152 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.086200 0.000000 0.000000 }, { 1.799198 10.577979 0.000000 }, { 0.908302 0.035171 19.528456 }] Co 9.576334 7.944044 15.201731 0.979410 Co 3.423865 8.119276 14.119660 0.952314 Co 10.392595 8.051320 11.510072 1.114471 Co 2.689740 7.902377 17.791986 1.118622 Co 2.217366 2.669106 4.326725 0.979412 Co 8.369835 2.493874 5.408796 0.952448 Co 1.401105 2.561830 8.018384 1.114203 Co 9.103960 2.710773 1.736470 1.118721 Co 1.353750 5.306575 9.764228 1.064519 Co 0.000000 0.000000 0.000000 1.048959 Co 0.899599 5.288990 0.000000 1.084029 Co 0.454151 0.017586 9.764228 1.088244 H 10.592897 9.364623 13.474635 0.452047 H 2.438925 6.692510 15.759464 0.463222 H 9.279194 2.802720 16.198854 0.144010 H 1.048125 1.504423 16.575753 0.144982 H 6.236900 8.949193 10.695735 0.152096 H 5.595108 10.407742 10.609810 0.152204 H 7.632286 5.359784 18.751223 0.148533 H 6.845888 6.738846 18.581326 0.147067 H 6.005214 8.852182 8.516360 0.130491 H 4.441298 8.636855 8.774135 0.140026 H 8.290822 9.852526 18.903545 0.102472 H 6.093649 9.169101 0.060538 0.094300 H 7.634880 7.333296 0.943224 0.142619 H 6.119928 6.910666 1.214670 0.129753 H 6.143402 6.719751 9.740794 0.092422 H 4.852110 6.052418 10.404761 0.103199 H 6.937986 9.381764 17.118645 0.136770 H 4.908949 0.376053 17.329552 0.137567 H 7.442604 1.626903 16.450771 0.147301 H 7.771922 1.487972 18.013048 0.139106 H 6.424703 4.895843 11.943604 0.137122 H 6.215405 6.463964 12.201379 0.140222 H 3.682825 3.957502 11.314787 0.138973 H 3.989367 3.800599 12.882922 0.147891 H 1.227021 3.831977 12.685685 0.150084 H 2.095290 2.554924 13.111405 0.143194 H 1.200803 1.248527 6.053821 0.452033 H 9.354775 3.920640 3.768992 0.463245 H 2.514506 7.810430 3.329602 0.144007 H 1.659375 9.108727 2.952703 0.144978 H 5.556800 1.663957 8.832721 0.152094 H 6.198592 0.205408 8.918646 0.152197 H 4.161414 5.253366 0.777233 0.148538 H 4.947812 3.874304 0.947130 0.147070 H 5.788486 1.760968 11.012096 0.130497 H 7.352402 1.976295 10.754321 0.140032 H 3.502878 0.760624 0.624911 0.102469 H 5.700051 1.444049 19.467918 0.094302 H 4.158820 3.279854 18.585232 0.142620 H 5.673772 3.702484 18.313786 0.129754 H 5.650298 3.893399 9.787662 0.092421 H 6.941590 4.560732 9.123695 0.103196 H 4.855714 1.231386 2.409811 0.136771 H 6.884751 10.237097 2.198904 0.137568 H 4.351096 8.986247 3.077685 0.147302 H 4.021778 9.125178 1.515408 0.139109 H 5.368997 5.717307 7.584852 0.137107 H 5.578295 4.149186 7.327077 0.140214 H 8.110875 6.655648 8.213669 0.138974 H 7.804333 6.812551 6.645534 0.147891 H 1.480479 6.781173 6.842771 0.150090 H 9.698410 8.058226 6.417051 0.143198 C 9.427775 2.118528 16.898949 -0.308830 C 7.458574 5.424235 1.677299 0.664442 C 9.909457 2.798835 18.153067 0.696267 C 8.046582 6.028737 11.352087 0.677580 C 5.421166 9.448008 10.437179 -0.319042 C 3.101771 -0.019071 8.205857 0.663765 C 1.565929 2.537583 11.118331 0.703182 C 7.702831 6.339525 18.873862 -0.321433 C 10.146934 10.421229 16.923751 0.692094 C 2.975149 5.550447 12.434940 0.686687 C 5.102778 9.820128 17.947823 0.674827 C 5.196376 9.261209 8.914545 -0.335699 C 7.328134 9.992484 19.086332 -0.148186 C 6.982362 6.594780 0.846949 -0.335209 C 5.814869 5.918803 10.219827 -0.149777 C 8.810907 6.860448 17.969304 0.703676 C 6.574586 10.063045 17.738478 -0.337029 C 8.121661 1.318142 17.102631 -0.322111 C 4.287321 9.002174 11.333535 0.702145 C 6.568559 5.797456 11.561041 -0.338634 C 3.311593 4.092420 12.222861 -0.322192 C 1.958579 3.231692 12.400570 -0.319268 C 2.365925 8.494622 2.629507 -0.308830 C 4.335126 5.188915 17.851157 0.664436 C 1.884243 7.814315 1.375389 0.696263 C 3.747118 4.584413 8.176369 0.677546 C 6.372534 1.165142 9.091277 -0.319034 C 6.892731 0.054242 11.322599 0.663788 C 10.227771 8.075567 8.410125 0.703201 C 4.090869 4.273625 0.654594 -0.321434 C 1.646766 0.191921 2.604705 0.692091 C 8.818551 5.062703 7.093516 0.686675 C 6.690922 0.793022 1.580633 0.674832 C 6.597324 1.351941 10.613911 -0.335699 C 4.465566 0.620666 0.442124 -0.148187 C 4.811338 4.018370 18.681507 -0.335213 C 5.978831 4.694347 9.308629 -0.149779 C 2.982793 3.752702 1.559152 0.703686 C 5.219114 0.550105 1.789978 -0.337029 C 3.672039 9.295008 2.425825 -0.322114 C 7.506379 1.610976 8.194921 0.702132 C 5.225141 4.815694 7.967415 -0.338633 C 8.482107 6.520730 7.305595 -0.322188 C 9.835121 7.381458 7.127886 -0.319269 O 10.599020 8.571249 13.459988 -0.970271 O 7.025267 5.300457 2.843148 -0.555133 O 2.396978 7.461700 15.854763 -0.986604 O 3.833235 0.388657 7.295441 -0.543700 O 9.602843 9.858841 15.949671 -0.550766 O 1.080134 1.381578 11.211677 -0.567429 O 8.558394 7.088440 11.822332 -0.585062 O 3.436199 6.135099 13.437335 -0.540302 O 4.612336 8.712981 17.564089 -0.586066 O 10.011007 6.849621 18.418068 -0.628036 O 4.582555 8.648846 12.495087 -0.553126 O 10.399261 3.964348 18.052495 -0.561440 O 2.666188 0.145563 18.565117 -0.581915 O 8.483765 7.264599 16.834701 -0.562687 O 10.915024 9.830383 17.768161 -0.632346 O 1.647042 3.195704 10.038212 -0.618693 O 2.193677 6.103192 11.578812 -0.632853 O 2.075919 0.644936 8.632163 -0.647672 O 8.343418 4.649004 1.165068 -0.643273 O 3.089466 9.034140 10.875202 -0.630976 O 8.677824 5.141130 10.700813 -0.579541 O 9.805053 2.169311 19.253105 -0.614689 O 1.194680 2.041901 6.068468 -0.970236 O 4.768433 5.312693 16.685308 -0.555132 O 9.396722 3.151450 3.673693 -0.986677 O 7.960465 10.224493 12.233015 -0.543698 O 2.190857 0.754309 3.578785 -0.550730 O 10.713566 9.231572 8.316779 -0.567412 O 3.235306 3.524710 7.706124 -0.585055 O 8.357501 4.478051 6.091121 -0.540302 O 7.181364 1.900169 1.964367 -0.586086 O 1.782693 3.763529 1.110388 -0.628045 O 7.211145 1.964304 7.033369 -0.553176 O 1.394439 6.648802 1.475961 -0.561447 O 9.127512 10.467587 0.963339 -0.581909 O 3.309935 3.348551 2.693755 -0.562691 O 0.878676 0.782767 1.760295 -0.632333 O 10.146658 7.417446 9.490244 -0.618724 O 9.600023 4.509958 7.949644 -0.632812 O 9.717781 9.968214 10.896293 -0.647710 O 3.450282 5.964146 18.363388 -0.643270 O 8.704234 1.579010 8.653254 -0.630950 O 3.115876 5.472020 8.827643 -0.579559 O 1.988647 8.443839 0.275351 -0.614674 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 Co 9.576334 7.944044 15.201731 0.979410 91.214586 0.19820956E+04 0.63196795E+05 15.552406 13.675691 0.437017 2.032724 0.997167 43.984478 115.406641 0.542913 0.353839 -1.194284 -0.039005 0.022769 -0.062319 0.076964 -0.042052 0.002683 -0.005446 0.181544 -0.010222 -0.098572 -0.003308 0.101880 17.477026 13.418431 0.808019 -3.757947 12.062793 -0.611766 26.949854 2.615124 2 Co 3.423865 8.119276 14.119660 0.952314 95.140589 0.20923805E+04 0.67677333E+05 16.038989 14.081151 0.419478 2.015857 0.997602 44.915216 119.012992 0.532889 0.355359 -1.192035 0.044569 -0.036776 0.062696 0.085262 -0.054805 0.010516 -0.012459 0.198867 -0.031112 -0.109261 -0.010819 0.120080 18.088490 13.945489 0.822896 -4.317614 12.237991 -0.778375 28.081990 2.608969 3 Co 10.392595 8.051320 11.510072 1.114471 80.076516 0.15812412E+04 0.47944544E+05 15.415830 13.185678 0.465992 2.059455 0.994439 42.750389 111.630672 0.489922 0.412323 -1.142345 -0.016061 0.006666 0.009302 0.019721 -0.027866 -0.085296 0.059228 0.073789 0.095363 -0.086950 -0.046017 0.132966 17.477658 15.133886 1.329381 1.162558 19.575502 0.577438 17.723587 2.924226 4 Co 2.689740 7.902377 17.791986 1.118622 80.710549 0.15787936E+04 0.47854066E+05 15.499851 13.181667 0.469296 2.061733 0.994580 42.653113 111.374987 0.489628 0.412712 -1.142022 0.015316 -0.014561 -0.005206 0.021765 -0.026521 -0.058591 0.066863 0.102662 0.166693 -0.106714 -0.017470 0.124184 17.598376 15.197207 1.241837 1.353718 19.503088 0.739541 18.094833 2.919986 5 Co 2.217366 2.669106 4.326725 0.979412 91.212793 0.19820577E+04 0.63195234E+05 15.552149 13.675516 0.437005 2.032728 0.997166 43.984288 115.405525 0.542920 0.353836 -1.194287 0.039020 -0.022723 0.062349 0.076982 -0.042002 0.002761 -0.005213 0.181104 -0.009844 -0.098391 -0.003208 0.101599 17.476687 13.418230 0.807989 -3.757765 12.062639 -0.611735 26.949191 2.615038 6 Co 8.369835 2.493874 5.408796 0.952448 95.135084 0.20922097E+04 0.67670019E+05 16.037840 14.080120 0.419728 2.015943 0.997601 44.915168 119.008933 0.532937 0.355336 -1.192062 -0.044546 0.036795 -0.062713 0.085271 -0.054779 0.010534 -0.012344 0.198653 -0.030949 -0.109160 -0.010787 0.119947 18.087214 13.944485 0.822857 -4.317450 12.237205 -0.778370 28.079951 2.609192 7 Co 1.401105 2.561830 8.018384 1.114203 80.065054 0.15809819E+04 0.47936015E+05 15.416318 13.186147 0.465622 2.059310 0.994444 42.748893 111.635848 0.489814 0.412420 -1.142247 0.016066 -0.006673 -0.009305 0.019729 -0.027953 -0.085236 0.059309 0.073954 0.095207 -0.087017 -0.045979 0.132995 17.478173 15.134306 1.329417 1.162598 19.576110 0.577466 17.724103 2.923500 8 Co 9.103960 2.710773 1.736470 1.118721 80.710518 0.15787856E+04 0.47853551E+05 15.499547 13.181396 0.469363 2.061767 0.994579 42.652624 111.371789 0.489648 0.412697 -1.142037 -0.015316 0.014562 0.005208 0.021766 -0.026723 -0.058656 0.066869 0.102452 0.166293 -0.106597 -0.017642 0.124239 17.598039 15.196967 1.241839 1.353689 19.502676 0.739539 18.094473 2.920109 9 Co 1.353750 5.306575 9.764228 1.064519 72.568553 0.14753217E+04 0.44008876E+05 14.353548 12.728346 0.579923 2.087922 0.993594 43.257330 112.408105 0.498614 0.411802 -1.141548 -0.000000 0.000001 -0.000000 0.000001 0.042957 -0.007154 0.015121 0.114583 0.021816 -0.078461 0.010422 0.068040 15.835850 16.217579 -0.547285 -0.147983 17.061825 1.947110 14.228145 2.913623 10 Co 0.000000 0.000000 0.000000 1.048959 71.792466 0.14514050E+04 0.43161636E+05 14.304099 12.660033 0.565066 2.081902 0.993081 43.485777 113.192735 0.497376 0.414107 -1.138828 -0.000002 0.000000 -0.000003 0.000004 0.051048 -0.003033 0.020500 0.127101 0.042399 -0.092466 0.017751 0.074715 15.789831 16.222850 -0.263230 0.007600 16.951635 2.172454 14.195008 2.898326 11 Co 0.899599 5.288990 0.000000 1.084029 71.528830 0.14505716E+04 0.43080329E+05 14.239175 12.622321 0.603680 2.100982 0.993569 42.849538 111.039200 0.500721 0.411880 -1.141696 0.000001 0.000001 -0.000001 0.000002 0.023934 -0.014716 -0.023740 -0.033898 0.458652 -0.105788 -0.050918 0.156707 15.748786 15.106017 0.326053 -0.023765 19.457265 -2.025494 12.683075 2.915751 12 Co 0.454151 0.017586 9.764228 1.088244 74.634142 0.14708713E+04 0.43787296E+05 14.578209 12.667304 0.612828 2.105426 0.993492 42.696210 110.378356 0.502930 0.409096 -1.144886 -0.000002 -0.000000 0.000002 0.000003 0.038058 -0.002962 -0.030079 -0.039346 0.449537 -0.118427 -0.036026 0.154453 16.321447 16.308897 1.353696 -0.290742 19.846359 -2.531303 12.809083 2.920312 13 H 10.592897 9.364623 13.474635 0.452047 0.338644 0.20267768E+01 0.14790211E+02 0.975681 0.979186 -1.379373 2.447867 0.999861 2.118712 5.955180 0.473131 1.774010 -0.623580 -0.003301 0.032540 -0.001627 0.032748 0.001261 -0.000689 -0.000842 -0.024549 -0.023183 -0.008855 -0.007380 0.016235 0.975023 0.888911 -0.019200 -0.002618 1.047337 -0.001710 0.988820 0.000731 14 H 2.438925 6.692510 15.759464 0.463222 0.314895 0.18380070E+01 0.13122869E+02 0.938572 0.939828 -1.430383 2.430374 0.999869 2.075116 5.818434 0.476040 1.802109 -0.619524 0.002104 -0.030131 -0.000509 0.030209 0.003584 -0.000693 0.000105 -0.021584 -0.018113 -0.008548 -0.005842 0.014390 0.939865 0.859489 -0.026429 -0.009189 1.001804 0.015371 0.958302 0.000757 15 H 9.279194 2.802720 16.198854 0.144010 0.966596 0.70698787E+01 0.65893975E+02 1.498380 1.461400 -0.712207 2.543948 0.999884 3.028312 7.712001 0.580116 1.132810 -0.746411 -0.010552 0.019982 -0.017562 0.028619 -0.000778 0.005258 -0.006320 -0.002773 -0.001365 -0.007965 -0.000782 0.008747 1.502009 1.260393 -0.027082 0.056291 1.603520 -0.337554 1.642114 0.000584 16 H 1.048125 1.504423 16.575753 0.144982 1.061553 0.84811386E+01 0.84141406E+02 1.705641 1.691187 -0.861687 2.473950 0.998953 3.379536 9.384907 0.488191 1.264621 -0.713947 0.018068 -0.022120 -0.009462 0.030087 -0.003949 -0.003545 0.007403 0.007757 -0.028977 -0.013549 0.001270 0.012279 1.696682 1.765689 -0.293303 -0.154937 1.786544 0.147717 1.537813 -0.000183 17 H 6.236900 8.949193 10.695735 0.152096 0.894946 0.66343910E+01 0.63181301E+02 1.635597 1.583374 -1.083129 2.381139 0.995265 3.574531 10.398333 0.453859 1.417089 -0.679848 0.026758 -0.015851 0.007251 0.031934 -0.008630 -0.001881 -0.005974 0.009552 -0.000286 -0.012773 0.002624 0.010150 1.666478 1.966432 -0.307401 0.150008 1.681880 -0.095647 1.351124 0.000348 18 H 5.595108 10.407742 10.609810 0.152204 0.922159 0.70511767E+01 0.67700455E+02 1.630006 1.602220 -0.931878 2.452543 0.996618 3.449169 9.844500 0.467264 1.365256 -0.691083 0.008454 0.030101 -0.002025 0.031331 0.004166 -0.003979 0.001405 -0.024769 -0.005999 -0.013561 -0.000541 0.014102 1.646538 1.514017 0.170678 0.016507 2.091930 0.039979 1.333669 -0.000410 19 H 7.632286 5.359784 18.751223 0.148533 0.926931 0.70726540E+01 0.67859125E+02 1.624290 1.595505 -0.885011 2.468058 0.997365 3.453894 9.807629 0.472971 1.349725 -0.694075 -0.004853 -0.029721 0.004596 0.030464 0.002895 -0.003170 0.002923 -0.024516 -0.000987 -0.013380 0.000129 0.013250 1.640136 1.483537 0.104245 0.000229 2.115370 0.022819 1.321502 -0.000409 20 H 6.845888 6.738846 18.581326 0.147067 0.884536 0.65251264E+01 0.61701294E+02 1.606140 1.557733 -0.985784 2.426655 0.996087 3.500507 10.049774 0.464486 1.394532 -0.684594 -0.027212 0.014581 -0.006255 0.031499 -0.005898 -0.000200 -0.004275 0.010805 -0.003873 -0.009361 0.000460 0.008901 1.631635 1.989258 -0.236663 0.164439 1.556462 -0.101003 1.349186 0.000373 21 H 6.005214 8.852182 8.516360 0.130491 1.024854 0.77623131E+01 0.75622170E+02 1.682762 1.628798 -0.916970 2.438546 0.998286 3.470606 9.674791 0.490539 1.281665 -0.708752 0.023236 -0.006373 -0.008725 0.025625 -0.006136 -0.001648 0.004854 0.017366 0.001679 -0.012282 0.001001 0.011281 1.705837 1.984774 -0.321372 -0.245704 1.675082 0.097388 1.457655 0.000608 22 H 4.441298 8.636855 8.774135 0.140026 1.051217 0.83449028E+01 0.83460480E+02 1.762635 1.730512 -1.067314 2.373118 0.996082 3.662437 10.623898 0.455080 1.345734 -0.694471 -0.023390 -0.019839 -0.000097 0.030670 0.012275 0.005736 0.000906 0.000888 0.008205 -0.014337 0.001163 0.013174 1.772154 1.976243 0.364320 0.051291 1.897264 0.029425 1.442955 -0.000253 23 H 8.290822 9.852526 18.903545 0.102472 0.942664 0.71208840E+01 0.68839720E+02 1.664339 1.616332 -1.061750 2.357532 0.994000 3.829610 11.126303 0.460514 1.375809 -0.686732 0.033028 -0.002466 -0.006280 0.033710 -0.005254 -0.003922 0.003243 0.009390 -0.007338 -0.006563 -0.003627 0.010190 1.698044 2.277491 -0.066391 -0.157425 1.429184 0.046810 1.387457 0.000036 24 H 6.093649 9.169101 0.060538 0.094300 0.929330 0.72373954E+01 0.69775198E+02 1.610092 1.598540 -0.874778 2.446620 0.996273 3.697101 10.491395 0.479834 1.324025 -0.698073 -0.012208 -0.021553 0.012438 0.027717 0.005958 -0.000234 -0.001272 -0.011860 0.000262 -0.008458 -0.000093 0.008551 1.612331 1.474466 0.160025 -0.107821 1.933267 -0.229159 1.429261 0.000086 25 H 7.634880 7.333296 0.943224 0.142619 1.016766 0.80417125E+01 0.79837150E+02 1.737559 1.709476 -1.061955 2.380190 0.995521 3.648154 10.608348 0.452732 1.362726 -0.690998 0.022585 0.022298 -0.001471 0.031772 0.013490 0.004143 0.002306 -0.002508 0.005363 -0.014587 0.000306 0.014282 1.746663 1.823455 0.352051 0.021088 2.000006 -0.003549 1.416529 -0.000212 26 H 6.119928 6.910666 1.214670 0.129753 1.031421 0.78827041E+01 0.77404623E+02 1.714213 1.660321 -0.978900 2.408344 0.997581 3.570304 10.125490 0.475635 1.311416 -0.701844 -0.024580 0.004110 0.008110 0.026207 -0.005440 -0.002932 0.003308 0.020597 -0.001918 -0.011913 -0.001048 0.012961 1.737005 2.125683 -0.253179 -0.237140 1.619052 0.060702 1.466281 0.000567 27 H 6.143402 6.719751 9.740794 0.092422 0.941019 0.73254391E+01 0.70899521E+02 1.628286 1.611693 -0.908567 2.429981 0.995907 3.739556 10.662823 0.475920 1.329726 -0.696717 0.011709 0.022817 -0.012157 0.028381 0.005755 0.000237 -0.002556 -0.009982 -0.002855 -0.007407 -0.001210 0.008617 1.635194 1.482755 0.162896 -0.104603 1.986177 -0.215335 1.436651 0.000074 28 H 4.852110 6.052418 10.404761 0.103199 0.940868 0.71061219E+01 0.68734316E+02 1.668923 1.620022 -1.091927 2.344755 0.993530 3.847662 11.220631 0.457220 1.384970 -0.684866 -0.032925 0.002517 0.005855 0.033536 -0.005616 -0.004552 0.003370 0.009321 -0.005972 -0.006760 -0.003971 0.010731 1.704453 2.279873 -0.057802 -0.154453 1.436723 0.043731 1.396762 0.000124 29 H 6.937986 9.381764 17.118645 0.136770 1.142447 0.89792152E+01 0.91236620E+02 1.843896 1.778320 -1.272403 2.274343 0.994517 3.724990 10.802808 0.456418 1.320726 -0.699478 0.008318 -0.021880 -0.014488 0.027529 -0.001907 0.001518 0.005570 -0.003293 0.018108 -0.006919 -0.002116 0.009036 1.864778 1.823207 -0.289031 -0.249281 1.935838 0.378898 1.835291 0.000518 30 H 4.908949 0.376053 17.329552 0.137567 1.062354 0.84082514E+01 0.82919817E+02 1.684079 1.666254 -0.690986 2.548030 0.999679 3.322960 9.085631 0.501586 1.238249 -0.720477 0.005096 0.021977 -0.005635 0.023253 -0.000394 0.002695 -0.006383 -0.008466 -0.001489 -0.006561 -0.002548 0.009109 1.674895 1.519040 0.124806 -0.054294 1.984121 -0.232393 1.521524 0.000359 31 H 7.442604 1.626903 16.450771 0.147301 1.018411 0.77241625E+01 0.74179562E+02 1.609010 1.575621 -0.692910 2.560449 0.999921 3.120520 8.274922 0.529163 1.205267 -0.729218 -0.014692 0.010420 -0.022189 0.028579 -0.000005 0.006944 -0.004426 0.001090 0.002472 -0.007944 -0.000642 0.008586 1.607605 1.716776 -0.128520 0.289123 1.447839 -0.141197 1.658201 0.000563 32 H 7.771922 1.487972 18.013048 0.139106 0.930086 0.71679041E+01 0.69458874E+02 1.659544 1.629971 -1.169054 2.325505 0.995209 3.699352 10.786206 0.454749 1.389949 -0.684481 -0.006936 0.010026 0.026759 0.029406 0.004055 -0.010115 0.003467 -0.009117 0.019180 -0.014711 0.002894 0.011817 1.669920 1.618765 0.004320 -0.272628 1.448802 0.131356 1.942192 -0.000027 33 H 6.424703 4.895843 11.943604 0.137122 1.066283 0.84315970E+01 0.83268676E+02 1.692236 1.671459 -0.724035 2.533024 0.999500 3.343333 9.169769 0.499139 1.242548 -0.719326 -0.004798 -0.021299 0.005182 0.022439 -0.000826 0.002414 -0.006085 -0.008789 -0.000333 -0.005999 -0.002989 0.008988 1.686417 1.531355 0.141336 -0.055408 2.010619 -0.222059 1.517278 0.000202 34 H 6.215405 6.463964 12.201379 0.140222 1.120895 0.87921957E+01 0.88888783E+02 1.827290 1.765946 -1.198926 2.313837 0.995164 3.655917 10.584180 0.455478 1.330113 -0.698073 -0.008650 0.021732 0.015795 0.028224 -0.001960 0.000919 0.005658 -0.004082 0.015499 -0.006498 -0.002155 0.008654 1.846379 1.786520 -0.256569 -0.235402 1.902322 0.373519 1.850295 0.000490 35 H 3.682825 3.957502 11.314787 0.138973 0.946695 0.73077280E+01 0.71263669E+02 1.686770 1.651598 -1.237191 2.293045 0.994295 3.763715 11.062848 0.448707 1.399773 -0.682250 0.008756 -0.007439 -0.026102 0.028518 0.003439 -0.010029 0.003040 -0.007871 0.020409 -0.013915 0.001796 0.012119 1.701898 1.665014 0.013036 -0.301282 1.458939 0.114888 1.981741 0.000101 36 H 3.989367 3.800599 12.882922 0.147891 1.024174 0.77641538E+01 0.74668216E+02 1.613701 1.578624 -0.683647 2.561802 0.999949 3.136175 8.325278 0.529139 1.203635 -0.729384 0.016551 -0.008078 0.023380 0.029763 -0.000798 0.007728 -0.003537 0.001511 0.002689 -0.007727 -0.001546 0.009273 1.614546 1.713332 -0.124004 0.287204 1.439169 -0.139132 1.691135 0.000529 37 H 1.227021 3.831977 12.685685 0.150084 1.036840 0.82370562E+01 0.81129038E+02 1.678386 1.666374 -0.875930 2.471280 0.998922 3.344253 9.254632 0.491923 1.264167 -0.713980 -0.019919 0.021022 0.009672 0.030533 -0.004591 -0.003894 0.007693 0.008147 -0.027205 -0.013420 0.000497 0.012924 1.669337 1.749826 -0.290458 -0.128052 1.758999 0.120454 1.499186 -0.000194 38 H 2.095290 2.554924 13.111405 0.143194 0.984906 0.72488000E+01 0.68051424E+02 1.522521 1.484190 -0.764883 2.517942 0.999766 3.063241 7.854177 0.572520 1.139579 -0.744574 0.008843 -0.019156 0.017546 0.027441 -0.001227 0.005446 -0.005524 -0.003460 0.001155 -0.007287 -0.001353 0.008640 1.526524 1.276090 -0.030678 0.061231 1.612690 -0.339899 1.690792 0.000586 39 H 1.200803 1.248527 6.053821 0.452033 0.338662 0.20269190E+01 0.14791509E+02 0.975715 0.979220 -1.379361 2.447864 0.999861 2.118782 5.955430 0.473124 1.774008 -0.623580 0.003304 -0.032540 0.001630 0.032748 0.001261 -0.000688 -0.000842 -0.024550 -0.023183 -0.008854 -0.007381 0.016235 0.975056 0.888938 -0.019201 -0.002618 1.047379 -0.001710 0.988852 0.000729 40 H 9.354775 3.920640 3.768992 0.463245 0.314887 0.18379475E+01 0.13122379E+02 0.938564 0.939820 -1.430433 2.430360 0.999869 2.075104 5.818445 0.476035 1.802136 -0.619520 -0.002102 0.030132 0.000509 0.030210 0.003585 -0.000693 0.000104 -0.021582 -0.018112 -0.008548 -0.005842 0.014390 0.939857 0.859484 -0.026428 -0.009189 1.001791 0.015370 0.958296 0.000757 41 H 2.514506 7.810430 3.329602 0.144007 0.966588 0.70697965E+01 0.65892988E+02 1.498370 1.461390 -0.712208 2.543949 0.999884 3.028294 7.711931 0.580119 1.132809 -0.746412 0.010552 -0.019983 0.017562 0.028620 -0.000778 0.005258 -0.006321 -0.002774 -0.001366 -0.007965 -0.000782 0.008747 1.501999 1.260385 -0.027082 0.056291 1.603510 -0.337551 1.642102 0.000581 42 H 1.659375 9.108727 2.952703 0.144978 1.061573 0.84813420E+01 0.84143919E+02 1.705661 1.691206 -0.861708 2.473938 0.998953 3.379572 9.385031 0.488189 1.264619 -0.713948 -0.018068 0.022119 0.009462 0.030087 -0.003949 -0.003545 0.007403 0.007758 -0.028978 -0.013549 0.001271 0.012279 1.696702 1.765709 -0.293309 -0.154940 1.786566 0.147720 1.537830 -0.000185 43 H 5.556800 1.663957 8.832721 0.152094 0.894933 0.66342617E+01 0.63179774E+02 1.635585 1.583362 -1.083126 2.381145 0.995265 3.574491 10.398199 0.453859 1.417096 -0.679847 -0.026757 0.015853 -0.007255 0.031936 -0.008630 -0.001881 -0.005974 0.009551 -0.000283 -0.012773 0.002624 0.010149 1.666466 1.966414 -0.307398 0.150006 1.681869 -0.095647 1.351115 0.000347 44 H 6.198592 0.205408 8.918646 0.152197 0.922172 0.70512944E+01 0.67701817E+02 1.630016 1.602229 -0.931858 2.452547 0.996618 3.449194 9.844564 0.467265 1.365248 -0.691084 -0.008454 -0.030099 0.002023 0.031329 0.004165 -0.003978 0.001404 -0.024769 -0.005996 -0.013561 -0.000540 0.014101 1.646549 1.514026 0.170681 0.016507 2.091945 0.039979 1.333675 -0.000411 45 H 4.161414 5.253366 0.777233 0.148538 0.926927 0.70726165E+01 0.67858674E+02 1.624284 1.595500 -0.885014 2.468058 0.997365 3.453883 9.807591 0.472972 1.349724 -0.694076 0.004853 0.029722 -0.004597 0.030464 0.002895 -0.003170 0.002923 -0.024516 -0.000987 -0.013380 0.000129 0.013251 1.640131 1.483533 0.104244 0.000229 2.115361 0.022819 1.321499 -0.000410 46 H 4.947812 3.874304 0.947130 0.147070 0.884541 0.65251681E+01 0.61701769E+02 1.606142 1.557735 -0.985774 2.426658 0.996087 3.500516 10.049797 0.464487 1.394526 -0.684595 0.027212 -0.014581 0.006254 0.031499 -0.005898 -0.000200 -0.004275 0.010805 -0.003875 -0.009362 0.000460 0.008901 1.631637 1.989261 -0.236663 0.164440 1.556463 -0.101003 1.349187 0.000374 47 H 5.788486 1.760968 11.012096 0.130497 1.024836 0.77621326E+01 0.75619911E+02 1.682737 1.628775 -0.916946 2.438559 0.998286 3.470561 9.674608 0.490545 1.281658 -0.708754 -0.023237 0.006374 0.008723 0.025626 -0.006137 -0.001648 0.004852 0.017366 0.001678 -0.012281 0.001000 0.011282 1.705811 1.984741 -0.321365 -0.245698 1.675057 0.097386 1.457635 0.000609 48 H 7.352402 1.976295 10.754321 0.140032 1.051206 0.83447960E+01 0.83459138E+02 1.762622 1.730500 -1.067317 2.373119 0.996083 3.662410 10.623800 0.455081 1.345733 -0.694471 0.023390 0.019840 0.000095 0.030671 0.012276 0.005737 0.000905 0.000886 0.008201 -0.014336 0.001162 0.013174 1.772141 1.976226 0.364316 0.051291 1.897252 0.029425 1.442946 -0.000252 49 H 3.502878 0.760624 0.624911 0.102469 0.942676 0.71210023E+01 0.68841151E+02 1.664352 1.616344 -1.061763 2.357523 0.994000 3.829647 11.126434 0.460513 1.375807 -0.686732 -0.033027 0.002465 0.006279 0.033709 -0.005254 -0.003922 0.003243 0.009390 -0.007337 -0.006563 -0.003627 0.010190 1.698058 2.277514 -0.066392 -0.157427 1.429194 0.046810 1.387467 0.000036 50 H 5.700051 1.444049 19.467918 0.094302 0.929329 0.72373924E+01 0.69775184E+02 1.610093 1.598541 -0.874787 2.446616 0.996273 3.697105 10.491418 0.479833 1.324027 -0.698073 0.012209 0.021552 -0.012439 0.027718 0.005958 -0.000234 -0.001272 -0.011860 0.000263 -0.008458 -0.000093 0.008551 1.612332 1.474467 0.160026 -0.107821 1.933267 -0.229159 1.429262 0.000087 51 H 4.158820 3.279854 18.585232 0.142620 1.016772 0.80417781E+01 0.79837970E+02 1.737565 1.709482 -1.061955 2.380188 0.995521 3.648171 10.608411 0.452731 1.362725 -0.690998 -0.022585 -0.022297 0.001470 0.031771 0.013490 0.004143 0.002307 -0.002508 0.005364 -0.014587 0.000306 0.014282 1.746670 1.823462 0.352052 0.021087 2.000013 -0.003549 1.416534 -0.000211 52 H 5.673772 3.702484 18.313786 0.129754 1.031430 0.78828020E+01 0.77405856E+02 1.714225 1.660333 -0.978915 2.408335 0.997581 3.570332 10.125601 0.475633 1.311417 -0.701843 0.024579 -0.004109 -0.008110 0.026207 -0.005440 -0.002932 0.003309 0.020597 -0.001919 -0.011913 -0.001048 0.012961 1.737017 2.125699 -0.253181 -0.237142 1.619063 0.060702 1.466290 0.000568 53 H 5.650298 3.893399 9.787662 0.092421 0.941014 0.73253878E+01 0.70898871E+02 1.628279 1.611686 -0.908547 2.429991 0.995907 3.739535 10.662737 0.475922 1.329724 -0.696718 -0.011709 -0.022818 0.012154 0.028381 0.005754 0.000236 -0.002555 -0.009983 -0.002856 -0.007407 -0.001210 0.008617 1.635187 1.482749 0.162896 -0.104603 1.986168 -0.215334 1.436645 0.000074 54 H 6.941590 4.560732 9.123695 0.103196 0.940867 0.71061059E+01 0.68734102E+02 1.668920 1.620019 -1.091919 2.344759 0.993530 3.847650 11.220580 0.457220 1.384969 -0.684866 0.032924 -0.002519 -0.005858 0.033536 -0.005617 -0.004552 0.003371 0.009320 -0.005973 -0.006760 -0.003971 0.010731 1.704450 2.279868 -0.057802 -0.154452 1.436721 0.043731 1.396760 0.000123 55 H 4.855714 1.231386 2.409811 0.136771 1.142461 0.89793824E+01 0.91238964E+02 1.843929 1.778350 -1.272391 2.274347 0.994517 3.725043 10.803085 0.456407 1.320747 -0.699473 -0.008318 0.021880 0.014487 0.027528 -0.001907 0.001517 0.005569 -0.003294 0.018106 -0.006919 -0.002116 0.009034 1.864812 1.823242 -0.289039 -0.249288 1.935872 0.378908 1.835324 0.000518 56 H 6.884751 10.237097 2.198904 0.137568 1.062349 0.84081952E+01 0.82919156E+02 1.684076 1.666251 -0.690989 2.548030 0.999679 3.322951 9.085612 0.501585 1.238253 -0.720476 -0.005096 -0.021978 0.005635 0.023254 -0.000394 0.002694 -0.006383 -0.008467 -0.001489 -0.006561 -0.002549 0.009110 1.674893 1.519038 0.124806 -0.054293 1.984119 -0.232392 1.521521 0.000356 57 H 4.351096 8.986247 3.077685 0.147302 1.018387 0.77239231E+01 0.74176657E+02 1.608983 1.575596 -0.692898 2.560457 0.999921 3.120474 8.274755 0.529168 1.205266 -0.729219 0.014693 -0.010421 0.022189 0.028580 -0.000005 0.006944 -0.004426 0.001090 0.002473 -0.007944 -0.000642 0.008586 1.607579 1.716746 -0.128517 0.289116 1.447816 -0.141193 1.658174 0.000559 58 H 4.021778 9.125178 1.515408 0.139109 0.930081 0.71678515E+01 0.69458234E+02 1.659538 1.629965 -1.169053 2.325507 0.995209 3.699335 10.786145 0.454750 1.389948 -0.684481 0.006937 -0.010027 -0.026759 0.029406 0.004054 -0.010116 0.003467 -0.009118 0.019179 -0.014711 0.002895 0.011817 1.669913 1.618760 0.004320 -0.272626 1.448797 0.131355 1.942183 -0.000028 59 H 5.368997 5.717307 7.584852 0.137107 1.066313 0.84318955E+01 0.83272302E+02 1.692263 1.671485 -0.724031 2.533018 0.999499 3.343389 9.169939 0.499137 1.242542 -0.719327 0.004796 0.021298 -0.005182 0.022438 -0.000826 0.002415 -0.006084 -0.008789 -0.000332 -0.005999 -0.002989 0.008988 1.686444 1.531378 0.141339 -0.055409 2.010655 -0.222065 1.517300 0.000199 60 H 5.578295 4.149186 7.327077 0.140214 1.120907 0.87923235E+01 0.88890467E+02 1.827312 1.765965 -1.198963 2.313821 0.995164 3.655945 10.584311 0.455473 1.330123 -0.698071 0.008650 -0.021734 -0.015795 0.028226 -0.001962 0.000919 0.005657 -0.004083 0.015498 -0.006500 -0.002153 0.008653 1.846401 1.786540 -0.256576 -0.235407 1.902347 0.373528 1.850317 0.000488 61 H 8.110875 6.655648 8.213669 0.138974 0.946693 0.73077036E+01 0.71263377E+02 1.686767 1.651596 -1.237189 2.293046 0.994294 3.763712 11.062838 0.448707 1.399773 -0.682250 -0.008756 0.007439 0.026101 0.028518 0.003440 -0.010028 0.003041 -0.007870 0.020410 -0.013914 0.001795 0.012119 1.701895 1.665011 0.013036 -0.301281 1.458936 0.114889 1.981739 0.000102 62 H 7.804333 6.812551 6.645534 0.147891 1.024169 0.77641030E+01 0.74667604E+02 1.613696 1.578620 -0.683642 2.561805 0.999949 3.136164 8.325241 0.529139 1.203635 -0.729384 -0.016552 0.008078 -0.023380 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-0.105977 -0.045926 -0.029685 0.075611 12.459679 8.766358 -0.539243 -0.045684 8.736635 0.151272 19.876043 0.092524 134 O 7.960465 10.224493 12.233015 -0.543698 27.846912 0.43379158E+03 0.98547461E+04 7.079348 6.319605 0.951460 2.353191 0.999154 26.880688 68.039952 0.780929 0.345247 -1.153511 0.005965 -0.031947 -0.009579 0.033881 0.090667 0.008393 0.019114 0.075637 0.119636 -0.118982 0.033768 0.085214 7.377003 7.947872 1.048413 -2.357061 5.872133 -1.657533 8.311003 0.013188 135 O 2.190857 0.754309 3.578785 -0.550730 32.764562 0.48713204E+03 0.11383662E+05 7.967702 6.714763 0.903151 2.353994 0.998444 26.741056 68.484298 0.755135 0.347093 -1.152824 -0.009255 -0.003819 -0.019721 0.022117 0.040884 -0.029744 0.023965 0.075239 0.081623 -0.080127 0.023158 0.056969 8.751358 6.104473 1.245424 1.995693 8.836407 4.250653 11.313194 0.037173 136 O 10.713566 9.231572 8.316779 -0.567412 36.076270 0.51979475E+03 0.12348036E+05 8.541424 6.966348 0.621983 2.251253 0.998674 27.237661 70.375798 0.736428 0.350114 -1.150106 0.005049 -0.021475 0.011211 0.024746 -0.001093 -0.026721 0.001058 0.006202 -0.242605 -0.086370 0.037199 0.049171 9.703438 6.849373 3.926660 0.494073 16.163833 0.801191 6.097108 0.041679 137 O 3.235306 3.524710 7.706124 -0.585055 38.974569 0.60454402E+03 0.14950598E+05 9.090693 7.610757 0.338126 2.141451 0.997928 28.460084 75.631526 0.689313 0.359302 -1.139882 0.017930 0.009703 0.013222 0.024299 0.023482 0.046626 -0.017438 -0.064137 0.012650 -0.073643 0.034880 0.038763 10.054503 11.105882 4.690726 1.760323 11.986216 2.860540 7.071412 0.050778 138 O 8.357501 4.478051 6.091121 -0.540302 33.733188 0.49876886E+03 0.11719514E+05 8.144047 6.810654 0.873711 2.348008 0.998236 26.646757 68.332854 0.747457 0.348746 -1.151955 0.008198 0.005997 0.009387 0.013831 0.046142 -0.028726 0.023756 0.063175 0.084850 -0.081058 0.026799 0.054259 9.021562 5.855189 1.010262 1.815460 9.013276 4.417455 12.196220 0.037973 139 O 7.181364 1.900169 1.964367 -0.586086 38.266631 0.59834800E+03 0.14754011E+05 8.967878 7.564365 0.390014 2.161190 0.997575 28.348535 75.136518 0.692672 0.358610 -1.140840 -0.023455 -0.001564 -0.019412 0.030486 0.030182 0.040819 -0.014300 -0.076880 0.017828 -0.074965 0.029062 0.045903 9.858573 10.965567 4.551823 1.473315 12.020533 2.513331 6.589617 0.049132 140 O 1.782693 3.763529 1.110388 -0.628045 45.234299 0.73953323E+03 0.19289487E+05 10.101113 8.470429 -0.071206 1.998606 0.997269 29.850340 82.236551 0.645444 0.363818 -1.133062 0.032571 -0.011971 0.005537 0.035140 -0.026454 0.019427 0.050004 -0.000156 -0.080871 -0.071968 0.020553 0.051414 11.149474 16.543573 -0.214766 1.881619 8.953906 -1.965701 7.950944 0.055192 141 O 7.211145 1.964304 7.033369 -0.553176 33.737091 0.51282090E+03 0.12181352E+05 8.230703 6.965975 0.550148 2.229914 0.997554 27.393686 71.541488 0.726686 0.354837 -1.142490 -0.020580 0.006787 0.034118 0.040418 -0.004874 0.018610 -0.011670 -0.095336 0.045508 -0.059906 0.013841 0.046065 8.963736 6.883125 0.136568 -0.632285 6.484027 -3.025308 13.524057 0.032137 142 O 1.394439 6.648802 1.475961 -0.561447 36.158996 0.52503307E+03 0.12503411E+05 8.567730 7.010576 0.613347 2.251529 0.998364 27.187614 70.326765 0.732676 0.351036 -1.149384 -0.012610 0.017763 -0.004412 0.022226 0.005440 -0.025318 -0.002379 0.000951 -0.247921 -0.087607 0.037302 0.050305 9.721690 6.953060 4.014686 0.409839 16.118515 0.723059 6.093494 0.042825 143 O 9.127512 10.467587 0.963339 -0.581909 36.570361 0.59338366E+03 0.14605260E+05 8.674909 7.545095 0.253947 2.131974 0.996117 27.914155 73.986443 0.691683 0.359770 -1.139599 -0.021278 0.009726 0.012843 0.026689 -0.049002 -0.002986 0.007223 -0.014657 0.075312 -0.062169 0.021599 0.040570 9.361213 11.802767 -3.112119 -2.468759 9.289538 2.478503 6.991335 0.044285 144 O 3.309935 3.348551 2.693755 -0.562691 33.296145 0.50641187E+03 0.11984033E+05 8.130134 6.901579 0.610683 2.247072 0.998152 27.421511 71.337416 0.733808 0.352715 -1.144904 0.012904 -0.002364 -0.035725 0.038057 -0.014253 0.018483 -0.004017 -0.096751 0.035304 -0.060675 0.014721 0.045954 8.818851 6.720238 -0.032722 -0.308590 6.720255 -3.284775 13.016060 0.031257 145 O 0.878676 0.782767 1.760295 -0.632333 44.397307 0.74436503E+03 0.19448180E+05 9.949823 8.499093 -0.064225 1.996574 0.997413 30.039967 82.842854 0.644203 0.363907 -1.132933 0.027231 -0.007469 0.019126 0.034105 0.001373 -0.008703 -0.045560 0.067115 0.091331 -0.069603 0.016334 0.053269 10.768781 9.927318 -2.589095 4.164282 11.139605 -1.408087 11.239421 0.054996 146 O 10.146658 7.417446 9.490244 -0.618724 43.106768 0.72107218E+03 0.18695248E+05 9.767782 8.390431 -0.081583 1.996861 0.997529 29.672354 81.583230 0.645257 0.366118 -1.130929 0.008562 0.030146 -0.022984 0.038863 -0.034076 -0.012831 -0.037659 0.074701 -0.028848 -0.071354 0.015932 0.055422 10.548933 6.440753 0.534181 0.433480 12.436841 -2.618665 12.769204 0.050839 147 O 9.600023 4.509958 7.949644 -0.632812 44.662590 0.75187041E+03 0.19690719E+05 9.999357 8.553387 -0.071565 1.992944 0.997385 30.119380 83.120178 0.640948 0.364892 -1.132333 -0.023784 0.010651 -0.025208 0.036257 0.003337 -0.008093 -0.050263 0.073042 0.077221 -0.074580 0.021100 0.053480 10.844566 10.138097 -2.514417 4.348293 10.879014 -1.367585 11.516586 0.055428 148 O 9.717781 9.968214 10.896293 -0.647710 46.736052 0.72993790E+03 0.18948718E+05 10.277067 8.368421 0.053688 2.035965 0.997196 29.863032 81.674805 0.655813 0.359776 -1.137936 -0.052394 0.015803 0.020921 0.058588 -0.009523 0.013245 0.039660 0.060534 -0.005946 -0.060188 0.023688 0.036501 11.544165 14.845748 -4.660286 -2.185738 12.385278 -0.609847 7.401468 0.066959 149 O 3.450282 5.964146 18.363388 -0.643270 46.060803 0.73095777E+03 0.18990266E+05 10.197586 8.394097 0.041651 2.033437 0.996864 29.863065 81.826179 0.652199 0.361482 -1.136085 0.047567 -0.018728 -0.036083 0.062572 0.003894 0.004367 0.037267 0.043838 -0.066346 -0.054184 0.018825 0.035359 11.353328 13.082073 -4.797213 -2.252662 13.389887 0.070533 7.588024 0.065134 150 O 8.704234 1.579010 8.653254 -0.630950 46.102844 0.74716797E+03 0.19544317E+05 10.236775 8.517606 -0.084275 1.992462 0.997212 29.979357 82.787173 0.643066 0.364123 -1.132501 -0.033829 0.013843 -0.002403 0.036630 -0.025057 0.025094 0.047283 -0.001387 -0.122796 -0.078324 0.026939 0.051385 11.376586 17.006623 -0.266261 1.954605 9.023177 -1.985383 8.099959 0.055139 151 O 3.115876 5.472020 8.827643 -0.579559 36.221639 0.58977498E+03 0.14489166E+05 8.606350 7.514603 0.266516 2.137787 0.995967 27.823749 73.592041 0.694372 0.359052 -1.140574 0.021351 -0.009552 -0.018701 0.029948 -0.048022 -0.005666 0.006597 -0.020522 0.068992 -0.060606 0.018949 0.041656 9.263048 11.566525 -2.838009 -2.422663 9.087172 2.506018 7.135447 0.046049 152 O 1.988647 8.443839 0.275351 -0.614674 43.605124 0.72700087E+03 0.18895352E+05 9.861736 8.436983 -0.146516 1.977434 0.997111 29.699931 81.869333 0.641823 0.367173 -1.129651 -0.009789 -0.031205 0.022878 0.039913 -0.038044 -0.009971 -0.036115 0.074238 -0.020743 -0.071221 0.014153 0.057068 10.654828 6.492740 0.612563 0.400471 12.404795 -2.560145 13.066950 0.051814 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 36.011832 The total net atomic charge of the unit cell is -0.000010 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= 7956 The rms potential error without charges in kcal/mol is= 5.99427 The rms potential error with partial charges in kcal/mol is= 0.94410 The RRMSE value at monopole order= 0.15750 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.92503 The RRMSE value at monopole order with cloud penetration is= 0.15432 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.68131 The RRMSE value at dipole order= 0.11366 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.66187 The RRMSE value at dipole order with cloud penetration= 0.11042 ****************************************************** 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.