581 -1.157994 11.730367 0.112497 1.137447 0.87445644E+01 0.88545377E+02 1.842040 1.760268 -1.337565 2.231878 0.995382 3.882754 11.357463 0.455227 1.328773 -0.696213 -0.006450 0.015996 -0.040478 0.043999 -0.003760 0.005173 -0.003635 -0.000530 0.013455 -0.006301 -0.003134 0.009435 1.849460 1.555161 -0.102529 -0.014472 1.735376 -0.175419 2.257844 -0.000034 40 H 6.078048 0.240226 1.935300 0.125865 1.049685 0.78847148E+01 0.76737073E+02 1.684117 1.628782 -0.743275 2.534746 0.999686 3.294693 9.033373 0.498788 1.261744 -0.715044 0.017764 -0.027340 0.018930 0.037702 -0.013204 -0.000889 -0.002709 -0.010772 0.023381 -0.018352 0.007063 0.011288 1.685983 1.733509 -0.351534 0.150780 1.829477 -0.092639 1.494964 -0.000016 41 H 4.909070 1.509431 3.461357 0.131019 1.101559 0.79510870E+01 0.78265082E+02 1.793253 1.672921 -1.012410 2.404972 0.997860 3.506755 9.965686 0.471421 1.319945 -0.700526 0.006235 -0.007938 0.036896 0.038252 -0.012276 -0.001571 -0.006744 -0.007444 0.012601 -0.016336 0.003110 0.013226 1.843334 1.473082 -0.020743 0.094904 1.440270 0.012953 2.616650 -0.000093 42 H 3.540502 3.186900 2.718090 0.094945 1.025541 0.73038704E+01 0.70825262E+02 1.739530 1.623534 -1.036377 2.378768 0.996839 3.721119 10.712249 0.466734 1.353322 -0.691833 -0.017258 0.026098 0.033428 0.045786 -0.006863 -0.004109 0.002796 -0.002383 0.043016 -0.014202 -0.001625 0.015827 1.796429 1.706608 -0.347790 -0.341351 1.792859 0.384675 1.889820 -0.000022 43 H 3.794993 9.335390 8.605584 0.137197 1.166979 0.83452513E+01 0.81466873E+02 1.721119 1.606712 -1.144667 2.342347 0.997501 3.276595 8.675731 0.540875 1.160026 -0.738413 -0.005017 0.031827 -0.012761 0.034655 0.003075 -0.004020 -0.011204 -0.025486 0.025432 -0.017685 -0.002684 0.020369 1.755490 1.404993 -0.206271 -0.016747 2.326893 -0.234933 1.534583 0.000001 44 H 5.029337 7.884772 7.354906 0.086890 1.220017 0.87013347E+01 0.85569101E+02 1.752221 1.621683 -0.950818 2.409388 0.998504 3.376507 8.882706 0.549538 1.133384 -0.745022 0.008601 0.014762 -0.044142 0.047333 -0.006992 -0.004331 -0.012472 -0.013984 0.009731 -0.016411 -0.000626 0.017036 1.805737 1.487186 0.024554 -0.329494 1.506647 -0.122155 2.423379 -0.000036 45 H 5.086096 5.142481 10.120167 0.111256 0.972054 0.69096154E+01 0.66059723E+02 1.680573 1.582582 -1.011490 2.405656 0.997208 3.568239 10.189868 0.471317 1.359283 -0.691276 0.010661 -0.047501 0.016208 0.051310 -0.005714 -0.002085 -0.009594 -0.018507 0.008114 -0.013833 -0.001837 0.015670 1.717904 1.485600 -0.280064 0.058661 2.164639 -0.255033 1.503474 -0.000025 46 H 3.666964 6.601676 11.442239 0.119984 1.091231 0.82634854E+01 0.82752482E+02 1.814455 1.730393 -1.367119 2.230428 0.992351 3.849574 11.311128 0.450122 1.358807 -0.690211 -0.011253 -0.014916 0.034652 0.039369 -0.006847 -0.008549 -0.000427 -0.011283 0.037039 -0.017204 0.001944 0.015260 1.836780 1.659503 -0.002298 -0.308552 1.731168 -0.171401 2.119668 -0.000015 47 C 4.396829 3.075813 6.306937 0.674657 18.267885 0.22067356E+03 0.44593400E+04 6.569534 5.395619 -0.041607 2.064340 0.999767 21.411157 60.556898 0.612664 0.494725 -1.000978 0.023615 0.010397 0.002212 0.025897 -0.034225 0.026512 -0.065822 -0.037401 0.139533 -0.064586 -0.038774 0.103359 7.203162 9.607023 1.325997 -1.981078 5.864870 1.184762 6.137593 0.000378 48 C 3.103907 2.360182 6.394905 -0.335192 29.981886 0.47632563E+03 0.11455208E+05 8.352172 7.169623 -0.065806 1.963057 0.997877 30.550656 88.783727 0.629343 0.404688 -1.072001 -0.029545 0.009027 0.085862 0.091251 -0.016359 -0.023419 -0.003946 -0.004823 0.060066 -0.034635 0.001877 0.032758 9.193504 10.619985 1.475286 -1.262810 6.571965 -0.300636 10.388560 -0.000120 49 C 2.481914 2.499308 7.810045 -0.132240 27.494463 0.45003356E+03 0.10726038E+05 8.113441 7.151011 -0.168739 1.936447 0.998982 29.485222 86.765622 0.603102 0.426110 -1.052773 0.092972 -0.044683 -0.023022 0.105690 -0.015336 0.011015 -0.015298 0.015076 0.127653 -0.039067 -0.009803 0.048870 8.885454 8.881672 -0.083005 -0.453138 6.028902 -1.392517 11.745789 -0.000411 50 C 3.429617 1.859805 8.887337 -0.334762 31.198167 0.49138001E+03 0.11895827E+05 8.592380 7.288348 -0.062842 1.963116 0.997738 30.650047 89.032582 0.624104 0.405389 -1.072772 -0.052943 0.040946 -0.056968 0.087891 -0.005164 0.016833 -0.009336 -0.022441 0.008231 -0.023438 0.000916 0.022522 9.553453 7.858145 -0.298638 -0.039513 6.464815 -1.700506 14.337399 0.000565 51 C 2.980497 2.035315 10.313952 0.657699 19.889303 0.23757835E+03 0.48706695E+04 6.872451 5.541475 -0.031923 2.059614 0.999775 21.677592 60.945321 0.616381 0.484702 -1.010181 -0.008874 0.006279 0.025306 0.027542 0.049045 0.037356 0.007487 0.097922 -0.141711 -0.060144 -0.042140 0.102284 7.602349 5.060373 -1.356835 -1.111093 7.076473 -1.238097 10.670201 -0.000166 52 C 4.689761 6.975570 0.523984 0.667342 19.176881 0.23079261E+03 0.47100495E+04 6.770845 5.503749 -0.071959 2.050408 0.999723 21.607515 61.144908 0.609784 0.492183 -1.003618 -0.024857 -0.013331 -0.007163 0.029101 -0.015877 -0.042385 0.009507 0.007065 0.267652 -0.064163 -0.038865 0.103029 7.524731 10.141910 0.308937 2.627089 7.376693 -0.395043 5.055591 0.000533 53 C 5.999448 7.506860 0.996973 -0.330389 30.223467 0.48393424E+03 0.11714024E+05 8.437578 7.251795 -0.181508 1.926864 0.996939 30.867392 90.743747 0.620941 0.407508 -1.067434 0.032253 -0.052205 0.071323 0.094089 -0.019968 0.007234 -0.010434 -0.003667 0.045228 -0.027664 0.001191 0.026473 9.289389 10.825674 0.830598 2.000828 7.986065 -1.062345 9.056426 0.000467 54 C -1.938914 6.675106 2.138009 -0.128133 26.710225 0.44358374E+03 0.10561405E+05 8.012990 7.147802 -0.253050 1.912902 0.998589 29.530351 87.587648 0.595606 0.431917 -1.046516 -0.092290 0.054002 0.001588 0.106940 -0.002754 -0.020094 -0.023368 0.009191 0.113078 -0.035981 -0.014768 0.050749 8.648361 8.599483 -0.343513 0.336027 6.674793 -1.868727 10.670806 -0.000211 55 C 5.651031 6.704998 3.358090 -0.323991 30.985911 0.49131195E+03 0.11906368E+05 8.581175 7.304285 -0.079131 1.958669 0.997565 30.694493 89.516456 0.620661 0.407220 -1.070430 0.053156 -0.007254 -0.068729 0.087189 0.009589 -0.009166 0.004375 -0.010940 0.046070 -0.021500 0.003321 0.018179 9.564381 7.785968 -0.203878 0.026457 7.569815 -3.103897 13.337359 0.000830 56 C 6.089348 5.768030 4.488927 0.654054 20.030263 0.23980834E+03 0.49268155E+04 6.928946 5.576790 -0.043764 2.057635 0.999702 21.688474 60.997349 0.613011 0.486335 -1.009551 0.011982 -0.021077 0.019543 0.031141 0.068942 -0.001110 0.011467 0.097298 -0.140382 -0.066743 -0.041153 0.107896 7.766240 5.080966 -1.701613 0.245024 7.012560 -1.600503 11.205194 -0.000006 57 C 0.277035 9.767416 0.099442 -0.020555 28.613092 0.38687466E+03 0.88975340E+04 8.297343 6.710686 -0.027792 1.997543 0.998048 27.968240 81.410009 0.610115 0.436511 -1.044222 0.024974 -0.057979 -0.040241 0.074864 0.056322 0.004091 0.006245 0.014423 0.007874 -0.058159 0.001727 0.056432 9.200277 7.943962 -4.034750 -1.728003 10.483949 1.256991 9.172920 0.000533 58 C -0.607240 7.189443 12.495308 0.201157 31.471946 0.38579078E+03 0.88009432E+04 8.880386 6.707441 -0.048369 2.007665 0.999585 25.528349 72.237863 0.613954 0.437314 -1.051503 -0.055172 0.040384 0.060853 0.091530 -0.047740 -0.036839 0.021709 -0.021614 0.116831 -0.070890 -0.004465 0.075354 10.436266 8.613016 -4.282832 -3.126718 10.374139 3.224384 12.321642 -0.000070 59 C -0.716375 7.452558 11.114590 -0.157863 30.310307 0.44642421E+03 0.10576570E+05 8.451798 7.070074 0.172164 2.032770 0.999063 29.514467 85.477401 0.615712 0.419886 -1.060853 0.015922 -0.008846 -0.035998 0.040344 -0.001215 0.003742 -0.010373 -0.035921 -0.068982 -0.025595 -0.005935 0.031529 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0.045866 9.308513 13.045928 -2.350907 2.958107 8.270106 -1.909390 6.609506 -0.054015 101 O 3.168308 1.053665 11.081442 -0.533741 34.421560 0.53672559E+03 0.12908255E+05 8.406873 7.184794 0.390754 2.176262 0.997943 27.483969 72.462448 0.706128 0.360668 -1.136696 -0.000103 0.006329 0.015192 0.016458 0.023655 0.026043 -0.058493 0.036593 0.009253 -0.080473 0.028231 0.052242 9.190785 6.318345 -1.078398 0.433426 9.380969 -4.416875 11.873042 0.057027 102 O 5.856724 6.184883 5.649088 -0.540567 35.451435 0.54216678E+03 0.13065717E+05 8.561056 7.194025 0.285308 2.135519 0.998115 27.653134 72.867594 0.710008 0.357966 -1.139385 0.010080 -0.018989 0.007247 0.022687 0.043537 -0.007994 0.015511 0.085886 0.147671 -0.087970 0.036414 0.051556 9.590324 6.367010 -0.584596 -0.856205 5.992541 0.009218 16.411422 0.055832 103 O -0.843083 10.375652 2.668368 -0.478112 25.506053 0.41892686E+03 0.94099103E+04 6.655148 6.198700 1.082675 2.410843 0.999065 26.240283 65.484450 0.792802 0.343949 -1.157609 0.014216 -0.009605 -0.030951 0.035388 -0.025246 0.063517 -0.055675 -0.037728 -0.245271 -0.121148 0.014391 0.106757 6.777817 5.769590 -1.712556 0.314406 8.700395 -0.967406 5.863465 0.000109 104 O 0.263341 4.286026 5.800801 -0.537690 34.487636 0.60766227E+03 0.15082382E+05 8.419815 7.711067 0.092785 2.083758 0.995964 27.723050 74.374312 0.672513 0.366942 -1.131245 -0.003278 0.003973 0.011646 0.012734 0.020536 0.048966 -0.017541 -0.072402 0.042359 -0.077914 0.033118 0.044796 8.725571 9.296933 2.305274 0.523904 9.422456 2.082465 7.457322 -0.044148 105 O -1.773587 3.749463 8.564787 -0.539434 34.043278 0.59523972E+03 0.14664825E+05 8.282677 7.570057 0.301965 2.148785 0.996829 27.632516 73.314443 0.688626 0.361025 -1.138418 0.007597 -0.000997 -0.011093 0.013482 -0.012162 0.007538 -0.006642 -0.007321 -0.226164 -0.076194 0.025035 0.051159 8.578050 7.253734 -2.764882 0.346079 10.570769 -0.989752 7.909648 0.048303 106 O 2.277375 5.237448 2.103587 -0.544658 35.194973 0.61171013E+03 0.15174922E+05 8.479459 7.688518 0.252286 2.132362 0.996418 27.766178 73.941618 0.681325 0.362386 -1.137264 -0.005787 0.005183 -0.008555 0.011556 -0.009394 -0.008309 0.058928 0.032651 -0.111951 -0.079680 0.026457 0.053223 8.799603 7.456804 -2.485061 -1.707719 9.654658 1.854373 9.287346 0.050322 107 O -0.477522 5.845114 7.168770 -0.558836 34.448391 0.53923198E+03 0.12976834E+05 8.385598 7.167400 0.444335 2.186312 0.998449 27.720007 72.982936 0.712417 0.357255 -1.139999 -0.007620 -0.015638 -0.007208 0.018830 -0.037935 -0.012818 -0.031696 0.075046 0.063071 -0.075925 0.033066 0.042859 9.238700 12.647965 -0.433592 -3.497894 5.717643 1.524924 9.350492 0.055551 108 O 0.288966 2.653822 12.219929 -0.540680 35.316945 0.61541972E+03 0.15308458E+05 8.535403 7.733792 0.149939 2.100605 0.996031 27.766866 74.335636 0.675618 0.364456 -1.134279 0.002080 -0.005190 0.010035 0.011487 0.041456 -0.030439 0.016657 -0.061328 0.085866 -0.077238 0.036859 0.040379 8.962704 9.584975 2.599532 0.910006 11.357628 0.393935 5.945509 -0.046054 109 O 0.968445 0.580436 12.610049 -0.567418 35.143575 0.55812592E+03 0.13538546E+05 8.461843 7.273595 0.490892 2.192067 0.998888 28.035777 73.944984 0.710344 0.355465 -1.142200 0.006523 0.026373 0.006854 0.028019 -0.044802 -0.005680 -0.017470 0.092867 0.113883 -0.086209 0.040359 0.045849 9.307239 13.043820 -2.350646 2.957605 8.269185 -1.909159 6.608712 0.054268 110 O 1.629979 7.341870 1.667571 -0.533914 34.425532 0.53680132E+03 0.12910658E+05 8.407903 7.185585 0.390998 2.176295 0.997945 27.484780 72.468534 0.706040 0.360697 -1.136662 0.000137 -0.006284 -0.015421 0.016653 0.023707 0.026042 -0.058515 0.036728 0.009362 -0.080543 0.028297 0.052246 9.191975 6.319067 -1.078495 0.433404 9.382028 -4.417535 11.874830 -0.056757 111 O -1.058437 2.210652 7.099925 -0.540541 35.451122 0.54216135E+03 0.13065558E+05 8.561026 7.193999 0.285399 2.135546 0.998115 27.652944 72.867098 0.710008 0.357967 -1.139384 -0.010085 0.019014 -0.007282 0.022721 0.043548 -0.007986 0.015509 0.085909 0.147703 -0.087989 0.036425 0.051563 9.590292 6.366992 -0.584591 -0.856202 5.992517 0.009194 16.411368 -0.055819 112 O 5.641370 -1.980117 10.080645 -0.478110 25.505883 0.41892413E+03 0.94098311E+04 6.655108 6.198669 1.082747 2.410870 0.999065 26.240250 65.484249 0.792806 0.343948 -1.157611 -0.014213 0.009580 0.030923 0.035356 -0.025233 0.063518 -0.055674 -0.037729 -0.245238 -0.121142 0.014399 0.106743 6.777772 5.769556 -1.712531 0.314389 8.700326 -0.967384 5.863435 -0.000125 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000686 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= 10417 The rms potential error without charges in kcal/mol is= 4.55371 The rms potential error with partial charges in kcal/mol is= 0.34347 The RRMSE value at monopole order= 0.07543 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.34516 The RRMSE value at monopole order with cloud penetration is= 0.07580 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34655 The RRMSE value at dipole order= 0.07610 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33643 The RRMSE value at dipole order with cloud penetration= 0.07388 ****************************************************** 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.