272 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.165000 0.000000 0.000000 }, { 0.000000 22.005000 0.000000 }, { 0.000000 -0.382585 14.138825 }] Eu 7.617651 5.478440 0.355026 1.316370 Eu 5.670037 5.414513 10.849710 1.366508 Eu 2.535151 16.335267 6.714387 1.316165 Eu 0.587537 16.016610 10.358527 1.366441 Eu 2.547349 16.143975 13.783799 1.316180 Eu 4.494963 16.207902 3.289115 1.366436 Eu 7.629849 5.287148 7.424438 1.316306 Eu 9.577463 5.605805 3.780298 1.366687 H 6.959975 1.493479 13.361190 0.163054 H 5.525694 1.699852 13.947951 0.166039 H 7.387922 21.518441 12.207462 0.111416 H 6.704834 19.570435 11.171086 0.115847 H 2.913289 20.734617 11.492037 0.113771 H 3.590278 0.691744 12.494480 0.111798 H 5.010328 18.264611 10.066843 0.161761 H 3.581129 18.885572 9.888694 0.158130 H 8.908606 7.231803 10.211059 0.161836 H 0.113848 6.637595 10.701677 0.156093 H 1.752446 8.175943 11.507590 0.124174 H 2.351164 10.255689 12.310675 0.108882 H 8.718520 11.407086 12.290881 0.115169 H 8.093373 9.336103 11.489209 0.122805 H 0.401517 12.567526 13.725971 0.161560 H 1.867310 12.298679 13.252321 0.156348 H 3.688878 8.194308 1.232906 0.153383 H 3.041368 7.955873 13.947951 0.157964 H 4.272349 10.330770 2.054371 0.109615 H 4.984916 9.194627 12.326228 0.126805 H 1.541014 2.889970 0.705527 0.163132 H 0.885371 2.479042 2.067096 0.163336 H 9.823456 0.434205 2.250901 0.113485 H 0.964658 1.220823 12.784326 0.113038 H 1.877475 19.937644 7.847048 0.163052 H 0.443194 19.731271 7.260287 0.166038 H 2.305422 -0.087318 9.000776 0.111412 H 1.622334 1.860687 10.037152 0.115833 H 7.995789 0.696506 9.716201 0.113762 H 8.672778 20.739379 8.713758 0.111802 H 10.092828 3.166511 11.141394 0.161746 H 8.663630 2.545550 11.319543 0.158121 H 3.826106 14.199319 10.997178 0.161864 H 5.196348 14.793527 10.506561 0.156094 H 6.834946 13.255180 9.700648 0.124210 H 7.433664 11.175433 8.897563 0.108894 H 3.636020 10.024036 8.917357 0.115177 H 3.010873 12.095019 9.719028 0.122818 H 5.484017 8.863596 7.482266 0.161555 H 6.949810 9.132443 7.955917 0.156350 H 8.771378 13.619399 5.836507 0.153353 H 8.123868 13.475249 7.260287 0.157952 H 9.354849 11.482937 5.015041 0.109603 H 10.067416 12.236495 8.882010 0.126795 H 6.623514 18.923737 6.363885 0.163156 H 5.967871 19.334665 5.002316 0.163347 H 4.740956 21.379503 4.818512 0.113491 H 6.047158 20.210300 8.423912 0.113049 H 3.205024 20.128936 0.777635 0.163053 H 4.639306 19.922563 0.190874 0.166034 H 2.777078 0.103974 1.931363 0.111410 H 3.460166 2.051980 2.967739 0.115834 H 7.251711 0.887798 2.646788 0.113761 H 6.574722 20.930671 1.644345 0.111800 H 5.154672 3.357804 4.071982 0.161733 H 6.583870 2.736843 4.250131 0.158110 H 1.256394 14.390612 3.927766 0.161860 H 10.051152 14.984820 3.437148 0.156094 H 8.412554 13.446472 2.631235 0.124208 H 7.813835 11.366726 1.828150 0.108891 H 1.446479 10.215329 1.847944 0.115171 H 2.071627 12.286312 2.649616 0.122813 H 9.763483 9.054889 0.412854 0.161564 H 8.297689 9.323736 0.886504 0.156348 H 6.476121 13.428107 12.905919 0.153358 H 7.123632 13.666542 0.190874 0.157965 H 5.892650 11.291645 12.084454 0.109614 H 5.180084 12.427788 1.812597 0.126809 H 8.623986 18.732445 13.433298 0.163153 H 9.279628 19.143373 12.071729 0.163345 H 0.341544 21.188210 11.887924 0.113488 H 9.200341 20.401592 1.354499 0.113045 H 8.287524 1.684771 6.291777 0.163048 H 9.721806 1.891144 6.878538 0.166026 H 7.859578 21.709733 5.138049 0.111409 H 8.542666 19.761728 4.101673 0.115840 H 2.169211 20.925909 4.422624 0.113764 H 1.492222 0.883036 5.425067 0.111790 H 0.072171 18.455904 2.997431 0.161754 H 1.501370 19.076865 2.819282 0.158125 H 6.338894 7.423096 3.141647 0.161854 H 4.968652 6.828888 3.632264 0.156083 H 3.330054 8.367235 4.438177 0.124206 H 2.731335 10.446982 5.241262 0.108891 H 6.528979 11.598379 5.221468 0.115178 H 7.154127 9.527396 4.419797 0.122811 H 4.680982 12.758819 6.656559 0.161560 H 3.215190 12.489972 6.182908 0.156350 H 1.393621 8.003016 8.302318 0.153366 H 2.041132 8.147166 6.878538 0.157997 H 0.810150 10.139478 9.123784 0.109609 H 0.097584 9.385920 5.256815 0.126802 H 3.541486 2.698678 7.774940 0.163137 H 4.197128 2.287750 9.136509 0.163337 H 5.424044 0.242912 9.320313 0.113489 H 4.117841 1.412115 5.714913 0.113041 C 5.877403 2.858814 12.314917 0.691156 C 6.024795 1.594566 13.122243 -0.420692 C 5.566354 0.322145 12.450649 0.179966 C 6.481204 21.372900 12.056176 -0.158253 C 6.069521 20.196145 11.435482 -0.153974 C 4.740956 19.948146 11.207847 0.176634 C 3.820007 20.891734 11.622114 -0.150440 C 4.226607 0.065116 12.231498 -0.141987 C 4.268284 18.669928 10.539080 -0.412189 C 3.716324 17.686255 11.533040 0.671586 C 8.788659 6.440623 12.101420 0.674475 C 9.502242 7.150630 10.974556 -0.410461 C 9.933238 8.527438 11.439723 0.177952 C 1.098836 8.818490 11.670186 -0.160118 C 1.454612 10.073085 12.146665 -0.155360 C 0.522481 11.045956 12.381369 0.182361 C 9.367047 10.759909 12.136767 -0.146377 C 8.989926 9.511915 11.660289 -0.152076 C 0.949411 12.377321 12.948336 -0.418117 C 0.861992 13.553911 12.013760 0.687527 C 4.801946 6.888018 13.905534 0.705635 C 3.879980 8.359845 0.295501 -0.408268 C 4.515293 9.723551 0.147044 0.182983 C 4.594580 10.597522 1.223008 -0.155666 C 5.019477 9.764543 13.058619 -0.139717 C 9.806175 3.601240 0.906299 0.690763 C 0.721715 2.574546 1.115553 -0.425605 C 0.374072 1.231710 0.541517 0.191871 C 9.961700 0.264606 1.346016 -0.152224 C 0.576356 0.576492 13.330084 -0.142888 C 0.794903 18.572309 8.893321 0.691193 C 0.942295 19.836557 8.085994 -0.420705 C 0.483854 21.108977 8.757588 0.179963 C 1.398704 0.058222 9.152061 -0.158268 C 0.987021 1.234978 9.772756 -0.153956 C 9.823456 1.482976 10.000391 0.176660 C 8.902507 0.539389 9.586123 -0.150436 C 9.309107 21.366007 8.976740 -0.142021 C 9.350783 2.761194 10.669157 -0.412189 C 8.798824 3.744867 9.675198 0.671523 C 3.706159 14.990499 9.106817 0.674365 C 4.419742 14.280493 10.233682 -0.410432 C 4.850738 12.903684 9.768514 0.177918 C 6.181336 12.612633 9.538051 -0.160118 C 6.537111 11.358038 9.061573 -0.155323 C 5.604981 10.385166 8.826868 0.182361 C 4.284547 10.671214 9.071470 -0.146344 C 3.907426 11.919207 9.547949 -0.152061 C 6.031911 9.053802 8.259902 -0.418103 C 5.944492 7.877211 9.194478 0.687509 C 9.884446 14.543104 7.302703 0.705610 C 8.962480 13.453862 6.773911 -0.408254 C 9.597793 12.090156 6.922369 0.183054 C 9.677080 11.216186 5.846404 -0.155694 C 10.101977 11.666579 8.149619 -0.139716 C 4.723675 18.212467 6.163114 0.690799 C 5.804215 19.239162 5.953859 -0.425618 C 5.456572 20.581997 6.527896 0.191858 C 4.879200 21.549101 5.723396 -0.152236 C 5.658855 20.854631 7.878153 -0.142913 C 4.287597 18.763601 1.823908 0.691187 C 4.140204 20.027849 1.016582 -0.420708 C 4.598646 21.300270 1.688176 0.179963 C 3.683796 0.249515 2.082649 -0.158270 C 4.095478 1.426270 2.703343 -0.153950 C 5.424044 1.674269 2.930978 0.176677 C 6.344993 0.730681 2.516711 -0.150437 C 5.938393 21.557299 1.907327 -0.142019 C 5.896716 2.952487 3.599745 -0.412191 C 6.448676 3.936160 2.605785 0.671529 C 1.376341 15.181792 2.037405 0.674366 C 0.662758 14.471785 3.164269 -0.410432 C 0.231762 13.094977 2.699102 0.177929 C 9.066163 12.803925 2.468639 -0.160114 C 8.710389 11.549330 1.992160 -0.155326 C 9.642519 10.576459 1.757456 0.182376 C 0.797952 10.862506 2.002058 -0.146343 C 1.175074 12.110500 2.478536 -0.152061 C 9.215589 9.245094 1.190489 -0.418110 C 9.303008 8.068504 2.125065 0.687507 C 5.363054 14.734397 0.233291 0.705523 C 6.285019 13.262570 13.843324 -0.408248 C 5.649707 11.898864 13.991781 0.182976 C 5.570420 11.024893 12.915817 -0.155659 C 5.145523 11.857872 1.080206 -0.139717 C 0.358824 18.021175 13.232526 0.690800 C 9.443285 19.047869 13.023272 -0.425614 C 9.790928 20.390705 13.597308 0.191857 C 0.203300 21.357809 12.792809 -0.152235 C 9.588644 21.045923 0.808741 -0.142906 C 9.370097 3.050106 5.245504 0.691133 C 9.222704 1.785858 6.052831 -0.420698 C 9.681146 0.513438 5.381237 0.179991 C 8.766296 21.564193 4.986764 -0.158264 C 9.177979 20.387437 4.366069 -0.153966 C 0.341544 20.139439 4.138434 0.176664 C 1.262493 21.083026 4.552702 -0.150451 C 0.855893 0.256408 5.162085 -0.141985 C 0.814216 18.861221 3.469668 -0.412188 C 1.366176 17.877548 4.463627 0.671553 C 6.458841 6.631916 5.032008 0.674360 C 5.745258 7.341922 3.905143 -0.410441 C 5.314262 8.718731 4.370311 0.177944 C 3.983663 9.009782 4.600774 -0.160113 C 3.627888 10.264377 5.077252 -0.155331 C 4.560019 11.237249 5.311957 0.182368 C 5.880452 10.951201 5.067355 -0.146377 C 6.257574 9.703208 4.590876 -0.152047 C 4.133089 12.568613 5.878923 -0.418118 C 4.220508 13.745204 4.944347 0.687522 C 0.280554 7.079311 6.836122 0.705761 C 1.202519 8.168553 7.364914 -0.408266 C 0.567207 9.532259 7.216456 0.183066 C 0.487920 10.406229 8.292421 -0.155672 C 0.063023 9.955836 5.989206 -0.139682 C 5.441324 3.409948 7.975711 0.690755 C 4.360785 2.383253 8.184966 -0.425603 C 4.708428 1.040418 7.610929 0.191866 C 5.285800 0.073314 8.415429 -0.152221 C 4.506144 0.767784 6.260672 -0.142877 O 6.422247 3.923964 12.758169 -0.604237 O 5.267503 2.905896 11.241780 -0.585215 O 2.698807 16.986743 11.247435 -0.584634 O 4.275399 17.543824 12.633040 -0.530040 O 7.532265 6.449235 12.173528 -0.604051 O 9.466664 5.888544 12.994994 -0.531025 O 1.646730 14.524347 12.232770 -0.603205 O 0.067089 13.612734 11.067872 -0.577017 O 4.557986 6.394122 12.787153 -0.572350 O 5.757456 6.946542 0.487789 -0.550156 O 9.908842 4.728396 1.497726 -0.600331 O 8.837451 3.360672 0.168252 -0.558414 O 1.339747 17.507158 8.450069 -0.604178 O 0.185003 18.525226 9.966458 -0.585207 O 7.781307 4.444380 9.960802 -0.584605 O 9.357899 3.887298 8.575197 -0.530051 O 2.449765 14.981888 9.034709 -0.603959 O 4.384165 15.542578 8.213243 -0.530775 O 6.729230 6.906776 8.975467 -0.603275 O 5.149589 7.818389 10.140365 -0.577109 O 9.640486 15.037001 8.421084 -0.572486 O 0.674956 14.867165 6.581623 -0.550246 O 4.826342 17.085311 5.571687 -0.600332 O 3.754951 18.453036 6.901160 -0.558356 O 3.742753 17.698451 1.380656 -0.604188 O 4.897497 18.716519 2.897045 -0.585208 O 7.466192 4.635672 2.891390 -0.584621 O 5.889601 4.078591 1.505785 -0.530191 O 2.632735 15.173180 1.965297 -0.603974 O 0.698335 15.733871 1.143831 -0.530800 O 8.518270 7.098068 1.906055 -0.603252 O 10.097911 8.009681 3.070953 -0.577096 O 5.607014 15.228293 1.351672 -0.572463 O 4.407544 14.675873 13.651036 -0.550165 O 0.256158 16.894019 12.641099 -0.600350 O 1.327549 18.261743 13.970573 -0.558368 O 8.825253 4.115257 5.688756 -0.604214 O 9.979997 3.097189 4.172367 -0.585196 O 2.383692 17.178035 4.178023 -0.584581 O 0.807101 17.735117 5.563628 -0.530062 O 7.715235 6.640527 5.104116 -0.604002 O 5.780835 6.079837 5.925582 -0.530823 O 3.435770 14.715639 5.163358 -0.603216 O 5.015411 13.804026 3.998460 -0.577027 O 0.524514 6.585414 5.717741 -0.572915 O 9.490044 6.755250 7.557202 -0.550211 O 5.338658 4.537104 8.567138 -0.600316 O 6.410049 3.169379 7.237665 -0.558390 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 Eu 7.617651 5.478440 0.355026 1.316370 184.668265 0.52624750E+04 0.20986223E+06 24.613364 22.497036 0.474449 1.824968 0.999670 96.190493 264.098810 0.425863 0.360655 -1.213050 -0.020934 0.007378 -0.006418 0.023106 -0.000019 -0.023904 0.039080 -0.030618 0.060818 -0.043270 -0.013536 0.056807 26.771920 20.845050 -0.025940 1.423697 28.515138 -1.179392 30.955571 0.028943 2 Eu 5.670037 5.414513 10.849710 1.366508 206.247278 0.58793054E+04 0.23940356E+06 24.374728 21.992535 0.442309 1.825132 0.999479 94.357640 255.993017 0.487580 0.308500 -1.270022 -0.014341 0.007040 0.000680 0.015991 0.013920 0.022352 0.007376 0.298582 -0.246160 -0.110414 -0.082421 0.192836 26.345148 18.740072 -1.513502 -1.280819 29.408244 0.528128 30.887126 0.009705 3 Eu 2.535151 16.335267 6.714387 1.316165 184.678745 0.52628954E+04 0.20988493E+06 24.614969 22.498508 0.474729 1.824988 0.999671 96.199079 264.133258 0.425829 0.360673 -1.213024 -0.020956 -0.007410 0.006421 0.023136 0.000030 0.023940 0.039096 -0.030613 0.060794 -0.043297 -0.013536 0.056833 26.773604 20.846102 0.026175 -1.423910 28.517269 -1.179452 30.957442 0.029508 4 Eu 0.587537 16.016610 10.358527 1.366441 206.253290 0.58795083E+04 0.23941387E+06 24.375171 21.992888 0.442448 1.825154 0.999480 94.359398 255.998841 0.487577 0.308500 -1.270023 -0.014363 -0.007049 -0.000687 0.016014 -0.013967 -0.022310 0.007425 0.298667 -0.245985 -0.110505 -0.082343 0.192847 26.345662 18.740371 1.513595 1.281052 29.408769 0.528487 30.887846 0.010252 5 Eu 2.547349 16.143975 13.783799 1.316180 184.679003 0.52629140E+04 0.20988549E+06 24.614841 22.498419 0.474715 1.824991 0.999671 96.197885 264.128354 0.425835 0.360669 -1.213030 0.020949 -0.007417 0.006472 0.023147 -0.000025 -0.023910 0.039073 -0.030574 0.060758 -0.043259 -0.013530 0.056789 26.773446 20.846026 -0.026236 1.423898 28.517069 -1.179583 30.957242 0.029404 6 Eu 4.494963 16.207902 3.289115 1.366436 206.247133 0.58792842E+04 0.23940227E+06 24.374637 21.992405 0.442493 1.825174 0.999480 94.358172 255.993522 0.487585 0.308498 -1.270026 0.014356 -0.007064 -0.000722 0.016016 0.013961 0.022336 0.007415 0.298620 -0.245974 -0.110479 -0.082347 0.192826 26.345088 18.739936 -1.513554 -1.281117 29.408031 0.528619 30.887298 0.010158 7 Eu 7.629849 5.287148 7.424438 1.316306 184.670756 0.52625807E+04 0.20986737E+06 24.613547 22.497242 0.474314 1.824934 0.999670 96.189871 264.097139 0.425862 0.360654 -1.213051 0.020945 0.007403 -0.006470 0.023138 0.000016 0.023917 0.039064 -0.030566 0.060760 -0.043264 -0.013515 0.056780 26.772055 20.845271 0.026218 -1.424219 28.515371 -1.179108 30.955523 0.028822 8 Eu 9.577463 5.605805 3.780298 1.366687 206.231950 0.58786103E+04 0.23936773E+06 24.373452 21.991145 0.442214 1.825140 0.999479 94.352834 255.974401 0.487599 0.308498 -1.270027 0.014321 0.007069 0.000784 0.015990 -0.013946 -0.022372 0.007385 0.298400 -0.246115 -0.110341 -0.082404 0.192744 26.344002 18.738843 1.513766 1.281433 29.406607 0.529084 30.886554 0.008934 9 H 6.959975 1.493479 13.361190 0.163054 0.862150 0.65160624E+01 0.61995205E+02 1.615702 1.584786 -1.160895 2.347992 0.995344 3.608451 10.614176 0.445396 1.445397 -0.674101 0.022783 -0.003922 0.005225 0.023702 -0.004073 0.000602 0.001453 0.000933 -0.015533 -0.005723 -0.000989 0.006712 1.626378 2.002214 0.027640 0.159813 1.425676 0.022905 1.451244 0.000152 10 H 5.525694 1.699852 13.947951 0.166039 0.976064 0.75178262E+01 0.73923533E+02 1.736115 1.686632 -1.309373 2.275987 0.993396 3.683380 10.914931 0.438971 1.418991 -0.679104 -0.013594 0.001334 0.017995 0.022592 -0.000363 -0.004281 -0.000351 0.008590 -0.005087 -0.004101 -0.003105 0.007206 1.758153 1.591416 0.043381 -0.345410 1.492661 0.062704 2.190383 0.001155 11 H 7.387922 21.518441 12.207462 0.111416 0.930388 0.66308554E+01 0.62972339E+02 1.647791 1.560844 -1.088668 2.357755 0.996635 3.682828 10.606403 0.468107 1.377783 -0.686460 0.031641 0.005029 0.005855 0.032568 0.000734 0.001348 0.009972 -0.002314 -0.033071 -0.015552 0.004184 0.011367 1.692742 2.310725 0.112752 0.158169 1.379461 0.037988 1.388039 0.000411 12 H 6.704834 19.570435 11.171086 0.115847 1.000058 0.73387525E+01 0.70254745E+02 1.630129 1.569412 -0.785014 2.506119 0.999729 3.336704 9.116155 0.508358 1.258586 -0.714463 0.024152 -0.024257 -0.008369 0.035239 -0.003624 -0.000405 0.010397 -0.001773 -0.037158 -0.016947 0.003801 0.013146 1.637405 1.876621 -0.290785 -0.087989 1.629674 0.129181 1.405919 0.000169 13 H 2.913289 20.734617 11.492037 0.113771 0.898953 0.64380628E+01 0.60499434E+02 1.594377 1.527086 -0.963226 2.421578 0.997925 3.543978 10.047916 0.479852 1.358322 -0.691099 -0.033792 -0.009248 -0.002821 0.035148 0.004889 0.002467 0.009545 0.001673 -0.036258 -0.016322 0.002544 0.013778 1.624842 2.166588 0.107975 0.110603 1.352054 0.040925 1.355882 -0.000089 14 H 3.590278 0.691744 12.494480 0.111798 0.997162 0.74543577E+01 0.72214363E+02 1.672360 1.616843 -0.957621 2.424158 0.998062 3.523616 9.939720 0.480768 1.315094 -0.701049 -0.021663 0.025620 0.010388 0.035122 -0.003738 0.002098 0.013684 -0.004719 -0.034406 -0.019081 0.003477 0.015605 1.676147 1.924826 -0.291742 -0.161967 1.648754 0.154770 1.454862 -0.000043 15 H 5.010328 18.264611 10.066843 0.161761 0.989386 0.76531251E+01 0.74284613E+02 1.657032 1.630713 -0.793980 2.521979 0.999222 3.264174 9.078522 0.484282 1.303009 -0.705929 0.019531 -0.007899 -0.011179 0.023851 -0.003993 -0.004859 0.002871 0.010222 -0.010283 -0.006345 -0.004076 0.010421 1.657009 1.726853 -0.133079 -0.248733 1.623318 0.144666 1.620856 0.000348 16 H 3.581129 18.885572 9.888694 0.158130 0.829039 0.61224894E+01 0.57318317E+02 1.572312 1.535051 -1.110528 2.374764 0.995071 3.539899 10.309990 0.453306 1.443274 -0.674726 -0.020009 0.005523 -0.015143 0.025694 -0.005732 0.006951 -0.001566 0.004329 -0.008340 -0.007877 -0.002958 0.010835 1.589430 1.656808 -0.064728 0.356902 1.397795 -0.093584 1.713685 0.001099 17 H 8.908606 7.231803 10.211059 0.161836 0.921740 0.69407727E+01 0.67363971E+02 1.708502 1.648988 -1.455093 2.203971 0.993236 3.832725 11.541121 0.429564 1.469124 -0.668599 -0.015048 0.002932 -0.017585 0.023329 -0.004019 0.004640 -0.001003 -0.003000 -0.005790 -0.006389 -0.000427 0.006816 1.737381 1.697477 0.023749 0.395229 1.489488 -0.000912 2.025179 0.003747 18 H 0.113848 6.637595 10.701677 0.156093 1.024199 0.79727848E+01 0.78260153E+02 1.703948 1.671231 -0.832112 2.504551 0.998917 3.317927 9.309821 0.474986 1.313694 -0.703796 0.019178 -0.012118 -0.007714 0.023961 -0.005234 -0.003961 0.003936 0.003026 -0.021217 -0.008870 -0.001839 0.010709 1.706033 1.808570 -0.210354 -0.164139 1.760444 0.135690 1.549086 0.000191 19 H 1.752446 8.175943 11.507590 0.124174 0.989084 0.72107688E+01 0.69047637E+02 1.647458 1.578441 -0.852051 2.482175 0.999353 3.370972 9.352278 0.493665 1.295705 -0.705992 0.026582 -0.024002 -0.005283 0.036202 -0.001511 0.000956 0.008740 0.001006 -0.043192 -0.017627 0.007307 0.010320 1.657908 1.884285 -0.321462 -0.036724 1.694849 0.101108 1.394591 -0.000276 20 H 2.351164 10.255689 12.310675 0.108882 0.939237 0.67098187E+01 0.63840774E+02 1.651094 1.564567 -1.099727 2.350511 0.996863 3.680117 10.570360 0.470555 1.368071 -0.688433 0.030706 0.005442 0.003535 0.031385 -0.000805 0.000457 0.007680 -0.005854 -0.034451 -0.014105 0.002798 0.011306 1.691758 2.299608 0.136839 0.193316 1.395179 0.039522 1.380486 -0.000231 21 H 8.718520 11.407086 12.290881 0.115169 0.920581 0.67057775E+01 0.63593708E+02 1.614701 1.555377 -0.967008 2.423395 0.997728 3.536766 10.039011 0.477406 1.352862 -0.692520 -0.022831 0.025615 0.005389 0.034734 -0.004965 0.002255 0.011448 -0.000890 -0.038983 -0.018894 0.004987 0.013907 1.624318 1.860123 -0.333961 -0.107010 1.655177 0.110525 1.357654 -0.000639 22 H 8.093373 9.336103 11.489209 0.122805 0.866577 0.61905854E+01 0.57650730E+02 1.564088 1.504912 -0.953528 2.437657 0.997827 3.457723 9.783651 0.479415 1.371898 -0.688855 -0.034355 -0.009038 -0.008150 0.036447 0.001129 0.006024 0.008630 0.007862 -0.033975 -0.016554 0.004017 0.012538 1.583789 2.045057 0.126523 0.152792 1.378452 0.056937 1.327859 -0.000514 23 H 0.401517 12.567526 13.725971 0.161560 0.925324 0.70950798E+01 0.68724880E+02 1.672339 1.636625 -1.239062 2.309501 0.993648 3.621431 10.630930 0.446660 1.415703 -0.679889 -0.014490 0.002849 0.015980 0.021759 -0.000293 -0.004022 0.002612 0.008127 -0.001132 -0.005612 -0.001204 0.006817 1.683743 1.585653 -0.011465 -0.361582 1.447031 0.098004 2.018543 0.001171 24 H 1.867310 12.298679 13.252321 0.156348 0.856876 0.65136962E+01 0.61560165E+02 1.573764 1.557828 -0.998271 2.425294 0.997181 3.448344 9.894182 0.463864 1.397149 -0.684340 0.023560 -0.002565 0.003703 0.023987 -0.002083 0.003071 0.001985 0.006471 -0.015726 -0.006996 0.000022 0.006974 1.572244 1.888361 -0.002454 0.164013 1.409110 0.000103 1.419262 0.000013 25 H 3.688878 8.194308 1.232906 0.153383 0.955254 0.71061230E+01 0.67779284E+02 1.620048 1.571018 -0.798020 2.515291 0.999396 3.272062 9.052199 0.493039 1.302449 -0.705264 -0.001746 -0.004206 0.022855 0.023304 0.003402 0.000285 -0.003221 -0.006672 0.009673 -0.006630 0.000488 0.006142 1.632330 1.422149 -0.000979 -0.117717 1.423391 -0.107248 2.051448 -0.000086 26 H 3.041368 7.955873 13.947951 0.157964 0.965211 0.71113793E+01 0.68241407E+02 1.664359 1.595781 -0.948944 2.443917 0.998417 3.391773 9.594061 0.475322 1.342839 -0.695803 -0.018573 -0.002719 -0.012197 0.022386 0.003234 0.001147 -0.002257 0.007029 0.002760 -0.006136 0.001798 0.004338 1.695762 2.122464 -0.049184 0.364539 1.395705 -0.018021 1.569115 0.005292 27 H 4.272349 10.330770 2.054371 0.109615 0.946560 0.68296792E+01 0.65484592E+02 1.677469 1.592054 -1.246687 2.282638 0.994747 3.788170 11.040822 0.459009 1.391702 -0.683239 -0.010325 -0.005340 0.029322 0.031542 0.005510 -0.004537 0.005193 -0.012584 0.006910 -0.012166 0.002848 0.009319 1.709812 1.482042 0.079521 -0.257419 1.443677 -0.222125 2.203717 -0.000518 28 H 4.984916 9.194627 12.326228 0.126805 0.884026 0.63191199E+01 0.59502337E+02 1.615723 1.543592 -1.121262 2.355779 0.996702 3.626906 10.520933 0.460033 1.413968 -0.679634 -0.001392 -0.022337 -0.028334 0.036107 0.008136 -0.003695 0.001919 -0.007584 0.003057 -0.010926 0.002439 0.008487 1.636113 1.359712 0.004401 -0.029647 1.650634 0.356695 1.897994 -0.000238 29 H 1.541014 2.889970 0.705527 0.163132 0.937265 0.69381894E+01 0.65289532E+02 1.559105 1.521322 -0.677951 2.575212 0.999963 3.091972 8.289964 0.520333 1.250914 -0.717804 0.019151 0.006263 -0.011811 0.023356 0.005320 -0.007404 -0.000736 0.004179 -0.002561 -0.008195 -0.002084 0.010279 1.567993 1.872379 0.131685 -0.219007 1.399040 -0.063107 1.432560 0.000690 30 H 0.885371 2.479042 2.067096 0.163336 0.967056 0.72378422E+01 0.70320369E+02 1.708838 1.642439 -1.272806 2.295562 0.994677 3.602665 10.524557 0.451059 1.397657 -0.683405 0.000358 -0.004382 0.023598 0.024004 0.000651 0.004309 -0.001288 -0.005528 0.003062 -0.006124 0.002088 0.004036 1.735982 1.526197 -0.068122 0.112253 1.468713 -0.054138 2.213037 0.000228 31 H 9.823456 0.434205 2.250901 0.113485 0.965616 0.70179173E+01 0.67937957E+02 1.716005 1.626343 -1.349232 2.236281 0.993090 3.877272 11.458943 0.447666 1.413342 -0.678710 -0.005365 0.008896 0.031540 0.033207 0.005040 -0.003318 0.004084 -0.013367 0.013124 -0.011812 0.003173 0.008639 1.758700 1.450757 -0.007969 -0.147226 1.445276 0.085915 2.380066 -0.000100 32 H 0.964658 1.220823 12.784326 0.113038 1.022064 0.76127339E+01 0.74111083E+02 1.700119 1.633658 -0.956792 2.426661 0.997688 3.519235 9.940247 0.478576 1.314658 -0.701355 0.012725 0.025847 -0.019659 0.034878 0.009402 -0.005618 -0.001244 -0.019940 -0.003845 -0.014788 -0.000230 0.015018 1.715343 1.553453 0.168795 -0.199364 1.721041 -0.318528 1.871536 -0.000119 33 H 1.877475 19.937644 7.847048 0.163052 0.862195 0.65165179E+01 0.62000784E+02 1.615770 1.584849 -1.161020 2.347928 0.995343 3.608620 10.614870 0.445382 1.445412 -0.674097 0.022781 0.003929 -0.005223 0.023700 0.004074 -0.000601 0.001450 0.000933 -0.015526 -0.005719 -0.000992 0.006711 1.626447 2.002312 -0.027641 -0.159821 1.425730 0.022907 1.451300 0.000264 34 H 0.443194 19.731271 7.260287 0.166038 0.976185 0.75190523E+01 0.73938896E+02 1.736276 1.686779 -1.309627 2.275856 0.993394 3.683716 10.916312 0.438946 1.419008 -0.679099 -0.013595 -0.001326 -0.017989 0.022587 0.000363 0.004278 -0.000359 0.008593 -0.005096 -0.004107 -0.003098 0.007205 1.758319 1.591553 -0.043389 0.345461 1.492787 0.062712 2.190616 0.001290 35 H 2.305422 -0.087318 9.000776 0.111412 0.930415 0.66310906E+01 0.62975036E+02 1.647809 1.560861 -1.088669 2.357747 0.996635 3.682883 10.606548 0.468110 1.377764 -0.686463 0.031639 -0.005026 -0.005855 0.032566 -0.000733 -0.001347 0.009973 -0.002313 -0.033072 -0.015552 0.004185 0.011367 1.692759 2.310752 -0.112750 -0.158170 1.379474 0.037988 1.388052 0.000423 36 H 1.622334 1.860687 10.037152 0.115833 1.000047 0.73386270E+01 0.70253210E+02 1.630119 1.569401 -0.785005 2.506125 0.999729 3.336663 9.116007 0.508359 1.258589 -0.714463 0.024151 0.024259 0.008369 0.035239 0.003624 0.000407 0.010393 -0.001773 -0.037155 -0.016944 0.003800 0.013144 1.637394 1.876606 0.290788 0.087991 1.629668 0.129182 1.405909 -0.000099 37 H 7.995789 0.696506 9.716201 0.113762 0.898946 0.64379882E+01 0.60498508E+02 1.594366 1.527075 -0.963176 2.421603 0.997925 3.543947 10.047783 0.479855 1.358320 -0.691100 -0.033793 0.009252 0.002821 0.035150 -0.004890 -0.002467 0.009543 0.001677 -0.036254 -0.016320 0.002543 0.013777 1.624831 2.166570 -0.107975 -0.110603 1.352048 0.040925 1.355874 -0.000158 38 H 8.672778 20.739379 8.713758 0.111802 0.997236 0.74550624E+01 0.72222810E+02 1.672423 1.616902 -0.957706 2.424102 0.998061 3.523786 9.940272 0.480768 1.315066 -0.701053 -0.021661 -0.025615 -0.010388 0.035118 0.003737 -0.002099 0.013685 -0.004718 -0.034413 -0.019084 0.003479 0.015605 1.676211 1.924907 0.291756 0.161975 1.648813 0.154778 1.454912 0.000132 39 H 10.092828 3.166511 11.141394 0.161746 0.989462 0.76538948E+01 0.74294121E+02 1.657130 1.630805 -0.794037 2.521943 0.999221 3.264331 9.079151 0.484263 1.303025 -0.705925 0.019528 0.007897 0.011179 0.023847 0.003988 0.004856 0.002869 0.010221 -0.010272 -0.006342 -0.004072 0.010414 1.657107 1.726956 0.133095 0.248762 1.623415 0.144685 1.620952 0.000047 40 H 8.663630 2.545550 11.319543 0.158121 0.829003 0.61221264E+01 0.57313945E+02 1.572261 1.535002 -1.110415 2.374823 0.995072 3.539754 10.309408 0.453316 1.443268 -0.674729 -0.020008 -0.005519 0.015146 0.025694 0.005727 -0.006950 -0.001567 0.004325 -0.008343 -0.007875 -0.002956 0.010831 1.589377 1.656758 0.064730 -0.356889 1.397750 -0.093581 1.713622 0.000965 41 H 3.826106 14.199319 10.997178 0.161864 0.921614 0.69395792E+01 0.67349579E+02 1.708365 1.648864 -1.454983 2.204049 0.993238 3.832382 11.539897 0.429573 1.469155 -0.668595 -0.015045 -0.002938 0.017587 0.023330 0.004019 -0.004640 -0.001004 -0.003000 -0.005772 -0.006388 -0.000427 0.006815 1.737238 1.697337 -0.023747 -0.395176 1.489381 -0.000909 2.024997 0.003871 42 H 5.196348 14.793527 10.506561 0.156094 1.024039 0.79711495E+01 0.78239901E+02 1.703772 1.671064 -0.832005 2.504627 0.998918 3.317568 9.308491 0.475010 1.313700 -0.703797 0.019184 0.012118 0.007712 0.023965 0.005238 0.003957 0.003935 0.003024 -0.021216 -0.008868 -0.001843 0.010710 1.705855 1.808375 0.210326 0.164113 1.760260 0.135669 1.548930 0.000390 43 H 6.834946 13.255180 9.700648 0.124210 0.988890 0.72089217E+01 0.69024993E+02 1.647202 1.578208 -0.851862 2.482288 0.999355 3.370478 9.350335 0.493720 1.295656 -0.706004 0.026591 0.024005 0.005280 0.036211 0.001515 -0.000959 0.008737 0.001003 -0.043208 -0.017630 0.007307 0.010323 1.657647 1.883960 0.321383 0.036716 1.694583 0.101082 1.394399 -0.000253 44 H 7.433664 11.175433 8.897563 0.108894 0.939181 0.67093524E+01 0.63835508E+02 1.651065 1.564541 -1.099771 2.350511 0.996862 3.680027 10.570184 0.470544 1.368121 -0.688423 0.030711 -0.005444 -0.003535 0.031390 0.000803 -0.000459 0.007680 -0.005858 -0.034453 -0.014106 0.002797 0.011309 1.691727 2.299558 -0.136835 -0.193308 1.395157 0.039520 1.380466 -0.000266 45 H 3.636020 10.024036 8.917357 0.115177 0.920463 0.67046943E+01 0.63580917E+02 1.614580 1.555267 -0.966950 2.423448 0.997730 3.536492 10.038059 0.477415 1.352889 -0.692516 -0.022835 -0.025620 -0.005388 0.034740 0.004964 -0.002253 0.011447 -0.000895 -0.038977 -0.018891 0.004984 0.013907 1.624195 1.859967 0.333920 0.106997 1.655051 0.110511 1.357566 -0.000676 46 H 3.010873 12.095019 9.719028 0.122818 0.866553 0.61903854E+01 0.57648552E+02 1.564078 1.504903 -0.953592 2.437637 0.997827 3.457682 9.783592 0.479408 1.371925 -0.688850 -0.034360 0.009032 0.008149 0.036450 -0.001129 -0.006025 0.008633 0.007860 -0.033980 -0.016558 0.004019 0.012539 1.583779 2.045039 -0.126522 -0.152790 1.378444 0.056936 1.327852 -0.000529 47 H 5.484017 8.863596 7.482266 0.161555 0.925290 0.70947321E+01 0.68720524E+02 1.672287 1.636576 -1.238971 2.309545 0.993649 3.621343 10.630522 0.446671 1.415688 -0.679892 -0.014492 -0.002856 -0.015982 0.021763 0.000292 0.004023 0.002616 0.008130 -0.001131 -0.005616 -0.001202 0.006819 1.683689 1.585607 0.011465 0.361563 1.446989 0.097998 2.018471 0.001113 48 H 6.949810 9.132443 7.955917 0.156350 0.856834 0.65132879E+01 0.61555393E+02 1.573723 1.557788 -0.998233 2.425322 0.997181 3.448244 9.893849 0.463866 1.397166 -0.684338 0.023562 0.002558 -0.003703 0.023988 0.002083 -0.003071 0.001988 0.006468 -0.015732 -0.006999 0.000026 0.006973 1.572203 1.888307 0.002451 -0.164005 1.409074 0.000102 1.419229 -0.000035 49 H 8.771378 13.619399 5.836507 0.153353 0.955338 0.71069305E+01 0.67789112E+02 1.620167 1.571127 -0.798180 2.515213 0.999395 3.272215 9.052852 0.493011 1.302482 -0.705258 -0.001749 0.004197 -0.022854 0.023302 -0.003401 -0.000285 -0.003220 -0.006674 0.009679 -0.006630 0.000488 0.006142 1.632450 1.422246 0.000977 0.117742 1.423489 -0.107264 2.051615 0.000045 50 H 8.123868 13.475249 7.260287 0.157952 0.965103 0.71102712E+01 0.68227199E+02 1.664156 1.595595 -0.948533 2.444108 0.998420 3.391403 9.592342 0.475384 1.342735 -0.695826 -0.018568 0.002727 0.012208 0.022388 -0.003234 -0.001148 -0.002247 0.007021 0.002782 -0.006131 0.001798 0.004333 1.695549 2.122160 0.049172 -0.364479 1.395546 -0.018017 1.568940 0.005319 51 H 9.354849 11.482937 5.015041 0.109603 0.946592 0.68299700E+01 0.65487989E+02 1.677495 1.592078 -1.246663 2.282641 0.994747 3.788243 11.041037 0.459010 1.391686 -0.683242 -0.010326 0.005336 -0.029320 0.031540 -0.005510 0.004536 0.005193 -0.012584 0.006913 -0.012166 0.002847 0.009319 1.709838 1.482065 -0.079523 0.257421 1.443701 -0.222130 2.203748 -0.000532 52 H 10.067416 12.236495 8.882010 0.126795 0.884041 0.63192110E+01 0.59503122E+02 1.615711 1.543579 -1.121171 2.355814 0.996704 3.626862 10.520633 0.460048 1.413924 -0.679643 -0.001393 0.022336 0.028332 0.036104 -0.008136 0.003697 0.001919 -0.007587 0.003048 -0.010928 0.002438 0.008490 1.636102 1.359700 -0.004401 0.029646 1.650624 0.356694 1.897981 -0.000314 53 H 6.623514 18.923737 6.363885 0.163156 0.937256 0.69381225E+01 0.65288933E+02 1.559111 1.521328 -0.677986 2.575204 0.999963 3.091964 8.290023 0.520324 1.250935 -0.717798 0.019151 -0.006260 0.011814 0.023357 -0.005320 0.007406 -0.000743 0.004179 -0.002555 -0.008193 -0.002090 0.010283 1.568000 1.872386 -0.131685 0.219009 1.399045 -0.063108 1.432567 0.001037 54 H 5.967871 19.334665 5.002316 0.163347 0.967127 0.72385251E+01 0.70328746E+02 1.708918 1.642513 -1.273019 2.295460 0.994674 3.602848 10.525263 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0.65164761E+01 0.62000223E+02 1.615760 1.584839 -1.160988 2.347942 0.995343 3.608593 10.614741 0.445386 1.445403 -0.674099 -0.022782 0.003929 -0.005222 0.023700 -0.004074 0.000601 0.001449 0.000933 -0.015526 -0.005719 -0.000992 0.006711 1.626437 2.002301 0.027639 0.159818 1.425720 0.022906 1.451289 0.000244 58 H 4.639306 19.922563 0.190874 0.166034 0.976238 0.75195698E+01 0.73945255E+02 1.736333 1.686832 -1.309674 2.275825 0.993393 3.683839 10.916769 0.438942 1.418999 -0.679100 0.013594 -0.001324 -0.017987 0.022585 -0.000362 -0.004277 -0.000361 0.008596 -0.005099 -0.004108 -0.003097 0.007206 1.758378 1.591601 0.043392 -0.345480 1.492832 0.062714 2.190700 0.001267 59 H 2.777078 0.103974 1.931363 0.111410 0.930413 0.66310711E+01 0.62974740E+02 1.647801 1.560854 -1.088645 2.357757 0.996635 3.682861 10.606440 0.468113 1.377756 -0.686465 -0.031639 -0.005027 -0.005856 0.032566 0.000734 0.001348 0.009973 -0.002311 -0.033071 -0.015552 0.004186 0.011366 1.692751 2.310739 0.112749 0.158169 1.379467 0.037988 1.388046 0.000416 60 H 3.460166 2.051980 2.967739 0.115834 1.000065 0.73387805E+01 0.70254980E+02 1.630130 1.569410 -0.785014 2.506117 0.999729 3.336686 9.116061 0.508362 1.258578 -0.714465 -0.024150 0.024259 0.008368 0.035238 -0.003624 -0.000407 0.010392 -0.001772 -0.037154 -0.016943 0.003800 0.013143 1.637406 1.876620 -0.290796 -0.087993 1.629682 0.129185 1.405917 -0.000099 61 H 7.251711 0.887798 2.646788 0.113761 0.898952 0.64380364E+01 0.60499049E+02 1.594370 1.527078 -0.963173 2.421603 0.997925 3.543954 10.047796 0.479856 1.358315 -0.691101 0.033792 0.009253 0.002822 0.035149 0.004890 0.002468 0.009543 0.001680 -0.036252 -0.016319 0.002543 0.013776 1.624835 2.166577 0.107977 0.110603 1.352050 0.040926 1.355877 -0.000152 62 H 6.574722 20.930671 1.644345 0.111800 0.997246 0.74551566E+01 0.72223912E+02 1.672430 1.616909 -0.957703 2.424101 0.998061 3.523802 9.940313 0.480769 1.315060 -0.701055 0.021660 -0.025615 -0.010388 0.035117 -0.003738 0.002099 0.013685 -0.004718 -0.034412 -0.019084 0.003479 0.015605 1.676218 1.924916 -0.291758 -0.161977 1.648820 0.154780 1.454918 0.000119 63 H 5.154672 3.357804 4.071982 0.161733 0.989468 0.76539167E+01 0.74294121E+02 1.657113 1.630788 -0.793987 2.521958 0.999222 3.264319 9.078998 0.484276 1.302994 -0.705932 -0.019526 0.007899 0.011179 0.023846 -0.003989 -0.004856 0.002872 0.010218 -0.010268 -0.006343 -0.004071 0.010414 1.657090 1.726941 -0.133095 -0.248760 1.623395 0.144683 1.620933 0.000024 64 H 6.583870 2.736843 4.250131 0.158110 0.829013 0.61222060E+01 0.57314829E+02 1.572269 1.535009 -1.110391 2.374830 0.995073 3.539766 10.309427 0.453317 1.443262 -0.674730 0.020008 -0.005517 0.015145 0.025693 -0.005726 0.006950 -0.001567 0.004323 -0.008346 -0.007875 -0.002956 0.010830 1.589385 1.656768 -0.064730 0.356895 1.397754 -0.093583 1.713632 0.000961 65 H 1.256394 14.390612 3.927766 0.161860 0.921671 0.69401370E+01 0.67356468E+02 1.708442 1.648934 -1.455132 2.203973 0.993236 3.832562 11.540633 0.429561 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0.63836929E+02 1.651075 1.564549 -1.099759 2.350511 0.996862 3.680048 10.570227 0.470546 1.368109 -0.688426 -0.030710 -0.005444 -0.003534 0.031388 -0.000803 0.000458 0.007680 -0.005856 -0.034452 -0.014105 0.002798 0.011308 1.691737 2.299577 0.136835 0.193310 1.395161 0.039520 1.380472 -0.000251 69 H 1.446479 10.215329 1.847944 0.115171 0.920474 0.67047832E+01 0.63581906E+02 1.614585 1.555272 -0.966934 2.423452 0.997730 3.536501 10.038063 0.477417 1.352880 -0.692518 0.022833 -0.025620 -0.005388 0.034739 -0.004965 0.002253 0.011447 -0.000895 -0.038977 -0.018891 0.004983 0.013908 1.624199 1.859974 -0.333923 -0.106998 1.655056 0.110512 1.357569 -0.000671 70 H 2.071627 12.286312 2.649616 0.122813 0.866558 0.61904274E+01 0.57648998E+02 1.564079 1.504904 -0.953575 2.437642 0.997827 3.457687 9.783587 0.479409 1.371919 -0.688851 0.034359 0.009033 0.008149 0.036450 0.001129 0.006024 0.008633 0.007861 -0.033980 -0.016557 0.004018 0.012539 1.583779 2.045040 0.126522 0.152790 1.378444 0.056937 1.327853 -0.000520 71 H 9.763483 9.054889 0.412854 0.161564 0.925286 0.70947023E+01 0.68720262E+02 1.672289 1.636578 -1.238994 2.309536 0.993648 3.621353 10.630603 0.446668 1.415698 -0.679890 0.014491 -0.002854 -0.015983 0.021762 -0.000290 -0.004022 0.002614 0.008129 -0.001127 -0.005616 -0.001201 0.006816 1.683692 1.585609 -0.011465 -0.361563 1.446990 0.098000 2.018476 0.001140 72 H 8.297689 9.323736 0.886504 0.156348 0.856846 0.65134007E+01 0.61556659E+02 1.573730 1.557795 -0.998212 2.425328 0.997181 3.448262 9.893881 0.463868 1.397153 -0.684340 -0.023561 0.002558 -0.003703 0.023987 -0.002083 0.003071 0.001989 0.006466 -0.015732 -0.006999 0.000027 0.006972 1.572209 1.888316 -0.002453 0.164007 1.409078 0.000102 1.419234 0.000013 73 H 6.476121 13.428107 12.905919 0.153358 0.955321 0.71067569E+01 0.67786908E+02 1.620133 1.571096 -0.798097 2.515249 0.999395 3.272171 9.052635 0.493023 1.302462 -0.705262 0.001746 0.004196 -0.022855 0.023302 0.003400 0.000286 -0.003221 -0.006667 0.009677 -0.006627 0.000487 0.006140 1.632415 1.422219 -0.000977 -0.117739 1.423462 -0.107260 2.051565 0.000022 74 H 7.123632 13.666542 0.190874 0.157965 0.965041 0.71097058E+01 0.68220490E+02 1.664095 1.595541 -0.948490 2.444141 0.998420 3.391274 9.591920 0.475387 1.342752 -0.695823 0.018569 0.002723 0.012210 0.022390 0.003232 0.001147 -0.002244 0.007025 0.002790 -0.006130 0.001798 0.004332 1.695485 2.122070 -0.049168 0.364455 1.395501 -0.018015 1.568885 0.005288 75 H 5.892650 11.291645 12.084454 0.109614 0.946591 0.68299699E+01 0.65488099E+02 1.677504 1.592085 -1.246721 2.282617 0.994746 3.788263 11.041166 0.459005 1.391699 -0.683240 0.010327 0.005337 -0.029321 0.031542 0.005510 -0.004537 0.005194 -0.012585 0.006913 -0.012167 0.002847 0.009320 1.709848 1.482073 0.079524 -0.257425 1.443707 -0.222133 2.203765 -0.000508 76 H 5.180084 12.427788 1.812597 0.126809 0.884009 0.63189391E+01 0.59500028E+02 1.615685 1.543556 -1.121209 2.355805 0.996704 3.626800 10.520467 0.460046 1.413943 -0.679639 0.001394 0.022338 0.028333 0.036107 0.008139 -0.003697 0.001921 -0.007585 0.003046 -0.010929 0.002437 0.008492 1.636074 1.359682 0.004400 -0.029645 1.650595 0.356681 1.897944 -0.000315 77 H 8.623986 18.732445 13.433298 0.163153 0.937248 0.69380484E+01 0.65288076E+02 1.559105 1.521322 -0.677982 2.575208 0.999963 3.091949 8.289978 0.520323 1.250939 -0.717798 -0.019152 -0.006260 0.011814 0.023357 0.005320 -0.007405 -0.000743 0.004181 -0.002555 -0.008191 -0.002091 0.010282 1.567994 1.872380 0.131683 -0.219009 1.399040 -0.063107 1.432563 0.001001 78 H 9.279628 19.143373 12.071729 0.163345 0.967129 0.72385468E+01 0.70328970E+02 1.708917 1.642511 -1.272999 2.295466 0.994675 3.602851 10.525253 0.451052 1.397644 -0.683406 -0.000360 0.004387 -0.023594 0.024001 0.000648 0.004311 -0.001287 -0.005519 0.003053 -0.006122 0.002086 0.004036 1.736063 1.526266 -0.068128 0.112264 1.468775 -0.054142 2.213149 0.000388 79 H 0.341544 21.188210 11.887924 0.113488 0.965670 0.70184188E+01 0.67944057E+02 1.716064 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9.721806 1.891144 6.878538 0.166026 0.976162 0.75187899E+01 0.73935383E+02 1.736225 1.686732 -1.309463 2.275928 0.993396 3.683612 10.915796 0.438961 1.418978 -0.679105 0.013593 0.001332 0.017992 0.022589 0.000361 0.004281 -0.000354 0.008593 -0.005091 -0.004103 -0.003104 0.007206 1.758266 1.591509 -0.043386 0.345447 1.492746 0.062709 2.190542 0.001140 83 H 7.859578 21.709733 5.138049 0.111409 0.930417 0.66310953E+01 0.62975036E+02 1.647805 1.560857 -1.088639 2.357760 0.996635 3.682871 10.606479 0.468113 1.377756 -0.686465 -0.031638 0.005031 0.005855 0.032566 -0.000734 -0.001348 0.009971 -0.002310 -0.033071 -0.015551 0.004186 0.011365 1.692757 2.310750 -0.112751 -0.158170 1.379471 0.037988 1.388049 0.000433 84 H 8.542666 19.761728 4.101673 0.115840 1.000089 0.73390081E+01 0.70257654E+02 1.630145 1.569425 -0.785002 2.506115 0.999729 3.336748 9.116242 0.508364 1.258563 -0.714468 -0.024150 -0.024256 -0.008371 0.035237 0.003625 0.000406 0.010396 -0.001772 -0.037158 -0.016946 0.003800 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0.76127720E+01 0.74111625E+02 1.700130 1.633668 -0.956816 2.426652 0.997688 3.519245 9.940321 0.478571 1.314668 -0.701353 -0.012725 0.025847 -0.019660 0.034878 -0.009402 0.005618 -0.001243 -0.019941 -0.003843 -0.014788 -0.000229 0.015018 1.715355 1.553464 -0.168797 0.199368 1.721051 -0.318532 1.871549 -0.000100 105 C 5.877403 2.858814 12.314917 0.691156 20.121764 0.22542512E+03 0.45625030E+04 6.930045 5.410106 0.047758 2.095349 0.999844 21.141236 59.110121 0.621534 0.486901 -1.008760 0.002151 0.018348 0.000908 0.018496 -0.026129 -0.065263 0.019443 0.090964 -0.037805 -0.054131 -0.045805 0.099936 7.765542 5.055279 1.588783 1.645697 10.310713 -0.806972 7.930633 0.002861 106 C 6.024795 1.594566 13.122243 -0.420692 33.334510 0.50739815E+03 0.12428886E+05 8.982028 7.420745 -0.417049 1.856245 0.996332 31.739321 93.879582 0.614392 0.406984 -1.067721 -0.019703 -0.026289 -0.035669 0.048493 0.002486 0.006478 0.030121 0.018587 -0.063201 -0.042279 0.015311 0.026968 10.008992 7.298889 2.435436 0.420190 13.814149 0.083573 8.913938 0.008467 107 C 5.566354 0.322145 12.450649 0.179966 29.453994 0.39328450E+03 0.90148353E+04 8.501683 6.772525 -0.168086 1.970835 0.999177 25.626297 72.680064 0.610983 0.437347 -1.051520 0.014711 0.049331 0.020255 0.055320 0.020179 0.006709 0.020509 -0.053652 -0.028491 -0.028821 -0.017793 0.046614 9.477787 10.342754 2.064587 0.860760 11.883626 3.134105 6.206981 0.044117 108 C 6.481204 21.372900 12.056176 -0.158253 30.963135 0.45692699E+03 0.10895018E+05 8.580396 7.166260 0.239169 2.052459 0.999214 29.683531 86.411380 0.609474 0.421473 -1.059221 -0.008832 -0.035082 -0.013529 0.038624 0.017123 0.007154 -0.002333 0.009351 -0.005606 -0.019107 -0.000472 0.019579 9.146281 10.908518 0.594782 0.631602 10.160218 2.700061 6.370108 0.010435 109 C 6.069521 20.196145 11.435482 -0.153974 31.180790 0.44159249E+03 0.10445234E+05 8.640337 7.061792 0.183005 2.035844 0.999062 29.561530 85.854669 0.611463 0.423486 -1.057420 0.018771 0.028937 0.022246 0.041044 -0.015785 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12.101420 0.674475 18.913599 0.23763398E+03 0.48855586E+04 6.713077 5.596053 -0.037445 2.057698 0.999732 21.792505 61.910335 0.602857 0.494181 -1.002532 -0.016619 -0.004593 0.009418 0.019646 0.001493 -0.011421 0.053339 -0.105224 -0.008322 -0.056511 -0.029679 0.086190 7.236337 7.466923 1.241119 -0.640271 6.645549 -2.757181 7.596540 0.006000 116 C 9.502242 7.150630 10.974556 -0.410461 33.339454 0.50879001E+03 0.12489642E+05 9.044846 7.470068 -0.463160 1.836496 0.996816 32.025912 95.279416 0.606670 0.411284 -1.063374 0.014105 0.038191 0.021430 0.046008 -0.010137 0.001097 0.011212 -0.002655 -0.084357 -0.031123 0.005664 0.025459 10.109533 8.072916 3.109751 -0.510626 12.625752 -0.084698 9.629929 0.024481 117 C 9.933238 8.527438 11.439723 0.177952 29.530478 0.39185731E+03 0.89669647E+04 8.518842 6.752541 -0.050352 2.011328 0.999558 25.507984 72.099527 0.613410 0.436353 -1.052939 -0.017347 -0.047345 -0.011757 0.051775 0.018353 0.007396 0.019965 -0.055254 -0.032781 -0.027873 -0.018625 0.046498 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0.003824 2.045408 0.993670 28.685126 77.539907 0.656322 0.365385 -1.134788 -0.009829 0.031951 0.011363 0.035307 -0.015444 0.026253 0.018657 0.016162 -0.087622 -0.049804 0.013919 0.035885 11.493027 9.766907 -5.370775 -1.334830 16.189026 1.784326 8.523147 0.109011 244 O 5.149589 7.818389 10.140365 -0.577109 30.666783 0.48854798E+03 0.11411108E+05 7.563499 6.720959 0.945552 2.360986 0.998701 26.957847 68.747933 0.756309 0.346726 -1.154537 0.012291 0.017844 0.002248 0.021783 0.040416 -0.007085 0.024050 0.060759 0.148607 -0.080037 0.025156 0.054881 7.901137 7.371736 -0.885148 -2.800888 6.811931 -0.371734 9.519744 0.055330 245 O 9.640486 15.037001 8.421084 -0.572486 31.662815 0.48045501E+03 0.11198185E+05 7.802617 6.702147 0.696437 2.280853 0.997935 27.009848 69.268244 0.749557 0.350596 -1.148986 0.018853 -0.011812 -0.036751 0.042960 -0.031633 0.010413 0.001780 -0.064873 0.096069 -0.062446 0.028252 0.034195 8.338514 6.004357 0.513147 -0.084151 7.614419 3.378727 11.396766 0.113120 246 O 0.674956 14.867165 6.581623 -0.550246 34.876826 0.54720456E+03 0.13174047E+05 8.377815 7.225098 0.449169 2.212027 0.995612 26.962294 70.249623 0.711160 0.357741 -1.143336 -0.021077 -0.000307 0.014396 0.025526 -0.005854 -0.012667 -0.030398 0.036600 -0.019611 -0.043970 0.016011 0.027959 8.919099 10.191869 3.338185 -3.083975 7.995534 -1.407236 8.569893 0.114169 247 O 4.826342 17.085311 5.571687 -0.600332 36.264231 0.56092994E+03 0.13608227E+05 8.634364 7.283588 0.261795 2.120855 0.996765 28.220602 74.162628 0.711868 0.354661 -1.144140 0.006466 0.009256 0.040462 0.042007 -0.006350 0.015662 0.005852 -0.074948 -0.013034 -0.042646 0.001974 0.040671 9.551460 6.071649 0.817370 0.067741 13.668104 3.898636 8.914628 0.132183 248 O 3.754951 18.453036 6.901160 -0.558356 32.148934 0.55171801E+03 0.13289287E+05 7.870447 7.216755 0.582392 2.255093 0.995267 26.951533 69.882301 0.718329 0.353996 -1.148137 0.001496 0.005569 0.002653 0.006348 -0.039444 -0.010393 -0.027390 0.104420 0.095962 -0.088539 0.038979 0.049560 8.140800 9.225065 0.302810 -3.105295 7.034077 0.738947 8.163258 0.061375 249 O 3.742753 17.698451 1.380656 -0.604188 44.571936 0.68925395E+03 0.17651319E+05 10.091737 8.234500 -0.117580 2.003811 0.993509 28.959344 78.863311 0.648308 0.368915 -1.129961 0.009688 0.036025 -0.005443 0.037700 0.017667 -0.018146 0.018381 0.004487 -0.069738 -0.041897 0.012403 0.029495 11.463415 8.078000 4.095100 2.118316 15.989857 3.132676 10.322388 0.116630 250 O 4.897497 18.716519 2.897045 -0.585208 31.242498 0.49216959E+03 0.11524512E+05 7.692414 6.753684 0.939240 2.356233 0.998591 27.122579 69.403424 0.752663 0.347535 -1.153107 -0.015476 0.014861 0.000544 0.021463 -0.030851 -0.005903 0.006965 0.106587 0.181671 -0.092035 0.029499 0.062536 8.137233 6.395401 0.769694 2.748288 6.724766 -0.195267 11.291532 0.050843 251 O 7.466192 4.635672 2.891390 -0.584621 40.581570 0.68480966E+03 0.17465469E+05 9.392419 8.180886 0.071981 2.072231 0.992871 28.441684 76.666049 0.655290 0.366490 -1.134658 -0.036399 -0.012412 0.001872 0.038502 -0.005218 -0.006467 0.019172 -0.004911 -0.111773 -0.043369 0.013135 0.030234 10.177898 11.078321 4.459610 1.652178 10.928652 1.282186 8.526722 0.119459 252 O 5.889601 4.078591 1.505785 -0.530191 29.099136 0.47513736E+03 0.11055685E+05 7.393712 6.701563 0.601856 2.258704 0.997194 26.657801 68.555125 0.742635 0.354458 -1.144578 -0.002040 -0.004153 0.003593 0.005859 -0.045781 0.020656 0.018395 -0.016571 0.149069 -0.077384 0.021658 0.055725 7.716347 5.723335 0.445533 1.622205 6.503592 -1.132953 10.922114 0.112645 253 O 2.632735 15.173180 1.965297 -0.603974 36.749784 0.66028610E+03 0.16712745E+05 8.768831 8.034499 0.111159 2.079202 0.993792 28.706303 77.472725 0.660045 0.366620 -1.132822 -0.019678 -0.013690 -0.010474 0.026160 0.000825 -0.014891 0.030111 0.029780 -0.116161 -0.056241 0.017976 0.038266 9.057216 12.517469 1.611660 -0.274393 7.257265 -0.274232 7.396916 0.078001 254 O 0.698335 15.733871 1.143831 -0.530800 28.100554 0.46261248E+03 0.10687952E+05 7.194901 6.587904 0.812989 2.330217 0.997550 26.546250 67.929292 0.753565 0.351810 -1.147224 0.002953 -0.003746 0.002897 0.005581 -0.015095 0.031264 -0.004178 -0.071369 0.089678 -0.063349 0.019165 0.044185 7.437748 5.908986 -0.712580 1.368226 7.399572 -2.759837 9.004688 0.135454 255 O 8.518270 7.098068 1.906055 -0.603252 44.697891 0.68698077E+03 0.17545914E+05 10.053734 8.181496 0.003903 2.045444 0.993671 28.684302 77.536937 0.656330 0.365386 -1.134789 0.009837 0.031947 0.011366 0.035307 0.015440 -0.026239 0.018648 0.016146 -0.087590 -0.049782 0.013915 0.035867 11.492604 9.766517 5.370503 1.334782 16.188405 1.784280 8.522891 0.109092 256 O 10.097911 8.009681 3.070953 -0.577096 30.666749 0.48854700E+03 0.11411093E+05 7.563563 6.721013 0.945441 2.360959 0.998700 26.957531 68.747415 0.756294 0.346732 -1.154530 -0.012300 0.017845 0.002269 0.021792 -0.040406 0.007069 0.024048 0.060758 0.148653 -0.080032 0.025137 0.054896 7.901205 7.371735 0.885121 2.800927 6.811964 -0.371788 9.519915 0.055023 257 O 5.607014 15.228293 1.351672 -0.572463 31.662608 0.48045069E+03 0.11198209E+05 7.803285 6.702691 0.696109 2.280754 0.997935 27.007294 69.265113 0.749420 0.350656 -1.148922 -0.018802 -0.011872 -0.036739 0.042944 0.031310 -0.010256 0.001720 -0.064656 0.095588 -0.062035 0.028051 0.033984 8.339255 6.004873 -0.513237 0.084137 7.615081 3.379077 11.397810 0.113189 258 O 4.407544 14.675873 13.651036 -0.550165 34.872898 0.54712942E+03 0.13171983E+05 8.377980 7.225239 0.448828 2.211939 0.995613 26.958913 70.243574 0.711049 0.357804 -1.143269 0.021136 -0.000375 0.014378 0.025565 0.005715 0.012586 -0.030030 0.036399 -0.019048 -0.043481 0.015708 0.027773 8.919281 10.192050 -3.338246 3.084063 7.995682 -1.407260 8.570110 0.114694 259 O 0.256158 16.894019 12.641099 -0.600350 36.265018 0.56094571E+03 0.13608717E+05 8.634522 7.283719 0.261783 2.120848 0.996765 28.220830 74.163720 0.711857 0.354664 -1.144137 -0.006466 0.009253 0.040463 0.042008 0.006340 -0.015658 0.005855 -0.074952 -0.013040 -0.042642 0.001969 0.040673 9.551635 6.071763 -0.817402 -0.067747 13.668348 3.898698 8.914796 0.132087 260 O 1.327549 18.261743 13.970573 -0.558368 32.148711 0.55171413E+03 0.13289187E+05 7.870478 7.216785 0.582400 2.255095 0.995267 26.951317 69.882017 0.718319 0.354001 -1.148131 -0.001501 0.005571 0.002660 0.006354 0.039423 0.010389 -0.027379 0.104386 0.095909 -0.088501 0.038958 0.049543 8.140832 9.225096 -0.302815 3.105306 7.034110 0.738945 8.163289 0.061348 261 O 8.825253 4.115257 5.688756 -0.604214 44.570279 0.68922174E+03 0.17650640E+05 10.092592 8.235174 -0.117859 2.003706 0.993514 28.957279 78.863156 0.648167 0.368993 -1.129879 0.009679 -0.036080 0.005461 0.037752 -0.017588 0.017931 0.018117 0.004440 -0.068834 -0.041402 0.012138 0.029264 11.464435 8.078637 -4.095407 -2.118564 15.991247 3.132983 10.323419 0.116223 262 O 9.979997 3.097189 4.172367 -0.585196 31.242079 0.49216349E+03 0.11524452E+05 7.692885 6.754085 0.939027 2.356170 0.998591 27.120640 69.401048 0.752559 0.347580 -1.153058 -0.015469 -0.014946 -0.000530 0.021517 0.030660 0.005823 0.007025 0.106242 0.181313 -0.091737 0.029347 0.062390 8.137754 6.395765 -0.769796 -2.748464 6.725279 -0.195241 11.292218 0.050274 263 O 2.383692 17.178035 4.178023 -0.584581 40.585990 0.68489576E+03 0.17467896E+05 9.392095 8.180580 0.072545 2.072395 0.992869 28.444565 76.669769 0.655413 0.366416 -1.134735 -0.036389 0.012366 -0.001818 0.038476 0.005181 0.006624 0.019422 -0.004844 -0.112595 -0.043770 0.013318 0.030452 10.177549 11.077953 -4.459516 -1.652005 10.928427 1.282109 8.526268 0.119902 264 O 0.807101 17.735117 5.563628 -0.530062 29.099266 0.47513511E+03 0.11055426E+05 7.392808 6.700767 0.602383 2.258855 0.997194 26.660962 68.558698 0.742822 0.354375 -1.144665 -0.001952 0.004036 -0.003551 0.005719 0.046185 -0.020641 0.018409 -0.016601 0.149707 -0.077858 0.021953 0.055905 7.715368 5.722636 -0.445395 -1.622022 6.502745 -1.132742 10.920723 0.113460 265 O 7.715235 6.640527 5.104116 -0.604002 36.747839 0.66024533E+03 0.16711586E+05 8.768981 8.034634 0.110978 2.079154 0.993794 28.704604 77.469835 0.659987 0.366655 -1.132786 -0.019679 0.013704 0.010461 0.026163 -0.000793 0.014885 0.029957 0.029682 -0.115865 -0.056040 0.017863 0.038178 9.057390 12.517798 -1.611667 0.274412 7.257331 -0.274251 7.397039 0.077720 266 O 5.780835 6.079837 5.925582 -0.530823 28.098934 0.46258183E+03 0.10687115E+05 7.194916 6.587935 0.812935 2.330226 0.997550 26.544275 67.924843 0.753517 0.351837 -1.147197 0.002919 0.003752 -0.002913 0.005576 0.015044 -0.031176 -0.004217 -0.071125 0.089607 -0.063166 0.019039 0.044127 7.437759 5.909056 0.712567 -1.368238 7.399529 -2.759811 9.004690 0.134309 267 O 3.435770 14.715639 5.163358 -0.603216 44.699613 0.68701172E+03 0.17546699E+05 10.053345 8.181174 0.004096 2.045510 0.993669 28.685628 77.537577 0.656412 0.365341 -1.134837 0.009822 -0.031907 -0.011376 0.035269 -0.015516 0.026390 0.018786 0.016134 -0.087896 -0.050047 0.014050 0.035997 11.492171 9.766099 -5.370312 -1.334591 16.187999 1.784095 8.522414 0.109328 268 O 5.015411 13.804026 3.998460 -0.577027 30.662187 0.48845455E+03 0.11408264E+05 7.562297 6.719944 0.945967 2.361153 0.998701 26.957135 68.741840 0.756436 0.346688 -1.154581 -0.012307 -0.017782 -0.002292 0.021746 0.040568 -0.007094 0.024050 0.060906 0.148897 -0.080241 0.025272 0.054969 7.899834 7.370548 -0.884856 -2.800404 6.810733 -0.371683 9.518223 0.055466 269 O 0.524514 6.585414 5.717741 -0.572915 31.685676 0.48088437E+03 0.11210532E+05 7.805197 6.704177 0.697303 2.280887 0.997938 27.024746 69.310375 0.749616 0.350495 -1.149086 -0.019002 0.011667 0.036750 0.042986 -0.032346 0.010736 0.001861 -0.065473 0.097092 -0.063386 0.028706 0.034680 8.341384 6.006272 0.513534 -0.083990 7.617006 3.380187 11.400873 0.106158 270 O 9.490044 6.755250 7.557202 -0.550211 34.878262 0.54722114E+03 0.13174530E+05 8.377937 7.225107 0.449416 2.212090 0.995614 26.962920 70.251195 0.711176 0.357731 -1.143346 0.021123 0.000264 -0.014520 0.025634 -0.005698 -0.012464 -0.030352 0.036633 -0.019715 -0.043845 0.015993 0.027852 8.919285 10.192115 3.338253 -3.084261 7.995506 -1.407343 8.570234 0.112209 271 O 5.338658 4.537104 8.567138 -0.600316 36.261921 0.56088510E+03 0.13606985E+05 8.634521 7.283733 0.261564 2.120807 0.996765 28.217878 74.157136 0.711791 0.354703 -1.144096 -0.006501 -0.009270 -0.040463 0.042017 -0.006256 0.015461 0.005824 -0.074612 -0.013285 -0.042321 0.001789 0.040532 9.551622 6.071775 0.817387 0.067738 13.668289 3.898687 8.914803 0.131610 272 O 6.410049 3.169379 7.237665 -0.558390 32.147400 0.55168781E+03 0.13288457E+05 7.870516 7.216828 0.582406 2.255099 0.995268 26.950230 69.880015 0.718281 0.354022 -1.148108 -0.001516 -0.005608 -0.002676 0.006396 -0.039403 -0.010413 -0.027294 0.104222 0.095759 -0.088375 0.038875 0.049500 8.140872 9.225136 0.302837 -3.105307 7.034173 0.738949 8.163307 0.060944 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.313840 The total net atomic charge of the unit cell is 0.000009 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= 10088 The rms potential error without charges in kcal/mol is= 6.65258 The rms potential error with partial charges in kcal/mol is= 0.46718 The RRMSE value at monopole order= 0.07023 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.44786 The RRMSE value at monopole order with cloud penetration is= 0.06732 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.48540 The RRMSE value at dipole order= 0.07296 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.43667 The RRMSE value at dipole order with cloud penetration= 0.06564 ****************************************************** 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.