128 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.955400 0.000000 0.000000 }, { -6.477786 12.342028 0.000000 }, { 0.000000 -1.703270 14.591424 }] Eu 3.815206 2.613048 14.121434 1.273468 Eu -2.662521 7.174075 7.765702 1.274324 Eu 2.662408 8.025710 0.469990 1.273468 Eu 9.140135 3.464683 6.825722 1.274323 H -0.110146 2.812903 6.310791 0.134723 H 0.603675 6.210666 4.249023 0.137181 H 2.594944 2.845179 3.348732 0.122806 H -0.071263 0.487026 5.639585 0.118957 H -5.893491 10.708481 6.318087 0.114060 H 4.362083 -0.667595 5.697951 0.159868 H 4.910077 1.319376 12.592399 0.377745 H 5.285782 1.495518 13.409519 0.554487 H 6.367518 8.677490 0.984921 0.133010 H 7.081382 5.279727 3.046689 0.137630 H -3.882797 8.645214 3.946980 0.122317 H 6.406367 11.003367 1.656127 0.119208 H 0.584282 0.781912 0.977625 0.117897 H 4.362083 -0.184040 1.597761 0.159386 H -1.567670 8.467747 9.294737 0.380165 H -1.191961 8.291605 8.477617 0.550648 H 6.587760 7.825855 8.280633 0.134723 H 5.873939 4.428092 10.342401 0.137181 H 3.882670 7.793579 11.242692 0.122805 H 6.548877 10.151732 8.951839 0.118956 H 12.371105 -0.069723 8.273337 0.114060 H 8.593317 -1.035675 8.893473 0.159868 H 1.567537 9.319382 1.999025 0.377746 H 1.191832 9.143240 1.181905 0.554487 H 0.110096 1.961268 13.606503 0.133010 H -0.603768 5.359031 11.544735 0.137630 H 10.360411 1.993544 10.644444 0.122317 H 0.071247 -0.364609 12.935297 0.119208 H 5.893332 9.856846 13.613799 0.117896 H 8.593317 -1.519230 12.993663 0.159387 H 8.045284 2.171011 5.296687 0.380165 H 7.669575 2.347153 6.113807 0.550648 C 1.747671 1.207654 5.260208 -0.033474 C 1.349930 2.614667 4.921687 0.106677 C 0.367906 3.271642 5.658554 -0.162619 C 0.101015 4.640601 5.413418 -0.000788 C 0.755259 5.305177 4.393478 -0.098408 C 1.645301 4.602244 3.585113 -0.011436 C 1.962717 3.285629 3.868187 -0.142132 C -0.881010 5.390602 6.262639 0.593263 C 2.351366 5.290576 2.425095 0.609448 C 0.833026 0.273211 5.652718 -0.118534 C -5.248316 11.333939 6.077328 -0.111994 C -3.945001 11.005893 6.138612 0.017791 C 3.459090 -0.445779 5.700869 -0.243220 C 3.043214 0.798069 5.258749 0.280070 C -3.534306 9.692152 6.735401 0.571567 C -4.730090 10.282739 2.035504 -0.033229 C 7.827589 8.875726 2.374025 0.103304 C 6.845575 8.218751 1.637158 -0.161518 C 6.578703 6.849792 1.882294 0.004105 C 7.232954 6.185216 2.902234 -0.102060 C 8.122985 6.888149 3.710599 -0.012981 C -4.515017 8.204764 3.427525 -0.136755 C 5.596689 6.099791 1.033073 0.592442 C 8.829058 6.199817 4.870617 0.610111 C -5.644747 11.217182 1.642994 -0.118845 C 1.229465 0.156454 1.218384 -0.116411 C 2.532776 0.484500 1.157100 0.016359 C -3.018693 11.936172 1.594843 -0.242464 C -3.434553 10.692324 2.036963 0.281683 C 2.943454 1.798241 0.560311 0.571855 C 4.729943 9.431104 9.331216 -0.033474 C 5.127684 8.024091 9.669737 0.106677 C 6.109708 7.367116 8.932870 -0.162619 C 6.376599 5.998157 9.178006 -0.000789 C 5.722355 5.333581 10.197946 -0.098407 C 4.832313 6.036514 11.006311 -0.011438 C 4.514897 7.353129 10.723237 -0.142131 C 7.358624 5.248156 8.328785 0.593264 C 4.126248 5.348182 12.166329 0.609450 C 5.644588 10.365547 8.938706 -0.118535 C 11.725930 -0.695181 8.514096 -0.111993 C 10.422615 -0.367135 8.452812 0.017792 C 3.018524 11.084537 8.890555 -0.243221 C 3.434400 9.840689 9.332675 0.280072 C 10.011920 0.946606 7.856023 0.571569 C 11.207704 0.356019 12.555920 -0.033229 C -1.349975 1.763032 12.217399 0.103303 C -0.367961 2.420007 12.954266 -0.161519 C -0.101089 3.788966 12.709130 0.004103 C -0.755340 4.453542 11.689190 -0.102060 C -1.645371 3.750609 10.880825 -0.012981 C -1.962769 2.433994 11.163899 -0.136756 C 0.880925 4.538967 13.558351 0.592445 C -2.351444 4.438941 9.720807 0.610105 C 12.122361 -0.578424 12.948430 -0.118845 C 5.248149 10.482304 13.373040 -0.116410 C 3.944838 10.154258 13.434324 0.016359 C 9.496307 -1.297414 12.996581 -0.242464 C 9.912167 -0.053566 12.554461 0.281684 C 3.534160 8.840517 14.031113 0.571861 O -0.658186 6.601725 6.481511 -0.477950 O 3.149424 4.598016 1.781613 -0.507152 O -4.376402 8.936110 7.206704 -0.550497 O -2.308723 9.390409 6.761666 -0.554324 O -1.866912 4.783429 6.748534 -0.590037 O 2.028769 6.481129 2.185795 -0.554237 O 5.713310 1.603730 12.968858 -0.906630 O 5.819531 4.888668 0.814201 -0.478326 O -3.328295 6.892377 5.514099 -0.507863 O 2.101348 2.554283 0.089008 -0.549886 O 4.169033 2.099984 0.534046 -0.554233 O 4.610780 6.706964 0.547178 -0.589964 O 8.506477 5.009264 5.109917 -0.554253 O -0.764433 8.183393 8.918278 -0.905338 O 7.135800 4.037033 8.109913 -0.477953 O 3.328190 6.040742 12.809811 -0.507155 O 10.854016 1.702648 7.384720 -0.550501 O 8.786337 1.248349 7.829758 -0.554326 O 8.344526 5.855329 7.842890 -0.590037 O 4.448845 4.157629 12.405629 -0.554236 O 0.764304 9.035028 1.622566 -0.906629 O 0.658083 5.750090 13.777223 -0.478328 O 9.805909 3.746381 9.077325 -0.507856 O 4.376266 8.084475 14.502416 -0.549889 O 2.308581 8.538774 14.057378 -0.554238 O 1.866834 3.931794 14.044246 -0.589966 O -2.028863 5.629494 9.481507 -0.554249 O 7.242047 2.455365 5.673146 -0.905338 F 3.992839 1.598119 4.769937 -0.109013 F -2.484917 9.892274 2.525775 -0.109978 F 2.484775 9.040639 9.821487 -0.109014 F 8.962531 0.746484 12.065649 -0.109978 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 3.815206 2.613048 14.121434 1.273468 225.017789 0.61267978E+04 0.25193047E+06 25.672704 22.263047 0.598375 1.856860 0.999692 96.256699 261.961805 0.491012 0.303366 -1.276050 -0.032510 0.056673 0.050763 0.082739 -0.003912 0.045927 0.053960 0.101100 0.200983 -0.104165 -0.001022 0.105186 29.854058 27.492149 5.896155 -4.805183 35.036772 -4.832614 27.033252 0.014505 2 Eu -2.662521 7.174075 7.765702 1.274324 225.069365 0.61287580E+04 0.25203863E+06 25.680874 22.270355 0.591581 1.855170 0.999695 96.247309 261.975695 0.490793 0.303468 -1.275905 -0.033085 -0.056594 -0.051520 0.083377 0.002358 -0.044019 0.053523 0.101910 0.199881 -0.103501 -0.000206 0.103707 29.863108 27.497877 -5.896509 4.807428 35.050755 -4.835065 27.040691 0.014492 3 Eu 2.662408 8.025710 0.469990 1.273468 225.018236 0.61268114E+04 0.25193117E+06 25.672736 22.263069 0.598388 1.856863 0.999692 96.256805 261.962178 0.491012 0.303366 -1.276050 0.032509 -0.056677 -0.050763 0.082740 -0.003911 0.045927 0.053963 0.101102 0.200987 -0.104168 -0.001021 0.105189 29.854100 27.492180 5.896171 -4.805194 35.036829 -4.832626 27.033291 0.014511 4 Eu 9.140135 3.464683 6.825722 1.274323 225.069739 0.61287725E+04 0.25203938E+06 25.680903 22.270384 0.591587 1.855171 0.999695 96.247389 261.976030 0.490793 0.303468 -1.275905 0.033077 0.056604 0.051508 0.083374 0.002358 -0.044021 0.053524 0.101915 0.199890 -0.103505 -0.000206 0.103711 29.863136 27.497919 -5.896516 4.807420 35.050790 -4.835055 27.040700 0.014498 5 H -0.110146 2.812903 6.310791 0.134723 1.087719 0.78442757E+01 0.76904585E+02 1.761209 1.646999 -1.355385 2.250690 0.993825 3.569718 10.103468 0.481772 1.296776 -0.704078 -0.019683 -0.017458 0.028102 0.038496 -0.002240 -0.005640 -0.002429 -0.007412 0.016372 -0.009538 0.001520 0.008019 1.814877 1.739416 0.149952 -0.478659 1.810397 -0.310035 1.894817 -0.000009 6 H 0.603675 6.210666 4.249023 0.137181 1.041682 0.75926862E+01 0.72858512E+02 1.635569 1.564287 -1.113628 2.368827 0.997451 3.252040 8.719080 0.528144 1.208562 -0.726181 -0.007138 0.041185 -0.006901 0.042365 -0.006847 0.002945 -0.005304 -0.018452 -0.033413 -0.012532 -0.005736 0.018268 1.653018 1.423426 -0.147641 -0.121976 2.049755 -0.138523 1.485873 0.000512 7 H 2.594944 2.845179 3.348732 0.122806 1.046018 0.78138872E+01 0.77277493E+02 1.775070 1.689186 -1.400461 2.222411 0.992917 3.814779 11.192942 0.452274 1.369364 -0.687859 0.027051 -0.014760 -0.023056 0.038486 -0.003531 -0.008991 0.006703 0.000209 -0.006950 -0.010639 -0.002256 0.012894 1.810627 1.725729 -0.256012 -0.362691 1.813291 0.120072 1.892861 0.000565 8 H -0.071263 0.487026 5.639585 0.118957 1.149382 0.85930533E+01 0.85171503E+02 1.756516 1.673512 -1.041956 2.389878 0.997158 3.416829 9.354210 0.505612 1.222198 -0.723108 -0.037907 0.007060 -0.000510 0.038562 0.003357 0.004199 -0.005954 0.008328 -0.045555 -0.017769 0.004664 0.013106 1.772055 2.218149 -0.236813 -0.125943 1.638097 -0.036456 1.459920 -0.000068 9 H -5.893491 10.708481 6.318087 0.114060 1.184791 0.88011053E+01 0.87818173E+02 1.795809 1.694432 -1.118006 2.347453 0.996784 3.482877 9.588745 0.501784 1.223327 -0.722437 -0.027382 -0.027286 0.006793 0.039248 0.006923 0.002880 -0.002249 0.009335 -0.041462 -0.014732 -0.000605 0.015338 1.835027 1.901109 0.359507 -0.294753 1.983706 -0.259260 1.620265 0.000375 10 H 4.362083 -0.667595 5.697951 0.159868 1.081286 0.78685128E+01 0.76324418E+02 1.704505 1.615437 -1.044395 2.417957 0.998109 3.176148 8.614100 0.507711 1.243709 -0.719649 0.036555 -0.010869 0.000718 0.038144 -0.000577 -0.002534 0.000004 0.023182 -0.027871 -0.009541 -0.006959 0.016499 1.732664 2.221830 -0.183993 0.042422 1.585713 -0.060515 1.390449 0.000359 11 H 4.910077 1.319376 12.592399 0.377745 0.623367 0.38915508E+01 0.31837552E+02 1.201856 1.149348 -1.020230 2.531869 0.999885 2.248188 5.705502 0.588135 1.272952 -0.711392 -0.016353 -0.010004 -0.012660 0.022973 0.009491 0.004105 0.001488 0.026689 -0.008406 -0.014977 -0.003686 0.018663 1.212682 1.289629 0.118839 0.227438 1.032171 0.122854 1.316245 -0.000172 12 H 5.285782 1.495518 13.409519 0.554487 0.170941 0.74272677E+00 0.41785164E+01 0.580261 0.558792 -1.499421 2.464888 0.999958 1.508735 3.613631 0.690576 1.576529 -0.648167 0.010615 -0.000520 0.004272 0.011454 0.003529 0.003943 0.000362 0.009584 0.006678 -0.007161 -0.000464 0.007624 0.588773 0.571758 0.020080 -0.003920 0.507680 0.024974 0.686880 -0.000067 13 H 6.367518 8.677490 0.984921 0.133010 1.090459 0.78688986E+01 0.77214073E+02 1.765071 1.650304 -1.353156 2.251213 0.993847 3.576122 10.129323 0.480926 1.297912 -0.703855 -0.019183 0.017925 -0.028525 0.038768 0.001947 0.005963 -0.002224 -0.007574 0.016675 -0.009669 0.001414 0.008255 1.819006 1.743381 -0.150504 0.480510 1.814296 -0.311143 1.899342 -0.000009 14 H 7.081382 5.279727 3.046689 0.137630 1.037576 0.75560777E+01 0.72422040E+02 1.631728 1.560907 -1.117441 2.368063 0.997449 3.245392 8.697076 0.528497 1.209175 -0.726065 -0.007547 -0.041438 0.007244 0.042737 0.006396 -0.002415 -0.005158 -0.018233 -0.032921 -0.012167 -0.005568 0.017735 1.649052 1.420502 0.147015 0.121551 2.043945 -0.137867 1.482708 0.000510 15 H -3.882797 8.645214 3.946980 0.122317 1.053330 0.78781672E+01 0.78049508E+02 1.780448 1.693738 -1.409858 2.217211 0.992779 3.825869 11.224280 0.452754 1.365521 -0.688549 0.027387 0.014559 0.022982 0.038603 0.003507 0.009345 0.006719 -0.000161 -0.007578 -0.011081 -0.002041 0.013122 1.816255 1.731246 0.257867 0.365178 1.818588 0.121414 1.898930 0.000570 16 H 6.406367 11.003367 1.656127 0.119208 1.147382 0.85728216E+01 0.84914891E+02 1.753887 1.671050 -1.041931 2.389781 0.997248 3.413942 9.341057 0.506243 1.221481 -0.723265 -0.038126 -0.006852 0.000664 0.038743 -0.003242 -0.004124 -0.006175 0.007889 -0.045021 -0.017697 0.004945 0.012752 1.769391 2.214693 0.236288 0.125554 1.635624 -0.036291 1.457857 -0.000069 17 H 0.584282 0.781912 0.977625 0.117897 1.170210 0.86691914E+01 0.86182889E+02 1.781775 1.682276 -1.100108 2.356735 0.996909 3.460235 9.511324 0.503288 1.224185 -0.722252 -0.026927 0.026131 -0.006833 0.038139 -0.007203 -0.002478 -0.001912 0.009098 -0.040368 -0.014174 -0.001128 0.015302 1.820247 1.885297 -0.354392 0.290708 1.966931 -0.255650 1.608513 0.000368 18 H 4.362083 -0.184040 1.597761 0.159386 1.081058 0.78648941E+01 0.76261612E+02 1.702310 1.613515 -1.039376 2.419784 0.998170 3.175830 8.604694 0.508872 1.241322 -0.720174 0.036888 0.011004 -0.000995 0.038508 0.000366 0.002983 0.000258 0.023159 -0.027818 -0.009634 -0.006933 0.016567 1.730348 2.218410 0.183640 -0.042352 1.583710 -0.060379 1.388922 0.000358 19 H -1.567670 8.467747 9.294737 0.380165 0.621205 0.38744711E+01 0.31677819E+02 1.201565 1.148818 -1.052733 2.518355 0.999782 2.242416 5.697770 0.586465 1.277383 -0.710441 -0.015740 0.009008 0.012879 0.022243 -0.009586 -0.003768 0.001599 0.025801 -0.009551 -0.014490 -0.003943 0.018434 1.212456 1.289129 -0.118990 -0.228222 1.031517 0.123175 1.316722 -0.000171 20 H -1.191961 8.291605 8.477617 0.550648 0.173752 0.75791022E+00 0.42829088E+01 0.584926 0.563093 -1.490992 2.464665 0.999952 1.522182 3.646551 0.690894 1.568822 -0.649364 0.010460 0.000376 -0.004441 0.011370 -0.003648 -0.003882 0.000400 0.009496 0.006848 -0.007220 -0.000377 0.007597 0.593576 0.576377 -0.020333 0.004194 0.511403 0.025261 0.692948 -0.000068 21 H 6.587760 7.825855 8.280633 0.134723 1.087721 0.78442992E+01 0.76904874E+02 1.761212 1.647001 -1.355387 2.250689 0.993825 3.569723 10.103486 0.481772 1.296776 -0.704078 0.019683 0.017458 -0.028102 0.038496 -0.002240 -0.005640 -0.002429 -0.007413 0.016372 -0.009539 0.001520 0.008019 1.814879 1.739419 0.149953 -0.478661 1.810400 -0.310036 1.894820 -0.000009 22 H 5.873939 4.428092 10.342401 0.137181 1.041679 0.75926527E+01 0.72858107E+02 1.635565 1.564284 -1.113620 2.368831 0.997451 3.252033 8.719055 0.528145 1.208562 -0.726181 0.007138 -0.041185 0.006901 0.042365 -0.006847 0.002945 -0.005304 -0.018452 -0.033413 -0.012532 -0.005736 0.018268 1.653014 1.423422 -0.147641 -0.121975 2.049750 -0.138523 1.485869 0.000511 23 H 3.882670 7.793579 11.242692 0.122805 1.046018 0.78138912E+01 0.77277532E+02 1.775070 1.689185 -1.400459 2.222412 0.992917 3.814779 11.192937 0.452274 1.369363 -0.687859 -0.027051 0.014760 0.023056 0.038486 -0.003531 -0.008991 0.006703 0.000209 -0.006950 -0.010639 -0.002256 0.012894 1.810627 1.725729 -0.256012 -0.362691 1.813291 0.120072 1.892860 0.000566 24 H 6.548877 10.151732 8.951839 0.118956 1.149384 0.85930695E+01 0.85171702E+02 1.756518 1.673514 -1.041957 2.389877 0.997158 3.416832 9.354220 0.505612 1.222198 -0.723108 0.037907 -0.007060 0.000510 0.038562 0.003357 0.004199 -0.005954 0.008328 -0.045554 -0.017769 0.004664 0.013106 1.772057 2.218151 -0.236813 -0.125943 1.638099 -0.036456 1.459921 -0.000068 25 H 12.371105 -0.069723 8.273337 0.114060 1.184792 0.88011109E+01 0.87818244E+02 1.795809 1.694433 -1.118006 2.347452 0.996784 3.482878 9.588749 0.501784 1.223327 -0.722437 0.027382 0.027286 -0.006793 0.039248 0.006923 0.002880 -0.002249 0.009335 -0.041462 -0.014732 -0.000605 0.015338 1.835027 1.901110 0.359507 -0.294753 1.983707 -0.259260 1.620265 0.000376 26 H 8.593317 -1.035675 8.893473 0.159868 1.081291 0.78685538E+01 0.76324915E+02 1.704510 1.615441 -1.044403 2.417952 0.998109 3.176155 8.614125 0.507710 1.243709 -0.719649 -0.036555 0.010869 -0.000718 0.038144 -0.000577 -0.002534 0.000005 0.023182 -0.027871 -0.009540 -0.006959 0.016500 1.732669 2.221837 -0.183993 0.042423 1.585717 -0.060515 1.390452 0.000359 27 H 1.567537 9.319382 1.999025 0.377746 0.623365 0.38915356E+01 0.31837394E+02 1.201853 1.149345 -1.020228 2.531870 0.999885 2.248185 5.705489 0.588137 1.272950 -0.711392 0.016353 0.010004 0.012660 0.022973 0.009491 0.004105 0.001488 0.026689 -0.008406 -0.014977 -0.003687 0.018663 1.212678 1.289625 0.118838 0.227437 1.032168 0.122853 1.316242 -0.000172 28 H 1.191832 9.143240 1.181905 0.554487 0.170940 0.74272522E+00 0.41785063E+01 0.580261 0.558791 -1.499420 2.464889 0.999958 1.508734 3.613630 0.690575 1.576531 -0.648167 -0.010615 0.000520 -0.004272 0.011454 0.003529 0.003943 0.000361 0.009583 0.006678 -0.007161 -0.000464 0.007624 0.588773 0.571758 0.020080 -0.003920 0.507679 0.024974 0.686880 -0.000067 29 H 0.110096 1.961268 13.606503 0.133010 1.090454 0.78688589E+01 0.77213601E+02 1.765068 1.650302 -1.353152 2.251216 0.993847 3.576115 10.129304 0.480926 1.297915 -0.703854 0.019183 -0.017926 0.028525 0.038768 0.001947 0.005963 -0.002225 -0.007575 0.016675 -0.009669 0.001414 0.008255 1.819003 1.743378 -0.150503 0.480509 1.814292 -0.311142 1.899338 -0.000009 30 H -0.603768 5.359031 11.544735 0.137630 1.037567 0.75559989E+01 0.72421102E+02 1.631721 1.560900 -1.117423 2.368072 0.997449 3.245375 8.697022 0.528498 1.209177 -0.726065 0.007546 0.041438 -0.007245 0.042738 0.006396 -0.002414 -0.005159 -0.018233 -0.032920 -0.012167 -0.005568 0.017735 1.649044 1.420496 0.147014 0.121550 2.043935 -0.137866 1.482702 0.000509 31 H 10.360411 1.993544 10.644444 0.122317 1.053327 0.78781423E+01 0.78049213E+02 1.780446 1.693737 -1.409854 2.217214 0.992779 3.825864 11.224268 0.452754 1.365523 -0.688549 -0.027388 -0.014559 -0.022982 0.038603 0.003507 0.009345 0.006719 -0.000161 -0.007578 -0.011081 -0.002040 0.013122 1.816253 1.731245 0.257867 0.365177 1.818586 0.121414 1.898929 0.000570 32 H 0.071247 -0.364609 12.935297 0.119208 1.147380 0.85728028E+01 0.84914661E+02 1.753886 1.671049 -1.041925 2.389784 0.997248 3.413938 9.341045 0.506243 1.221481 -0.723265 0.038126 0.006852 -0.000663 0.038743 -0.003242 -0.004123 -0.006175 0.007888 -0.045021 -0.017697 0.004945 0.012752 1.769390 2.214691 0.236288 0.125554 1.635622 -0.036291 1.457856 -0.000069 33 H 5.893332 9.856846 13.613799 0.117896 1.170216 0.86692390E+01 0.86183463E+02 1.781778 1.682279 -1.100119 2.356729 0.996909 3.460244 9.511348 0.503288 1.224182 -0.722252 0.026927 -0.026131 0.006833 0.038139 -0.007203 -0.002478 -0.001912 0.009099 -0.040367 -0.014174 -0.001128 0.015303 1.820251 1.885301 -0.354393 0.290709 1.966935 -0.255651 1.608516 0.000368 34 H 8.593317 -1.519230 12.993663 0.159387 1.081067 0.78649763E+01 0.76262605E+02 1.702318 1.613522 -1.039393 2.419775 0.998170 3.175846 8.604747 0.508871 1.241320 -0.720174 -0.036888 -0.011003 0.000995 0.038507 0.000365 0.002983 0.000258 0.023161 -0.027817 -0.009634 -0.006933 0.016567 1.730356 2.218422 0.183642 -0.042353 1.583718 -0.060380 1.388928 0.000358 35 H 8.045284 2.171011 5.296687 0.380165 0.621205 0.38744674E+01 0.31677787E+02 1.201565 1.148818 -1.052731 2.518356 0.999782 2.242416 5.697773 0.586464 1.277384 -0.710441 0.015740 -0.009008 -0.012879 0.022243 -0.009586 -0.003769 0.001599 0.025801 -0.009551 -0.014490 -0.003944 0.018434 1.212456 1.289129 -0.118990 -0.228222 1.031517 0.123175 1.316722 -0.000172 36 H 7.669575 2.347153 6.113807 0.550648 0.173751 0.75790880E+00 0.42828992E+01 0.584926 0.563093 -1.490992 2.464665 0.999952 1.522181 3.646549 0.690893 1.568824 -0.649364 -0.010460 -0.000376 0.004441 0.011370 -0.003648 -0.003882 0.000400 0.009496 0.006848 -0.007220 -0.000377 0.007597 0.593575 0.576376 -0.020333 0.004194 0.511403 0.025261 0.692947 -0.000068 37 C 1.747671 1.207654 5.260208 -0.033474 37.287291 0.42620344E+03 0.99114367E+04 9.685350 6.859248 -0.014628 2.000508 0.999404 27.236099 76.379532 0.636237 0.413969 -1.072114 -0.046952 0.022430 0.000980 0.052044 0.000379 -0.009899 -0.005125 -0.042525 0.096318 -0.038702 0.004311 0.034391 12.087334 10.125627 -2.513662 -0.305422 19.706759 -4.076883 6.429616 0.012890 38 C 1.349930 2.614667 4.921687 0.106677 38.670922 0.40544125E+03 0.93240308E+04 10.019698 6.755274 -0.138131 1.969901 0.999030 26.191345 73.359637 0.631017 0.422075 -1.065509 0.004870 -0.008090 0.006318 0.011361 0.005666 0.002551 -0.010044 -0.026517 -0.047626 -0.019516 -0.005028 0.024545 12.861309 9.244172 -3.735914 -3.072239 18.900889 -3.358038 10.438867 0.017513 39 C 0.367906 3.271642 5.658554 -0.162619 36.758067 0.45963875E+03 0.10985103E+05 9.710585 7.232689 -0.033126 1.960508 0.999084 30.123404 88.034172 0.600488 0.426790 -1.055022 0.004727 0.024131 -0.001000 0.024610 0.026489 0.018612 -0.004861 0.008937 0.076988 -0.043391 0.008524 0.034867 11.476024 10.511516 -4.318942 -4.188881 14.840680 0.187269 9.075874 0.005484 40 C 0.101015 4.640601 5.413418 -0.000788 39.203028 0.42553723E+03 0.98480431E+04 9.924014 6.788738 0.050302 2.024444 0.999152 26.641564 73.453008 0.651661 0.406136 -1.082063 0.039404 -0.025997 -0.016350 0.049958 0.015242 0.012463 -0.004191 0.003586 -0.012458 -0.021359 0.001780 0.019579 12.797152 13.005379 -4.142588 -7.161430 12.912169 0.971124 12.473910 0.029133 41 C 0.755259 5.305177 4.393478 -0.098408 34.282122 0.41987558E+03 0.98031581E+04 9.266990 6.918414 -0.089870 1.948765 0.999434 29.027038 83.644958 0.613673 0.427488 -1.055364 0.006696 -0.011893 0.001582 0.013740 0.002556 0.058443 -0.000941 0.014207 -0.022438 -0.057579 -0.003287 0.060866 11.006154 10.625437 -1.189998 -6.579337 9.529203 -0.656314 12.863822 0.036356 42 C 1.645301 4.602244 3.585113 -0.011436 38.526906 0.42016182E+03 0.96895895E+04 9.793440 6.728364 0.136490 2.052774 0.999301 26.595025 73.117321 0.657330 0.404049 -1.083815 -0.022830 -0.022055 0.033682 0.046283 -0.012531 0.015509 0.011215 0.004986 -0.007778 -0.026299 0.009163 0.017136 12.607002 9.862041 -0.148869 -6.414571 12.845024 -3.820421 15.113941 0.010873 43 C 1.962717 3.285629 3.868187 -0.142132 36.990982 0.46656215E+03 0.11233795E+05 9.871975 7.359122 -0.190073 1.907961 0.999277 30.494068 90.536599 0.584407 0.435285 -1.045960 -0.003699 0.022202 -0.000586 0.022516 0.016711 0.030697 0.041529 0.063418 0.020163 -0.060710 -0.004591 0.065302 11.749319 7.643491 -0.434454 -3.427966 15.440469 -4.786925 12.163997 0.036197 44 C -0.881010 5.390602 6.262639 0.593263 23.706280 0.24769622E+03 0.51085455E+04 7.618935 5.571490 -0.028500 2.052354 0.999424 22.046358 61.270768 0.631937 0.469953 -1.022555 -0.040624 0.021546 0.038860 0.060204 -0.013322 0.069110 -0.058963 0.014060 0.191862 -0.077018 -0.045743 0.122761 9.290242 10.936599 -1.776323 -4.630587 9.146369 2.018978 7.787757 -0.003703 45 C 2.351366 5.290576 2.425095 0.609448 22.642117 0.24184727E+03 0.49564396E+04 7.382457 5.508252 -0.008331 2.063222 0.999414 21.789755 60.296039 0.635272 0.470455 -1.022646 0.025496 0.029799 -0.052528 0.065553 0.022013 0.077708 0.032919 0.076046 -0.016599 -0.070058 -0.038417 0.108475 8.858335 6.864602 0.236848 -3.670177 9.255572 -2.845503 10.454832 -0.001801 46 C 0.833026 0.273211 5.652718 -0.118534 32.940695 0.42854953E+03 0.10070373E+05 9.005284 6.968985 0.023621 1.982322 0.999464 29.431644 85.455994 0.613327 0.424981 -1.055508 0.019477 -0.006904 0.008223 0.022240 -0.003374 0.005638 0.010179 0.016060 -0.022878 -0.017669 0.004281 0.013388 10.332425 9.299390 -0.562661 -0.924867 15.371256 -3.507766 6.326630 -0.000180 47 C -5.248316 11.333939 6.077328 -0.111994 31.799118 0.42130862E+03 0.98661540E+04 8.813921 6.921867 -0.004744 1.974806 0.999621 29.300858 85.155662 0.613312 0.426459 -1.053735 0.004709 0.020684 -0.007517 0.022506 0.021990 -0.001787 0.010901 -0.000756 0.040752 -0.030623 0.008921 0.021701 9.958876 10.102233 -1.853218 -0.472749 13.689342 -2.929386 6.085053 0.017780 48 C -3.945001 11.005893 6.138612 0.017791 34.214506 0.39923491E+03 0.91450715E+04 9.170934 6.665878 0.001741 2.016019 0.999396 26.493085 74.034655 0.640664 0.417366 -1.068606 0.004287 0.041251 -0.020707 0.046356 0.009299 -0.008852 0.020471 0.019279 0.026668 -0.030471 0.008933 0.021538 11.177952 10.030912 -1.852349 0.109436 16.758773 -4.577463 6.744170 0.014348 49 C 3.459090 -0.445779 5.700869 -0.243220 35.396900 0.46227235E+03 0.11073094E+05 9.400510 7.235318 -0.059822 1.943367 0.999397 30.896550 90.643257 0.602125 0.424667 -1.055455 -0.001294 -0.031353 0.016412 0.035412 0.001033 0.003263 0.031424 0.062436 0.059526 -0.054435 0.020387 0.034047 10.764681 10.049465 -0.393083 -0.204281 15.661475 -3.791631 6.583104 0.001721 50 C 3.043214 0.798069 5.258749 0.280070 28.929663 0.35216611E+03 0.78312706E+04 8.319261 6.415187 0.105558 2.055504 0.999757 24.675334 68.322922 0.628520 0.438230 -1.053841 0.073280 0.047666 -0.020607 0.089814 0.045921 -0.011718 -0.013667 -0.005831 -0.048210 -0.038014 -0.020379 0.058393 9.543184 9.765406 -1.677524 -0.150100 13.227080 -2.943725 5.637066 0.023565 51 C -3.534306 9.692152 6.735401 0.571567 23.765709 0.25450545E+03 0.52819040E+04 7.602568 5.629165 -0.090133 2.021389 0.999353 22.476705 62.554589 0.632107 0.466898 -1.024763 0.016349 -0.050382 0.002038 0.053007 0.016836 0.000354 0.076151 -0.001334 0.163917 -0.076551 -0.024391 0.100941 9.123391 8.361839 -1.854101 0.270093 13.043488 -3.568573 5.964847 -0.002726 52 C -4.730090 10.282739 2.035504 -0.033229 37.286350 0.42630464E+03 0.99141851E+04 9.683505 6.859176 -0.017665 1.999690 0.999399 27.239840 76.386682 0.636376 0.413862 -1.072204 -0.047875 -0.021297 -0.001535 0.052421 -0.000396 0.010848 -0.005027 -0.042578 0.097553 -0.039192 0.004189 0.035003 12.083082 10.123088 2.514700 0.304535 19.699093 -4.073436 6.427065 0.012919 53 C 7.827589 8.875726 2.374025 0.103304 38.755807 0.40654696E+03 0.93555196E+04 10.032408 6.763692 -0.139522 1.968816 0.999019 26.226675 73.474508 0.630755 0.421976 -1.065606 0.003373 0.010789 -0.010077 0.015144 -0.005943 -0.002875 -0.008343 -0.025747 -0.048483 -0.019151 -0.004557 0.023708 12.877165 9.255739 3.740956 3.077003 18.923335 -3.362523 10.452422 0.017605 54 C 6.845575 8.218751 1.637158 -0.161518 36.733253 0.45922905E+03 0.10973049E+05 9.706108 7.229070 -0.031487 1.960930 0.999078 30.112183 87.997126 0.600677 0.426743 -1.055033 0.001706 -0.023137 0.000184 0.023201 -0.025683 -0.017338 -0.005591 0.012904 0.081919 -0.043432 0.008389 0.035042 11.470682 10.506264 4.314209 4.187365 14.832633 0.184460 9.073149 0.005430 55 C 6.578703 6.849792 1.882294 0.004105 39.084321 0.42390056E+03 0.98013386E+04 9.909232 6.778735 0.053065 2.025825 0.999135 26.584233 73.277069 0.651659 0.406504 -1.081750 0.041808 0.023479 0.018527 0.051405 -0.014859 -0.010538 -0.006107 0.004252 -0.011046 -0.021012 0.003246 0.017766 12.778614 12.985810 4.134346 7.150834 12.892492 0.967992 12.457542 0.029136 56 C 7.232954 6.185216 2.902234 -0.102060 34.379769 0.42125863E+03 0.98431216E+04 9.281956 6.928053 -0.092431 1.947644 0.999428 29.075955 83.806988 0.613504 0.427272 -1.055541 0.008917 0.010129 0.000520 0.013505 -0.001926 -0.060657 0.001308 0.015781 -0.021996 -0.059277 -0.004302 0.063579 11.026392 10.648128 1.190525 6.597406 9.537996 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0.045970 7.360468 6.205938 -0.668139 -0.753864 10.133246 1.957286 5.742220 0.121758 98 O 3.149424 4.598016 1.781613 -0.507152 35.190165 0.55046425E+03 0.13341925E+05 8.659576 7.400343 -0.023831 2.057999 0.995606 27.165069 72.241895 0.677347 0.373083 -1.125485 -0.015323 0.008979 0.031396 0.036071 -0.001554 0.024279 0.028405 0.024430 -0.051668 -0.045911 0.009187 0.036724 9.602110 9.424635 -0.580519 -4.315064 8.012997 0.869387 11.368699 0.127113 99 O -4.376402 8.936110 7.206704 -0.550497 32.692627 0.49783549E+03 0.11714361E+05 8.037553 6.859487 0.610413 2.249374 0.997905 27.084790 69.939033 0.734420 0.354429 -1.145130 -0.007182 0.011894 -0.044726 0.046834 0.045397 -0.022990 0.019905 -0.021858 0.033792 -0.064508 0.023347 0.041161 8.834603 8.185450 1.647263 -2.103275 11.065234 -2.850868 7.253126 0.084203 100 O -2.308723 9.390409 6.761666 -0.554324 30.160984 0.45215454E+03 0.10386125E+05 7.581255 6.480533 0.545319 2.228045 0.997484 26.974144 68.810589 0.765550 0.348310 -1.150170 -0.009735 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6.106781 5.747566 0.334275 2.167654 0.997091 27.362071 70.227444 0.788136 0.357936 -1.130435 0.317628 0.076351 -0.104123 0.342868 0.049001 0.125261 0.023157 0.040502 0.299078 -0.124550 -0.059615 0.184165 6.296927 7.862483 -0.091597 -1.050746 5.337714 0.414577 5.690585 0.001129 104 O 5.819531 4.888668 0.814201 -0.478326 26.011062 0.39220474E+03 0.86877407E+04 6.841118 6.028013 0.677360 2.302742 0.997464 25.443613 63.580659 0.795876 0.347430 -1.151770 0.008571 0.009709 0.012008 0.017661 -0.004468 -0.040360 0.009220 -0.085542 0.029148 -0.068465 0.023349 0.045116 7.358020 6.203893 0.667325 0.753250 10.129519 1.956140 5.740647 0.121805 105 O -3.328295 6.892377 5.514099 -0.507863 35.210724 0.55086294E+03 0.13353415E+05 8.660781 7.401209 -0.012173 2.061055 0.995699 27.179099 72.273715 0.677586 0.372901 -1.125673 -0.015901 -0.008493 -0.032348 0.037032 0.001069 -0.023508 0.028088 0.024786 -0.050701 -0.045027 0.008731 0.036296 9.603767 9.426236 0.581192 4.316910 8.013545 0.870512 11.371522 0.127437 106 O 2.101348 2.554283 0.089008 -0.549886 32.707157 0.49803919E+03 0.11720892E+05 8.042574 6.862931 0.608371 2.248713 0.997958 27.082526 69.948874 0.733875 0.354639 -1.144907 -0.006710 -0.011745 0.044990 0.046979 -0.044776 0.023124 0.019866 -0.022176 0.033316 -0.064028 0.023353 0.040675 8.841036 8.190887 -1.649075 2.105223 11.074046 -2.853909 7.258175 0.084021 107 O 4.169033 2.099984 0.534046 -0.554233 30.144747 0.45188097E+03 0.10378030E+05 7.577775 6.477962 0.545376 2.228114 0.997501 26.971665 68.793048 0.765828 0.348244 -1.150250 -0.010366 -0.017999 0.056531 0.060226 0.029249 -0.002135 0.025239 0.070680 -0.084895 -0.054715 -0.005828 0.060543 8.397686 10.750105 2.950113 -1.233544 8.859921 -1.169591 5.583032 0.115738 108 O 4.610780 6.706964 0.547178 -0.589964 43.388795 0.67576392E+03 0.17229971E+05 9.922299 8.172291 -0.096726 2.004006 0.995599 28.981568 78.891553 0.648176 0.370616 -1.128045 0.057254 -0.011811 -0.010814 0.059451 -0.016848 -0.024191 -0.036772 0.044665 0.053096 -0.060469 0.015655 0.044814 11.386654 15.146288 -1.473911 5.230088 8.724639 -1.614897 10.289034 0.092670 109 O 8.506477 5.009264 5.109917 -0.554253 32.051126 0.47881137E+03 0.11141997E+05 7.886876 6.668955 0.534344 2.221454 0.998769 26.978696 68.964504 0.755658 0.348323 -1.151715 -0.024015 0.053291 -0.006036 0.058763 0.015533 -0.029848 -0.002375 0.000221 -0.061008 -0.039369 0.002786 0.036583 8.815004 5.678267 0.018853 0.816350 12.340130 -3.811911 8.426613 0.116637 110 O -0.764433 8.183393 8.918278 -0.905338 21.315592 0.34507275E+03 0.74870352E+04 6.097030 5.737614 0.341346 2.169780 0.997132 27.354177 70.193508 0.789085 0.357753 -1.130527 0.317798 -0.075602 0.099294 0.341424 -0.049619 -0.120991 0.021958 0.039585 0.301019 -0.123506 -0.056930 0.180436 6.287061 7.851519 0.089323 1.051258 5.326945 0.412689 5.682719 0.001133 111 O 7.135800 4.037033 8.109913 -0.477953 26.017585 0.39232507E+03 0.86911636E+04 6.843126 6.029593 0.679582 2.303407 0.997456 25.442377 63.582516 0.795634 0.347505 -1.151695 -0.008596 0.009566 0.012972 0.018267 0.003338 0.041118 0.010056 -0.086766 0.027592 -0.069500 0.023532 0.045968 7.360495 6.205961 -0.668143 -0.753869 10.133285 1.957295 5.742240 0.121747 112 O 3.328190 6.040742 12.809811 -0.507155 35.190286 0.55046666E+03 0.13341998E+05 8.659594 7.400358 -0.023833 2.057998 0.995606 27.165126 72.242086 0.677346 0.373083 -1.125485 0.015323 -0.008979 -0.031395 0.036070 -0.001556 0.024279 0.028408 0.024432 -0.051669 -0.045914 0.009190 0.036724 9.602132 9.424654 -0.580519 -4.315075 8.013017 0.869388 11.368725 0.127113 113 O 10.854016 1.702648 7.384720 -0.550501 32.692698 0.49783683E+03 0.11714399E+05 8.037558 6.859491 0.610415 2.249374 0.997905 27.084845 69.939168 0.734421 0.354428 -1.145131 0.007181 -0.011892 0.044726 0.046834 0.045400 -0.022991 0.019907 -0.021863 0.033803 -0.064513 0.023350 0.041163 8.834608 8.185454 1.647263 -2.103276 11.065240 -2.850870 7.253130 0.084188 114 O 8.786337 1.248349 7.829758 -0.554326 30.161035 0.45215557E+03 0.10386151E+05 7.581245 6.480525 0.545334 2.228049 0.997484 26.974248 68.810785 0.765554 0.348308 -1.150171 0.009737 -0.017667 0.056773 0.060250 -0.029325 0.002713 0.024775 0.070972 -0.084277 -0.054487 -0.006008 0.060495 8.401991 10.755283 -2.952534 1.235139 8.864892 -1.170856 5.585796 0.115790 115 O 8.344526 5.855329 7.842890 -0.590037 43.394258 0.67592303E+03 0.17235217E+05 9.923770 8.173754 -0.101313 2.002428 0.995634 28.984481 78.904802 0.648051 0.370661 -1.127999 -0.058179 -0.012109 -0.009906 0.060246 0.017137 0.023014 -0.037434 0.044565 0.054809 -0.060816 0.016354 0.044462 11.387941 15.147707 1.473682 -5.230488 8.726078 -1.614615 10.290037 0.092666 116 O 4.448845 4.157629 12.405629 -0.554236 32.062977 0.47903296E+03 0.11148563E+05 7.888768 6.670565 0.533580 2.221004 0.998795 26.984059 68.984999 0.755547 0.348330 -1.151697 0.024681 0.053836 -0.005378 0.059467 -0.014869 0.029616 -0.001580 -0.001751 -0.063927 -0.040035 0.004528 0.035507 8.816924 5.679800 -0.019764 -0.816141 12.342931 -3.811977 8.428042 0.116760 117 O 0.764304 9.035028 1.622566 -0.906629 21.360222 0.34609443E+03 0.75144066E+04 6.106786 5.747571 0.334276 2.167655 0.997091 27.362070 70.227456 0.788135 0.357936 -1.130435 -0.317627 -0.076351 0.104123 0.342867 0.049001 0.125261 0.023157 0.040502 0.299077 -0.124550 -0.059615 0.184165 6.296932 7.862487 -0.091598 -1.050748 5.337719 0.414577 5.690590 0.001130 118 O 0.658083 5.750090 13.777223 -0.478328 26.011100 0.39220546E+03 0.86877581E+04 6.841108 6.028005 0.677368 2.302744 0.997464 25.443703 63.580823 0.795879 0.347428 -1.151772 -0.008568 -0.009708 -0.012006 0.017658 -0.004467 -0.040365 0.009220 -0.085554 0.029154 -0.068475 0.023354 0.045121 7.358009 6.203883 0.667323 0.753247 10.129506 1.956136 5.740638 0.121806 119 O 9.805909 3.746381 9.077325 -0.507856 35.210444 0.55085768E+03 0.13353260E+05 8.660761 7.401194 -0.012176 2.061055 0.995699 27.178915 72.273247 0.677583 0.372903 -1.125671 0.015904 0.008490 0.032352 0.037036 0.001070 -0.023501 0.028076 0.024758 -0.050716 -0.045013 0.008734 0.036279 9.603743 9.426213 0.581194 4.316894 8.013530 0.870512 11.371487 0.127451 120 O 4.376266 8.084475 14.502416 -0.549889 32.707290 0.49804164E+03 0.11720957E+05 8.042565 6.862923 0.608391 2.248718 0.997958 27.082678 69.949166 0.733880 0.354637 -1.144910 0.006706 0.011740 -0.044988 0.046976 -0.044787 0.023124 0.019869 -0.022194 0.033352 -0.064044 0.023361 0.040683 8.841027 8.190877 -1.649075 2.105221 11.074037 -2.853907 7.258169 0.084017 121 O 2.308581 8.538774 14.057378 -0.554238 30.144954 0.45188496E+03 0.10378136E+05 7.577763 6.477953 0.545399 2.228119 0.997501 26.971958 68.793666 0.765836 0.348240 -1.150255 0.010369 0.017989 -0.056527 0.060220 0.029266 -0.002145 0.025257 0.070696 -0.084864 -0.054742 -0.005813 0.060555 8.397673 10.750087 2.950110 -1.233542 8.859907 -1.169589 5.583024 0.115732 122 O 1.866834 3.931794 14.044246 -0.589966 43.388860 0.67576519E+03 0.17230010E+05 9.922301 8.172293 -0.096729 2.004005 0.995599 28.981603 78.891632 0.648176 0.370615 -1.128046 -0.057253 0.011812 0.010813 0.059450 -0.016848 -0.024192 -0.036775 0.044671 0.053101 -0.060473 0.015656 0.044817 11.386658 15.146294 -1.473909 5.230090 8.724641 -1.614897 10.289037 0.092666 123 O -2.028863 5.629494 9.481507 -0.554249 32.050951 0.47880793E+03 0.11141912E+05 7.886921 6.668991 0.534301 2.221442 0.998769 26.978360 68.963938 0.755644 0.348329 -1.151709 0.024021 -0.053292 0.006043 0.058767 0.015539 -0.029818 -0.002368 0.000248 -0.060966 -0.039333 0.002766 0.036567 8.815058 5.678299 0.018848 0.816360 12.340204 -3.811942 8.426671 0.116635 124 O 7.242047 2.455365 5.673146 -0.905338 21.315666 0.34507440E+03 0.74870805E+04 6.097048 5.737632 0.341338 2.169777 0.997132 27.354209 70.193654 0.789083 0.357753 -1.130526 -0.317798 0.075602 -0.099293 0.341424 -0.049618 -0.120991 0.021959 0.039587 0.301019 -0.123505 -0.056931 0.180436 6.287079 7.851541 0.089325 1.051262 5.326962 0.412691 5.682736 0.001134 125 F 3.992839 1.598119 4.769937 -0.109013 11.563897 0.14418242E+03 0.24485844E+04 3.788209 3.499816 1.521779 2.778413 0.999348 17.396713 36.182466 1.132124 0.318573 -1.195422 -0.062269 -0.048210 0.032229 0.085090 0.073142 -0.038166 -0.047760 0.019880 -0.086300 -0.067221 -0.046501 0.113722 3.937700 4.428037 1.163752 -0.425242 4.205848 -0.681372 3.179214 0.007759 126 F -2.484917 9.892274 2.525775 -0.109978 11.573616 0.14433838E+03 0.24519052E+04 3.790455 3.501805 1.519088 2.777416 0.999276 17.402610 36.200160 1.131751 0.318591 -1.195401 -0.061858 0.047370 -0.033015 0.084618 -0.072975 0.039328 -0.047795 0.020847 -0.084582 -0.066914 -0.047185 0.114099 3.940022 4.430898 -1.164724 0.425543 4.208232 -0.681908 3.180937 0.007767 127 F 2.484775 9.040639 9.821487 -0.109014 11.563890 0.14418232E+03 0.24485823E+04 3.788207 3.499815 1.521781 2.778414 0.999348 17.396710 36.182456 1.132124 0.318573 -1.195422 0.062269 0.048209 -0.032229 0.085090 0.073142 -0.038166 -0.047760 0.019880 -0.086299 -0.067220 -0.046501 0.113722 3.937698 4.428035 1.163751 -0.425242 4.205846 -0.681372 3.179212 0.007759 128 F 8.962531 0.746484 12.065649 -0.109978 11.573615 0.14433838E+03 0.24519052E+04 3.790455 3.501806 1.519089 2.777417 0.999276 17.402608 36.200157 1.131751 0.318591 -1.195401 0.061857 -0.047370 0.033015 0.084618 -0.072975 0.039328 -0.047795 0.020848 -0.084581 -0.066914 -0.047184 0.114099 3.940023 4.430898 -1.164724 0.425543 4.208233 -0.681909 3.180938 0.007767 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.523021 The total net atomic charge of the unit cell is 0.000004 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= 126064 The rms potential error without charges in kcal/mol is= 8.19370 The rms potential error with partial charges in kcal/mol is= 2.68470 The RRMSE value at monopole order= 0.32765 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.67280 The RRMSE value at monopole order with cloud penetration is= 0.32620 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.53007 The RRMSE value at dipole order= 0.06469 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.51463 The RRMSE value at dipole order with cloud penetration= 0.06281 ****************************************************** 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.