189 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.946300 0.000000 0.000000 }, { -3.648692 14.597198 0.000000 }, { 3.648743 7.298568 12.641547 }] Fe 5.473176 10.947883 6.320774 0.550213 Fe -1.824346 7.298599 0.000000 0.674442 Fe 1.824372 3.649284 6.320774 0.676914 H 3.224793 8.894056 6.780926 0.268203 H 3.769950 12.206898 3.725464 0.167061 H 2.201347 12.331704 3.433444 0.159953 H 3.107700 11.366102 2.537158 0.166171 H 1.415362 7.352592 6.730360 0.162768 H 0.973137 7.000073 5.234865 0.163857 H 11.040450 8.009468 6.110924 0.167746 H -1.451432 12.169677 2.996047 0.160980 H 0.114984 12.364549 3.257727 0.165021 H -0.823123 11.779928 4.416957 0.173326 H 0.595503 6.459256 1.853251 0.167292 H 1.083702 6.682589 3.360123 0.155372 H 1.950657 7.258451 2.145271 0.163565 H 9.038404 10.196869 1.692703 0.260169 H 7.721558 13.001710 5.860621 0.268202 H 7.176401 9.688868 8.916083 0.167062 H 8.745004 9.564062 9.208103 0.159952 H 7.838651 10.529664 10.104389 0.166172 H 9.530989 14.543174 5.911187 0.162768 H 9.973214 14.895693 7.406682 0.163857 H -0.094099 13.886298 6.530623 0.167741 H 12.397783 9.726089 9.645500 0.160979 H 10.831367 9.531217 9.383820 0.165020 H 11.769474 10.115838 8.224590 0.173322 H 10.350848 15.436510 10.788296 0.167292 H 9.862649 15.213177 9.281424 0.155371 H 8.995694 14.637315 10.496276 0.163565 H 1.907947 11.698897 10.948844 0.260169 H 6.873584 8.724012 1.548590 0.266122 H 7.418694 4.421491 0.207321 0.164917 H 5.850087 4.106191 0.245246 0.159794 H 6.756433 3.812784 1.529627 0.164515 H 5.064158 9.450949 2.908820 0.165769 H 4.621916 8.332071 3.961861 0.164288 H 3.742936 8.586065 2.649668 0.167289 H 2.197304 3.808407 0.604266 0.160938 H 3.763721 3.937593 0.304661 0.166492 H 2.825631 5.233825 0.231340 0.174023 H 4.244245 5.673916 6.121037 0.167456 H 4.732461 6.867239 5.174185 0.156034 H 5.599400 5.527216 5.282902 0.163356 H 1.740831 3.666079 2.964443 0.260190 H 4.072767 13.171754 11.092957 0.266122 H 3.527657 17.474275 12.434226 0.164917 H 5.096264 17.789575 12.396301 0.159793 H 4.189918 18.082982 11.111920 0.164514 H 5.882193 12.444817 9.732727 0.165768 H 6.324435 13.563695 8.679686 0.164288 H 7.203415 13.309701 9.991879 0.167283 H 8.749047 18.087359 12.037281 0.160938 H 7.182630 17.958173 12.336886 0.166490 H 8.120720 16.661941 12.410207 0.174012 H 6.702106 16.221850 6.520510 0.167456 H 6.213890 15.028527 7.467362 0.156034 H 5.346951 16.368550 7.358645 0.163356 H 9.205520 18.229687 9.677104 0.260190 H 10.522314 4.277698 4.312032 0.265568 H 11.067424 5.267378 8.708762 0.165386 H 9.498819 5.457870 8.962857 0.161197 H 10.405181 6.716880 8.574761 0.166680 H 8.712901 5.092225 3.002367 0.162788 H 8.270676 6.563622 3.444822 0.165780 H 7.391680 5.300233 3.880955 0.167849 H 5.846041 5.917682 9.041234 0.160634 H 7.412454 5.593624 9.079159 0.164785 H 6.474358 4.882013 7.993250 0.172726 H 7.893039 9.762595 4.667259 0.169561 H 8.381240 8.345938 4.107239 0.155460 H 9.248185 9.110098 5.213374 0.161318 H 5.389596 8.032818 7.984401 0.261435 H 0.424037 17.618068 8.329515 0.265568 H -0.121073 16.628388 3.932785 0.165385 H 1.447532 16.437896 3.678690 0.161196 H 0.541170 15.178886 4.066786 0.166679 H 2.233450 16.803541 9.639180 0.162788 H 2.675675 15.332144 9.196725 0.165779 H 3.554671 16.595533 8.760592 0.167845 H 5.100310 15.978084 3.600313 0.160633 H 3.533897 16.302142 3.562388 0.164784 H 4.471993 17.013753 4.648297 0.172719 H 3.053312 12.133171 7.974288 0.169560 H 2.565111 13.549828 8.534308 0.155461 H 1.698166 12.785668 7.428173 0.161317 H 5.556755 13.862948 4.657146 0.261435 C 4.432165 10.477773 9.333381 0.265109 C 2.702674 10.592519 4.383962 0.229265 C 1.636500 9.661510 4.307607 -0.156674 C 1.805064 8.841947 5.410835 0.234999 C 2.967585 11.721031 3.438880 -0.511278 C 1.003787 7.704679 5.914474 -0.521556 C -0.411542 10.420859 2.957996 0.235656 C 0.577997 9.511964 3.289078 -0.161729 C 0.275877 8.356306 2.525023 0.230097 C -0.664397 11.801169 3.449246 -0.513688 C 1.042112 7.079562 2.465734 -0.518861 C 6.514186 11.417993 3.308166 0.265108 C 8.243677 11.303247 8.257585 0.229266 C 9.309851 12.234256 8.333940 -0.156674 C 9.141287 13.053819 7.230712 0.234999 C 7.978766 10.174735 9.202667 -0.511279 C 9.942564 14.191087 6.727073 -0.521556 C 11.357893 11.474907 9.683551 0.235654 C 10.368354 12.383802 9.352469 -0.161729 C 10.670474 13.539460 10.116524 0.230097 C 11.610748 10.094597 9.192301 -0.513688 C 9.904239 14.816204 10.175813 -0.518860 C 0.783424 17.441215 11.542364 0.274335 C 6.351432 5.798953 1.276164 0.232083 C 5.285260 6.198330 2.120620 -0.158730 C 5.453839 7.563533 2.278765 0.236329 C 6.616327 4.416234 0.771387 -0.507751 C 4.652572 8.568329 3.011849 -0.521812 C 3.237199 4.649859 2.137812 0.234813 C 4.226746 5.391030 2.759397 -0.160439 C 3.924621 5.307166 4.142256 0.230406 C 2.984345 4.385143 0.696802 -0.514130 C 4.690859 5.894190 5.277593 -0.519402 C 10.162927 4.454551 1.099183 0.274335 C 4.594919 16.096813 11.365383 0.232083 C 5.661091 15.697436 10.520927 -0.158729 C 5.492512 14.332233 10.362782 0.236330 C 4.330024 17.479532 11.870160 -0.507750 C 6.293779 13.327437 9.629698 -0.521810 C 7.709152 17.245907 10.503735 0.234812 C 6.719605 16.504736 9.882150 -0.160440 C 7.021730 16.588600 8.499291 0.230407 C 7.962006 17.510623 11.944745 -0.514126 C 6.255492 16.001576 7.363954 -0.519403 C 8.080983 15.872544 4.407349 0.269281 C 10.000169 5.504294 6.981421 0.234737 C 8.934006 6.035926 6.213320 -0.158979 C 9.102582 5.490286 4.951947 0.237926 C 10.265064 5.758501 8.431280 -0.511585 C 8.301320 5.622759 3.715224 -0.523393 C 6.885951 6.825047 7.545739 0.235098 C 7.875502 6.992772 6.593072 -0.162517 C 7.573393 8.232294 5.974269 0.229217 C 6.633081 5.709454 8.495499 -0.513061 C 8.339643 8.922014 4.898220 -0.516458 C 2.865368 6.023222 8.234198 0.269281 C 0.946182 16.391472 5.660126 0.234735 C 2.012345 15.859840 6.428227 -0.158981 C 1.843769 16.405480 7.689600 0.237926 C 0.681287 16.137265 4.210267 -0.511584 C 2.645031 16.273007 8.926323 -0.523392 C 4.060400 15.070719 5.095808 0.235097 C 3.070849 14.902994 6.048475 -0.162512 C 3.372958 13.663472 6.667278 0.229213 C 4.313270 16.186312 4.146048 -0.513061 C 2.606708 12.973752 7.743327 -0.516455 S 4.125551 10.406389 10.935570 -0.363954 S 6.820800 11.489377 1.705977 -0.363955 S 0.476829 18.864443 10.803087 -0.323924 S 10.469522 3.031323 1.838460 -0.323923 S 7.774375 14.520700 3.544437 -0.327893 S 3.171976 7.375066 9.097110 -0.327893 N 4.677697 10.518502 8.193366 -0.471025 N 3.482045 10.346189 5.448507 -0.197493 N 2.908669 9.269352 6.051256 -0.190937 N -0.828381 8.534539 1.779424 -0.238047 N -1.209526 9.809312 2.060572 -0.187455 N 6.268654 11.377264 4.448181 -0.471024 N 7.464306 11.549577 7.193040 -0.197492 N 8.037682 12.626414 6.590291 -0.190937 N 11.774732 13.361227 10.862123 -0.238048 N 12.155877 12.086454 10.580975 -0.187454 N 11.975241 16.433569 12.077102 -0.474494 N 7.130815 6.844040 0.957218 -0.227582 N 6.557450 7.904452 1.588410 -0.185894 N 2.820353 4.572343 4.360702 -0.234913 N 2.439207 4.178440 3.116141 -0.189696 N -1.028890 5.462197 0.564445 -0.474495 N 3.815536 15.051726 11.684329 -0.227582 N 4.388901 13.991314 11.053137 -0.185894 N 8.125998 17.323423 8.280845 -0.234915 N 8.507144 17.717326 9.525406 -0.189695 N 8.326511 16.839461 5.012626 -0.480496 N 10.779545 4.705537 6.235822 -0.225582 N 10.206184 4.721962 5.001881 -0.188500 N 6.469131 8.788884 6.501421 -0.212061 N 6.087972 7.908014 7.464834 -0.191958 N 2.619840 5.056305 7.628921 -0.480497 N 0.166806 17.190229 6.405725 -0.225582 N 0.740167 17.173804 7.639666 -0.188502 N 4.477220 13.106882 6.140126 -0.212062 N 4.858379 13.987752 5.176713 -0.191959 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 Fe 5.473176 10.947883 6.320774 0.550213 145.191917 0.29097831E+04 0.10423052E+06 23.064291 18.277719 0.838786 1.969526 0.998240 63.098596 187.602527 0.397152 0.430541 -1.114103 -0.000000 0.000001 -0.000002 0.000002 0.009097 -0.039061 0.061025 -0.205612 -0.133507 -0.113192 -0.031596 0.144788 27.594003 31.673312 -0.593785 2.193593 25.374247 3.382429 25.734448 2.735148 2 Fe -1.824346 7.298599 0.000000 0.674442 140.260171 0.27797180E+04 0.98366958E+05 22.579534 17.884522 0.933838 2.009162 0.998067 60.579582 178.588898 0.401118 0.431504 -1.114304 -0.000000 0.000001 0.000001 0.000002 -0.101501 0.103579 -0.160444 -0.192235 -0.078432 -0.164521 -0.108067 0.272587 27.048003 31.118084 2.201157 -0.618501 22.233154 -1.779003 27.792773 3.853812 3 Fe 1.824372 3.649284 6.320774 0.676914 138.998736 0.27488541E+04 0.97077727E+05 22.539109 17.855621 0.915817 2.005314 0.998165 60.158313 177.609781 0.398757 0.434940 -1.111248 0.000001 -0.000001 0.000001 0.000001 0.145607 0.023294 0.068532 -0.206935 -0.241792 -0.140832 -0.094335 0.235167 26.994748 31.035531 -1.610500 -1.585889 27.906253 -1.503331 22.042461 3.828248 4 H 3.224793 8.894056 6.780926 0.268203 0.634016 0.41447331E+01 0.35790648E+02 1.389120 1.324123 -1.426870 2.265259 0.997754 3.245408 9.587888 0.447138 1.586323 -0.648040 0.013206 -0.013874 0.024464 0.031071 0.007708 0.007279 -0.003623 0.003591 -0.021795 -0.013573 0.001296 0.012277 1.407378 1.356013 -0.092674 0.247849 1.304892 -0.159695 1.561229 0.000081 5 H 3.769950 12.206898 3.725464 0.167061 1.056465 0.78338038E+01 0.77850458E+02 1.827396 1.717007 -1.467427 2.197141 0.993998 3.799112 11.328529 0.436732 1.411247 -0.679833 0.015968 0.005736 0.007844 0.018693 0.003841 0.001947 -0.006225 -0.000300 -0.007852 -0.008665 0.001853 0.006812 1.884173 2.147757 0.500988 0.297986 1.939221 0.309744 1.565541 -0.000222 6 H 2.201347 12.331704 3.433444 0.159953 0.970205 0.71295304E+01 0.67659249E+02 1.595160 1.538563 -0.861909 2.475076 0.999541 3.248794 8.794471 0.518369 1.245090 -0.717459 -0.009489 0.007912 0.002928 0.012698 -0.002065 -0.002725 -0.004786 -0.000474 -0.002386 -0.006634 0.001862 0.004772 1.601103 1.880142 -0.370958 0.002254 1.666836 0.060825 1.256330 0.000033 7 H 3.107700 11.366102 2.537158 0.166171 0.981155 0.72761814E+01 0.69921137E+02 1.657658 1.594858 -0.874559 2.477955 0.999088 3.323352 9.275293 0.486216 1.310906 -0.703034 0.005135 -0.007631 -0.011164 0.014465 -0.002037 -0.001564 0.001825 -0.013333 0.010952 -0.008929 0.002327 0.006602 1.678925 1.372928 -0.070058 -0.120454 1.519989 0.370628 2.143860 -0.000153 8 H 1.415362 7.352592 6.730360 0.162768 0.902011 0.68651787E+01 0.66699142E+02 1.704960 1.656159 -1.573385 2.145217 0.991982 3.960301 12.079300 0.420779 1.498248 -0.662822 0.008119 -0.007988 0.011205 0.015978 0.000175 -0.004196 -0.006754 0.002497 -0.004643 -0.008659 0.001108 0.007551 1.709259 1.599122 -0.106172 0.251780 1.626226 -0.333350 1.902429 -0.000157 9 H 0.973137 7.000073 5.234865 0.163857 0.863477 0.65952573E+01 0.63417352E+02 1.655740 1.623244 -1.555100 2.157004 0.990848 3.899457 11.820182 0.425170 1.498192 -0.663037 0.001481 -0.009728 -0.010764 0.014583 0.001923 0.001992 0.003104 0.001380 0.002043 -0.003434 -0.001329 0.004763 1.659748 1.394485 0.078333 -0.012341 1.785536 0.363507 1.799224 -0.000054 10 H 11.040450 8.009468 6.110924 0.167746 0.898131 0.67339451E+01 0.64264483E+02 1.631473 1.587706 -1.106560 2.368907 0.997097 3.527656 10.218589 0.457196 1.403789 -0.682557 -0.013705 0.007230 0.004205 0.016056 -0.007125 -0.005497 0.001890 0.007486 -0.004734 -0.007627 -0.003723 0.011350 1.650405 2.196781 -0.163534 -0.173232 1.418101 0.026552 1.336334 -0.000016 11 H -1.451432 12.169677 2.996047 0.160980 1.225719 0.97128874E+01 0.10117973E+03 1.960236 1.868994 -1.578235 2.130189 0.994496 3.939338 11.768252 0.435976 1.348648 -0.692174 -0.012150 0.002562 -0.010132 0.016026 -0.001579 -0.003977 -0.001482 0.003234 0.006889 -0.004892 -0.000576 0.005467 1.977152 2.303286 -0.392239 0.298869 1.917405 -0.052603 1.710765 -0.000055 12 H 0.114984 12.364549 3.257727 0.165021 0.991090 0.73170513E+01 0.70001855E+02 1.634006 1.572186 -0.870021 2.476513 0.999608 3.236693 8.842831 0.505393 1.266786 -0.713236 0.010277 0.005520 -0.007281 0.013751 0.003362 -0.003567 -0.002578 0.000147 0.007662 -0.004734 -0.001965 0.006699 1.638869 1.937418 0.369379 -0.085873 1.681045 0.001386 1.298144 -0.000008 13 H -0.823123 11.779928 4.416957 0.173326 0.857300 0.63592146E+01 0.59566773E+02 1.561811 1.529231 -0.862335 2.495171 0.998622 3.315483 9.380932 0.474167 1.379031 -0.688581 -0.005082 -0.003246 0.016352 0.017429 0.002123 -0.002877 -0.000395 -0.003522 0.021280 -0.006747 -0.001058 0.007805 1.566459 1.322694 -0.019015 -0.187100 1.368717 0.161261 2.007967 -0.000487 14 H 0.595503 6.459256 1.853251 0.167292 0.857077 0.63193616E+01 0.60099818E+02 1.649347 1.589970 -1.394320 2.233079 0.993337 3.807493 11.466323 0.429309 1.500153 -0.663029 -0.010549 -0.008406 -0.012364 0.018298 -0.001113 -0.003750 0.003755 -0.002421 -0.001907 -0.005146 -0.000789 0.005935 1.669834 1.599288 0.235470 0.284020 1.649395 0.354108 1.760820 -0.000363 15 H 1.083702 6.682589 3.360123 0.155372 0.867301 0.65280388E+01 0.62426431E+02 1.643931 1.601779 -1.366723 2.238919 0.993059 3.834217 11.479574 0.434577 1.473851 -0.667721 -0.002043 -0.004180 0.012986 0.013795 -0.000050 0.000647 -0.001812 0.001108 0.007938 -0.002530 -0.000848 0.003377 1.654504 1.377039 -0.059455 0.023878 1.462196 -0.260135 2.124278 -0.000110 16 H 1.950657 7.258451 2.145271 0.163565 0.902954 0.68130204E+01 0.65032959E+02 1.621420 1.584955 -1.031003 2.402047 0.997683 3.486081 10.010362 0.464074 1.382691 -0.687002 0.011772 0.005578 -0.008838 0.015742 0.004245 -0.006761 -0.002076 0.006005 0.002212 -0.006197 -0.003877 0.010074 1.635430 2.160066 0.056073 -0.223706 1.337642 -0.015082 1.408582 -0.000453 17 H 9.038404 10.196869 1.692703 0.260169 0.704464 0.46074360E+01 0.40674869E+02 1.464943 1.375690 -1.390627 2.271239 0.998141 3.284980 9.673583 0.450429 1.540328 -0.655682 -0.019901 0.015374 -0.016498 0.030076 0.002597 0.009746 0.003445 -0.019430 -0.004901 -0.015668 0.002748 0.012920 1.506001 1.782425 -0.201051 0.275016 1.279568 -0.056375 1.456010 -0.000417 18 H 7.721558 13.001710 5.860621 0.268202 0.634015 0.41447259E+01 0.35790572E+02 1.389119 1.324123 -1.426871 2.265259 0.997754 3.245406 9.587882 0.447138 1.586324 -0.648039 -0.013206 0.013874 -0.024464 0.031071 0.007708 0.007279 -0.003623 0.003591 -0.021795 -0.013573 0.001296 0.012277 1.407377 1.356013 -0.092674 0.247849 1.304891 -0.159695 1.561228 0.000081 19 H 7.176401 9.688868 8.916083 0.167062 1.056465 0.78338035E+01 0.77850447E+02 1.827395 1.717007 -1.467426 2.197141 0.993998 3.799111 11.328522 0.436732 1.411245 -0.679833 -0.015968 -0.005736 -0.007844 0.018693 0.003841 0.001947 -0.006225 -0.000300 -0.007852 -0.008665 0.001853 0.006812 1.884172 2.147756 0.500988 0.297986 1.939220 0.309744 1.565540 -0.000222 20 H 8.745004 9.564062 9.208103 0.159952 0.970206 0.71295336E+01 0.67659289E+02 1.595161 1.538563 -0.861910 2.475075 0.999541 3.248795 8.794475 0.518369 1.245091 -0.717459 0.009489 -0.007912 -0.002928 0.012698 -0.002065 -0.002725 -0.004786 -0.000474 -0.002386 -0.006634 0.001862 0.004772 1.601104 1.880143 -0.370959 0.002254 1.666836 0.060825 1.256331 0.000032 21 H 7.838651 10.529664 10.104389 0.166172 0.981154 0.72761713E+01 0.69921017E+02 1.657656 1.594857 -0.874559 2.477956 0.999088 3.323350 9.275286 0.486216 1.310906 -0.703034 -0.005135 0.007631 0.011164 0.014465 -0.002037 -0.001564 0.001825 -0.013333 0.010952 -0.008929 0.002327 0.006603 1.678924 1.372927 -0.070058 -0.120454 1.519988 0.370628 2.143857 -0.000152 22 H 9.530989 14.543174 5.911187 0.162768 0.902010 0.68651698E+01 0.66699027E+02 1.704958 1.656158 -1.573381 2.145218 0.991982 3.960297 12.079282 0.420779 1.498247 -0.662822 -0.008119 0.007989 -0.011205 0.015978 0.000175 -0.004196 -0.006754 0.002497 -0.004643 -0.008659 0.001108 0.007551 1.709258 1.599121 -0.106172 0.251780 1.626225 -0.333350 1.902428 -0.000158 23 H 9.973214 14.895693 7.406682 0.163857 0.863477 0.65952511E+01 0.63417275E+02 1.655739 1.623244 -1.555098 2.157006 0.990848 3.899454 11.820169 0.425170 1.498191 -0.663037 -0.001481 0.009728 0.010764 0.014583 0.001923 0.001992 0.003104 0.001380 0.002043 -0.003434 -0.001329 0.004763 1.659747 1.394484 0.078333 -0.012342 1.785535 0.363507 1.799223 -0.000054 24 H -0.094099 13.886298 6.530623 0.167741 0.898136 0.67339899E+01 0.64265030E+02 1.631480 1.587713 -1.106569 2.368902 0.997097 3.527670 10.218645 0.457195 1.403792 -0.682556 0.013705 -0.007230 -0.004205 0.016056 -0.007125 -0.005497 0.001890 0.007486 -0.004734 -0.007627 -0.003723 0.011350 1.650413 2.196793 -0.163535 -0.173233 1.418107 0.026552 1.336339 -0.000016 25 H 12.397783 9.726089 9.645500 0.160979 1.225723 0.97129265E+01 0.10118024E+03 1.960240 1.868997 -1.578236 2.130188 0.994496 3.939345 11.768277 0.435975 1.348648 -0.692175 0.012150 -0.002562 0.010132 0.016026 -0.001579 -0.003977 -0.001482 0.003234 0.006889 -0.004891 -0.000576 0.005467 1.977156 2.303291 -0.392240 0.298870 1.917409 -0.052603 1.710768 -0.000055 26 H 10.831367 9.531217 9.383820 0.165020 0.991092 0.73170704E+01 0.70002080E+02 1.634008 1.572188 -0.870022 2.476512 0.999608 3.236697 8.842843 0.505393 1.266785 -0.713236 -0.010277 -0.005520 0.007281 0.013751 0.003362 -0.003567 -0.002578 0.000147 0.007662 -0.004734 -0.001965 0.006699 1.638871 1.937421 0.369380 -0.085874 1.681047 0.001386 1.298145 -0.000008 27 H 11.769474 10.115838 8.224590 0.173322 0.857303 0.63592435E+01 0.59567119E+02 1.561816 1.529236 -0.862340 2.495168 0.998622 3.315492 9.380967 0.474166 1.379033 -0.688581 0.005082 0.003246 -0.016352 0.017429 0.002123 -0.002877 -0.000395 -0.003522 0.021280 -0.006747 -0.001058 0.007805 1.566464 1.322698 -0.019015 -0.187101 1.368721 0.161262 2.007975 -0.000487 28 H 10.350848 15.436510 10.788296 0.167292 0.857076 0.63193568E+01 0.60099761E+02 1.649347 1.589969 -1.394319 2.233079 0.993337 3.807491 11.466315 0.429310 1.500153 -0.663029 0.010549 0.008406 0.012364 0.018298 -0.001113 -0.003750 0.003755 -0.002421 -0.001907 -0.005146 -0.000789 0.005935 1.669833 1.599287 0.235470 0.284020 1.649394 0.354108 1.760819 -0.000363 29 H 9.862649 15.213177 9.281424 0.155371 0.867301 0.65280389E+01 0.62426436E+02 1.643931 1.601779 -1.366724 2.238918 0.993059 3.834218 11.479580 0.434577 1.473852 -0.667720 0.002043 0.004180 -0.012986 0.013795 -0.000050 0.000647 -0.001812 0.001108 0.007938 -0.002530 -0.000848 0.003377 1.654505 1.377039 -0.059455 0.023878 1.462197 -0.260135 2.124279 -0.000110 30 H 8.995694 14.637315 10.496276 0.163565 0.902953 0.68130073E+01 0.65032799E+02 1.621418 1.584953 -1.031000 2.402048 0.997683 3.486077 10.010346 0.464074 1.382691 -0.687002 -0.011772 -0.005578 0.008838 0.015742 0.004245 -0.006761 -0.002076 0.006005 0.002212 -0.006197 -0.003877 0.010075 1.635428 2.160064 0.056073 -0.223706 1.337641 -0.015082 1.408580 -0.000454 31 H 1.907947 11.698897 10.948844 0.260169 0.704464 0.46074368E+01 0.40674876E+02 1.464943 1.375690 -1.390627 2.271239 0.998141 3.284980 9.673582 0.450429 1.540327 -0.655682 0.019901 -0.015374 0.016498 0.030076 0.002597 0.009746 0.003445 -0.019430 -0.004901 -0.015668 0.002748 0.012920 1.506001 1.782425 -0.201050 0.275016 1.279568 -0.056375 1.456010 -0.000417 32 H 6.873584 8.724012 1.548590 0.266122 0.638757 0.41827900E+01 0.36196204E+02 1.394653 1.329063 -1.426746 2.263460 0.997845 3.261922 9.641970 0.446943 1.583640 -0.648416 0.013202 0.028399 0.000401 0.031321 0.002784 -0.009880 0.005895 0.006805 -0.009340 -0.013367 0.001689 0.011678 1.413083 1.361503 0.262784 -0.043915 1.642676 -0.031256 1.235071 -0.000507 33 H 7.418694 4.421491 0.207321 0.164917 1.068834 0.79455331E+01 0.79226752E+02 1.839699 1.727569 -1.473973 2.192363 0.994039 3.822015 11.409369 0.436092 1.408572 -0.680277 0.015314 0.003957 -0.009516 0.018459 -0.000561 -0.004195 0.004742 -0.003880 -0.014417 -0.008376 0.001211 0.007166 1.897314 2.163907 0.007694 -0.590089 1.398222 0.007001 2.129814 -0.000375 34 H 5.850087 4.106191 0.245246 0.159794 0.971683 0.71435514E+01 0.67841584E+02 1.598706 1.541610 -0.872137 2.471035 0.999509 3.250776 8.809806 0.516962 1.247573 -0.716933 -0.009657 -0.001542 -0.008661 0.013063 -0.001276 0.003280 0.002848 -0.003505 -0.011467 -0.006609 0.001977 0.004632 1.604750 1.885661 0.188564 0.321942 1.308553 0.148037 1.620036 -0.000194 35 H 6.756433 3.812784 1.529627 0.164515 0.985908 0.73162226E+01 0.70379529E+02 1.660754 1.597370 -0.876466 2.476251 0.999091 3.329489 9.287404 0.486846 1.307842 -0.703674 0.004674 -0.006178 0.012488 0.014695 -0.000503 0.002602 -0.000447 -0.011193 0.018767 -0.009179 0.002420 0.006759 1.682261 1.374589 -0.069376 0.121169 1.670080 -0.457806 2.002114 -0.000008 36 H 5.064158 9.450949 2.908820 0.165769 0.888644 0.67381406E+01 0.65184803E+02 1.691765 1.643911 -1.570967 2.149734 0.992023 3.927840 11.969555 0.420971 1.504001 -0.661934 0.008333 0.014391 0.001846 0.016732 -0.003644 0.002105 0.004090 -0.002478 -0.019481 -0.008812 0.001345 0.007467 1.695876 1.587658 0.268149 -0.033534 2.103127 0.046164 1.396844 -0.000593 37 H 4.621916 8.332071 3.961861 0.164288 0.862473 0.65853237E+01 0.63300128E+02 1.654798 1.622291 -1.555848 2.156860 0.990902 3.896154 11.809456 0.425174 1.498690 -0.662960 0.001745 -0.003749 0.013860 0.014464 0.000885 -0.002578 -0.002102 0.002763 0.006098 -0.003244 -0.001372 0.004616 1.658841 1.393862 -0.050005 -0.061278 1.479987 -0.187266 2.102673 -0.000035 38 H 3.742936 8.586065 2.649668 0.167289 0.902542 0.67773112E+01 0.64792244E+02 1.637401 1.593186 -1.108982 2.366994 0.997110 3.540971 10.271375 0.456177 1.404451 -0.682371 -0.013459 0.000172 -0.008190 0.015756 -0.001262 0.009050 -0.001547 0.007928 -0.003103 -0.007796 -0.003640 0.011436 1.656609 2.206494 -0.069507 0.229315 1.338042 0.022158 1.425290 -0.000462 39 H 2.197304 3.808407 0.604266 0.160938 1.231049 0.97698797E+01 0.10196561E+03 1.969174 1.877007 -1.597094 2.122159 0.994651 3.952548 11.835238 0.433978 1.352303 -0.691413 -0.012019 -0.010323 0.002641 0.016062 -0.002647 0.003040 -0.001966 -0.002382 -0.009590 -0.004954 -0.000807 0.005762 1.986365 2.314483 0.458125 0.192149 1.816074 0.116896 1.828538 -0.000146 40 H 3.763721 3.937593 0.304661 0.166492 0.984629 0.72580280E+01 0.69310899E+02 1.628655 1.567266 -0.852888 2.485913 0.999599 3.225723 8.810726 0.505388 1.269106 -0.712764 0.010289 -0.009113 -0.001604 0.013838 -0.004821 -0.000972 -0.000372 -0.004996 -0.007448 -0.004669 -0.002006 0.006675 1.633478 1.931236 -0.257720 -0.275392 1.388451 0.164018 1.580749 -0.000097 41 H 2.825631 5.233825 0.231340 0.174023 0.857913 0.63664834E+01 0.59661623E+02 1.563375 1.530731 -0.865680 2.493845 0.998595 3.319041 9.398111 0.473567 1.380160 -0.688328 -0.004897 0.015695 -0.005656 0.017387 -0.003726 -0.000411 -0.003593 -0.010462 0.000269 -0.006830 -0.000985 0.007814 1.568024 1.323965 -0.152513 0.110087 1.710331 -0.357996 1.669777 -0.000548 42 H 4.244245 5.673916 6.121037 0.167456 0.857400 0.63213950E+01 0.60115645E+02 1.648770 1.589416 -1.390559 2.234487 0.993336 3.806211 11.456929 0.429772 1.498627 -0.663290 -0.010833 -0.006174 0.013708 0.018530 -0.002664 0.002756 -0.001059 0.002567 0.013309 -0.005215 -0.000832 0.006047 1.669289 1.598840 0.128120 -0.345719 1.425887 -0.225265 1.983139 -0.000039 43 H 4.732461 6.867239 5.174185 0.156034 0.868274 0.65402051E+01 0.62589899E+02 1.646806 1.604565 -1.375701 2.234742 0.992935 3.841496 11.516517 0.433550 1.476231 -0.667259 -0.002069 0.013163 -0.002959 0.013650 0.000446 -0.000418 -0.001081 -0.003819 -0.006946 -0.002584 -0.000758 0.003342 1.657362 1.379408 0.050373 0.039682 2.187800 -0.157019 1.404877 -0.000027 44 H 5.599400 5.527216 5.282902 0.163356 0.903169 0.68167832E+01 0.65089811E+02 1.622918 1.586410 -1.038508 2.398891 0.997706 3.489141 10.026773 0.463330 1.384466 -0.686656 0.011771 -0.010307 -0.000412 0.015651 -0.008001 -0.000477 -0.000785 0.001526 -0.012015 -0.006377 -0.003664 0.010041 1.636941 2.162016 -0.222057 0.063482 1.405199 -0.023303 1.343609 -0.000179 45 H 1.740831 3.666079 2.964443 0.260190 0.701242 0.45814246E+01 0.40383939E+02 1.460493 1.371931 -1.377534 2.278347 0.998181 3.272470 9.626250 0.451027 1.540619 -0.655717 -0.020237 -0.022268 -0.004818 0.030473 0.007655 -0.006834 0.004077 -0.007311 0.031803 -0.016150 0.003180 0.012970 1.501264 1.776083 0.336750 0.036271 1.456257 -0.048084 1.271453 0.000148 46 H 4.072767 13.171754 11.092957 0.266122 0.638757 0.41827945E+01 0.36196253E+02 1.394654 1.329064 -1.426748 2.263460 0.997845 3.261924 9.641978 0.446943 1.583641 -0.648416 -0.013202 -0.028399 -0.000401 0.031321 0.002784 -0.009880 0.005895 0.006805 -0.009340 -0.013367 0.001689 0.011678 1.413084 1.361504 0.262784 -0.043916 1.642677 -0.031256 1.235072 -0.000507 47 H 3.527657 17.474275 12.434226 0.164917 1.068833 0.79455229E+01 0.79226631E+02 1.839699 1.727568 -1.473972 2.192364 0.994039 3.822013 11.409364 0.436092 1.408573 -0.680276 -0.015314 -0.003957 0.009516 0.018459 -0.000561 -0.004195 0.004742 -0.003880 -0.014418 -0.008376 0.001211 0.007166 1.897314 2.163906 0.007694 -0.590089 1.398221 0.007001 2.129813 -0.000375 48 H 5.096264 17.789575 12.396301 0.159793 0.971684 0.71435641E+01 0.67841736E+02 1.598707 1.541611 -0.872139 2.471034 0.999509 3.250779 8.809817 0.516961 1.247573 -0.716933 0.009657 0.001542 0.008661 0.013063 -0.001276 0.003280 0.002848 -0.003505 -0.011467 -0.006609 0.001977 0.004632 1.604752 1.885664 0.188564 0.321943 1.308554 0.148037 1.620038 -0.000193 49 H 4.189918 18.082982 11.111920 0.164514 0.985909 0.73162332E+01 0.70379660E+02 1.660756 1.597371 -0.876468 2.476250 0.999091 3.329491 9.287413 0.486845 1.307842 -0.703674 -0.004674 0.006178 -0.012488 0.014695 -0.000503 0.002602 -0.000447 -0.011193 0.018767 -0.009179 0.002420 0.006759 1.682263 1.374590 -0.069377 0.121169 1.670081 -0.457807 2.002116 -0.000008 50 H 5.882193 12.444817 9.732727 0.165768 0.888646 0.67381581E+01 0.65185009E+02 1.691767 1.643913 -1.570965 2.149734 0.992023 3.927844 11.969567 0.420971 1.504000 -0.661935 -0.008333 -0.014391 -0.001846 0.016732 -0.003644 0.002105 0.004090 -0.002478 -0.019482 -0.008812 0.001345 0.007467 1.695878 1.587659 0.268150 -0.033534 2.103130 0.046164 1.396845 -0.000593 51 H 6.324435 13.563695 8.679686 0.164288 0.862474 0.65853309E+01 0.63300212E+02 1.654799 1.622292 -1.555847 2.156860 0.990902 3.896155 11.809458 0.425174 1.498689 -0.662960 -0.001745 0.003749 -0.013860 0.014464 0.000885 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3.225730 8.810747 0.505388 1.269106 -0.712764 -0.010290 0.009113 0.001604 0.013838 -0.004821 -0.000972 -0.000372 -0.004996 -0.007448 -0.004669 -0.002006 0.006675 1.633483 1.931242 -0.257722 -0.275393 1.388454 0.164019 1.580752 -0.000097 55 H 8.120720 16.661941 12.410207 0.174012 0.857922 0.63665633E+01 0.59662574E+02 1.563389 1.530743 -0.865693 2.493837 0.998595 3.319066 9.398205 0.473564 1.380165 -0.688327 0.004897 -0.015695 0.005656 0.017388 -0.003726 -0.000411 -0.003594 -0.010463 0.000269 -0.006830 -0.000985 0.007814 1.568038 1.323974 -0.152516 0.110089 1.710346 -0.358001 1.669793 -0.000548 56 H 6.702106 16.221850 6.520510 0.167456 0.857400 0.63213879E+01 0.60115559E+02 1.648769 1.589415 -1.390559 2.234487 0.993336 3.806209 11.456921 0.429772 1.498627 -0.663290 0.010833 0.006174 -0.013708 0.018531 -0.002664 0.002756 -0.001059 0.002567 0.013309 -0.005215 -0.000832 0.006046 1.669288 1.598839 0.128120 -0.345718 1.425886 -0.225264 1.983138 -0.000039 57 H 6.213890 15.028527 7.467362 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0.013843 -0.016211 0.003082 0.013129 1.492984 1.765397 -0.135827 -0.307268 1.352106 0.103316 1.361447 0.000189 74 H 0.424037 17.618068 8.329515 0.265568 0.640804 0.41992764E+01 0.36366213E+02 1.396188 1.330533 -1.423310 2.264130 0.997845 3.264884 9.647065 0.447378 1.580914 -0.648845 -0.013346 0.014151 0.024612 0.031370 -0.009845 0.002551 -0.002231 0.012838 0.008782 -0.013252 0.001693 0.011558 1.414597 1.362960 -0.169716 -0.205836 1.365493 0.192300 1.515338 -0.000235 75 H -0.121073 16.628388 3.932785 0.165385 1.063754 0.78992232E+01 0.78635259E+02 1.832593 1.721596 -1.468525 2.194916 0.993996 3.811063 11.360361 0.437284 1.407049 -0.680588 -0.015850 0.010266 -0.001232 0.018925 -0.003125 0.002567 0.001483 0.007169 0.018271 -0.008177 0.001077 0.007100 1.889637 2.154346 -0.510911 0.286384 1.932744 -0.318227 1.581821 -0.000139 76 H 1.447532 16.437896 3.678690 0.161196 0.967665 0.71085426E+01 0.67438397E+02 1.595577 1.538923 -0.872547 2.471754 0.999533 3.243910 8.791767 0.516767 1.249351 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1.655463 1.622987 -1.568315 2.152321 0.990699 3.899148 11.834708 0.424071 1.502617 -0.662247 -0.001067 -0.013922 0.003186 0.014322 -0.002555 0.000786 -0.000955 -0.002612 -0.010065 -0.003553 -0.001180 0.004732 1.659498 1.394350 -0.028606 0.074097 2.110186 -0.175837 1.473958 -0.000187 80 H 3.554671 16.595533 8.760592 0.167845 0.897627 0.67294196E+01 0.64212221E+02 1.631057 1.587310 -1.103747 2.370306 0.997118 3.527407 10.218039 0.457182 1.404032 -0.682509 0.013771 0.007114 -0.004239 0.016069 0.008429 -0.003337 -0.000343 0.004676 -0.012405 -0.007667 -0.003683 0.011350 1.650040 2.196425 0.231559 -0.054943 1.379292 -0.048645 1.374403 0.000015 81 H 5.100310 15.978084 3.600313 0.160633 1.227517 0.97297731E+01 0.10139551E+03 1.962072 1.870575 -1.575981 2.131000 0.994831 3.939484 11.769432 0.435824 1.348587 -0.692211 0.011846 -0.007737 -0.007106 0.015833 0.004041 0.000685 0.003277 -0.000186 0.000408 -0.004895 -0.000649 0.005544 1.979079 2.305543 -0.062926 -0.490259 1.718187 -0.062900 1.913507 0.000216 82 H 3.533897 16.302142 3.562388 0.164784 0.986552 0.72724446E+01 0.69450614E+02 1.627489 1.566195 -0.853676 2.484080 0.999626 3.227358 8.801894 0.507070 1.264860 -0.713694 -0.010449 -0.003296 -0.009207 0.014311 0.001576 0.004564 0.002988 -0.000697 0.005127 -0.004619 -0.001998 0.006617 1.632269 1.929396 -0.109287 0.360760 1.389609 -0.165042 1.577802 0.000137 83 H 4.471993 17.013753 4.648297 0.172719 0.860184 0.63882622E+01 0.59919672E+02 1.566418 1.533575 -0.864920 2.493662 0.998603 3.325430 9.421894 0.473000 1.380570 -0.688244 0.005002 0.012448 0.010933 0.017306 0.001378 0.003337 0.004101 -0.009883 0.001993 -0.006790 -0.001079 0.007869 1.571075 1.326237 0.172357 0.077317 1.994379 0.197036 1.392608 -0.000268 84 H 3.053312 12.133171 7.974288 0.169560 0.853351 0.62827464E+01 0.59659928E+02 1.644137 1.585040 -1.389711 2.236415 0.993238 3.792733 11.410032 0.430141 1.499554 -0.663150 0.011788 -0.015768 0.001378 0.019735 0.003362 0.001013 -0.002837 -0.003869 -0.008240 -0.005126 -0.000610 0.005736 1.664533 1.594392 -0.362274 0.061768 2.032687 -0.128242 1.366520 -0.000588 85 H 2.565111 13.549828 8.534308 0.155461 0.866761 0.65235447E+01 0.62378997E+02 1.643949 1.601807 -1.366928 2.239168 0.992878 3.834028 11.482375 0.434294 1.474918 -0.667533 0.002075 0.008612 0.010294 0.013581 -0.000457 -0.000247 0.002803 -0.000755 0.003119 -0.002442 -0.000925 0.003367 1.654495 1.376897 0.009296 -0.063121 1.733496 0.416787 1.853091 -0.000216 86 H 1.698166 12.785668 7.428173 0.161317 0.908269 0.68613500E+01 0.65583891E+02 1.624904 1.588233 -1.023537 2.403669 0.997733 3.494342 10.027836 0.464803 1.378637 -0.687782 -0.012026 -0.004895 -0.009188 0.015906 0.003920 0.007081 0.002561 0.005250 -0.002212 -0.006248 -0.003954 0.010202 1.638931 2.165082 0.166565 0.160981 1.380582 0.038488 1.371128 -0.000272 87 H 5.556755 13.862948 4.657146 0.261435 0.696640 0.45425333E+01 0.39943574E+02 1.452613 1.364939 -1.361850 2.286394 0.998256 3.255131 9.553961 0.452895 1.538011 -0.656197 0.020344 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10.580975 -0.187454 29.384771 0.40477371E+03 0.93438987E+04 8.204900 6.645992 -0.461014 1.883623 0.998402 27.774817 79.015486 0.648413 0.409203 -1.069303 -0.045530 0.085596 0.006200 0.097150 -0.022797 0.028190 0.034293 -0.086136 -0.074919 -0.069046 -0.000654 0.069700 9.104725 9.894209 -0.895440 3.179966 8.315078 2.041975 9.104887 -0.000794 170 N 11.975241 16.433569 12.077102 -0.474494 49.808627 0.71853938E+03 0.18820684E+05 11.166907 8.815657 -0.208025 1.929051 0.993780 31.880716 91.352233 0.576542 0.405593 -1.090193 0.005653 -0.017063 0.009362 0.020267 0.034782 -0.006543 0.058829 0.106242 0.047888 -0.100727 0.039552 0.061175 12.408002 9.648978 -2.133154 2.102597 14.320945 -5.151604 13.254083 0.024508 171 N 7.130815 6.844040 0.957218 -0.227582 36.454302 0.55057816E+03 0.13482399E+05 9.152061 7.565413 0.151550 2.064808 0.998679 28.349243 78.350267 0.641624 0.389832 -1.101883 -0.118529 0.050429 0.086982 0.155428 -0.041680 0.004444 0.049570 -0.174672 -0.132236 -0.083098 -0.048562 0.131660 10.366172 11.974653 1.355897 -4.546349 9.383632 0.116248 9.740230 0.020836 172 N 6.557450 7.904452 1.588410 -0.185894 28.825032 0.40277519E+03 0.92747314E+04 8.063673 6.614031 -0.374039 1.915608 0.998306 27.491945 77.797322 0.653080 0.407287 -1.071890 0.023018 -0.086953 -0.040253 0.098544 -0.010684 -0.050584 0.041646 -0.032296 -0.044733 -0.069067 -0.000922 0.069989 8.835329 9.968964 1.216251 -3.420513 9.101050 0.363606 7.435973 -0.003230 173 N 2.820353 4.572343 4.360702 -0.234913 36.690451 0.55951586E+03 0.13745520E+05 9.190820 7.633706 0.213380 2.084972 0.998146 28.408865 78.436302 0.638363 0.390562 -1.102250 0.041137 -0.008995 -0.160559 0.165989 0.049346 0.092647 0.065338 -0.000805 0.107578 -0.087767 -0.058464 0.146231 10.395861 10.749590 3.433970 -1.424219 8.657971 -1.999924 11.780023 0.021156 174 N 2.439207 4.178440 3.116141 -0.189696 29.448010 0.40594532E+03 0.93770318E+04 8.215043 6.655033 -0.456764 1.884351 0.998434 27.805084 79.108360 0.648103 0.409133 -1.069427 0.045983 0.035931 0.076533 0.096243 0.037239 0.005545 0.018402 0.000954 0.195191 -0.070417 0.000388 0.070029 9.116710 9.903107 3.203271 -0.818222 7.147752 -1.368884 10.299272 -0.000069 175 N -1.028890 5.462197 0.564445 -0.474495 49.808688 0.71854046E+03 0.18820720E+05 11.166917 8.815665 -0.208025 1.929051 0.993780 31.880741 91.352334 0.576542 0.405593 -1.090193 -0.005654 0.017064 -0.009361 0.020267 0.034783 -0.006543 0.058829 0.106242 0.047889 -0.100728 0.039552 0.061176 12.408014 9.648986 -2.133155 2.102599 14.320958 -5.151610 13.254097 0.024509 176 N 3.815536 15.051726 11.684329 -0.227582 36.454319 0.55057847E+03 0.13482409E+05 9.152064 7.565416 0.151549 2.064807 0.998679 28.349253 78.350307 0.641623 0.389832 -1.101883 0.118528 -0.050429 -0.086983 0.155428 -0.041681 0.004444 0.049570 -0.174672 -0.132234 -0.083099 -0.048561 0.131660 10.366175 11.974657 1.355898 -4.546351 9.383635 0.116247 9.740234 0.020837 177 N 4.388901 13.991314 11.053137 -0.185894 28.825057 0.40277561E+03 0.92747441E+04 8.063679 6.614035 -0.374041 1.915607 0.998306 27.491965 77.797405 0.653080 0.407288 -1.071889 -0.023019 0.086953 0.040252 0.098544 -0.010684 -0.050584 0.041645 -0.032296 -0.044733 -0.069067 -0.000922 0.069988 8.835335 9.968972 1.216252 -3.420517 9.101055 0.363606 7.435978 -0.003230 178 N 8.125998 17.323423 8.280845 -0.234915 36.690473 0.55951618E+03 0.13745531E+05 9.190827 7.633711 0.213378 2.084971 0.998146 28.408874 78.436359 0.638362 0.390562 -1.102250 -0.041136 0.008994 0.160559 0.165989 0.049346 0.092647 0.065338 -0.000805 0.107577 -0.087767 -0.058463 0.146230 10.395871 10.749602 3.433975 -1.424223 8.657979 -1.999928 11.780033 0.021154 179 N 8.507144 17.717326 9.525406 -0.189695 29.447999 0.40594510E+03 0.93770256E+04 8.215041 6.655031 -0.456765 1.884351 0.998434 27.805080 79.108350 0.648103 0.409133 -1.069427 -0.045983 -0.035931 -0.076533 0.096243 0.037239 0.005544 0.018402 0.000954 0.195191 -0.070417 0.000389 0.070028 9.116708 9.903107 3.203272 -0.818222 7.147751 -1.368884 10.299268 -0.000070 180 N 8.326511 16.839461 5.012626 -0.480496 50.035380 0.72232351E+03 0.18938288E+05 11.178545 8.822000 -0.167082 1.939576 0.993873 31.978790 91.577297 0.578181 0.404049 -1.091601 0.006016 0.014513 0.009740 0.018485 -0.023583 -0.029039 -0.065160 0.099718 0.027224 -0.103603 0.039856 0.063748 12.422621 9.656458 2.892353 0.796787 18.009491 3.045143 9.601915 0.023910 181 N 10.779545 4.705537 6.235822 -0.225582 36.281694 0.54751209E+03 0.13388113E+05 9.126673 7.546817 0.144874 2.064844 0.998472 28.257074 78.030057 0.642119 0.390090 -1.101742 -0.118275 0.050694 -0.088253 0.156037 0.025151 0.032689 0.040885 -0.014636 0.339021 -0.082715 -0.047372 0.130087 10.334120 11.930968 -4.594034 1.095892 9.518950 -0.211560 9.552441 0.020873 182 N 10.206184 4.721962 5.001881 -0.188500 28.866721 0.40353927E+03 0.92952659E+04 8.064835 6.615384 -0.357916 1.919917 0.998465 27.517070 77.840680 0.653844 0.406683 -1.072457 0.024024 0.008286 0.096106 0.099409 -0.038128 0.034976 -0.003408 0.033658 0.147584 -0.068749 -0.000872 0.069620 8.835849 9.967458 -3.570162 0.659484 7.537649 0.536140 9.002441 -0.002286 183 N 6.469131 8.788884 6.501421 -0.212061 35.874546 0.54437750E+03 0.13282178E+05 9.068598 7.541532 0.176399 2.082426 0.997600 27.982768 76.994370 0.640747 0.391787 -1.101391 0.038911 -0.127271 0.087484 0.159265 0.049966 -0.087780 -0.057793 0.011468 0.140002 -0.081718 -0.060135 0.141854 10.246272 10.598079 -2.892035 -2.230350 12.526636 -0.349477 7.614102 0.016735 184 N 6.087972 7.908014 7.464834 -0.191958 29.428941 0.40572799E+03 0.93661598E+04 8.200317 6.645885 -0.427753 1.893845 0.998622 27.746297 78.790061 0.649946 0.408227 -1.070545 0.046018 0.048833 -0.067389 0.095098 -0.014819 -0.034757 -0.052384 -0.058809 0.018790 -0.071483 0.000622 0.070861 9.098217 9.880653 -2.305480 -2.358855 10.674842 -0.677886 6.739155 -0.000094 185 N 2.619840 5.056305 7.628921 -0.480497 50.035412 0.72232391E+03 0.18938303E+05 11.178551 8.822003 -0.167083 1.939575 0.993873 31.978803 91.577356 0.578180 0.404049 -1.091601 -0.006017 -0.014514 -0.009739 0.018485 -0.023583 -0.029039 -0.065160 0.099717 0.027223 -0.103603 0.039856 0.063747 12.422629 9.656461 2.892356 0.796787 18.009507 3.045146 9.601919 0.023910 186 N 0.166806 17.190229 6.405725 -0.225582 36.281686 0.54751187E+03 0.13388107E+05 9.126673 7.546816 0.144873 2.064844 0.998472 28.257070 78.030053 0.642118 0.390090 -1.101741 0.118275 -0.050694 0.088253 0.156037 0.025150 0.032688 0.040885 -0.014635 0.339021 -0.082715 -0.047372 0.130086 10.334120 11.930970 -4.594036 1.095891 9.518950 -0.211559 9.552439 0.020874 187 N 0.740167 17.173804 7.639666 -0.188502 28.866741 0.40353961E+03 0.92952759E+04 8.064839 6.615388 -0.357914 1.919917 0.998465 27.517084 77.840737 0.653844 0.406683 -1.072457 -0.024024 -0.008286 -0.096106 0.099409 -0.038128 0.034976 -0.003407 0.033658 0.147584 -0.068749 -0.000871 0.069620 8.835855 9.967465 -3.570165 0.659484 7.537653 0.536140 9.002446 -0.002287 188 N 4.477220 13.106882 6.140126 -0.212062 35.874586 0.54437828E+03 0.13282204E+05 9.068609 7.541541 0.176395 2.082425 0.997600 27.982792 76.994487 0.640746 0.391788 -1.101391 -0.038909 0.127271 -0.087484 0.159264 0.049966 -0.087780 -0.057793 0.011469 0.140001 -0.081718 -0.060135 0.141853 10.246284 10.598091 -2.892038 -2.230351 12.526652 -0.349480 7.614110 0.016735 189 N 4.858379 13.987752 5.176713 -0.191959 29.428950 0.40572819E+03 0.93661665E+04 8.200322 6.645890 -0.427755 1.893844 0.998622 27.746308 78.790127 0.649946 0.408228 -1.070545 -0.046018 -0.048833 0.067389 0.095098 -0.014819 -0.034757 -0.052383 -0.058810 0.018790 -0.071483 0.000621 0.070861 9.098222 9.880656 -2.305480 -2.358855 10.674852 -0.677888 6.739159 -0.000095 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 10.787691 The total net atomic charge of the unit cell is -0.000006 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= 21178 The rms potential error without charges in kcal/mol is= 9.04865 The rms potential error with partial charges in kcal/mol is= 2.17364 The RRMSE value at monopole order= 0.24022 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.15637 The RRMSE value at monopole order with cloud penetration is= 0.23831 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.59683 The RRMSE value at dipole order= 0.06596 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.60705 The RRMSE value at dipole order with cloud penetration= 0.06709 ****************************************************** 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.