102 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.796400 0.000000 0.000000 }, { 5.398182 12.373311 0.000000 }, { 5.398178 1.312462 13.314916 }] Mn 10.085994 0.619682 1.473961 1.019468 Mn 10.085980 6.223204 5.183497 1.018530 Mn 11.506766 13.066091 11.840955 1.020119 Mn 11.506780 7.462569 8.131419 1.018814 Mn 11.172968 3.421443 3.328729 1.133910 Mn 10.419792 10.264330 9.986187 1.133409 H 7.721563 3.343220 11.284391 0.117743 H 8.946954 4.856181 10.026132 0.119441 H 18.130365 7.885152 12.084618 0.119779 H 11.612600 5.057911 0.122497 0.112275 H 9.212555 2.573337 5.997038 0.112353 H 13.056062 11.359222 5.114259 0.118789 H 13.119765 4.812129 8.687983 0.117219 H 14.345157 3.299168 9.946242 0.119409 H 18.130364 12.643508 7.887756 0.120250 H 11.612595 1.784976 6.534961 0.113051 H 9.212561 4.269549 0.660420 0.112181 H 7.657873 7.856975 1.543199 0.119138 H 13.871197 10.342553 2.030525 0.117749 H 12.645806 8.829592 3.288784 0.119447 H 3.462395 5.800621 1.230298 0.119851 H 9.980160 8.627862 13.192419 0.112283 H 12.380205 11.112436 7.317878 0.112360 H 8.536698 2.326551 8.200657 0.118795 H 8.472995 8.873644 4.626933 0.117224 H 7.247603 10.386605 3.368674 0.119410 H 3.462396 1.042265 5.427160 0.120307 H 9.980165 11.900797 6.779955 0.113055 H 12.380199 9.416224 12.654496 0.112188 H 13.934887 5.828798 11.771717 0.119132 C 11.533791 2.417335 0.052328 0.621796 C 6.864325 4.709812 12.505369 -0.034083 C 7.665421 4.254475 11.466007 -0.101685 C 8.382301 5.163961 10.698269 -0.102037 C 8.262459 6.523301 10.925554 -0.018979 C 7.434373 6.972765 11.939219 -0.099660 C 17.546281 6.064490 12.741842 -0.095402 C 9.090543 7.492439 10.114010 0.615803 C 9.003111 0.932974 3.934291 0.600090 C 8.519430 0.795497 5.342610 -0.017988 C 8.767744 1.801234 6.263070 -0.106234 C 13.237440 12.028929 5.735001 -0.101184 C 11.533778 4.425552 6.605130 0.622934 C 12.262535 3.445536 7.467005 -0.034546 C 13.063625 3.900874 8.506367 -0.099810 C 13.780507 2.991387 9.274105 -0.102686 C 13.660669 1.632048 9.046820 -0.019111 C 12.832587 1.182584 8.033155 -0.099431 C 12.148095 2.090859 7.230532 -0.097114 C 19.886935 13.036220 9.858364 0.618607 C 9.003105 5.909912 2.723167 0.600615 C 8.519428 6.047389 1.314848 -0.018586 C 8.767749 5.041652 0.394388 -0.104898 C 7.839254 7.187269 0.922457 -0.102334 C 10.058969 11.268438 13.262588 0.621733 C 14.728435 8.975961 0.809547 -0.034050 C 13.927339 9.431298 1.848909 -0.101692 C 13.210459 8.521812 2.616647 -0.102015 C 13.330301 7.162472 2.389362 -0.018969 C 14.158387 6.713008 1.375697 -0.099673 C 4.046479 7.621283 0.573074 -0.095386 C 12.502217 6.193334 3.200906 0.615864 C 12.589649 12.752799 9.380625 0.600042 C 13.073330 12.890276 7.972306 -0.017978 C 12.825016 11.884539 7.051846 -0.106241 C 8.355320 1.656844 7.579915 -0.101182 C 10.058982 9.260221 6.709786 0.622884 C 9.330225 10.240237 5.847911 -0.034521 C 8.529135 9.784899 4.808549 -0.099825 C 7.812253 10.694386 4.040811 -0.102667 C 7.932091 12.053725 4.268096 -0.019107 C 8.760173 12.503189 5.281761 -0.099447 C 9.444665 11.594914 6.084384 -0.097107 C 1.705825 0.649553 3.456552 0.618670 C 12.589655 7.775861 10.591749 0.600563 C 13.073332 7.638384 12.000068 -0.018572 C 12.825011 8.644121 12.920528 -0.104905 C 13.753506 6.498504 12.392459 -0.102319 O 6.006230 2.533849 12.991230 -0.576044 O 11.031324 2.784800 1.149210 -0.578392 O 9.046923 8.709352 10.422783 -0.571923 O 9.780435 6.986881 9.206599 -0.571433 O 9.552754 2.000819 3.564270 -0.596990 O 14.240429 12.343163 3.149910 -0.552122 O 11.404435 5.621500 6.981144 -0.576214 O 11.031315 4.058086 5.508248 -0.578484 O 9.046920 11.819307 9.549591 -0.573704 O 4.382241 1.168468 10.765775 -0.573271 O 9.552751 4.842067 3.093188 -0.597180 O 8.842236 6.873035 3.507548 -0.552221 O 15.586530 11.151924 0.323686 -0.576012 O 10.561436 10.900973 12.165706 -0.578353 O 12.545837 4.976421 2.892133 -0.571988 O 11.812325 6.698892 4.108317 -0.571409 O 12.040006 11.684954 9.750646 -0.596910 O 7.352331 1.342610 10.165006 -0.552143 O 10.188325 8.064273 6.333772 -0.576215 O 10.561445 9.627687 7.806668 -0.578432 O 12.545840 1.866466 3.765325 -0.573792 O 6.414119 12.517305 2.549141 -0.573260 O 12.040009 8.843706 10.221728 -0.597117 O 12.750524 6.812738 9.807368 -0.552248 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 Mn 10.085994 0.619682 1.473961 1.019468 158.717331 0.36882394E+04 0.13849558E+06 23.073447 19.211239 0.185157 1.846433 0.999961 53.969061 157.918475 0.434677 0.375252 -1.167093 -0.006197 -0.041192 -0.032334 0.052732 -0.062853 0.048418 -0.035645 0.000812 -0.035864 -0.060552 -0.039886 0.100438 27.401352 19.353606 3.130458 -2.847402 27.156754 4.022459 35.693696 4.753337 2 Mn 10.085980 6.223204 5.183497 1.018530 158.956041 0.36952063E+04 0.13882716E+06 23.098153 19.231196 0.181678 1.845220 0.999960 54.006508 158.084595 0.434375 0.375323 -1.167000 -0.006788 0.040392 0.032503 0.052288 0.063163 -0.048691 -0.035811 0.001297 -0.033827 -0.061018 -0.039820 0.100838 27.431144 19.372569 -3.134548 2.850771 27.187735 4.030188 35.733126 4.748414 3 Mn 11.506766 13.066091 11.840955 1.020119 158.660885 0.36865915E+04 0.13841717E+06 23.067534 19.206466 0.185512 1.846605 0.999961 53.960200 157.879129 0.434750 0.375233 -1.167117 0.006197 0.041186 0.032320 0.052718 -0.062847 0.048432 -0.035598 0.000813 -0.035905 -0.060570 -0.039848 0.100418 27.394195 19.349186 3.129420 -2.846755 27.149049 4.020855 35.684350 4.753892 4 Mn 11.506780 7.462569 8.131419 1.018814 158.932067 0.36944994E+04 0.13879347E+06 23.095589 19.229101 0.181871 1.845305 0.999960 54.002894 158.068110 0.434409 0.375313 -1.167012 0.006792 -0.040384 -0.032495 0.052278 0.063162 -0.048714 -0.035777 0.001302 -0.033867 -0.061038 -0.039796 0.100834 27.428062 19.370725 -3.134096 2.850481 27.184305 4.029515 35.729157 4.748893 5 Mn 11.172968 3.421443 3.328729 1.133910 160.586184 0.30008533E+04 0.10766533E+06 24.268140 18.348334 -0.021610 1.804901 0.999831 51.751671 150.951794 0.405784 0.420707 -1.127414 -0.021635 -0.000388 -0.000017 0.021639 -0.000441 -0.000235 -0.011706 0.174888 0.097991 -0.104774 0.033660 0.071114 30.774563 20.614290 -0.004675 0.001584 42.636872 -0.377808 29.072529 4.703503 6 Mn 10.419792 10.264330 9.986187 1.133409 160.599192 0.30011235E+04 0.10767915E+06 24.271237 18.350529 -0.022085 1.804736 0.999830 51.754798 150.971577 0.405708 0.420770 -1.127354 0.021623 0.000387 0.000018 0.021626 -0.000441 -0.000240 -0.011720 0.174857 0.097887 -0.104744 0.033628 0.071116 30.778704 20.616854 -0.004805 0.001520 42.643512 -0.378376 29.075747 4.702718 7 H 7.721563 3.343220 11.284391 0.117743 1.156040 0.80444695E+01 0.79044147E+02 1.802012 1.641809 -1.268782 2.274883 0.995221 3.611715 10.098968 0.496083 1.256548 -0.712534 0.003423 -0.036561 -0.011798 0.038570 -0.003053 -0.008419 0.000530 -0.007554 -0.010205 -0.011356 0.003090 0.008267 1.886542 1.455483 0.094159 -0.084472 2.632192 0.312671 1.571951 -0.000067 8 H 8.946954 4.856181 10.026132 0.119441 1.035360 0.73381856E+01 0.70187923E+02 1.662766 1.563061 -0.885887 2.461135 0.999248 3.328562 9.064584 0.512906 1.248517 -0.716511 0.023849 -0.015667 -0.026715 0.039089 -0.005648 -0.010822 0.007828 -0.009664 -0.005195 -0.013800 -0.002746 0.016546 1.704029 1.705718 -0.089521 -0.483196 1.559020 0.204301 1.847349 -0.000088 9 H 18.130365 7.885152 12.084618 0.119779 1.151026 0.87209079E+01 0.86687009E+02 1.757055 1.685531 -1.052442 2.383504 0.997688 3.387212 9.261461 0.504395 1.221639 -0.723787 -0.007951 0.039958 0.006082 0.041193 -0.010016 -0.010344 0.004506 -0.018414 -0.019010 -0.017129 -0.002502 0.019631 1.770503 1.505581 0.048880 -0.059100 2.282250 0.122256 1.523678 -0.000102 10 H 11.612600 5.057911 0.122497 0.112275 1.051734 0.76540770E+01 0.75138059E+02 1.770457 1.664092 -1.227976 2.297008 0.994446 3.737160 10.844808 0.459881 1.356730 -0.691005 -0.019542 0.016007 0.030480 0.039587 -0.003152 -0.013151 0.005496 -0.018599 -0.002545 -0.018632 0.003011 0.015621 1.825628 1.913237 -0.097362 -0.475967 1.573969 0.192803 1.989677 -0.000291 11 H 9.212555 2.573337 5.997038 0.112353 1.098872 0.77646099E+01 0.76182037E+02 1.791835 1.650958 -1.216979 2.296066 0.995436 3.712067 10.624999 0.474231 1.316387 -0.699116 0.015937 0.032132 -0.010067 0.037253 0.004255 -0.000573 0.003304 -0.018166 0.010533 -0.011895 0.002077 0.009818 1.875558 1.836454 0.552645 -0.215110 2.134879 -0.264694 1.655342 -0.000217 12 H 13.056062 11.359222 5.114259 0.118789 1.010592 0.72405856E+01 0.69168209E+02 1.650062 1.563930 -0.855935 2.477629 0.999333 3.338818 9.149460 0.506152 1.266754 -0.712419 -0.008988 -0.028779 -0.025593 0.039547 0.010784 0.000270 0.006642 -0.020435 0.006167 -0.016216 -0.000309 0.016524 1.675872 1.416990 0.175145 0.007106 1.784478 0.413973 1.826149 -0.000081 13 H 13.119765 4.812129 8.687983 0.117219 1.159199 0.80700686E+01 0.79356423E+02 1.805004 1.644186 -1.272560 2.272729 0.994998 3.616177 10.114373 0.495844 1.256192 -0.712605 0.003691 0.036447 0.011698 0.038456 0.002861 0.008417 0.000672 -0.007576 -0.010201 -0.011314 0.003110 0.008204 1.889851 1.457468 -0.094422 0.084648 2.637862 0.313626 1.574224 -0.000067 14 H 14.345157 3.299168 9.946242 0.119409 1.035296 0.73378607E+01 0.70181337E+02 1.662389 1.562788 -0.885264 2.461438 0.999239 3.328523 9.063113 0.513088 1.248136 -0.716594 0.023901 0.015918 0.026966 0.039393 0.005457 0.010720 0.007824 -0.009876 -0.005918 -0.013826 -0.002565 0.016392 1.703588 1.705297 0.089446 0.482939 1.558663 0.204137 1.846805 -0.000087 15 H 18.130364 12.643508 7.887756 0.120250 1.148698 0.86993532E+01 0.86428680E+02 1.755578 1.684194 -1.054960 2.383058 0.997657 3.383909 9.253362 0.504205 1.222724 -0.723547 -0.008014 -0.039722 -0.006176 0.040990 0.009902 0.010258 0.004372 -0.018524 -0.019125 -0.017081 -0.002407 0.019488 1.769004 1.504467 -0.048856 0.059017 2.280027 0.122002 1.522519 -0.000098 16 H 11.612595 1.784976 6.534961 0.113051 1.047469 0.76206889E+01 0.74781698E+02 1.771392 1.664972 -1.241005 2.293017 0.994272 3.735443 10.862937 0.457566 1.364115 -0.689577 -0.019205 -0.015919 -0.030302 0.039249 0.002957 0.013094 0.005570 -0.018263 -0.003333 -0.018497 0.003007 0.015490 1.826611 1.914191 0.097364 0.476195 1.574918 0.192838 1.990722 -0.000287 17 H 9.212561 4.269549 0.660420 0.112181 1.104327 0.78131950E+01 0.76824559E+02 1.802255 1.659469 -1.237152 2.287248 0.995310 3.726295 10.698252 0.471296 1.321724 -0.697989 0.016039 -0.032241 0.010066 0.037390 -0.004227 0.000355 0.003287 -0.018108 0.011462 -0.011976 0.002225 0.009751 1.887120 1.847633 -0.558549 0.217427 2.149333 -0.267494 1.664393 -0.000214 18 H 7.657873 7.856975 1.543199 0.119138 1.009397 0.72259258E+01 0.68939588E+02 1.642804 1.557663 -0.837292 2.484295 0.999465 3.333059 9.104668 0.509855 1.259171 -0.714045 -0.009073 0.028918 0.025707 0.039742 -0.010723 -0.000316 0.006612 -0.020333 0.006389 -0.016158 -0.000273 0.016431 1.668265 1.411489 -0.173777 -0.006932 1.775897 0.410615 1.817408 -0.000086 19 H 13.871197 10.342553 2.030525 0.117749 1.156001 0.80441733E+01 0.79040727E+02 1.801995 1.641798 -1.268687 2.274929 0.995222 3.611662 10.098878 0.496075 1.256578 -0.712528 -0.003422 0.036560 0.011792 0.038567 -0.003049 -0.008420 0.000530 -0.007558 -0.010206 -0.011358 0.003093 0.008265 1.886521 1.455473 0.094156 -0.084473 2.632150 0.312663 1.571940 -0.000068 20 H 12.645806 8.829592 3.288784 0.119447 1.035363 0.73381807E+01 0.70187628E+02 1.662743 1.563040 -0.885856 2.461147 0.999248 3.328540 9.064408 0.512922 1.248484 -0.716519 -0.023850 0.015668 0.026714 0.039089 -0.005647 -0.010821 0.007827 -0.009664 -0.005189 -0.013799 -0.002746 0.016545 1.704006 1.705695 -0.089519 -0.483189 1.558995 0.204297 1.847327 -0.000088 21 H 3.462395 5.800621 1.230298 0.119851 1.150865 0.87191979E+01 0.86663896E+02 1.756702 1.685212 -1.052360 2.383537 0.997688 3.386906 9.259646 0.504522 1.221417 -0.723835 0.007947 -0.039954 -0.006086 0.041189 -0.010019 -0.010346 0.004499 -0.018416 -0.019014 -0.017133 -0.002498 0.019631 1.770141 1.505307 0.048861 -0.059077 2.281719 0.122215 1.523398 -0.000102 22 H 9.980160 8.627862 13.192419 0.112283 1.051704 0.76538117E+01 0.75134997E+02 1.770444 1.664080 -1.228014 2.296999 0.994446 3.737119 10.844747 0.459875 1.356756 -0.691000 0.019540 -0.016003 -0.030488 0.039590 -0.003152 -0.013154 0.005494 -0.018596 -0.002547 -0.018633 0.003013 0.015620 1.825614 1.913222 -0.097363 -0.475959 1.573960 0.192805 1.989660 -0.000292 23 H 12.380205 11.112436 7.317878 0.112360 1.098812 0.77641361E+01 0.76176701E+02 1.791824 1.650951 -1.216938 2.296096 0.995437 3.711992 10.624953 0.474210 1.316456 -0.699103 -0.015934 -0.032132 0.010075 0.037254 0.004253 -0.000575 0.003302 -0.018160 0.010534 -0.011892 0.002079 0.009812 1.875545 1.836441 0.552636 -0.215107 2.134860 -0.264689 1.655334 -0.000223 24 H 8.536698 2.326551 8.200657 0.118795 1.010539 0.72401175E+01 0.69162703E+02 1.650017 1.563891 -0.855889 2.477659 0.999333 3.338716 9.149148 0.506152 1.266772 -0.712416 0.008990 0.028776 0.025598 0.039549 0.010783 0.000270 0.006642 -0.020434 0.006171 -0.016216 -0.000308 0.016523 1.675826 1.416955 0.175138 0.007106 1.784428 0.413956 1.826094 -0.000082 25 H 8.472995 8.873644 4.626933 0.117224 1.159159 0.80697393E+01 0.79352286E+02 1.804955 1.644148 -1.272496 2.272760 0.994999 3.616094 10.114046 0.495852 1.256186 -0.712606 -0.003691 -0.036447 -0.011692 0.038454 0.002859 0.008416 0.000672 -0.007578 -0.010201 -0.011314 0.003111 0.008203 1.889795 1.457434 -0.094415 0.084646 2.637764 0.313610 1.574186 -0.000065 26 H 7.247603 10.386605 3.368674 0.119410 1.035307 0.73379061E+01 0.70181520E+02 1.662362 1.562762 -0.885249 2.461440 0.999240 3.328503 9.062891 0.513110 1.248087 -0.716604 -0.023902 -0.015919 -0.026965 0.039393 0.005456 0.010719 0.007824 -0.009875 -0.005913 -0.013825 -0.002566 0.016391 1.703561 1.705271 0.089446 0.482932 1.558633 0.204134 1.846779 -0.000089 27 H 3.462396 1.042265 5.427160 0.120307 1.148558 0.86978481E+01 0.86408232E+02 1.755260 1.683906 -1.054892 2.383085 0.997658 3.383634 9.251701 0.504322 1.222517 -0.723593 0.008010 0.039718 0.006180 0.040986 0.009905 0.010260 0.004365 -0.018525 -0.019127 -0.017085 -0.002403 0.019488 1.768678 1.504219 -0.048839 0.058995 2.279550 0.121966 1.522265 -0.000096 28 H 9.980165 11.900797 6.779955 0.113055 1.047439 0.76204361E+01 0.74778801E+02 1.771381 1.664962 -1.241053 2.293003 0.994272 3.735410 10.862907 0.457559 1.364144 -0.689572 0.019203 0.015916 0.030309 0.039252 0.002958 0.013097 0.005568 -0.018260 -0.003335 -0.018498 0.003009 0.015489 1.826598 1.914177 0.097366 0.476187 1.574911 0.192841 1.990707 -0.000288 29 H 12.380199 9.416224 12.654496 0.112188 1.104286 0.78128904E+01 0.76821384E+02 1.802273 1.659486 -1.237130 2.287269 0.995311 3.726259 10.698395 0.471269 1.321803 -0.697974 -0.016037 0.032241 -0.010073 0.037392 -0.004225 0.000358 0.003285 -0.018100 0.011462 -0.011972 0.002227 0.009745 1.887139 1.847652 -0.558556 0.217430 2.149354 -0.267496 1.664412 -0.000215 30 H 13.934887 5.828798 11.771717 0.119132 1.009359 0.72255949E+01 0.68935756E+02 1.642782 1.557642 -0.837272 2.484312 0.999465 3.332988 9.104479 0.509850 1.259195 -0.714040 0.009075 -0.028916 -0.025712 0.039744 -0.010723 -0.000316 0.006613 -0.020332 0.006392 -0.016158 -0.000272 0.016431 1.668242 1.411470 -0.173774 -0.006933 1.775874 0.410609 1.817380 -0.000083 31 C 11.533791 2.417335 0.052328 0.621796 24.819761 0.23709509E+03 0.48431777E+04 7.827694 5.454727 0.105836 2.101215 0.999566 21.739101 60.389973 0.637153 0.470603 -1.020839 -0.028065 -0.053039 0.042797 0.073704 -0.055007 0.075221 0.008796 0.103781 -0.068010 -0.094258 -0.024815 0.119073 9.655083 6.393543 2.536534 -3.022258 12.156193 -0.638764 10.415514 0.021306 32 C 6.864325 4.709812 12.505369 -0.034083 36.340763 0.42490713E+03 0.98414184E+04 9.419863 6.790789 0.204815 2.074824 0.999352 26.828473 74.283871 0.649777 0.406984 -1.080224 0.028117 0.031442 -0.025427 0.049251 0.007959 0.003021 0.005473 0.000197 0.030418 -0.013179 -0.000432 0.013610 11.470756 9.057615 2.949187 -5.084783 14.365629 -2.086074 10.989025 -0.001368 33 C 7.665421 4.254475 11.466007 -0.101685 34.619877 0.42535256E+03 0.99769349E+04 9.325515 6.965566 -0.063223 1.957475 0.999403 29.227445 84.795867 0.610468 0.427755 -1.053753 -0.001184 0.028210 -0.006218 0.028911 -0.009949 0.012769 0.015881 -0.007879 -0.019009 -0.026858 0.009088 0.017771 10.800279 9.152232 2.674710 -4.720521 12.929023 -0.752648 10.319583 0.002500 34 C 8.382301 5.163961 10.698269 -0.102037 33.086787 0.41718682E+03 0.97152498E+04 8.970998 6.837516 0.052453 1.991617 0.999651 28.947192 83.041632 0.625872 0.420240 -1.060921 -0.014980 -0.001738 0.018847 0.024138 -0.011459 -0.005374 0.017736 0.017869 0.015236 -0.024411 0.000934 0.023477 10.285008 8.686624 2.985957 -4.065648 13.358060 -1.361810 8.810340 0.001388 35 C 8.262459 6.523301 10.925554 -0.018979 36.637600 0.42399091E+03 0.98082841E+04 9.491665 6.782078 0.111896 2.042915 0.999327 26.791038 73.972115 0.650833 0.406818 -1.081063 -0.023623 -0.029897 0.024545 0.045325 -0.006606 0.010534 0.004751 0.006589 0.018200 -0.015212 0.001119 0.014094 11.732287 10.641458 3.848909 -5.908646 13.637049 -2.322152 10.918354 0.006326 36 C 7.434373 6.972765 11.939219 -0.099660 31.934320 0.41614846E+03 0.97048895E+04 8.814646 6.864583 -0.015459 1.973593 0.999550 29.038716 83.923156 0.618518 0.424631 -1.056003 -0.000868 -0.023288 0.003764 0.023606 -0.017433 0.017606 0.005448 -0.012051 -0.034574 -0.029915 0.004549 0.025366 10.063730 9.338526 2.468870 -4.800862 10.792072 -1.351113 10.060593 0.001492 37 C 17.546281 6.064490 12.741842 -0.095402 33.855283 0.44232285E+03 0.10493146E+05 9.248371 7.136649 -0.130720 1.937261 0.999219 29.457081 86.382046 0.597942 0.431798 -1.049655 0.025019 -0.001834 -0.015605 0.029544 -0.013855 0.003988 0.014644 0.016245 0.025043 -0.026495 0.009498 0.016997 10.656731 9.160898 2.662316 -4.199774 13.278628 -1.372464 9.530667 0.002319 38 C 9.090543 7.492439 10.114010 0.615803 23.605064 0.24450168E+03 0.50270271E+04 7.585434 5.546286 0.015523 2.067797 0.999504 21.911934 60.830548 0.631427 0.471796 -1.021412 0.032541 0.044877 -0.041686 0.069358 -0.035845 0.081953 -0.004464 0.076429 0.054668 -0.076716 -0.034556 0.111272 9.141730 7.982891 2.355880 -3.973790 10.742669 -0.851913 8.699630 0.016163 39 C 9.003111 0.932974 3.934291 0.600090 24.732083 0.24817248E+03 0.51226265E+04 7.808788 5.570928 -0.031313 2.046332 0.999522 22.172653 61.718199 0.632753 0.468957 -1.022738 0.015877 0.010600 -0.057497 0.060583 -0.049691 0.052924 -0.012306 0.075784 -0.219745 -0.090410 -0.023722 0.114131 9.494332 6.728292 2.245918 -3.457077 8.909919 -0.039425 12.844784 0.018640 40 C 8.519430 0.795497 5.342610 -0.017988 36.089442 0.41943930E+03 0.96802104E+04 9.395959 6.749072 0.131608 2.052613 0.999338 26.650850 73.582162 0.651689 0.407240 -1.080407 -0.016353 -0.003378 0.042234 0.045415 -0.003728 0.005810 -0.001437 -0.001858 -0.016022 -0.008633 0.000307 0.008326 11.524949 8.699950 3.447085 -4.772686 9.551983 -0.743202 16.322915 -0.000513 41 C 8.767744 1.801234 6.263070 -0.106234 33.480755 0.43340070E+03 0.10224507E+05 9.163687 7.052127 -0.064282 1.956523 0.999466 29.435557 85.949263 0.603353 0.430310 -1.051048 -0.012112 -0.017994 0.009009 0.023487 0.001653 0.005569 -0.010751 -0.006386 -0.065960 -0.025941 0.008798 0.017142 10.497398 8.140927 3.094430 -3.320666 9.262241 -0.033310 14.089026 0.002060 42 C 13.237440 12.028929 5.735001 -0.101184 33.180318 0.41790246E+03 0.97359742E+04 8.994752 6.840436 0.080366 2.001307 0.999706 28.916130 82.966714 0.626149 0.419879 -1.061162 -0.000609 0.014830 0.018352 0.023603 -0.000629 0.010429 0.019482 -0.015196 -0.020737 -0.023749 -0.000745 0.024494 10.406908 8.568418 3.508426 -4.087482 9.224147 -1.086608 13.428160 0.002371 43 C 11.533778 4.425552 6.605130 0.622934 24.805024 0.23693761E+03 0.48390974E+04 7.824329 5.452809 0.103253 2.100585 0.999621 21.730197 60.357425 0.637291 0.470585 -1.020862 -0.027835 0.053372 -0.042338 0.073592 0.055137 -0.075831 0.008794 0.102989 -0.067644 -0.094658 -0.024648 0.119306 9.650524 6.390342 -2.535766 3.020072 12.151049 -0.638643 10.410183 0.021309 44 C 12.262535 3.445536 7.467005 -0.034546 36.360821 0.42518897E+03 0.98496005E+04 9.422842 6.792778 0.208574 2.075896 0.999333 26.839139 74.320177 0.649719 0.406953 -1.080242 0.028284 -0.031822 0.025699 0.049730 -0.007265 -0.003588 0.005834 -0.000378 0.028035 -0.012063 -0.001458 0.013521 11.474410 9.059541 -2.949781 5.086013 14.371461 -2.086093 10.992229 -0.001369 45 C 13.063625 3.900874 8.506367 -0.099810 34.565642 0.42450087E+03 0.99521892E+04 9.316853 6.959106 -0.057088 1.959556 0.999380 29.199244 84.699856 0.610670 0.427818 -1.053690 -0.000956 -0.028679 0.006962 0.029528 0.009411 -0.012931 0.016195 -0.010052 -0.022387 -0.027268 0.008397 0.018871 10.789788 9.141375 -2.670338 4.713678 12.920320 -0.749491 10.307670 0.002501 46 C 13.780507 2.991387 9.274105 -0.102686 33.105973 0.41750991E+03 0.97243630E+04 8.973197 6.839312 0.052116 1.991304 0.999677 28.958802 83.073568 0.625925 0.420135 -1.061019 -0.013689 -0.000143 -0.018078 0.022676 0.011283 0.004824 0.018154 0.017585 0.013750 -0.024629 0.001439 0.023190 10.287511 8.688367 -2.987533 4.066225 13.362532 -1.363010 8.811635 0.001387 47 C 13.660669 1.632048 9.046820 -0.019111 36.622090 0.42376704E+03 0.98016881E+04 9.489001 6.780038 0.113654 2.043627 0.999330 26.783587 73.943171 0.650975 0.406788 -1.081096 -0.024198 0.029287 -0.025002 0.045479 0.005484 -0.010524 0.004269 0.006385 0.020831 -0.014197 -0.000266 0.014463 11.729414 10.638862 -3.848553 5.907230 13.633707 -2.322558 10.915674 0.006328 48 C 12.832587 1.182584 8.033155 -0.099431 31.936561 0.41616507E+03 0.97058114E+04 8.817524 6.866430 -0.015807 1.973738 0.999542 29.034998 83.927081 0.618176 0.424842 -1.055824 -0.001153 0.024053 -0.003654 0.024356 0.016641 -0.017102 0.004773 -0.012495 -0.034369 -0.028851 0.004161 0.024690 10.067684 9.342881 -2.471368 4.803734 10.795179 -1.353598 10.064990 0.001490 49 C 12.148095 2.090859 7.230532 -0.097114 33.913056 0.44332138E+03 0.10523115E+05 9.258216 7.143553 -0.127292 1.937885 0.999181 29.490323 86.514747 0.597777 0.431659 -1.049704 0.025072 0.002491 0.015656 0.029664 0.014172 -0.004153 0.014132 0.016477 0.025317 -0.026529 0.009908 0.016621 10.668753 9.170909 -2.666509 4.205048 13.293948 -1.375358 9.541403 0.002322 50 C 19.886935 13.036220 9.858364 0.618607 23.590552 0.24430937E+03 0.50224992E+04 7.585020 5.545831 0.018159 2.068425 0.999504 21.903640 60.820432 0.631105 0.472090 -1.021169 0.033611 -0.045469 0.041981 0.070424 0.036560 -0.082062 -0.003592 0.074755 0.053085 -0.077738 -0.033125 0.110863 9.141492 7.982611 -2.355994 3.973622 10.742487 -0.852119 8.699379 0.016152 51 C 9.003105 5.909912 2.723167 0.600615 24.720183 0.24802488E+03 0.51189048E+04 7.807355 5.569928 -0.037127 2.044632 0.999534 22.164650 61.695249 0.632687 0.469067 -1.022661 0.015342 -0.010939 0.057781 0.060776 0.049398 -0.053503 -0.012615 0.075451 -0.216141 -0.089730 -0.023979 0.113709 9.492723 6.727105 -2.245356 3.456344 8.908514 -0.038880 12.842550 0.018653 52 C 8.519428 6.047389 1.314848 -0.018586 36.104992 0.41962995E+03 0.96857456E+04 9.398770 6.750611 0.133659 2.053055 0.999328 26.657368 73.605338 0.651611 0.407241 -1.080402 -0.016353 0.003653 -0.042147 0.045356 0.003811 -0.005871 -0.001915 -0.000770 -0.014213 -0.008149 -0.000381 0.008529 11.529009 8.703248 -3.449091 4.774858 9.556070 -0.744081 16.327709 -0.000523 53 C 8.767749 5.041652 0.394388 -0.104898 33.418207 0.43231093E+03 0.10192064E+05 9.148181 7.038614 -0.057262 1.958998 0.999463 29.408262 85.832506 0.604548 0.429744 -1.051427 -0.012328 0.018303 -0.009251 0.023928 -0.001358 -0.005998 -0.010303 -0.005983 -0.061750 -0.024652 0.008469 0.016183 10.480085 8.130129 -3.096148 3.315012 9.255836 -0.040130 14.054291 0.002050 54 C 7.839254 7.187269 0.922457 -0.102334 33.237425 0.41871557E+03 0.97601145E+04 9.010195 6.851720 0.076246 1.999800 0.999679 28.939254 83.067832 0.624970 0.420447 -1.060753 0.000229 -0.015400 -0.017983 0.023677 0.000886 -0.010719 0.018967 -0.015014 -0.021945 -0.023861 -0.000108 0.023969 10.426489 8.588357 -3.517802 4.102533 9.238112 -1.099517 13.452997 0.002358 55 C 10.058969 11.268438 13.262588 0.621733 24.820715 0.23710574E+03 0.48434425E+04 7.827829 5.454811 0.105972 2.101249 0.999566 21.739605 60.391373 0.637155 0.470596 -1.020844 0.028009 0.053040 -0.042791 0.073680 -0.054999 0.075234 0.008802 0.103758 -0.067991 -0.094264 -0.024805 0.119069 9.655247 6.393618 2.536546 -3.022302 12.156411 -0.638724 10.415711 0.021315 56 C 14.728435 8.975961 0.809547 -0.034050 36.339329 0.42488772E+03 0.98408840E+04 9.419753 6.790738 0.204805 2.074838 0.999352 26.827686 74.282048 0.649763 0.406997 -1.080212 -0.028138 -0.031429 0.025390 0.049236 0.007956 0.003038 0.005482 0.000211 0.030439 -0.013179 -0.000450 0.013629 11.470582 9.057471 2.949079 -5.084689 14.365386 -2.085974 10.988889 -0.001371 57 C 13.927339 9.431298 1.848909 -0.101692 34.620035 0.42535683E+03 0.99770738E+04 9.325613 6.965657 -0.063176 1.957494 0.999403 29.227418 84.796333 0.610456 0.427762 -1.053747 0.001164 -0.028202 0.006198 0.028898 -0.009930 0.012765 0.015874 -0.007891 -0.018984 -0.026839 0.009075 0.017765 10.800375 9.152332 2.674705 -4.720605 12.929041 -0.752658 10.319752 0.002503 58 C 13.210459 8.521812 2.616647 -0.102015 33.086196 0.41717973E+03 0.97150259E+04 8.970822 6.837416 0.052495 1.991629 0.999651 28.946987 83.040309 0.625883 0.420235 -1.060926 0.014969 0.001735 -0.018866 0.024145 -0.011462 -0.005373 0.017745 0.017864 0.015278 -0.024419 0.000935 0.023484 10.284768 8.686443 2.985833 -4.065576 13.357641 -1.361760 8.810220 0.001385 59 C 13.330301 7.162472 2.389362 -0.018969 36.636629 0.42398384E+03 0.98080278E+04 9.491281 6.781878 0.111984 2.042939 0.999327 26.790948 73.970239 0.650866 0.406801 -1.081080 0.023605 0.029905 -0.024570 0.045334 -0.006594 0.010518 0.004747 0.006554 0.018207 -0.015190 0.001117 0.014073 11.731724 10.640923 3.848686 -5.908296 13.636378 -2.322031 10.917871 0.006324 60 C 14.158387 6.713008 1.375697 -0.099673 31.935198 0.41616641E+03 0.97053626E+04 8.814677 6.864674 -0.015439 1.973581 0.999550 29.039231 83.923453 0.618525 0.424624 -1.056013 0.000834 0.023298 -0.003790 0.023619 -0.017442 0.017600 0.005442 -0.012075 -0.034579 -0.029914 0.004538 0.025376 10.063730 9.338624 2.468895 -4.800917 10.791827 -1.351165 10.060739 0.001491 61 C 4.046479 7.621283 0.573074 -0.095386 33.854826 0.44231794E+03 0.10493019E+05 9.248355 7.136675 -0.130888 1.937218 0.999219 29.456817 86.381709 0.597932 0.431806 -1.049649 -0.025054 0.001838 0.015574 0.029558 -0.013847 0.003988 0.014626 0.016253 0.025043 -0.026480 0.009501 0.016979 10.656666 9.160860 2.662203 -4.199733 13.278472 -1.372335 9.530667 0.002318 62 C 12.502217 6.193334 3.200906 0.615864 23.604095 0.24449149E+03 0.50267405E+04 7.585114 5.546095 0.015504 2.067795 0.999503 21.911253 60.827218 0.631453 0.471783 -1.021424 -0.032542 -0.044907 0.041659 0.069362 -0.035871 0.081965 -0.004449 0.076430 0.054687 -0.076752 -0.034536 0.111288 9.141290 7.982483 2.355690 -3.973561 10.742126 -0.851807 8.699260 0.016161 63 C 12.589649 12.752799 9.380625 0.600042 24.733136 0.24818377E+03 0.51229395E+04 7.809097 5.571114 -0.031252 2.046345 0.999522 22.173405 61.721629 0.632730 0.468967 -1.022728 -0.015856 -0.010572 0.057479 0.060556 -0.049682 0.052919 -0.012295 0.075806 -0.219768 -0.090413 -0.023717 0.114131 9.494732 6.728588 2.246036 -3.457258 8.910310 -0.039434 12.845299 0.018647 64 C 13.073330 12.890276 7.972306 -0.017978 36.088714 0.41942646E+03 0.96798738E+04 9.396002 6.749084 0.131609 2.052627 0.999338 26.650262 73.581222 0.651669 0.407254 -1.080394 0.016373 0.003363 -0.042216 0.045405 -0.003735 0.005820 -0.001431 -0.001841 -0.016086 -0.008654 0.000313 0.008341 11.525020 8.699982 3.447061 -4.772745 9.551986 -0.743160 16.323092 -0.000526 65 C 12.825016 11.884539 7.051846 -0.106241 33.480765 0.43340058E+03 0.10224534E+05 9.163833 7.052228 -0.064329 1.956519 0.999466 29.435321 85.949548 0.603334 0.430323 -1.051037 0.012134 0.017979 -0.008994 0.023481 0.001644 0.005561 -0.010755 -0.006352 -0.065939 -0.025934 0.008808 0.017125 10.497576 8.141035 3.094440 -3.320745 9.262340 -0.033270 14.089353 0.002057 66 C 8.355320 1.656844 7.579915 -0.101182 33.179522 0.41789116E+03 0.97356388E+04 8.994616 6.840349 0.080396 2.001327 0.999706 28.915577 82.964643 0.626153 0.419879 -1.061162 0.000638 -0.014841 -0.018340 0.023601 -0.000635 0.010426 0.019478 -0.015184 -0.020699 -0.023741 -0.000742 0.024484 10.406747 8.568312 3.508381 -4.087431 9.224004 -1.086628 13.427925 0.002369 67 C 10.058982 9.260221 6.709786 0.622884 24.805528 0.23694398E+03 0.48392490E+04 7.824357 5.452835 0.103398 2.100627 0.999621 21.730441 60.357786 0.637299 0.470577 -1.020869 0.027784 -0.053377 0.042329 0.073572 0.055125 -0.075841 0.008796 0.102969 -0.067626 -0.094655 -0.024644 0.119299 9.650536 6.390329 -2.535737 3.020062 12.151070 -0.638600 10.410209 0.021315 68 C 9.330225 10.240237 5.847911 -0.034521 36.359468 0.42517150E+03 0.98491147E+04 9.422715 6.792724 0.208556 2.075905 0.999333 26.838430 74.318406 0.649708 0.406963 -1.080233 -0.028305 0.031810 -0.025667 0.049718 -0.007262 -0.003608 0.005843 -0.000361 0.028048 -0.012061 -0.001478 0.013539 11.474195 9.059360 -2.949654 5.085879 14.371192 -2.085968 10.992031 -0.001370 69 C 8.529135 9.784899 4.808549 -0.099825 34.565471 0.42450133E+03 0.99521998E+04 9.316829 6.959127 -0.057030 1.959578 0.999381 29.199133 84.699452 0.610667 0.427821 -1.053689 0.000936 0.028672 -0.006943 0.029515 0.009398 -0.012931 0.016188 -0.010060 -0.022368 -0.027255 0.008390 0.018865 10.789716 9.141345 -2.670255 4.713686 12.920103 -0.749461 10.307699 0.002504 70 C 7.812253 10.694386 4.040811 -0.102667 33.105061 0.41749884E+03 0.97240106E+04 8.972912 6.839148 0.052168 1.991318 0.999677 28.958497 83.071445 0.625945 0.420126 -1.061028 0.013678 0.000147 0.018098 0.022686 0.011288 0.004820 0.018162 0.017583 0.013788 -0.024640 0.001443 0.023197 10.287120 8.688069 -2.987317 4.066095 13.361882 -1.362898 8.811409 0.001384 71 C 7.932091 12.053725 4.268096 -0.019107 36.620744 0.42375694E+03 0.98013306E+04 9.488503 6.779786 0.113750 2.043654 0.999330 26.783405 73.940588 0.651016 0.406768 -1.081117 0.024179 -0.029294 0.025027 0.045488 0.005471 -0.010512 0.004263 0.006351 0.020831 -0.014175 -0.000270 0.014446 11.728665 10.638158 -3.848206 5.906773 13.632803 -2.322337 10.915035 0.006325 72 C 8.760173 12.503189 5.281761 -0.099447 31.937112 0.41617798E+03 0.97061346E+04 8.817479 6.866467 -0.015787 1.973729 0.999542 29.035361 83.926723 0.618187 0.424834 -1.055835 0.001120 -0.024062 0.003680 0.024368 0.016649 -0.017096 0.004768 -0.012517 -0.034372 -0.028850 0.004150 0.024700 10.067583 9.342865 -2.471348 4.803714 10.794868 -1.353610 10.065017 0.001493 73 C 9.444665 11.594914 6.084384 -0.097107 33.912683 0.44331827E+03 0.10523039E+05 9.258209 7.143592 -0.127475 1.937836 0.999180 29.490120 86.514596 0.597767 0.431667 -1.049698 -0.025106 -0.002494 -0.015627 0.029677 0.014165 -0.004153 0.014117 0.016487 0.025313 -0.026516 0.009913 0.016603 10.668688 9.170859 -2.666397 4.204990 13.293815 -1.375222 9.541389 0.002321 74 C 1.705825 0.649553 3.456552 0.618670 23.589197 0.24429535E+03 0.50221022E+04 7.584546 5.545551 0.018181 2.068438 0.999504 21.902726 60.815776 0.631147 0.472069 -1.021187 -0.033613 0.045503 -0.041950 0.070428 0.036584 -0.082070 -0.003578 0.074759 0.053101 -0.077771 -0.033106 0.110877 9.140838 7.982017 -2.355699 3.973290 10.741676 -0.851947 8.698821 0.016150 75 C 12.589655 7.775861 10.591749 0.600563 24.720989 0.24803347E+03 0.51191441E+04 7.807593 5.570068 -0.037039 2.044656 0.999535 22.165248 61.697983 0.632670 0.469075 -1.022653 -0.015324 0.010912 -0.057766 0.060753 0.049387 -0.053494 -0.012604 0.075471 -0.216143 -0.089724 -0.023977 0.113701 9.493032 6.727326 -2.245441 3.456474 8.908822 -0.038864 12.842949 0.018659 76 C 13.073332 7.638384 12.000068 -0.018572 36.104328 0.41961828E+03 0.96854430E+04 9.398825 6.750635 0.133652 2.053066 0.999328 26.656807 73.604504 0.651591 0.407255 -1.080389 0.016373 -0.003638 0.042129 0.045345 0.003820 -0.005882 -0.001910 -0.000748 -0.014279 -0.008169 -0.000378 0.008547 11.529089 8.703279 -3.449070 4.774902 9.556093 -0.744020 16.327893 -0.000530 77 C 12.825011 8.644121 12.920528 -0.104905 33.418340 0.43231202E+03 0.10192132E+05 9.148356 7.038727 -0.057314 1.958993 0.999463 29.408114 85.833231 0.604528 0.429756 -1.051415 0.012350 -0.018289 0.009237 0.023923 -0.001349 -0.005989 -0.010305 -0.005949 -0.061735 -0.024645 0.008478 0.016167 10.480307 8.130280 -3.096190 3.315113 9.255980 -0.040108 14.054661 0.002051 78 C 13.753506 6.498504 12.392459 -0.102319 33.236212 0.41869822E+03 0.97596006E+04 9.009974 6.851575 0.076282 1.999824 0.999679 28.938499 83.064972 0.624977 0.420447 -1.060755 -0.000200 0.015410 0.017971 0.023674 0.000892 -0.010717 0.018962 -0.015001 -0.021915 -0.023854 -0.000104 0.023958 10.426215 8.588141 -3.517709 4.102399 9.237897 -1.099480 13.452608 0.002364 79 O 6.006230 2.533849 12.991230 -0.576044 46.008715 0.58064451E+03 0.14236362E+05 10.214069 7.442758 0.078819 2.077934 0.995216 27.909449 74.204317 0.698279 0.357757 -1.139436 0.018470 0.042775 -0.004334 0.046794 -0.001727 0.048634 0.010352 -0.001178 -0.083331 -0.061247 0.015097 0.046149 12.693450 6.714151 2.979081 -0.136550 20.337799 4.472973 11.028401 0.065050 80 O 11.031324 2.784800 1.149210 -0.578392 45.901171 0.65022398E+03 0.16376814E+05 10.192525 7.907472 -0.008999 2.041452 0.994324 28.391691 76.157759 0.674367 0.360615 -1.138772 0.022921 0.018846 -0.035293 0.046110 -0.046622 0.008626 0.013080 0.097875 0.025613 -0.074693 0.011184 0.063508 12.138956 7.774278 -0.481739 -3.766112 10.409817 1.703950 18.232775 0.064417 81 O 9.046923 8.709352 10.422783 -0.571923 33.803343 0.49443070E+03 0.11634796E+05 8.233541 6.822781 0.443779 2.197781 0.996868 27.340308 71.008277 0.737232 0.353060 -1.144219 -0.024465 -0.028547 -0.007673 0.038371 -0.023001 0.062991 0.015720 -0.050406 -0.039633 -0.085405 0.036416 0.048990 9.359974 6.453718 2.467235 -0.759038 15.116549 0.193146 6.509657 0.048143 82 O 9.780435 6.986881 9.206599 -0.571433 37.077354 0.54414430E+03 0.13139224E+05 8.826779 7.229338 0.146065 2.096358 0.996527 27.795987 73.570265 0.704265 0.360176 -1.136430 -0.029787 0.013301 0.026437 0.041990 -0.047261 0.013218 0.010991 0.076603 0.092832 -0.078539 0.029887 0.048652 10.105369 10.331675 -0.307529 -5.863166 7.147245 1.040046 12.837187 0.054928 83 O 9.552754 2.000819 3.564270 -0.596990 43.657229 0.60014382E+03 0.14867236E+05 9.920577 7.632134 0.006636 2.040242 0.995214 28.698340 77.217822 0.679303 0.363972 -1.132192 -0.048483 -0.009760 0.029748 0.057713 -0.019311 0.019525 -0.040237 0.000945 -0.171151 -0.074297 0.011181 0.063116 11.893386 9.896388 5.220814 -3.175080 15.490714 -3.468112 10.293056 0.059120 84 O 14.240429 12.343163 3.149910 -0.552122 32.526247 0.46369060E+03 0.10722851E+05 7.995459 6.564024 0.543144 2.232585 0.997622 26.885960 68.909449 0.760118 0.348452 -1.149576 -0.003807 -0.002135 0.036674 0.036933 -0.027222 0.017055 0.057053 -0.004428 -0.057892 -0.074089 0.015734 0.058355 8.969132 6.071966 1.029514 -0.988929 10.119138 4.015385 10.716294 0.033835 85 O 11.404435 5.621500 6.981144 -0.576214 45.990262 0.58040666E+03 0.14228781E+05 10.210334 7.440530 0.073620 2.076399 0.995149 27.905106 74.183259 0.698496 0.357690 -1.139513 0.018243 -0.041466 0.004495 0.045524 0.002264 -0.048272 0.010881 -0.000747 -0.082586 -0.060920 0.015009 0.045912 12.688159 6.711942 -2.978099 0.136218 20.328791 4.470610 11.023743 0.064892 86 O 11.031315 4.058086 5.508248 -0.578484 45.906390 0.65033227E+03 0.16380355E+05 10.193203 7.908370 -0.006533 2.042393 0.994438 28.393765 76.167221 0.674292 0.360637 -1.138745 0.022997 -0.019048 0.035091 0.046077 0.046814 -0.008399 0.012708 0.098259 0.025444 -0.074778 0.010981 0.063797 12.139391 7.773973 0.479636 3.766745 10.410068 1.703249 18.234134 0.064459 87 O 9.046920 11.819307 9.549591 -0.573704 33.867773 0.49556424E+03 0.11668466E+05 8.244417 6.830936 0.441253 2.196707 0.996947 27.366426 71.103750 0.736717 0.353095 -1.144159 -0.024867 0.026974 0.007465 0.037439 0.023551 -0.063372 0.015844 -0.049119 -0.038775 -0.085648 0.035857 0.049790 9.373239 6.462621 -2.472479 0.760935 15.138825 0.192539 6.518271 0.048258 88 O 4.382241 1.168468 10.765775 -0.573271 37.105767 0.54467078E+03 0.13154686E+05 8.829591 7.231322 0.142274 2.095045 0.996537 27.813209 73.615680 0.704413 0.360025 -1.136586 -0.028932 -0.012347 -0.024676 0.039980 0.046958 -0.014542 0.009931 0.076300 0.088731 -0.077466 0.027514 0.049953 10.108877 10.335055 0.307809 5.865630 7.149748 1.040843 12.841829 0.055026 89 O 9.552751 4.842067 3.093188 -0.597180 43.662871 0.60023782E+03 0.14870146E+05 9.921247 7.632645 0.007955 2.040678 0.995238 28.700355 77.224733 0.679291 0.363964 -1.132199 -0.048158 0.009890 -0.029678 0.057426 0.019292 -0.019646 -0.040383 -0.000299 -0.171794 -0.074525 0.011129 0.063396 11.894507 9.897199 -5.221336 3.175795 15.491824 -3.467893 10.294497 0.059103 90 O 8.842236 6.873035 3.507548 -0.552221 32.516448 0.46350132E+03 0.10717263E+05 7.993693 6.562339 0.546071 2.233612 0.997563 26.881833 68.892526 0.760284 0.348416 -1.149618 -0.003460 0.002886 -0.036478 0.036756 0.027159 -0.017153 0.056598 -0.003513 -0.056515 -0.073695 0.016083 0.057612 8.967365 6.070429 -1.029116 0.988200 10.117707 4.015349 10.713960 0.033846 91 O 15.586530 11.151924 0.323686 -0.576012 46.008766 0.58064290E+03 0.14236297E+05 10.214013 7.442707 0.079020 2.077998 0.995216 27.909378 74.203799 0.698287 0.357754 -1.139441 -0.018509 -0.042776 0.004341 0.046811 -0.001717 0.048639 0.010366 -0.001221 -0.083315 -0.061256 0.015112 0.046144 12.693370 6.714103 2.979045 -0.136548 20.337701 4.472919 11.028306 0.065050 92 O 10.561436 10.900973 12.165706 -0.578353 45.898931 0.65018532E+03 0.16375620E+05 10.192309 7.907321 -0.008959 2.041481 0.994324 28.390767 76.155117 0.674361 0.360622 -1.138764 -0.022971 -0.018882 0.035215 0.046090 -0.046634 0.008618 0.013093 0.097883 0.025645 -0.074711 0.011198 0.063513 12.138665 7.774117 -0.481785 -3.766002 10.409562 1.703940 18.232317 0.064428 93 O 12.545837 4.976421 2.892133 -0.571988 33.803274 0.49443325E+03 0.11634827E+05 8.233319 6.822636 0.443619 2.197697 0.996868 27.341442 71.010254 0.737269 0.353043 -1.144237 0.024512 0.028613 0.007633 0.038442 -0.023021 0.062987 0.015714 -0.050352 -0.039606 -0.085393 0.036383 0.049010 9.359670 6.453544 2.467118 -0.758999 15.115955 0.193172 6.509511 0.048169 94 O 11.812325 6.698892 4.108317 -0.571409 37.074624 0.54409806E+03 0.13137808E+05 8.826298 7.228998 0.145963 2.096341 0.996526 27.795062 73.566621 0.704288 0.360172 -1.136434 0.029762 -0.013269 -0.026414 0.041947 -0.047274 0.013234 0.010999 0.076626 0.092869 -0.078566 0.029893 0.048672 10.104766 10.330996 -0.307533 -5.862712 7.146865 1.039992 12.836438 0.054899 95 O 12.040006 11.684954 9.750646 -0.596910 43.656136 0.60012115E+03 0.14866578E+05 9.920590 7.632115 0.006692 2.040283 0.995214 28.697310 77.215545 0.679285 0.363984 -1.132180 0.048431 0.009709 -0.029761 0.057667 -0.019287 0.019514 -0.040246 0.000933 -0.171239 -0.074326 0.011220 0.063106 11.893425 9.896426 5.220891 -3.175069 15.490909 -3.468179 10.292940 0.059115 96 O 7.352331 1.342610 10.165006 -0.552143 32.530710 0.46376619E+03 0.10725070E+05 7.996287 6.564638 0.543127 2.232549 0.997622 26.887615 68.915915 0.760066 0.348461 -1.149565 0.003829 0.002127 -0.036708 0.036969 -0.027205 0.017043 0.057061 -0.004429 -0.057908 -0.074085 0.015725 0.058360 8.970115 6.072608 1.029660 -0.989120 10.120252 4.015869 10.717484 0.033879 97 O 10.188325 8.064273 6.333772 -0.576215 45.990881 0.58041646E+03 0.14229066E+05 10.210353 7.440547 0.073784 2.076442 0.995150 27.905405 74.183910 0.698503 0.357685 -1.139518 -0.018269 0.041473 -0.004488 0.045541 0.002250 -0.048275 0.010888 -0.000777 -0.082573 -0.060925 0.015015 0.045909 12.688160 6.711940 -2.978086 0.136220 20.328809 4.470570 11.023731 0.064896 98 O 10.561445 9.627687 7.806668 -0.578432 45.902513 0.65026771E+03 0.16378331E+05 10.192712 7.908036 -0.006468 2.042440 0.994437 28.392305 76.162496 0.674299 0.360642 -1.138741 -0.023038 0.019070 -0.035010 0.046045 0.046822 -0.008390 0.012719 0.098267 0.025476 -0.074793 0.010994 0.063799 12.138739 7.773611 0.479657 3.766494 10.409529 1.703191 18.233077 0.064439 99 O 12.545840 1.866466 3.765325 -0.573792 33.867473 0.49556357E+03 0.11668396E+05 8.244137 6.830758 0.441082 2.196619 0.996947 27.367570 71.105559 0.736758 0.353077 -1.144179 0.024914 -0.027041 -0.007422 0.037510 0.023570 -0.063367 0.015840 -0.049064 -0.038751 -0.085634 0.035826 0.049808 9.372852 6.462399 -2.472312 0.760894 15.138069 0.192582 6.518089 0.048279 100 O 6.414119 12.517305 2.549141 -0.573260 37.102384 0.54461394E+03 0.13152951E+05 8.828990 7.230905 0.142124 2.095018 0.996535 27.812102 73.611387 0.704440 0.360021 -1.136591 0.028893 0.012322 0.024652 0.039929 0.046975 -0.014555 0.009936 0.076334 0.088770 -0.077499 0.027521 0.049977 10.108115 10.334197 0.307839 5.865040 7.149289 1.040804 12.840858 0.054961 101 O 12.040009 8.843706 10.221728 -0.597117 43.661624 0.60021291E+03 0.14869425E+05 9.921260 7.632629 0.007999 2.040719 0.995237 28.699207 77.222219 0.679271 0.363977 -1.132185 0.048103 -0.009846 0.029680 0.057374 0.019268 -0.019633 -0.040391 -0.000311 -0.171860 -0.074546 0.011164 0.063382 11.894546 9.897226 -5.221404 3.175766 15.492015 -3.467913 10.294397 0.059071 102 O 12.750524 6.812738 9.807368 -0.552248 32.520374 0.46356742E+03 0.10719207E+05 7.994436 6.562887 0.546082 2.233592 0.997564 26.883157 68.897944 0.760236 0.348424 -1.149608 0.003475 -0.002872 0.036502 0.036780 0.027145 -0.017138 0.056607 -0.003516 -0.056508 -0.073689 0.016069 0.057619 8.968252 6.070998 -1.029251 0.988355 10.118737 4.015801 10.715021 0.033851 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 30.000179 The total net atomic charge of the unit cell is -0.000001 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= 97777 The rms potential error without charges in kcal/mol is= 3.28201 The rms potential error with partial charges in kcal/mol is= 0.57035 The RRMSE value at monopole order= 0.17378 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.56561 The RRMSE value at monopole order with cloud penetration is= 0.17234 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.50521 The RRMSE value at dipole order= 0.15393 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.49803 The RRMSE value at dipole order with cloud penetration= 0.15174 ****************************************************** 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.