202 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.779400 0.000000 0.000000 }, { -4.889587 16.597346 0.000000 }, { 0.000000 -0.801417 18.209773 }] Co -1.968319 11.489987 0.038241 0.962842 Co 2.921386 4.706816 9.066646 0.963362 Co 6.858083 4.306108 18.171532 0.962836 Co 1.968427 11.089113 9.143127 0.963355 Co -2.444793 8.298673 0.000000 1.056690 Co 2.444907 7.897965 9.104886 1.057221 H 1.250303 15.292563 1.694784 0.102114 H -1.714615 14.693064 16.809988 0.103449 H 2.387803 8.789041 16.093797 0.100224 H 0.491276 8.325035 1.527982 0.109154 H -3.564018 12.152397 4.054406 0.104990 H 4.978385 11.947373 6.186224 0.112576 H 3.661659 8.019186 5.038098 0.110934 H 4.854160 8.246676 2.886067 0.111300 H 6.139907 0.904075 7.410103 0.103188 H 3.174988 0.702156 10.504672 0.103937 H 7.277487 6.606180 11.220862 0.100257 H 5.380975 7.871602 7.576904 0.109296 H 1.325627 4.044241 5.050481 0.104628 H 0.088631 4.249265 2.918662 0.112655 H -1.228040 8.177451 4.066789 0.111743 H -0.035541 7.949961 6.218820 0.111612 H 3.639510 0.503366 16.514989 0.102114 H 6.604428 1.102865 1.399785 0.103451 H 2.502010 7.006888 2.115976 0.100224 H 4.398537 7.470894 16.681791 0.109153 H 8.453831 3.643532 14.155367 0.104989 H -0.088572 3.848556 12.023549 0.112577 H 1.228154 7.776743 13.171675 0.110934 H 0.035653 7.549253 15.323706 0.111300 H -1.250094 14.891854 10.799670 0.103187 H 1.714825 15.093773 7.705101 0.103936 H -2.387674 9.189749 6.988911 0.100256 H -0.491162 7.924327 10.632869 0.109296 H 3.564186 11.751688 13.159292 0.104627 H 4.801182 11.546664 15.291111 0.112654 H 6.117853 7.618478 14.142984 0.111743 H 4.925354 7.845968 11.990953 0.111612 H 0.408379 12.366977 15.198969 0.294787 H -0.623944 11.066127 15.310959 0.299038 H 0.667334 12.000038 12.811122 0.098955 H 1.232770 10.660856 13.809199 0.091158 H -1.368159 10.812626 12.314177 0.140999 H -0.025747 9.779996 11.973472 0.167072 H -0.956943 9.541764 13.411680 0.134341 H -2.193726 12.210098 13.785527 0.099530 H -1.963219 12.970838 15.363768 0.102436 H -0.613071 13.779955 12.795643 0.141456 H -1.864045 14.649166 13.613808 0.149390 H -0.304428 14.490594 14.335644 0.128991 H 5.298014 3.028244 12.115690 0.295926 H 4.265710 4.329093 12.003700 0.299828 H 5.556976 3.395182 14.503538 0.098276 H 6.122430 4.734365 13.505460 0.090943 H 3.521500 4.582594 15.000483 0.141427 H 4.863925 5.615224 15.341187 0.167367 H 3.932732 5.853456 13.902980 0.134247 H 2.695913 3.185123 13.529133 0.099560 H 2.926408 2.424382 11.950892 0.101876 H 4.276547 1.615266 14.519016 0.141808 H 3.025560 0.746054 13.700851 0.150012 H 4.585180 0.904626 12.979016 0.129651 H 4.481434 3.428952 3.010804 0.294788 H 5.513757 4.729802 2.898814 0.299038 H 4.222479 3.795891 5.398651 0.098955 H 3.657043 5.135073 4.400574 0.091158 H 6.257972 4.983303 5.895596 0.140999 H 4.915560 6.015933 6.236301 0.167073 H 5.846756 6.254165 4.798093 0.134341 H 7.083539 3.585831 4.424246 0.099530 H 6.853032 2.825091 2.846005 0.102439 H 5.502884 2.015974 5.414130 0.141455 H 6.753858 1.146763 4.595965 0.149390 H 5.194241 1.305335 3.874129 0.128990 H -0.408201 12.767685 6.094083 0.295926 H 0.624103 11.466836 6.206073 0.299828 H -0.667163 12.400747 3.706235 0.098275 H -1.232617 11.061564 4.704313 0.090944 H 1.368313 11.213335 3.209290 0.141426 H 0.025888 10.180705 2.868586 0.167370 H 0.957081 9.942473 4.306793 0.134247 H 2.193900 12.610806 4.680640 0.099560 H 1.963405 13.371547 6.258881 0.101876 H 0.613266 14.180663 3.690757 0.141808 H 1.864253 15.049875 4.508922 0.150012 H 0.304633 14.891303 5.230757 0.129652 C -0.558408 13.777766 0.362557 0.561052 C -0.260908 15.235110 0.164252 -0.027602 C 0.703834 15.862603 0.953646 -0.107614 C -0.962673 15.175667 17.422018 -0.110897 C 0.120158 9.061739 17.530548 0.603052 C 1.312946 8.235154 17.878355 -0.025069 C 2.414888 8.221981 17.016122 -0.097110 C 1.344920 8.311878 0.861504 -0.078533 C 6.263875 10.373151 2.003075 0.603176 C 5.584499 10.224411 3.323648 -0.028022 C 5.639467 11.259270 4.262362 -0.118077 C 4.953833 11.139615 5.465117 -0.114552 C 4.231029 9.973390 5.738810 -0.031574 C 4.205498 8.928572 4.815210 -0.097266 C 4.877734 9.055138 3.606263 -0.090253 C 3.468822 9.845098 7.017136 0.597665 C 4.331218 2.418871 8.742330 0.562920 C 4.628697 0.961528 8.940634 -0.026440 C 5.593430 0.334035 8.151241 -0.109140 C 3.926923 0.219553 9.892641 -0.112158 C 5.009837 6.333481 9.784111 0.602546 C 6.202636 7.160066 9.436304 -0.022344 C 7.304579 7.173239 10.298537 -0.098085 C 6.234619 7.884760 8.243382 -0.079722 C 1.374145 5.823486 7.101811 0.602786 C 0.694771 5.972226 5.781239 -0.027047 C 0.749724 4.937368 4.842525 -0.117027 C 0.064091 5.057023 3.639769 -0.116358 C -0.658697 6.223247 3.366077 -0.030169 C -0.684214 7.268066 4.289676 -0.099378 C -0.011978 7.141499 5.498623 -0.090239 C -1.420903 6.351539 2.087750 0.595447 C 5.448221 2.018163 17.847216 0.561085 C 5.150721 0.560819 18.045521 -0.027594 C 4.185979 -0.066674 17.256127 -0.107614 C 5.852486 0.620262 0.787755 -0.110894 C 4.769655 6.734190 0.679225 0.603037 C 3.576867 7.560775 0.331418 -0.025074 C 2.474925 7.573948 1.193651 -0.097108 C 3.544893 7.484051 17.348269 -0.078534 C -1.374062 5.422778 16.206698 0.603163 C -0.694686 5.571518 14.886125 -0.028021 C -0.749654 4.536659 13.947411 -0.118077 C -0.064020 4.656314 12.744656 -0.114553 C 0.658784 5.822539 12.470963 -0.031574 C 0.684315 6.867357 13.394563 -0.097268 C 0.012079 6.740791 14.603510 -0.090251 C 1.420991 5.950831 11.192637 0.597666 C 0.558595 13.377058 9.467443 0.562920 C 0.261116 14.834401 9.269139 -0.026440 C -0.703617 15.461894 10.058532 -0.109139 C 0.962890 15.576376 8.317132 -0.112158 C -0.120024 9.462448 8.425662 0.602547 C -1.312823 8.635863 8.773469 -0.022344 C -2.414766 8.622690 7.911236 -0.098085 C -1.344806 7.911169 9.966391 -0.079721 C 3.515668 9.972443 11.107962 0.602787 C 4.195042 9.823703 12.428534 -0.027047 C 4.140089 10.858561 13.367248 -0.117027 C 4.825722 10.738906 14.570004 -0.116358 C 5.548510 9.572682 14.843696 -0.030171 C 5.574027 8.527863 13.920097 -0.099378 C 4.901791 8.654430 12.711150 -0.090236 C 6.310716 9.444390 16.122023 0.595454 C 0.343435 11.207727 13.488889 0.008741 C -0.569185 10.265001 12.742107 -0.414444 C -1.470535 12.725881 14.420501 0.008887 C -1.033779 14.004227 13.741277 -0.428379 C 5.233087 4.187493 13.825770 0.010756 C 4.320480 5.130219 14.572553 -0.415468 C 3.419096 2.669339 12.894158 0.009832 C 3.855835 1.390994 13.573383 -0.430080 C 4.546378 4.588202 4.720884 0.008741 C 5.458998 5.530928 5.467666 -0.414444 C 6.360348 3.070048 3.789272 0.008887 C 5.923592 1.791702 4.468496 -0.428379 C -0.343274 11.608436 4.384003 0.010757 C 0.569333 10.665710 3.637220 -0.415468 C 1.470717 13.126590 5.315615 0.009832 C 1.033978 14.404935 4.636390 -0.430079 O -1.396995 12.468570 17.732859 -0.591858 O -0.038441 13.133119 1.282879 -0.553928 O -0.868246 9.834738 0.162613 -0.626268 O 0.120162 9.767405 16.513533 -0.576346 O -2.839175 11.429030 1.815514 -0.552447 O 6.102606 9.465725 1.148126 -0.575941 O 3.240187 10.921529 7.644827 -0.568955 O 3.110302 8.692142 7.358933 -0.573614 O 3.492638 2.926651 9.581800 -0.592321 O 4.851192 3.063518 7.822008 -0.555218 O 4.021433 6.361900 8.942273 -0.626182 O 5.009833 5.627816 10.801127 -0.576945 O 2.050481 4.767607 7.289372 -0.553106 O 1.212889 6.730913 7.956760 -0.575280 O 8.129847 5.275109 1.460060 -0.568638 O -1.779408 7.504496 1.745953 -0.572153 O 6.286808 3.327359 0.476914 -0.591940 O 4.928254 2.662810 16.926894 -0.553943 O 5.758059 5.961191 18.047160 -0.626233 O 4.769651 6.028524 1.696240 -0.576343 O 7.728988 4.366899 16.394259 -0.552408 O -1.212793 6.330204 17.061647 -0.575949 O 1.649626 4.874400 10.564946 -0.568953 O 1.779511 7.103787 10.850840 -0.573616 O 1.397175 12.869278 8.627973 -0.592323 O 0.038621 12.732411 10.387765 -0.555216 O 0.868380 9.434029 9.267500 -0.626183 O -0.120020 10.168113 7.408646 -0.576945 O 2.839332 11.028322 10.920401 -0.553109 O 3.676924 9.065016 10.253013 -0.575278 O -3.240034 10.520820 16.749713 -0.568659 O 6.669221 8.291433 16.463820 -0.572150 N -0.308357 11.826839 14.687457 -0.188032 N 4.581286 3.568382 12.627203 -0.190854 N 5.198170 3.969090 3.522316 -0.188031 N 0.308527 12.227547 5.582570 -0.190854 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 -1.968319 11.489987 0.038241 0.962842 102.526783 0.22176036E+04 0.72820929E+05 16.743033 14.375987 0.328203 1.978967 0.998151 45.928391 122.860597 0.533717 0.349480 -1.196303 -0.005535 0.028770 0.008268 0.030441 -0.039343 0.014975 -0.039623 -0.028790 0.002750 -0.046243 -0.020994 0.067237 19.813425 17.595107 4.426016 -1.111283 23.202563 -0.372654 18.642605 2.783963 2 Co 2.921386 4.706816 9.066646 0.963362 102.362766 0.22131254E+04 0.72630327E+05 16.719535 14.356503 0.339897 1.982604 0.998189 45.891402 122.687163 0.534406 0.349239 -1.196623 -0.005390 -0.028293 -0.008197 0.029945 0.039613 -0.015017 -0.039406 -0.028489 0.003551 -0.046451 -0.020743 0.067194 19.784795 17.572440 -4.415173 1.108860 23.162917 -0.371372 18.619028 2.784797 3 Co 6.858083 4.306108 18.171532 0.962836 102.521162 0.22175558E+04 0.72818905E+05 16.742422 14.375816 0.328225 1.978983 0.998152 45.927661 122.857923 0.533722 0.349479 -1.196305 0.005489 -0.028809 -0.008234 0.030462 -0.039349 0.014969 -0.039662 -0.028983 0.002479 -0.046240 -0.021066 0.067306 19.812361 17.594986 4.423569 -1.111511 23.200269 -0.372373 18.641827 2.783911 4 Co 1.968427 11.089113 9.143127 0.963355 102.363619 0.22131476E+04 0.72631242E+05 16.719621 14.356568 0.339906 1.982604 0.998189 45.891642 122.688007 0.534405 0.349239 -1.196623 0.005390 0.028294 0.008198 0.029947 0.039614 -0.015016 -0.039406 -0.028489 0.003552 -0.046452 -0.020742 0.067194 19.784905 17.572547 -4.415218 1.108868 23.163026 -0.371374 18.619143 2.784796 5 Co -2.444793 8.298673 0.000000 1.056690 78.992718 0.14674548E+04 0.43857467E+05 15.451545 12.846842 0.606950 2.086093 0.996520 43.774779 115.071153 0.485924 0.421754 -1.131087 0.000014 0.000020 0.000001 0.000025 -0.010895 -0.052565 -0.000660 0.159796 0.208276 -0.115456 0.004033 0.111423 18.835386 18.553293 -0.987058 -0.788059 16.335801 -2.103623 21.617064 2.829805 6 Co 2.444907 7.897965 9.104886 1.057221 78.968756 0.14669641E+04 0.43834964E+05 15.443313 12.840841 0.607402 2.086790 0.996421 43.742550 114.940416 0.486302 0.421501 -1.131364 0.000000 -0.000000 -0.000000 0.000000 0.008128 0.053050 -0.001091 0.162559 0.208962 -0.116594 0.004158 0.112436 18.824545 18.543061 0.984158 0.782828 16.325653 -2.108058 21.604921 2.829589 7 H 1.250303 15.292563 1.694784 0.102114 1.867677 0.15327560E+02 0.17365158E+03 2.318551 2.141684 -1.446611 2.147706 0.995824 4.104131 11.588987 0.481761 1.122197 -0.746867 0.027597 -0.024535 0.030463 0.047870 -0.002568 0.019519 -0.005200 0.006876 -0.008409 -0.019216 -0.002858 0.022074 2.380838 1.938990 -0.266717 0.438582 2.592338 -0.652045 2.611185 0.000020 8 H -1.714615 14.693064 16.809988 0.103449 1.823814 0.14802842E+02 0.16643936E+03 2.302309 2.120363 -1.304966 2.218363 0.995806 4.017674 11.343390 0.478287 1.138955 -0.743271 -0.037404 -0.020213 -0.024948 0.049295 0.004976 0.021060 -0.001960 0.007790 -0.001932 -0.020750 -0.002457 0.023208 2.389829 2.169018 0.510485 0.487815 2.635155 0.521894 2.365315 0.000162 9 H 2.387803 8.789041 16.093797 0.100224 1.556637 0.13035279E+02 0.14449887E+03 2.186993 2.079316 -1.452439 2.147280 0.994916 4.342111 12.892570 0.444232 1.243804 -0.714408 0.000516 0.022463 -0.040914 0.046678 -0.002902 -0.004761 -0.010550 0.006965 0.045441 -0.016344 -0.003064 0.019408 2.231604 2.006737 -0.094816 0.047369 1.957171 -0.547612 2.730905 -0.000022 10 H 0.491276 8.325035 1.527982 0.109154 1.334077 0.10414872E+02 0.11102919E+03 2.097711 1.949575 -1.720941 2.037154 0.990705 4.550221 14.008166 0.419822 1.368540 -0.685747 -0.040132 -0.001430 0.025783 0.047722 -0.004914 -0.008618 -0.005723 0.011135 0.014238 -0.013993 0.001323 0.012670 2.220137 2.699807 -0.008490 -0.638402 1.682703 -0.019229 2.277902 -0.000121 11 H -3.564018 12.152397 4.054406 0.104990 1.830423 0.15254997E+02 0.17142053E+03 2.233283 2.098241 -1.435568 2.155459 0.995853 3.951477 10.861174 0.503646 1.082256 -0.758959 0.023898 0.043011 -0.010441 0.050300 0.016660 -0.005106 0.006546 -0.030289 -0.009272 -0.023619 -0.001019 0.024639 2.274313 2.409609 0.571217 -0.261646 2.484775 -0.192417 1.928557 0.000215 12 H 4.978385 11.947373 6.186224 0.112576 1.699901 0.14181918E+02 0.15631019E+03 2.124753 2.025075 -1.289262 2.227422 0.997059 3.779135 10.250511 0.512478 1.084373 -0.759425 0.001864 0.037439 0.034812 0.051156 0.010231 -0.004440 0.011406 -0.030921 0.008224 -0.022403 0.000123 0.022280 2.141181 1.886324 -0.034449 -0.117751 2.265639 0.523529 2.271579 0.000110 13 H 3.661659 8.019186 5.038098 0.110934 1.281461 0.10425948E+02 0.11010318E+03 1.981066 1.908887 -1.382851 2.198157 0.993790 4.150190 12.319733 0.442533 1.310618 -0.699961 -0.023745 -0.042584 0.010205 0.049813 0.013703 -0.007840 0.003081 -0.024656 -0.011263 -0.020729 0.000413 0.020316 2.001613 1.933442 0.337102 -0.151746 2.245725 -0.180708 1.825673 0.000088 14 H 4.854160 8.246676 2.886067 0.111300 1.342411 0.10694369E+02 0.11463460E+03 2.093835 1.966524 -1.746038 2.024712 0.990561 4.568354 14.049812 0.421377 1.356047 -0.688110 0.000270 -0.035847 -0.033196 0.048858 0.005311 -0.006936 0.008970 -0.015979 0.003291 -0.015777 0.001988 0.013789 2.162694 1.744610 0.039543 -0.012544 2.211806 0.639251 2.531666 0.000090 15 H 6.139907 0.904075 7.410103 0.103188 1.857106 0.15224551E+02 0.17221050E+03 2.310848 2.135338 -1.441748 2.150917 0.995919 4.093145 11.552388 0.482138 1.123104 -0.746645 0.027245 0.024346 -0.030222 0.047417 0.002577 -0.019560 -0.005162 0.006794 -0.008211 -0.019233 -0.002858 0.022091 2.372608 1.933123 0.265071 -0.435984 2.583087 -0.648230 2.601614 0.000020 16 H 3.174988 0.702156 10.504672 0.103937 1.818533 0.14751803E+02 0.16574149E+03 2.299249 2.117793 -1.308296 2.217605 0.995797 4.011863 11.327026 0.478153 1.140127 -0.742994 -0.037377 0.019903 0.024919 0.049134 -0.005022 -0.020943 -0.001811 0.007539 -0.002381 -0.020684 -0.002343 0.023027 2.386566 2.166082 -0.509269 -0.486602 2.631544 0.520680 2.362071 0.000161 17 H 7.277487 6.606180 11.220862 0.100257 1.555766 0.13028477E+02 0.14441571E+03 2.186831 2.079312 -1.450290 2.148531 0.994858 4.342462 12.896499 0.444026 1.244449 -0.714261 0.000467 -0.022696 0.040752 0.046648 0.002744 0.004631 -0.010562 0.006998 0.045959 -0.016295 -0.003239 0.019534 2.231382 2.006917 0.094884 -0.047340 1.957015 -0.547216 2.730216 -0.000021 18 H 5.380975 7.871602 7.576904 0.109296 1.336931 0.10443206E+02 0.11142786E+03 2.102065 1.953212 -1.727437 2.033994 0.990618 4.559147 14.050369 0.419034 1.369924 -0.685445 -0.039990 0.001444 -0.025712 0.047564 0.004984 0.008568 -0.005704 0.011251 0.014163 -0.014028 0.001397 0.012631 2.225067 2.706564 0.008567 0.640794 1.685662 -0.019245 2.282975 -0.000120 19 H 1.325627 4.044241 5.050481 0.104628 1.829360 0.15241153E+02 0.17120372E+03 2.230972 2.096105 -1.426271 2.159039 0.995871 3.951448 10.854518 0.504396 1.081034 -0.759272 0.023895 -0.043122 0.010065 0.050317 -0.016866 0.005439 0.006362 -0.030214 -0.009324 -0.023877 -0.000805 0.024682 2.271944 2.407082 -0.570573 0.261254 2.482251 -0.192225 1.926500 0.000216 20 H 0.088631 4.249265 2.918662 0.112655 1.696193 0.14145255E+02 0.15580874E+03 2.121859 2.022639 -1.289300 2.227841 0.997027 3.775784 10.238977 0.512706 1.084569 -0.759374 0.001950 -0.037530 -0.034886 0.051277 -0.010214 0.004576 0.011382 -0.030782 0.008038 -0.022395 0.000201 0.022194 2.138184 1.884340 0.034332 0.117489 2.262099 0.521813 2.268114 0.000110 21 H -1.228040 8.177451 4.066789 0.111743 1.280831 0.10422949E+02 0.11008965E+03 1.982182 1.910000 -1.384870 2.197590 0.993693 4.152537 12.337253 0.441817 1.312524 -0.699541 -0.023557 0.041993 -0.010191 0.049215 -0.013752 0.007927 0.003057 -0.024564 -0.011908 -0.020745 0.000314 0.020432 2.002758 1.934555 -0.337090 0.151901 2.246729 -0.180679 1.826989 0.000089 22 H -0.035541 7.949961 6.218820 0.111612 1.341790 0.10685789E+02 0.11449092E+03 2.090973 1.964002 -1.746345 2.024806 0.990579 4.562876 14.018302 0.422312 1.353657 -0.688586 0.000330 0.035924 0.033144 0.048879 -0.005290 0.006996 0.008865 -0.015835 0.003579 -0.015749 0.002109 0.013640 2.159624 1.742421 -0.039412 0.012520 2.208734 0.638013 2.527717 0.000089 23 H 3.639510 0.503366 16.514989 0.102114 1.867689 0.15327685E+02 0.17365338E+03 2.318562 2.141694 -1.446621 2.147701 0.995824 4.104144 11.589042 0.481759 1.122198 -0.746867 -0.027597 0.024535 -0.030463 0.047870 -0.002567 0.019519 -0.005200 0.006877 -0.008408 -0.019216 -0.002858 0.022074 2.380851 1.938995 -0.266720 0.438583 2.592358 -0.652055 2.611200 0.000020 24 H 6.604428 1.102865 1.399785 0.103451 1.823786 0.14802564E+02 0.16643549E+03 2.302290 2.120347 -1.304949 2.218374 0.995806 4.017637 11.343270 0.478287 1.138959 -0.743270 0.037403 0.020215 0.024947 0.049295 0.004976 0.021060 -0.001961 0.007787 -0.001934 -0.020751 -0.002455 0.023206 2.389810 2.169005 0.510479 0.487812 2.635128 0.521890 2.365296 0.000161 25 H 2.502010 7.006888 2.115976 0.100224 1.556625 0.13035156E+02 0.14449718E+03 2.186984 2.079308 -1.452427 2.147286 0.994916 4.342095 12.892513 0.444233 1.243806 -0.714408 -0.000516 -0.022463 0.040914 0.046678 -0.002903 -0.004761 -0.010550 0.006965 0.045440 -0.016344 -0.003064 0.019408 2.231595 2.006730 -0.094814 0.047365 1.957163 -0.547607 2.730892 -0.000022 26 H 4.398537 7.470894 16.681791 0.109153 1.334096 0.10415052E+02 0.11103159E+03 2.097728 1.949590 -1.720954 2.037146 0.990705 4.550263 14.008324 0.419821 1.368537 -0.685748 0.040131 0.001430 -0.025784 0.047722 -0.004913 -0.008618 -0.005722 0.011135 0.014239 -0.013993 0.001321 0.012671 2.220156 2.699831 -0.008490 -0.638407 1.682718 -0.019231 2.277920 -0.000121 27 H 8.453831 3.643532 14.155367 0.104989 1.830442 0.15255189E+02 0.17142323E+03 2.233297 2.098253 -1.435577 2.155453 0.995853 3.951501 10.861256 0.503645 1.082255 -0.758959 -0.023897 -0.043012 0.010440 0.050300 0.016660 -0.005105 0.006546 -0.030289 -0.009276 -0.023619 -0.001021 0.024640 2.274329 2.409625 0.571224 -0.261648 2.484795 -0.192417 1.928566 0.000215 28 H -0.088572 3.848556 12.023549 0.112577 1.699894 0.14181839E+02 0.15630907E+03 2.124746 2.025069 -1.289262 2.227423 0.997059 3.779127 10.250478 0.512479 1.084372 -0.759426 -0.001864 -0.037439 -0.034812 0.051156 0.010231 -0.004440 0.011406 -0.030922 0.008223 -0.022403 0.000123 0.022280 2.141173 1.886318 -0.034448 -0.117750 2.265632 0.523526 2.271570 0.000110 29 H 1.228154 7.776743 13.171675 0.110934 1.281458 0.10425928E+02 0.11010292E+03 1.981065 1.908886 -1.382850 2.198158 0.993790 4.150187 12.319724 0.442533 1.310619 -0.699961 0.023745 0.042584 -0.010205 0.049813 0.013703 -0.007840 0.003081 -0.024656 -0.011263 -0.020728 0.000412 0.020316 2.001611 1.933440 0.337101 -0.151745 2.245722 -0.180707 1.825671 0.000088 30 H 0.035653 7.549253 15.323706 0.111300 1.342407 0.10694341E+02 0.11463422E+03 2.093832 1.966521 -1.746037 2.024714 0.990561 4.568344 14.049771 0.421377 1.356046 -0.688110 -0.000271 0.035847 0.033197 0.048858 0.005311 -0.006936 0.008970 -0.015978 0.003292 -0.015777 0.001988 0.013789 2.162689 1.744607 0.039544 -0.012542 2.211800 0.639248 2.531661 0.000090 31 H -1.250094 14.891854 10.799670 0.103187 1.857111 0.15224601E+02 0.17221119E+03 2.310851 2.135340 -1.441748 2.150916 0.995919 4.093152 11.552408 0.482138 1.123103 -0.746645 -0.027245 -0.024346 0.030222 0.047417 0.002577 -0.019560 -0.005162 0.006794 -0.008211 -0.019233 -0.002858 0.022091 2.372611 1.933126 0.265072 -0.435985 2.583090 -0.648231 2.601618 0.000021 32 H 1.714825 15.093773 7.705101 0.103936 1.818538 0.14751846E+02 0.16574209E+03 2.299253 2.117796 -1.308297 2.217604 0.995797 4.011869 11.327047 0.478152 1.140127 -0.742994 0.037377 -0.019903 -0.024919 0.049134 -0.005022 -0.020943 -0.001811 0.007539 -0.002381 -0.020684 -0.002343 0.023027 2.386570 2.166085 -0.509270 -0.486603 2.631548 0.520681 2.362075 0.000161 33 H -2.387674 9.189749 6.988911 0.100256 1.555768 0.13028495E+02 0.14441595E+03 2.186833 2.079314 -1.450290 2.148530 0.994858 4.342465 12.896510 0.444026 1.244449 -0.714260 -0.000467 0.022695 -0.040752 0.046648 0.002744 0.004631 -0.010562 0.006998 0.045959 -0.016295 -0.003239 0.019534 2.231384 2.006919 0.094884 -0.047340 1.957016 -0.547217 2.730218 -0.000020 34 H -0.491162 7.924327 10.632869 0.109296 1.336930 0.10443201E+02 0.11142779E+03 2.102064 1.953212 -1.727437 2.033994 0.990618 4.559146 14.050364 0.419035 1.369923 -0.685445 0.039990 -0.001444 0.025712 0.047564 0.004984 0.008568 -0.005704 0.011251 0.014164 -0.014028 0.001397 0.012631 2.225066 2.706563 0.008567 0.640794 1.685662 -0.019245 2.282974 -0.000120 35 H 3.564186 11.751688 13.159292 0.104627 1.829364 0.15241204E+02 0.17120445E+03 2.230976 2.096109 -1.426271 2.159038 0.995871 3.951454 10.854542 0.504395 1.081035 -0.759272 -0.023895 0.043122 -0.010065 0.050317 -0.016866 0.005439 0.006361 -0.030214 -0.009324 -0.023877 -0.000805 0.024682 2.271949 2.407088 -0.570574 0.261255 2.482254 -0.192226 1.926504 0.000216 36 H 4.801182 11.546664 15.291111 0.112654 1.696193 0.14145269E+02 0.15580896E+03 2.121861 2.022641 -1.289296 2.227842 0.997027 3.775789 10.238999 0.512705 1.084570 -0.759374 -0.001950 0.037530 0.034886 0.051277 -0.010214 0.004576 0.011382 -0.030782 0.008038 -0.022395 0.000201 0.022194 2.138186 1.884342 0.034332 0.117490 2.262097 0.521814 2.268118 0.000110 37 H 6.117853 7.618478 14.142984 0.111743 1.280834 0.10422983E+02 0.11009012E+03 1.982185 1.910003 -1.384876 2.197588 0.993693 4.152545 12.337285 0.441817 1.312525 -0.699541 0.023557 -0.041993 0.010191 0.049215 -0.013752 0.007927 0.003057 -0.024564 -0.011909 -0.020745 0.000313 0.020432 2.002761 1.934558 -0.337090 0.151901 2.246734 -0.180678 1.826991 0.000089 38 H 4.925354 7.845968 11.990953 0.111612 1.341793 0.10685810E+02 0.11449121E+03 2.090975 1.964004 -1.746346 2.024805 0.990579 4.562880 14.018317 0.422312 1.353656 -0.688586 -0.000330 -0.035924 -0.033144 0.048879 -0.005290 0.006996 0.008865 -0.015835 0.003579 -0.015749 0.002109 0.013640 2.159627 1.742422 -0.039412 0.012521 2.208737 0.638015 2.527721 0.000089 39 H 0.408379 12.366977 15.198969 0.294787 0.869573 0.66461547E+01 0.62663270E+02 1.593361 1.585400 -0.951531 2.543737 0.999242 2.709855 7.580494 0.458063 1.418203 -0.686853 0.037978 0.026773 0.022600 0.051670 0.007396 0.010672 0.005534 0.017108 -0.010454 -0.010955 -0.008360 0.019315 1.586201 1.565785 0.170826 0.209277 1.620580 0.201359 1.572237 -0.000004 40 H -0.623944 11.066127 15.310959 0.299038 0.753852 0.52312601E+01 0.47964226E+02 1.580549 1.497035 -1.673241 2.157507 0.991327 3.441693 10.537307 0.415821 1.606530 -0.644862 -0.017233 -0.027831 0.012274 0.034960 0.004754 -0.001459 0.004380 0.005424 -0.020357 -0.009564 0.000634 0.008930 1.640386 1.312708 0.079288 -0.097544 1.838690 -0.468493 1.769759 -0.000054 41 H 0.667334 12.000038 12.811122 0.098955 1.548801 0.13381128E+02 0.14853942E+03 2.159289 2.089815 -1.370639 2.199525 0.992116 4.148954 12.121842 0.450819 1.223924 -0.720998 0.008315 0.027791 -0.045929 0.054323 0.010365 -0.008261 -0.001766 -0.014489 0.005930 -0.016120 0.001788 0.014331 2.189321 1.878102 0.104387 -0.280842 2.394852 -0.508299 2.295009 -0.000066 42 H 1.232770 10.660856 13.809199 0.091158 1.333857 0.10971941E+02 0.11659625E+03 1.994261 1.922592 -1.148971 2.294505 0.993415 4.106117 11.970014 0.456229 1.263345 -0.711029 0.035361 -0.039026 0.003784 0.052799 -0.011713 0.004267 0.005757 0.001511 -0.001159 -0.015014 0.003017 0.011997 2.036139 2.489562 -0.495380 0.196397 1.894364 -0.140832 1.724489 -0.000001 43 H -1.368159 10.812626 12.314177 0.140999 1.317298 0.11303065E+02 0.12017014E+03 1.949889 1.936104 -1.016912 2.375950 0.998661 3.685641 10.504659 0.463248 1.243634 -0.718826 -0.013257 0.017384 -0.016838 0.027595 -0.004727 0.011170 -0.003663 0.001265 -0.013762 -0.012619 -0.001259 0.013878 1.939263 2.101341 -0.290459 0.259048 1.886191 -0.091804 1.830258 0.000004 44 H -0.025747 9.779996 11.973472 0.167072 1.006072 0.75916003E+01 0.75052366E+02 1.789298 1.707401 -1.377920 2.235214 0.991821 3.850324 11.551125 0.430235 1.440022 -0.674619 0.018219 -0.008968 -0.024053 0.031478 -0.002805 -0.005622 0.008452 0.007362 0.005797 -0.010494 -0.001437 0.011931 1.839896 1.632216 -0.195666 -0.325299 1.737369 0.439949 2.150103 -0.000116 45 H -0.956943 9.541764 13.411680 0.134341 1.108847 0.90319285E+01 0.92248631E+02 1.824391 1.796123 -1.180776 2.295174 0.995715 3.937118 11.587332 0.447717 1.339439 -0.694438 -0.004980 -0.016652 0.018288 0.025229 0.008423 -0.000681 -0.005594 -0.007337 0.019591 -0.012799 0.001372 0.011427 1.831393 1.646382 0.240842 -0.205774 1.975518 -0.346755 1.872280 -0.000026 46 H -2.193726 12.210098 13.785527 0.099530 1.385574 0.11756619E+02 0.12593230E+03 1.992457 1.951020 -0.906675 2.412692 0.996918 3.847197 10.922394 0.470955 1.214150 -0.724847 -0.032515 -0.011726 -0.035093 0.049257 -0.001303 0.014222 -0.001139 0.000780 -0.010311 -0.015154 0.001094 0.014060 2.006879 2.126653 0.380495 0.306997 2.010079 0.315200 1.883906 -0.000005 47 H -1.963219 12.970838 15.363768 0.102436 1.583304 0.13225234E+02 0.14580788E+03 2.161020 2.053048 -1.244042 2.253853 0.994204 4.057340 11.663689 0.464839 1.195160 -0.728140 -0.027747 0.019392 0.042486 0.054323 -0.013779 -0.013617 -0.001288 0.007642 0.004330 -0.019751 -0.000151 0.019903 2.200054 1.878757 -0.049894 -0.408913 1.955230 0.295935 2.766176 -0.000120 48 H -0.613071 13.779955 12.795643 0.141456 1.309795 0.10410384E+02 0.10861158E+03 1.924564 1.834258 -1.372776 2.195082 0.996981 3.896904 11.064072 0.484408 1.211952 -0.722244 0.007677 -0.011440 -0.023009 0.026818 0.005069 -0.004357 0.001650 -0.000232 -0.000765 -0.007542 0.001579 0.005963 1.947343 1.538148 -0.132840 -0.365864 1.779467 0.063164 2.524416 0.000007 49 H -1.864045 14.649166 13.613808 0.149390 1.288629 0.10152812E+02 0.10339555E+03 1.812447 1.747703 -0.902410 2.429441 0.999536 3.331431 8.814269 0.533102 1.128185 -0.748573 -0.021199 0.008796 -0.002927 0.023138 -0.003174 0.000025 -0.003103 0.008040 -0.015443 -0.007099 -0.000687 0.007785 1.828039 1.816888 -0.444164 0.080997 2.153036 -0.139777 1.514191 0.000005 50 H -0.304428 14.490594 14.335644 0.128991 1.511324 0.12998735E+02 0.14135337E+03 2.036604 1.993854 -1.058638 2.335052 0.999121 3.727857 10.320121 0.491116 1.146877 -0.742659 0.014446 0.008961 0.012547 0.021128 0.006088 0.004464 -0.001286 0.000312 -0.011095 -0.008172 -0.000255 0.008427 2.033215 1.845556 0.330630 0.329170 2.233539 0.331050 2.020550 -0.000001 51 H 5.298014 3.028244 12.115690 0.295926 0.865712 0.66099729E+01 0.62249846E+02 1.590182 1.582400 -0.952263 2.544632 0.999220 2.703408 7.563115 0.457829 1.420575 -0.686426 0.037530 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1.924397 -1.146227 2.295052 0.993343 4.110443 11.984241 0.456202 1.262728 -0.711147 0.035557 0.038956 -0.003850 0.052884 0.011761 -0.004279 0.005791 0.001521 -0.000984 -0.015092 0.003073 0.012019 2.038454 2.492914 0.496514 -0.196844 1.896370 -0.141166 1.726078 -0.000001 55 H 3.521500 4.582594 15.000483 0.141427 1.316075 0.11291680E+02 0.12003221E+03 1.949637 1.935940 -1.017435 2.376054 0.998680 3.684084 10.503299 0.462925 1.244676 -0.718596 -0.013089 -0.017312 0.016568 0.027304 0.004738 -0.011138 -0.003635 0.001203 -0.014163 -0.012665 -0.001184 0.013849 1.939002 2.100911 0.289936 -0.258935 1.885806 -0.091715 1.830288 0.000004 56 H 4.863925 5.615224 15.341187 0.167367 1.001346 0.75472082E+01 0.74499368E+02 1.783638 1.702460 -1.374944 2.237145 0.992118 3.838220 11.503576 0.430865 1.440121 -0.674651 0.018093 0.008875 0.024038 0.031368 0.002847 0.005600 0.008436 0.007393 0.005569 -0.010482 -0.001427 0.011909 1.833825 1.627377 0.194575 0.323367 1.731972 0.437353 2.142125 -0.000116 57 H 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0.12246726E+05 8.019415 7.107192 0.445951 2.088188 0.999302 32.288883 92.292158 0.673446 0.375064 -1.099523 0.032286 -0.067766 0.030651 0.081080 -0.018689 -0.002639 -0.018361 -0.016830 -0.065822 -0.031724 -0.003384 0.035108 8.495116 5.832534 -0.165287 0.331480 11.562984 -1.285261 8.089831 0.000009 167 O -1.396995 12.468570 17.732859 -0.591858 41.153557 0.57956284E+03 0.14212336E+05 9.542116 7.439552 0.270255 2.119533 0.996652 28.594344 76.191509 0.697456 0.358116 -1.138420 0.013140 0.024860 0.029846 0.041006 0.032961 0.010898 0.041553 0.061224 -0.015363 -0.064058 0.003551 0.060507 11.672689 8.751488 5.469735 2.588526 16.485853 2.665661 9.780725 0.047327 168 O -0.038441 13.133119 1.282879 -0.553928 32.619109 0.48501002E+03 0.11347553E+05 8.041499 6.767327 0.863165 2.321105 0.997946 27.448856 70.864608 0.739332 0.354091 -1.144473 -0.007839 0.002569 -0.018589 0.020337 -0.067102 -0.035804 -0.041504 0.066586 0.114284 -0.113364 0.048592 0.064772 8.938709 5.786710 -0.621099 2.132120 10.420941 -3.712704 10.608476 0.011487 169 O -0.868246 9.834738 0.162613 -0.626268 46.849720 0.76618759E+03 0.20211458E+05 10.445579 8.652616 -0.212866 1.941684 0.997276 30.570331 85.371375 0.633655 0.366430 -1.128293 0.048386 -0.014250 0.001574 0.050465 0.009914 -0.047013 0.024284 0.016924 0.036523 -0.054420 -0.002113 0.056533 12.379336 17.290771 -1.404852 -4.488809 9.300122 -0.046442 10.547115 0.056868 170 O 0.120162 9.767405 16.513533 -0.576346 37.006000 0.56070090E+03 0.13611537E+05 8.845794 7.344277 0.491276 2.203477 0.995631 27.940622 73.631826 0.699410 0.360743 -1.138428 0.003993 -0.027260 0.020593 0.034396 0.055453 0.044878 0.000834 -0.110362 0.129800 -0.110966 0.038059 0.072907 9.953913 6.923695 -1.527137 0.688063 9.989024 -4.966830 12.949019 0.012524 171 O -2.839175 11.429030 1.815514 -0.552447 33.459577 0.50122857E+03 0.11852036E+05 8.220052 6.892114 0.518255 2.215420 0.997579 27.513677 71.967309 0.728868 0.355386 -1.140709 -0.015844 -0.020962 0.011801 0.028805 0.005946 0.009159 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46.847298 0.76610253E+03 0.20209103E+05 10.446185 8.653001 -0.218432 1.940142 0.997249 30.568942 85.373470 0.633531 0.366503 -1.128211 0.048408 0.013315 -0.001831 0.050239 -0.010876 0.047321 0.023719 0.016418 0.037220 -0.054897 -0.001582 0.056479 12.379729 17.289088 1.403001 4.489905 9.299566 -0.047964 10.550532 0.056936 178 O 5.009833 5.627816 10.801127 -0.576945 37.105645 0.56261438E+03 0.13671701E+05 8.867338 7.361754 0.477981 2.199090 0.995539 27.968243 73.778168 0.697768 0.361229 -1.137872 0.004031 0.026426 -0.020197 0.033504 -0.055509 -0.044789 0.001374 -0.109566 0.130274 -0.110650 0.037374 0.073275 9.978419 6.941963 1.531436 -0.688599 10.012418 -4.979142 12.980875 0.012533 179 O 2.050481 4.767607 7.289372 -0.553106 33.463731 0.50130771E+03 0.11854173E+05 8.219883 6.891928 0.511998 2.213144 0.997543 27.520190 71.981121 0.729006 0.355311 -1.140789 -0.015684 0.020630 -0.012561 0.028798 -0.005368 -0.009157 -0.037900 0.017777 -0.149952 -0.068313 0.032796 0.035517 9.362149 9.236676 -3.641420 3.397218 9.016569 -2.020908 9.833203 0.046819 180 O 1.212889 6.730913 7.956760 -0.575280 41.305084 0.64026608E+03 0.16136389E+05 9.622428 7.967328 -0.029188 2.027708 0.995482 28.848421 78.554449 0.653678 0.371789 -1.125041 -0.025016 -0.024794 -0.024732 0.043037 0.044335 -0.062912 0.027085 -0.003063 -0.042066 -0.092511 0.026552 0.065959 11.076089 8.540472 -0.007494 1.912526 9.958189 4.712815 14.729605 0.036022 181 O 8.129847 5.275109 1.460060 -0.568638 36.239730 0.54911441E+03 0.13305334E+05 8.738966 7.262330 0.302025 2.136081 0.997088 28.229216 75.140084 0.701815 0.360181 -1.135066 0.027971 0.019096 0.004656 0.034186 0.038127 -0.028888 0.049707 0.008289 -0.072282 -0.082009 0.028064 0.053945 10.098616 8.993123 2.957671 4.200198 9.650097 3.407140 11.652628 0.043674 182 O -1.779408 7.504496 1.745953 -0.572153 42.627434 0.66513825E+03 0.16900994E+05 9.795700 8.087342 0.021381 2.042361 0.996568 28.829862 78.480693 0.653694 0.368749 -1.128868 0.001223 -0.018873 0.015898 0.024707 -0.023859 -0.054694 -0.036867 0.011742 -0.140026 -0.092677 0.034231 0.058446 11.315434 9.241424 -2.379429 3.158289 11.868067 -4.649317 12.836810 0.029045 183 O 6.286808 3.327359 0.476914 -0.591940 41.155453 0.57961157E+03 0.14213800E+05 9.542317 7.439804 0.270666 2.119639 0.996645 28.595603 76.195053 0.697454 0.358111 -1.138427 -0.013147 -0.024917 -0.029816 0.041020 0.032901 0.010906 0.041568 0.061336 -0.015246 -0.064086 0.003600 0.060486 11.672821 8.751461 5.469516 2.588699 16.485915 2.665914 9.781088 0.047324 184 O 4.928254 2.662810 16.926894 -0.553943 32.619072 0.48500797E+03 0.11347482E+05 8.041445 6.767271 0.863221 2.321117 0.997946 27.448972 70.864595 0.739343 0.354087 -1.144478 0.007843 -0.002569 0.018589 0.020339 -0.067105 -0.035802 -0.041506 0.066589 0.114300 -0.113370 0.048598 0.064772 8.938664 5.786601 -0.621105 2.132052 10.420950 -3.712757 10.608440 0.011483 185 O 5.758059 5.961191 18.047160 -0.626233 46.847648 0.76613186E+03 0.20209674E+05 10.445352 8.652348 -0.213363 1.941550 0.997285 30.569581 85.369361 0.633658 0.366434 -1.128287 -0.048384 0.014236 -0.001561 0.050459 0.009868 -0.047024 0.024266 0.016911 0.036438 -0.054390 -0.002146 0.056536 12.379126 17.290615 -1.405146 -4.488680 9.300026 -0.046400 10.546736 0.056872 186 O 4.769651 6.028524 1.696240 -0.576343 37.006758 0.56071624E+03 0.13612021E+05 8.845964 7.344420 0.491165 2.203440 0.995632 27.940842 73.633029 0.699396 0.360747 -1.138423 -0.004002 0.027258 -0.020585 0.034391 0.055455 0.044882 0.000835 -0.110366 0.129798 -0.110970 0.038058 0.072912 9.954108 6.923858 -1.527129 0.687988 9.989176 -4.966891 12.949290 0.012526 187 O 7.728988 4.366899 16.394259 -0.552408 33.457316 0.50119416E+03 0.11851020E+05 8.219719 6.891911 0.518176 2.215418 0.997580 27.512750 71.964287 0.728873 0.355389 -1.140706 0.015843 0.020945 -0.011779 0.028783 0.005954 0.009148 -0.037531 0.018264 -0.151335 -0.068462 0.032144 0.036318 9.361878 9.235829 3.641121 -3.396864 9.016886 -2.020169 9.832919 0.046885 188 O -1.212793 6.330204 17.061647 -0.575949 41.380060 0.64167631E+03 0.16182168E+05 9.637212 7.978651 -0.035614 2.025507 0.995383 28.872095 78.665061 0.652847 0.372027 -1.124768 0.025345 -0.024155 -0.024075 0.042490 -0.045071 0.063262 0.026498 -0.002886 -0.042926 -0.092878 0.025910 0.066969 11.094721 8.555410 0.007368 -1.918519 9.972864 4.720470 14.755888 0.036121 189 O 1.649626 4.874400 10.564946 -0.568953 36.297363 0.55012892E+03 0.13336945E+05 8.751668 7.271497 0.300141 2.135257 0.997107 28.243443 75.213919 0.700970 0.360425 -1.134799 -0.028240 0.018850 0.004459 0.034245 -0.038452 0.028437 0.050019 0.008821 -0.070602 -0.082054 0.027826 0.054228 10.115352 9.008683 -2.963840 -4.210683 9.663840 3.413729 11.673532 0.043716 190 O 1.779511 7.103787 10.850840 -0.573616 42.678869 0.66611025E+03 0.16931697E+05 9.803266 8.092760 0.022433 2.042233 0.996651 28.848816 78.543563 0.653542 0.368705 -1.128914 -0.001072 -0.017668 0.015801 0.023727 0.023922 0.054704 -0.037311 0.012155 -0.137834 -0.092595 0.034192 0.058403 11.325439 9.250490 2.381982 -3.162898 11.877818 -4.654711 12.848008 0.028975 191 O 1.397175 12.869278 8.627973 -0.592323 41.198137 0.58031521E+03 0.14236027E+05 9.550655 7.445837 0.271593 2.119674 0.996567 28.607045 76.250320 0.696926 0.358257 -1.138258 -0.012904 0.024952 0.029609 0.040814 -0.033313 -0.010993 0.041465 0.061877 -0.015453 -0.064286 0.003374 0.060911 11.683314 8.758475 -5.474385 -2.591328 16.501195 2.667897 9.790272 0.047378 192 O 0.038621 12.732411 10.387765 -0.555216 32.644794 0.48549138E+03 0.11361669E+05 8.045353 6.770473 0.856010 2.318950 0.997940 27.461800 70.907664 0.739193 0.354069 -1.144488 0.007368 0.001825 -0.017533 0.019106 0.066804 0.036134 -0.040780 0.066069 0.113455 -0.112666 0.047664 0.065002 8.942696 5.789464 0.621377 -2.133821 10.424295 -3.713865 10.614328 0.011464 193 O 0.868380 9.434029 9.267500 -0.626183 46.847423 0.76610503E+03 0.20209187E+05 10.446204 8.653015 -0.218434 1.940140 0.997249 30.568995 85.373678 0.633531 0.366503 -1.128211 -0.048409 -0.013316 0.001830 0.050240 -0.010875 0.047321 0.023719 0.016417 0.037220 -0.054896 -0.001582 0.056479 12.379753 17.289131 1.403005 4.489915 9.299577 -0.047963 10.550552 0.056936 194 O -0.120020 10.168113 7.408646 -0.576945 37.105710 0.56261569E+03 0.13671741E+05 8.867350 7.361764 0.477978 2.199089 0.995539 27.968268 73.778270 0.697768 0.361229 -1.137872 -0.004031 -0.026426 0.020197 0.033504 -0.055509 -0.044789 0.001373 -0.109567 0.130274 -0.110650 0.037375 0.073275 9.978430 6.941973 1.531436 -0.688598 10.012425 -4.979148 12.980892 0.012533 195 O 2.839332 11.028322 10.920401 -0.553109 33.463915 0.50131095E+03 0.11854271E+05 8.219919 6.891955 0.511986 2.213139 0.997543 27.520248 71.981382 0.729003 0.355311 -1.140789 0.015685 -0.020629 0.012561 0.028799 -0.005369 -0.009157 -0.037900 0.017776 -0.149950 -0.068313 0.032796 0.035517 9.362196 9.236726 -3.641441 3.397246 9.016599 -2.020921 9.833263 0.046819 196 O 3.676924 9.065016 10.253013 -0.575278 41.305135 0.64026688E+03 0.16136414E+05 9.622433 7.967331 -0.029183 2.027709 0.995482 28.848442 78.554517 0.653678 0.371788 -1.125042 0.025016 0.024793 0.024732 0.043037 0.044336 -0.062911 0.027085 -0.003063 -0.042066 -0.092511 0.026552 0.065959 11.076099 8.540478 -0.007496 1.912532 9.958192 4.712821 14.729626 0.036023 197 O -3.240034 10.520820 16.749713 -0.568659 36.242253 0.54914802E+03 0.13306371E+05 8.739422 7.262589 0.301952 2.136051 0.997090 28.229798 75.142612 0.701796 0.360184 -1.135061 -0.027972 -0.019106 -0.004661 0.034194 0.038130 -0.028888 0.049699 0.008307 -0.072263 -0.082003 0.028065 0.053939 10.099257 8.993594 2.958047 4.200555 9.650747 3.407701 11.653429 0.043673 198 O 6.669221 8.291433 16.463820 -0.572150 42.627045 0.66512812E+03 0.16900660E+05 9.795615 8.087261 0.021415 2.042374 0.996569 28.829673 78.479828 0.653701 0.368747 -1.128870 -0.001218 0.018876 -0.015896 0.024708 -0.023860 -0.054690 -0.036864 0.011750 -0.140021 -0.092671 0.034225 0.058446 11.315322 9.241315 -2.379439 3.158212 11.868082 -4.649279 12.836570 0.029047 199 N -0.308357 11.826839 14.687457 -0.188032 25.426824 0.40771838E+03 0.93136367E+04 7.203400 6.433277 -0.261269 1.986773 0.995192 25.689126 69.835535 0.704387 0.380659 -1.102289 -0.035009 0.025604 -0.110341 0.118560 -0.019747 0.013383 0.028534 0.002056 -0.033478 -0.043315 0.013258 0.030057 7.690659 6.368287 -1.596129 -0.740494 8.535565 0.377218 8.168124 -0.000130 200 N 4.581286 3.568382 12.627203 -0.190854 25.483852 0.40893261E+03 0.93478718E+04 7.212615 6.441742 -0.258597 1.987195 0.995079 25.721610 69.937186 0.704140 0.380528 -1.102437 -0.035097 -0.025939 0.110743 0.119032 0.020077 -0.014033 0.028228 0.001668 -0.030949 -0.043402 0.013671 0.029732 7.700585 6.375945 1.601834 0.742683 8.548030 0.378683 8.177781 -0.000129 201 N 5.198170 3.969090 3.522316 -0.188031 25.426753 0.40771681E+03 0.93135866E+04 7.203372 6.433254 -0.261244 1.986782 0.995192 25.689054 69.835161 0.704391 0.380657 -1.102291 0.035010 -0.025604 0.110340 0.118559 -0.019748 0.013382 0.028535 0.002056 -0.033474 -0.043315 0.013257 0.030058 7.690629 6.368245 -1.596104 -0.740470 8.535554 0.377214 8.168088 -0.000130 202 N 0.308527 12.227547 5.582570 -0.190854 25.483857 0.40893293E+03 0.93478811E+04 7.212616 6.441746 -0.258600 1.987194 0.995079 25.721622 69.937232 0.704139 0.380528 -1.102437 0.035097 0.025939 -0.110743 0.119031 0.020077 -0.014033 0.028228 0.001668 -0.030949 -0.043403 0.013671 0.029732 7.700581 6.375945 1.601825 0.742683 8.548017 0.378680 8.177782 -0.000129 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 18.000006 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= 111796 The rms potential error without charges in kcal/mol is= 7.00669 The rms potential error with partial charges in kcal/mol is= 0.64808 The RRMSE value at monopole order= 0.09249 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.63453 The RRMSE value at monopole order with cloud penetration is= 0.09056 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.45788 The RRMSE value at dipole order= 0.06535 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.43572 The RRMSE value at dipole order with cloud penetration= 0.06219 ****************************************************** 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.