244 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.917900 0.000000 0.000000 }, { 0.000000 16.766000 0.000000 }, { 7.458960 8.383023 13.825042 }] Cu 3.729480 4.191511 6.912521 0.718653 Cu 11.188430 4.191511 6.912521 0.744997 Cu 11.188430 12.574511 6.912521 0.745724 Cu 3.729480 12.574511 6.912521 0.719954 H 17.662798 6.750001 5.748452 0.096147 H 3.574332 8.741801 4.883005 0.142486 H 7.281431 7.350224 5.494072 0.138437 H 6.372932 5.383573 6.412054 0.104957 H 6.844336 9.804765 5.040610 0.126270 H 5.392824 10.200442 4.484844 0.126792 H 12.684700 17.134874 13.056370 0.140410 H 2.277965 4.704544 2.787128 0.121718 H 1.148679 4.459757 0.763142 0.108377 H 12.173011 18.399018 5.748452 0.095096 H 11.343575 16.407216 4.883005 0.141996 H 7.636477 17.798795 5.494072 0.138650 H 8.544978 19.765448 6.412054 0.103608 H 8.073571 15.344252 5.040610 0.125019 H 9.525082 14.948573 4.484844 0.126855 H 17.151119 8.014170 13.056370 0.140971 H 12.639939 3.678465 2.787128 0.122224 H 13.769222 3.923245 0.763142 0.109568 H 4.714062 18.399022 8.076590 0.096147 H 18.802528 16.407222 8.942037 0.142486 H 15.095429 17.798799 8.330970 0.138437 H 16.003928 19.765450 7.412988 0.104957 H 15.532524 15.344258 8.784432 0.126270 H 16.984036 14.948581 9.340198 0.126792 H 9.692160 8.014149 0.768672 0.140410 H 20.098895 20.444479 11.037914 0.121718 H 21.228181 20.689266 13.061900 0.108377 H 10.203849 6.750005 8.076590 0.095096 H 11.033285 8.741807 8.942037 0.141996 H 14.740383 7.350228 8.330970 0.138650 H 13.831882 5.383575 7.412988 0.103608 H 14.303289 9.804771 8.784432 0.125019 H 12.851778 10.200450 9.340198 0.126855 H 5.225741 17.134853 0.768672 0.140971 H 9.736921 21.470558 11.037914 0.122223 H 8.607638 21.225778 13.061900 0.109568 H 12.173012 15.133005 8.076590 0.094597 H 11.343578 17.124807 8.942037 0.142163 H 7.636479 15.733228 8.330970 0.138894 H 8.544978 13.766575 7.412988 0.104837 H 8.073574 18.187771 8.784432 0.125904 H 9.525086 18.583450 9.340198 0.126030 H 2.233210 8.751853 0.768672 0.140451 H 12.639945 13.087558 11.037914 0.122325 H 13.769231 12.842778 13.061900 0.109057 H 17.662799 10.016022 8.076590 0.096271 H 18.492235 8.024222 8.942037 0.141076 H 7.281433 9.415799 8.330970 0.138974 H 6.372932 11.382450 7.412988 0.103525 H 6.844339 6.961258 8.784432 0.124897 H 5.392828 6.565581 9.340198 0.126487 H 12.684691 16.397149 0.768672 0.140971 H 17.195871 12.061479 11.037914 0.121323 H 16.066588 12.306266 13.061900 0.108492 H 10.203848 10.016018 5.748452 0.094597 H 11.033282 8.024216 4.883005 0.142163 H 14.740381 9.415795 5.494072 0.138894 H 13.831882 11.382448 6.412054 0.104837 H 14.303286 6.961252 5.040610 0.125904 H 12.851774 6.565573 4.484844 0.126030 H 20.143650 16.397170 13.056370 0.140451 H 9.736915 12.061465 2.787128 0.122325 H 8.607629 12.306245 0.763142 0.109057 H 4.714061 15.133001 5.748452 0.096271 H 3.884625 17.124801 4.883005 0.141076 H 15.095427 15.733224 5.494072 0.138974 H 16.003928 13.766573 6.412054 0.103525 H 15.532521 18.187765 5.040610 0.124897 H 16.984032 18.583442 4.484844 0.126487 H 9.692169 8.751874 13.056370 0.140971 H 5.180989 13.087544 2.787128 0.121322 H 6.310272 12.842757 0.763142 0.108491 C 3.686217 6.870716 5.709742 0.092126 C 4.172540 8.064455 5.176096 -0.179426 C 5.516643 8.238821 5.079320 0.157306 C 6.338620 7.244598 5.543842 -0.183755 C 5.789641 6.062596 6.094079 0.091879 C 6.083523 9.491240 4.487609 -0.139006 C 7.824441 8.850776 2.770538 0.437828 C 5.688197 9.243099 2.018456 0.438867 C 6.502713 8.802151 0.859918 -0.048946 C 13.572315 16.989010 13.360521 -0.077294 C 14.591207 16.561476 12.531018 -0.044628 C 16.350022 4.593893 5.270106 0.577556 C 15.589208 4.345754 3.978847 -0.034230 C 16.269464 4.498322 2.784363 -0.113970 C 15.602633 4.349103 1.584350 -0.105334 C 11.231691 18.278303 5.709742 0.094532 C 10.745367 17.084563 5.176096 -0.179816 C 9.401264 16.910196 5.079320 0.158593 C 8.579288 17.904421 5.543842 -0.186810 C 9.128267 19.086425 6.094079 0.096653 C 8.834384 15.657775 4.487609 -0.137325 C 7.093463 16.298233 2.770538 0.438439 C 9.229706 15.905908 2.018456 0.437559 C 8.415188 16.346851 0.859918 -0.045199 C 16.263504 8.160034 13.360521 -0.080603 C 15.244611 8.587566 12.531018 -0.044763 C 13.485785 3.789125 5.270106 0.581536 C 14.246597 4.037259 3.978847 -0.034728 C 13.566340 3.884687 2.784363 -0.115102 C 14.233170 4.033902 1.584350 -0.105825 C 18.690643 18.278307 8.115300 0.092126 C 18.204320 17.084568 8.648946 -0.179426 C 16.860217 16.910202 8.745722 0.157306 C 16.038240 17.904425 8.281200 -0.183755 C 16.587219 19.086427 7.730963 0.091880 C 16.293337 15.657783 9.337433 -0.139006 C 14.552419 16.298247 11.054504 0.437828 C 16.688663 15.905924 11.806586 0.438866 C 15.874147 16.346872 12.965124 -0.048941 C 8.804545 8.160013 0.464521 -0.077295 C 7.785653 8.587547 1.294024 -0.044624 C 6.026838 20.555130 8.554936 0.577556 C 6.787652 20.803269 9.846195 -0.034230 C 6.107396 20.650701 11.040679 -0.113970 C 6.774227 20.799920 12.240692 -0.105333 C 11.145169 6.870720 8.115300 0.094532 C 11.631493 8.064460 8.648946 -0.179816 C 12.975596 8.238827 8.745722 0.158593 C 13.797572 7.244602 8.281200 -0.186810 C 13.248593 6.062598 7.730963 0.096653 C 13.542476 9.491248 9.337433 -0.137325 C 15.283397 8.850790 11.054504 0.438439 C 13.147154 9.243115 11.806586 0.437559 C 13.961672 8.802172 12.965124 -0.045200 C 6.113356 16.988989 0.464521 -0.080603 C 7.132249 16.561457 1.294024 -0.044763 C 8.891075 21.359898 8.554936 0.581536 C 8.130263 21.111764 9.846195 -0.034728 C 8.810520 21.264336 11.040679 -0.115102 C 8.143690 21.115121 12.240692 -0.105825 C 11.231693 15.253720 8.115300 0.094709 C 10.745370 16.447460 8.648946 -0.179743 C 9.401267 16.621827 8.745722 0.158116 C 8.579290 15.627602 8.281200 -0.185475 C 9.128269 14.445598 7.730963 0.093089 C 8.834387 17.874248 9.337433 -0.138284 C 7.093469 17.233790 11.054504 0.435671 C 9.229713 17.626115 11.806586 0.437068 C 8.415197 17.185172 12.965124 -0.047915 C 1.345595 8.605989 0.464521 -0.079293 C 15.244603 8.178457 1.294024 -0.043126 C 13.485788 12.976898 8.554936 0.581608 C 14.246602 12.728764 9.846195 -0.033767 C 13.566346 12.881336 11.040679 -0.114767 C 14.233177 12.732121 12.240692 -0.105002 C 18.604119 9.895307 8.115300 0.090764 C 19.090443 8.701568 8.648946 -0.175956 C 5.516646 8.527202 8.745722 0.155924 C 6.338622 9.521425 8.281200 -0.185931 C 5.789643 10.703427 7.730963 0.096590 C 6.083526 7.274783 9.337433 -0.137088 C 7.824447 7.915247 11.054504 0.434857 C 20.606104 7.522924 11.806586 0.438291 C 21.420622 7.963872 12.965124 -0.048806 C 13.572306 16.543013 0.464521 -0.079759 C 14.591199 16.970547 1.294024 -0.041617 C 16.350025 12.172130 8.554936 0.578856 C 15.589213 12.420269 9.846195 -0.036249 C 16.269470 12.267701 11.040679 -0.112300 C 15.602640 12.416920 12.240692 -0.106388 C 11.145167 9.895303 5.709742 0.094709 C 11.631490 8.701563 5.176096 -0.179743 C 12.975593 8.527196 5.079320 0.158116 C 13.797570 9.521421 5.543842 -0.185475 C 13.248591 10.703425 6.094079 0.093089 C 13.542473 7.274775 4.487609 -0.138284 C 15.283391 7.915233 2.770538 0.435671 C 13.147147 7.522908 2.018456 0.437067 C 13.961663 7.963851 0.859918 -0.047913 C 21.031265 16.543034 13.360521 -0.079294 C 7.132257 16.970566 12.531018 -0.043124 C 8.891072 12.172125 5.270106 0.581608 C 8.130258 12.420259 3.978847 -0.033767 C 8.810514 12.267687 2.784363 -0.114767 C 8.143683 12.416902 1.584350 -0.105002 C 3.772741 15.253716 5.709742 0.090764 C 3.286417 16.447455 5.176096 -0.175956 C 16.860214 16.621821 5.079320 0.155924 C 16.038238 15.627598 5.543842 -0.185931 C 16.587217 14.445596 6.094079 0.096590 C 16.293334 17.874240 4.487609 -0.137088 C 14.552413 17.233776 2.770538 0.434856 C 1.770756 17.626099 2.018456 0.438291 C 0.956238 17.185151 0.859918 -0.048806 C 8.804554 8.606010 13.360521 -0.079759 C 7.785661 8.178476 12.531018 -0.041617 C 6.026835 12.976893 5.270106 0.578856 C 6.787647 12.728754 3.978847 -0.036249 C 6.107390 12.881322 2.784363 -0.112300 C 6.774220 12.732103 1.584350 -0.106388 N 4.472391 5.879846 6.171499 -0.209239 N 6.542993 9.239748 3.112293 -0.175307 N 10.445518 19.269174 6.171499 -0.217672 N 8.374911 15.909263 3.112293 -0.174081 N 17.904469 19.269177 7.653543 -0.209239 N 15.833867 15.909275 10.712749 -0.175307 N 11.931342 5.879849 7.653543 -0.217672 N 14.001949 9.239760 10.712749 -0.174081 N 10.445519 14.262849 7.653543 -0.215794 N 8.374917 17.622760 10.712749 -0.172491 N 4.472392 10.886177 7.653543 -0.211371 N 6.542999 7.526275 10.712749 -0.172204 N 11.931341 10.886174 6.171499 -0.215794 N 14.001943 7.526263 3.112293 -0.172491 N 17.904468 14.262846 6.171499 -0.211371 N 15.833861 17.622748 3.112293 -0.172204 O 17.483783 4.040615 5.359416 -0.550449 O 15.830880 5.324892 6.127812 -0.572236 O 8.747859 8.766947 3.541146 -0.410935 O 4.514158 9.531474 2.055507 -0.415868 O 12.352025 4.342403 5.359416 -0.559131 O 14.004929 19.824129 6.127812 -0.575223 O 6.170046 16.382064 3.541146 -0.411687 O 10.403745 15.617532 2.055507 -0.416057 O 4.893077 21.108408 8.465626 -0.550449 O 6.545980 19.824131 7.697230 -0.572236 O 13.629001 16.382076 10.283896 -0.410935 O 17.862702 15.617549 11.769535 -0.415868 O 10.024835 20.806620 8.465626 -0.559131 O 8.371931 5.324894 7.697230 -0.575223 O 16.206814 8.766959 10.283896 -0.411687 O 11.973115 9.531491 11.769535 -0.416057 O 12.352027 12.423620 8.465626 -0.559821 O 14.004930 13.707894 7.697230 -0.575180 O 6.170051 17.149959 10.283896 -0.409672 O 10.403752 17.914491 11.769535 -0.415592 O 17.483785 12.725408 8.465626 -0.550364 O 15.830881 11.441131 7.697230 -0.573355 O 8.747864 7.999076 10.283896 -0.410279 O 19.432065 7.234549 11.769535 -0.416710 O 10.024833 12.725403 5.359416 -0.559821 O 8.371930 11.441129 6.127812 -0.575180 O 16.206809 7.999064 3.541146 -0.409672 O 11.973108 7.234532 2.055507 -0.415592 O 4.893075 12.423615 5.359416 -0.550364 O 6.545979 13.707892 6.127812 -0.573355 O 13.628996 17.149947 3.541146 -0.410279 O 2.944795 17.914474 2.055507 -0.416710 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 Cu 3.729480 4.191511 6.912521 0.718653 75.083644 0.10632376E+04 0.29322604E+05 15.499474 11.349955 0.774002 2.148252 0.994290 43.377906 109.599713 0.488815 0.454349 -1.110034 -0.000000 0.000000 0.000000 0.000000 -0.019388 0.043073 0.046731 0.078486 0.174207 -0.094159 0.004249 0.089910 20.172632 20.830144 6.806807 6.391284 23.275186 -4.956579 16.412565 0.003556 2 Cu 11.188430 4.191511 6.912521 0.744997 72.663360 0.10244268E+04 0.27963833E+05 15.125416 11.100776 0.837661 2.173494 0.994366 42.827538 107.316545 0.497432 0.451084 -1.113111 0.000000 -0.000000 0.000000 0.000000 -0.019033 -0.043704 -0.047158 0.078787 0.178831 -0.094952 0.003303 0.091648 19.658092 20.286990 6.613366 -6.225457 22.660258 4.819201 16.027029 0.746189 3 Cu 11.188430 12.574511 6.912521 0.745724 72.636727 0.10237608E+04 0.27941273E+05 15.124052 11.098065 0.830155 2.171517 0.994252 42.812237 107.271820 0.497429 0.451157 -1.113060 0.000000 0.000000 0.000000 0.000000 0.018645 0.044559 -0.046671 0.079307 0.176385 -0.094548 0.002868 0.091680 19.658925 20.290037 -6.614647 6.226664 22.659650 4.818761 16.027090 -0.745838 4 Cu 3.729480 12.574511 6.912521 0.719954 75.008670 0.10619387E+04 0.29277972E+05 15.490929 11.343883 0.769606 2.147356 0.994311 43.350556 109.515815 0.488888 0.454418 -1.109987 -0.000000 -0.000000 0.000000 0.000000 0.018824 -0.042934 0.046173 0.076165 0.175980 -0.092864 0.002925 0.089939 20.161133 20.812103 -6.797998 -6.388635 23.266313 -4.955630 16.404983 -0.005383 5 H 17.662798 6.750001 5.748452 0.096147 1.221011 0.87045322E+01 0.88068874E+02 1.935303 1.754663 -1.427931 2.189195 0.992617 3.953969 11.573937 0.456410 1.326397 -0.696289 -0.047778 0.000641 -0.002852 0.047867 -0.008849 -0.000329 0.001648 0.006359 -0.032901 -0.011208 -0.003735 0.014943 2.055391 2.926831 0.379360 0.090408 1.753787 -0.023888 1.485556 0.000001 6 H 3.574332 8.741801 4.883005 0.142486 1.115261 0.84957849E+01 0.85212066E+02 1.826351 1.746351 -1.146206 2.355741 0.995987 3.541038 10.231801 0.453647 1.346141 -0.695551 -0.024450 0.028342 -0.011872 0.039269 -0.006714 -0.002515 -0.007389 -0.003091 -0.050947 -0.019533 0.003559 0.015974 1.854869 1.998259 -0.295428 0.187157 1.962790 -0.214547 1.603559 0.000003 7 H 7.281431 7.350224 5.494072 0.138437 1.034621 0.77011995E+01 0.75020303E+02 1.705696 1.637720 -1.022282 2.409640 0.997805 3.391989 9.513769 0.481430 1.306027 -0.704092 0.038863 0.004282 0.001572 0.039130 -0.000613 0.004279 -0.003761 0.011046 -0.036230 -0.013740 0.001290 0.012450 1.732348 2.220598 0.115113 -0.081161 1.506918 -0.134055 1.469527 0.000014 8 H 6.372932 5.383573 6.412054 0.104957 1.305525 0.93119024E+01 0.95878881E+02 2.032389 1.822474 -1.458242 2.181749 0.992665 3.972260 11.754872 0.444740 1.337567 -0.694376 0.035036 -0.031304 0.015632 0.049516 -0.007799 -0.004344 -0.003746 0.005665 -0.026378 -0.012476 -0.000317 0.012794 2.170446 2.171191 -0.628599 0.397848 2.478595 -0.524122 1.861553 0.000015 9 H 6.844336 9.804765 5.040610 0.126270 1.098595 0.86406123E+01 0.88176702E+02 1.881327 1.805694 -1.553557 2.135162 0.990517 4.141402 12.596992 0.424152 1.415061 -0.678003 0.024126 0.009563 0.022110 0.034093 0.000728 0.006313 0.000043 0.006269 0.023351 -0.007161 -0.003981 0.011143 1.950701 2.026497 0.381003 0.288198 1.898332 0.230260 1.927273 0.000010 10 H 5.392824 10.200442 4.484844 0.126792 1.119607 0.89304238E+01 0.91631347E+02 1.892664 1.827450 -1.495201 2.170434 0.990770 4.028094 12.173567 0.425681 1.402330 -0.681446 -0.026920 0.024307 0.003734 0.036462 -0.007420 -0.006890 -0.002457 0.007274 -0.003210 -0.011298 0.000461 0.010837 1.947786 1.829495 -0.323951 -0.108531 2.341115 0.083701 1.672749 -0.000003 11 H 12.684700 17.134874 13.056370 0.140410 1.100073 0.79020176E+01 0.77664985E+02 1.780536 1.658394 -1.311897 2.274951 0.994037 3.562428 10.117637 0.477474 1.305175 -0.702471 -0.035445 0.006516 -0.014205 0.038737 0.001494 0.001551 0.000212 0.007884 0.001885 -0.004531 0.000002 0.004529 1.811059 2.410124 -0.162243 0.321935 1.379272 0.011408 1.643782 -0.000000 12 H 2.277965 4.704544 2.787128 0.121718 1.124389 0.85856502E+01 0.84829448E+02 1.724090 1.669842 -0.864755 2.473629 0.999067 3.286600 8.897412 0.509007 1.217892 -0.725882 0.041227 0.006800 -0.001234 0.041803 0.007749 -0.004305 0.000989 0.031946 0.010024 -0.019590 0.002361 0.017228 1.718166 2.169130 0.197842 0.010812 1.489527 -0.005941 1.495842 0.000109 13 H 1.148679 4.459757 0.763142 0.108377 1.107213 0.80271478E+01 0.77021351E+02 1.619507 1.544277 -0.756668 2.508901 0.999726 3.162755 8.100548 0.572975 1.114090 -0.751551 0.021303 0.003486 -0.033852 0.040148 0.006753 -0.001731 -0.000476 0.031221 0.035740 -0.022966 0.009640 0.013325 1.631975 1.483366 0.037727 -0.366223 1.373579 -0.093823 2.038981 0.000016 14 H 12.173011 18.399018 5.748452 0.095096 1.227843 0.87609779E+01 0.88795558E+02 1.943352 1.760896 -1.437946 2.184248 0.992467 3.967553 11.629122 0.455325 1.327230 -0.696083 0.047697 -0.000976 -0.002912 0.047796 -0.008550 0.000498 -0.001753 0.006949 -0.032801 -0.011195 -0.003577 0.014771 2.064591 2.943157 0.382266 -0.091107 1.760261 0.023973 1.490356 0.000667 15 H 11.343575 16.407216 4.883005 0.141996 1.115245 0.84949746E+01 0.85188713E+02 1.825242 1.745447 -1.142055 2.357432 0.996038 3.539511 10.221303 0.454154 1.344877 -0.695822 0.024520 -0.028357 -0.012264 0.039443 -0.006612 0.002529 0.007259 -0.003221 -0.050419 -0.019309 0.003520 0.015788 1.853635 1.996853 -0.294934 -0.186903 1.961346 0.214265 1.602707 0.000426 16 H 7.636477 17.798795 5.494072 0.138650 1.032531 0.76799666E+01 0.74733125E+02 1.700443 1.633120 -1.007206 2.415997 0.998008 3.386753 9.482073 0.483331 1.302291 -0.704867 -0.038750 -0.004318 0.001630 0.039024 -0.000623 -0.004259 0.003698 0.011085 -0.036240 -0.013707 0.001245 0.012462 1.726838 2.211925 0.114336 0.080664 1.502899 0.133405 1.465691 0.000453 17 H 8.544978 19.765448 6.412054 0.103608 1.310737 0.93498350E+01 0.96301742E+02 2.031624 1.821484 -1.455403 2.181426 0.992657 3.974949 11.738663 0.446887 1.330694 -0.695744 -0.035394 0.031777 0.015397 0.049995 -0.007661 0.004441 0.003708 0.006074 -0.026689 -0.012536 -0.000281 0.012817 2.169729 2.170524 -0.629262 -0.398058 2.477944 0.524241 1.860718 0.000683 18 H 8.073571 15.344252 5.040610 0.125019 1.100086 0.86524038E+01 0.88299710E+02 1.880737 1.805106 -1.542374 2.139306 0.990657 4.140445 12.581500 0.424995 1.412213 -0.678555 -0.024486 -0.009882 0.022476 0.034676 0.000631 -0.006299 -0.000024 0.006367 0.022921 -0.007106 -0.003939 0.011044 1.950085 2.025801 0.380994 -0.288108 1.897741 -0.230244 1.926712 -0.000009 19 H 9.525082 14.948573 4.484844 0.126855 1.116819 0.88993657E+01 0.91205707E+02 1.887254 1.822481 -1.480325 2.176647 0.990929 4.019222 12.127702 0.427017 1.399581 -0.681986 0.026998 -0.024645 0.003806 0.036753 -0.007414 0.006774 0.002514 0.007279 -0.003120 -0.011269 0.000538 0.010731 1.941983 1.824546 -0.322613 0.107898 2.333326 -0.083207 1.668076 -0.000133 20 H 17.151119 8.014170 13.056370 0.140971 1.095636 0.78584191E+01 0.77049344E+02 1.767564 1.647522 -1.293622 2.282051 0.994172 3.547855 10.029817 0.482296 1.295264 -0.704545 0.035598 -0.006104 -0.014128 0.038782 0.001146 -0.001678 -0.000087 0.007719 0.001833 -0.004337 -0.000113 0.004450 1.797369 2.388651 -0.160245 -0.317656 1.371151 -0.011337 1.632306 -0.000000 21 H 12.639939 3.678465 2.787128 0.122224 1.120715 0.85469644E+01 0.84320743E+02 1.717085 1.663424 -0.847855 2.480239 0.999219 3.281995 8.867572 0.511397 1.214018 -0.726729 -0.041006 -0.006730 -0.001299 0.041575 0.007849 0.004128 -0.000980 0.032073 0.009508 -0.019598 0.002299 0.017299 1.711136 2.158986 0.196460 -0.010833 1.484065 0.005869 1.490357 0.000129 22 H 13.769222 3.923245 0.763142 0.109568 1.107078 0.80287477E+01 0.77073400E+02 1.622967 1.547309 -0.768990 2.504891 0.999670 3.159879 8.106393 0.570574 1.118246 -0.750532 -0.020814 -0.003637 -0.033232 0.039380 0.006826 0.001900 0.000210 0.031592 0.035669 -0.023154 0.009648 0.013506 1.635567 1.486444 0.037867 0.367622 1.376199 0.094163 2.044058 0.000007 23 H 4.714062 18.399022 8.076590 0.096147 1.221010 0.87045272E+01 0.88068816E+02 1.935303 1.754663 -1.427931 2.189195 0.992617 3.953968 11.573936 0.456410 1.326398 -0.696288 0.047778 -0.000641 0.002852 0.047867 -0.008849 -0.000329 0.001648 0.006359 -0.032901 -0.011208 -0.003735 0.014943 2.055391 2.926831 0.379360 0.090408 1.753787 -0.023888 1.485556 0.000001 24 H 18.802528 16.407222 8.942037 0.142486 1.115261 0.84957852E+01 0.85212068E+02 1.826351 1.746350 -1.146206 2.355741 0.995987 3.541038 10.231800 0.453647 1.346141 -0.695551 0.024450 -0.028342 0.011872 0.039269 -0.006714 -0.002515 -0.007389 -0.003091 -0.050947 -0.019533 0.003559 0.015974 1.854869 1.998259 -0.295428 0.187157 1.962790 -0.214547 1.603559 0.000003 25 H 15.095429 17.798799 8.330970 0.138437 1.034621 0.77011998E+01 0.75020305E+02 1.705696 1.637720 -1.022282 2.409640 0.997805 3.391989 9.513768 0.481430 1.306027 -0.704092 -0.038863 -0.004282 -0.001572 0.039130 -0.000613 0.004279 -0.003761 0.011046 -0.036230 -0.013740 0.001290 0.012450 1.732348 2.220598 0.115113 -0.081161 1.506918 -0.134055 1.469527 0.000014 26 H 16.003928 19.765450 7.412988 0.104957 1.305525 0.93119031E+01 0.95878888E+02 2.032389 1.822474 -1.458242 2.181749 0.992665 3.972260 11.754871 0.444740 1.337566 -0.694376 -0.035036 0.031304 -0.015632 0.049516 -0.007799 -0.004344 -0.003746 0.005665 -0.026378 -0.012476 -0.000317 0.012794 2.170446 2.171191 -0.628599 0.397848 2.478595 -0.524122 1.861552 0.000015 27 H 15.532524 15.344258 8.784432 0.126270 1.098595 0.86406113E+01 0.88176692E+02 1.881327 1.805694 -1.553557 2.135162 0.990517 4.141402 12.596993 0.424152 1.415061 -0.678002 -0.024126 -0.009563 -0.022110 0.034093 0.000728 0.006313 0.000043 0.006269 0.023351 -0.007161 -0.003981 0.011143 1.950701 2.026497 0.381003 0.288198 1.898332 0.230260 1.927273 0.000010 28 H 16.984036 14.948581 9.340198 0.126792 1.119607 0.89304238E+01 0.91631347E+02 1.892664 1.827450 -1.495201 2.170434 0.990770 4.028094 12.173567 0.425681 1.402330 -0.681446 0.026920 -0.024307 -0.003734 0.036462 -0.007420 -0.006890 -0.002457 0.007274 -0.003210 -0.011298 0.000461 0.010837 1.947786 1.829495 -0.323951 -0.108531 2.341115 0.083701 1.672749 -0.000003 29 H 9.692160 8.014149 0.768672 0.140410 1.100074 0.79020240E+01 0.77665065E+02 1.780536 1.658395 -1.311898 2.274950 0.994037 3.562430 10.117644 0.477474 1.305175 -0.702471 0.035445 -0.006516 0.014205 0.038737 0.001494 0.001551 0.000212 0.007884 0.001885 -0.004531 0.000002 0.004529 1.811060 2.410125 -0.162243 0.321935 1.379273 0.011408 1.643782 -0.000000 30 H 20.098895 20.444479 11.037914 0.121718 1.124389 0.85856539E+01 0.84829500E+02 1.724091 1.669843 -0.864755 2.473628 0.999067 3.286600 8.897415 0.509007 1.217893 -0.725882 -0.041227 -0.006800 0.001234 0.041803 0.007749 -0.004305 0.000989 0.031946 0.010024 -0.019590 0.002361 0.017228 1.718167 2.169132 0.197843 0.010812 1.489527 -0.005941 1.495843 0.000109 31 H 21.228181 20.689266 13.061900 0.108377 1.107214 0.80271588E+01 0.77021484E+02 1.619508 1.544278 -0.756669 2.508901 0.999726 3.162757 8.100555 0.572975 1.114090 -0.751551 -0.021303 -0.003486 0.033852 0.040148 0.006753 -0.001731 -0.000476 0.031221 0.035740 -0.022966 0.009640 0.013325 1.631976 1.483367 0.037727 -0.366223 1.373579 -0.093823 2.038983 0.000016 32 H 10.203849 6.750005 8.076590 0.095096 1.227843 0.87609779E+01 0.88795558E+02 1.943352 1.760896 -1.437946 2.184248 0.992467 3.967553 11.629122 0.455325 1.327230 -0.696083 -0.047697 0.000976 0.002912 0.047796 -0.008550 0.000498 -0.001753 0.006949 -0.032801 -0.011195 -0.003577 0.014771 2.064591 2.943157 0.382266 -0.091107 1.760261 0.023972 1.490356 0.000667 33 H 11.033285 8.741807 8.942037 0.141996 1.115245 0.84949746E+01 0.85188713E+02 1.825242 1.745447 -1.142055 2.357432 0.996038 3.539511 10.221303 0.454154 1.344877 -0.695822 -0.024520 0.028357 0.012264 0.039443 -0.006612 0.002529 0.007259 -0.003221 -0.050419 -0.019309 0.003520 0.015788 1.853635 1.996853 -0.294934 -0.186903 1.961346 0.214265 1.602706 0.000426 34 H 14.740383 7.350228 8.330970 0.138650 1.032531 0.76799656E+01 0.74733111E+02 1.700443 1.633119 -1.007206 2.415997 0.998008 3.386753 9.482072 0.483331 1.302290 -0.704867 0.038750 0.004318 -0.001630 0.039024 -0.000623 -0.004259 0.003698 0.011085 -0.036240 -0.013707 0.001245 0.012462 1.726838 2.211925 0.114335 0.080664 1.502898 0.133405 1.465691 0.000453 35 H 13.831882 5.383575 7.412988 0.103608 1.310736 0.93498295E+01 0.96301680E+02 2.031624 1.821484 -1.455402 2.181426 0.992657 3.974948 11.738663 0.446887 1.330695 -0.695744 0.035394 -0.031777 -0.015397 0.049995 -0.007661 0.004441 0.003708 0.006074 -0.026689 -0.012536 -0.000281 0.012817 2.169729 2.170525 -0.629262 -0.398058 2.477945 0.524241 1.860719 0.000683 36 H 14.303289 9.804771 8.784432 0.125019 1.100086 0.86524028E+01 0.88299700E+02 1.880737 1.805106 -1.542374 2.139306 0.990657 4.140445 12.581501 0.424995 1.412213 -0.678555 0.024486 0.009882 -0.022476 0.034676 0.000631 -0.006299 -0.000024 0.006367 0.022921 -0.007106 -0.003939 0.011044 1.950085 2.025802 0.380994 -0.288108 1.897742 -0.230244 1.926712 -0.000009 37 H 12.851778 10.200450 9.340198 0.126855 1.116819 0.88993648E+01 0.91205698E+02 1.887254 1.822481 -1.480325 2.176647 0.990929 4.019222 12.127703 0.427017 1.399581 -0.681986 -0.026998 0.024645 -0.003806 0.036753 -0.007414 0.006774 0.002514 0.007279 -0.003120 -0.011269 0.000538 0.010731 1.941983 1.824546 -0.322613 0.107898 2.333326 -0.083207 1.668076 -0.000133 38 H 5.225741 17.134853 0.768672 0.140971 1.095636 0.78584191E+01 0.77049344E+02 1.767564 1.647522 -1.293622 2.282051 0.994172 3.547855 10.029817 0.482296 1.295264 -0.704545 -0.035598 0.006104 0.014128 0.038782 0.001146 -0.001678 -0.000087 0.007719 0.001833 -0.004337 -0.000113 0.004450 1.797369 2.388651 -0.160245 -0.317656 1.371151 -0.011337 1.632306 -0.000000 39 H 9.736921 21.470558 11.037914 0.122223 1.120716 0.85469683E+01 0.84320797E+02 1.717086 1.663425 -0.847855 2.480239 0.999219 3.281995 8.867575 0.511397 1.214020 -0.726729 0.041006 0.006730 0.001299 0.041575 0.007849 0.004128 -0.000980 0.032073 0.009508 -0.019598 0.002299 0.017299 1.711137 2.158988 0.196460 -0.010833 1.484066 0.005869 1.490358 0.000129 40 H 8.607638 21.225778 13.061900 0.109568 1.107079 0.80287575E+01 0.77073523E+02 1.622968 1.547310 -0.768991 2.504890 0.999670 3.159880 8.106399 0.570573 1.118247 -0.750532 0.020814 0.003637 0.033232 0.039380 0.006826 0.001900 0.000210 0.031592 0.035669 -0.023154 0.009648 0.013506 1.635569 1.486446 0.037867 0.367622 1.376200 0.094163 2.044061 0.000007 41 H 12.173012 15.133005 8.076590 0.094597 1.221989 0.87091210E+01 0.88076593E+02 1.931763 1.751710 -1.413156 2.194828 0.992744 3.950519 11.539749 0.458394 1.321239 -0.697365 0.048500 0.000466 0.003089 0.048600 0.008912 -0.000437 -0.001776 0.006731 -0.032275 -0.011044 -0.003934 0.014978 2.051415 2.920655 -0.378274 0.090218 1.750452 0.023740 1.483138 -0.000666 42 H 11.343578 17.124807 8.942037 0.142163 1.117944 0.85233804E+01 0.85581309E+02 1.831538 1.750963 -1.156571 2.351447 0.995887 3.546481 10.262124 0.452237 1.348880 -0.695010 0.024539 0.028178 0.012174 0.039299 0.006550 -0.002471 0.007318 -0.003177 -0.051835 -0.019721 0.003752 0.015969 1.860233 2.004400 0.297028 0.188181 1.968548 0.215569 1.607752 -0.000426 43 H 7.636479 15.733228 8.330970 0.138894 1.032511 0.76803111E+01 0.74752464E+02 1.702061 1.634450 -1.012768 2.413796 0.997918 3.386933 9.489872 0.482463 1.304355 -0.704445 -0.038418 0.004120 -0.001376 0.038663 0.000633 0.004288 0.003753 0.011170 -0.036875 -0.013927 0.001316 0.012611 1.728563 2.214950 -0.114585 -0.080848 1.503977 0.133560 1.466762 -0.000452 44 H 8.544978 13.766575 7.412988 0.104837 1.304013 0.92955861E+01 0.95610641E+02 2.025496 1.816870 -1.458924 2.181345 0.992671 3.964818 11.703382 0.447172 1.331687 -0.695565 -0.035257 -0.031534 -0.015271 0.049706 0.007632 -0.004297 0.003813 0.005846 -0.025760 -0.012339 -0.000226 0.012565 2.162651 2.163366 0.625549 0.395784 2.469177 0.521291 1.855409 -0.000683 45 H 8.073574 18.187771 8.784432 0.125904 1.099015 0.86435217E+01 0.88201792E+02 1.880791 1.805184 -1.548460 2.137154 0.990557 4.140173 12.587319 0.424557 1.413786 -0.678248 -0.024158 0.009621 -0.022356 0.034293 -0.000619 0.006229 -0.000009 0.006311 0.022832 -0.007061 -0.003898 0.010960 1.950121 2.025872 -0.380987 0.288092 1.897767 -0.230275 1.926724 0.000009 46 H 9.525086 18.583450 9.340198 0.126030 1.116940 0.88986492E+01 0.91172919E+02 1.885426 1.820857 -1.470734 2.180258 0.990962 4.017243 12.109793 0.427864 1.397201 -0.682453 0.027364 0.024878 -0.003804 0.037178 0.007350 -0.006866 0.002544 0.006891 -0.002937 -0.011279 0.000656 0.010622 1.939995 1.822882 0.322093 -0.107647 2.330594 -0.083044 1.666509 0.000133 47 H 2.233210 8.751853 0.768672 0.140451 1.098736 0.78876567E+01 0.77445054E+02 1.774651 1.653458 -1.297337 2.280336 0.994093 3.556526 10.077223 0.479944 1.299779 -0.703594 0.035585 0.006692 0.014000 0.038821 -0.001493 0.001602 -0.000204 0.007682 0.001812 -0.004425 -0.000063 0.004488 1.804867 2.400477 0.161330 0.319965 1.375580 -0.011377 1.638544 0.000000 48 H 12.639945 13.087558 11.037914 0.122325 1.121263 0.85553009E+01 0.84454319E+02 1.720931 1.666930 -0.866387 2.473438 0.999091 3.281429 8.879297 0.509435 1.217954 -0.725877 -0.040903 0.007012 0.001226 0.041518 -0.007562 -0.004206 -0.000924 0.031675 0.009860 -0.019344 0.002324 0.017020 1.715011 2.164661 -0.197239 0.010836 1.487036 0.005912 1.493336 -0.000129 49 H 13.769231 12.842778 13.061900 0.109057 1.107809 0.80345397E+01 0.77134321E+02 1.622754 1.547139 -0.768872 2.504649 0.999671 3.161497 8.107875 0.571072 1.117194 -0.750792 -0.020601 0.003603 0.033614 0.039588 -0.006896 -0.001938 0.000349 0.031747 0.035554 -0.023232 0.009633 0.013599 1.635336 1.486250 -0.037874 -0.367563 1.376016 0.094154 2.043741 -0.000008 50 H 17.662799 10.016022 8.076590 0.096271 1.217231 0.86735112E+01 0.87668391E+02 1.930773 1.751201 -1.430400 2.188664 0.992616 3.946509 11.542812 0.457035 1.325892 -0.696421 -0.047697 -0.000739 0.002927 0.047792 0.008736 0.000448 0.001820 0.006572 -0.032593 -0.011153 -0.003689 0.014842 2.050158 2.917538 -0.377713 -0.090132 1.750084 -0.023786 1.482852 -0.000002 51 H 18.492235 8.024222 8.942037 0.141076 1.120008 0.85373304E+01 0.85707308E+02 1.828963 1.748554 -1.138121 2.358094 0.996092 3.547539 10.245150 0.454300 1.342973 -0.696171 -0.024583 -0.028701 0.012064 0.039668 0.006665 0.002465 -0.007310 -0.002962 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0.85376243E+02 1.729007 1.674251 -0.868993 2.471043 0.999050 3.292819 8.921005 0.508260 1.218086 -0.725830 0.041222 -0.006528 0.001241 0.041755 -0.007950 0.004207 0.001016 0.032053 0.009918 -0.019711 0.002400 0.017311 1.723115 2.176752 -0.198962 -0.010880 1.493171 -0.005957 1.499422 -0.000110 58 H 16.066588 12.306266 13.061900 0.108492 1.108149 0.80379232E+01 0.77168003E+02 1.622282 1.546835 -0.763683 2.506563 0.999689 3.163297 8.110177 0.571528 1.116286 -0.751012 0.021000 -0.003512 0.033825 0.039968 -0.006800 0.001902 -0.000405 0.031656 0.035704 -0.023178 0.009619 0.013558 1.634781 1.485748 -0.037815 0.367121 1.375744 -0.094055 2.042851 -0.000017 59 H 10.203848 10.016018 5.748452 0.094597 1.221989 0.87091204E+01 0.88076585E+02 1.931763 1.751710 -1.413156 2.194828 0.992744 3.950519 11.539748 0.458394 1.321238 -0.697365 -0.048500 -0.000466 -0.003089 0.048600 0.008912 -0.000437 -0.001776 0.006731 -0.032275 -0.011044 -0.003934 0.014978 2.051415 2.920654 -0.378273 0.090218 1.750452 0.023740 1.483138 -0.000666 60 H 11.033282 8.024216 4.883005 0.142163 1.117944 0.85233804E+01 0.85581309E+02 1.831538 1.750963 -1.156571 2.351447 0.995887 3.546481 10.262124 0.452237 1.348880 -0.695010 -0.024539 -0.028178 -0.012174 0.039299 0.006550 -0.002471 0.007318 -0.003177 -0.051835 -0.019721 0.003752 0.015969 1.860233 2.004400 0.297028 0.188181 1.968548 0.215569 1.607752 -0.000426 61 H 14.740381 9.415795 5.494072 0.138894 1.032511 0.76803114E+01 0.74752466E+02 1.702061 1.634450 -1.012768 2.413796 0.997918 3.386933 9.489871 0.482463 1.304355 -0.704445 0.038418 -0.004120 0.001376 0.038663 0.000633 0.004288 0.003753 0.011170 -0.036875 -0.013927 0.001316 0.012611 1.728563 2.214950 -0.114585 -0.080848 1.503977 0.133560 1.466762 -0.000452 62 H 13.831882 11.382448 6.412054 0.104837 1.304013 0.92955867E+01 0.95610647E+02 2.025496 1.816870 -1.458924 2.181345 0.992671 3.964818 11.703381 0.447172 1.331687 -0.695565 0.035257 0.031534 0.015271 0.049706 0.007632 -0.004297 0.003813 0.005846 -0.025760 -0.012339 -0.000226 0.012565 2.162651 2.163366 0.625549 0.395784 2.469177 0.521290 1.855409 -0.000683 63 H 14.303286 6.961252 5.040610 0.125904 1.099015 0.86435207E+01 0.88201782E+02 1.880791 1.805184 -1.548460 2.137154 0.990557 4.140173 12.587320 0.424557 1.413786 -0.678248 0.024158 -0.009621 0.022356 0.034293 -0.000619 0.006229 -0.000009 0.006311 0.022832 -0.007061 -0.003898 0.010960 1.950121 2.025872 -0.380987 0.288092 1.897767 -0.230275 1.926724 0.000009 64 H 12.851774 6.565573 4.484844 0.126030 1.116940 0.88986492E+01 0.91172919E+02 1.885426 1.820857 -1.470735 2.180258 0.990962 4.017243 12.109793 0.427864 1.397201 -0.682453 -0.027364 -0.024878 0.003804 0.037178 0.007350 -0.006866 0.002544 0.006891 -0.002937 -0.011279 0.000656 0.010622 1.939995 1.822882 0.322093 -0.107647 2.330594 -0.083044 1.666509 0.000133 65 H 20.143650 16.397170 13.056370 0.140451 1.098736 0.78876596E+01 0.77445088E+02 1.774651 1.653458 -1.297337 2.280336 0.994093 3.556527 10.077226 0.479944 1.299779 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0.87668392E+02 1.930773 1.751201 -1.430400 2.188664 0.992616 3.946509 11.542812 0.457035 1.325892 -0.696421 0.047697 0.000739 -0.002927 0.047792 0.008736 0.000448 0.001820 0.006572 -0.032593 -0.011153 -0.003689 0.014842 2.050158 2.917538 -0.377713 -0.090132 1.750084 -0.023786 1.482852 -0.000002 69 H 3.884625 17.124801 4.883005 0.141076 1.120008 0.85373304E+01 0.85707308E+02 1.828963 1.748554 -1.138121 2.358094 0.996092 3.547539 10.245150 0.454300 1.342973 -0.696171 0.024583 0.028701 -0.012064 0.039668 0.006665 0.002465 -0.007310 -0.002962 -0.051231 -0.019557 0.003615 0.015942 1.857609 2.001260 0.296561 -0.187806 1.965979 -0.215243 1.605588 -0.000003 70 H 15.095427 15.733224 5.494072 0.138974 1.031168 0.76688796E+01 0.74613911E+02 1.700651 1.633321 -1.009292 2.415402 0.997974 3.385091 9.483184 0.482587 1.304495 -0.704422 -0.038423 0.004222 0.001410 0.038680 0.000630 -0.004326 -0.003693 0.011214 -0.036639 -0.013843 0.001235 0.012608 1.727050 2.212181 -0.114331 0.080661 1.503077 -0.133410 1.465892 -0.000015 71 H 16.003928 13.766573 6.412054 0.103525 1.308804 0.93339580E+01 0.96115386E+02 2.031577 1.821449 -1.448781 2.184909 0.992782 3.972498 11.737216 0.446251 1.332906 -0.695325 -0.035545 -0.031973 0.015616 0.050295 0.007521 0.004238 -0.003887 0.005885 -0.026655 -0.012492 -0.000114 0.012606 2.169662 2.170344 0.629161 -0.398056 2.477960 -0.524210 1.860682 -0.000016 72 H 15.532521 18.187765 5.040610 0.124897 1.098256 0.86318138E+01 0.88010635E+02 1.876482 1.801280 -1.529152 2.144879 0.990755 4.132034 12.537980 0.426168 1.409587 -0.679075 -0.024656 0.009866 0.022620 0.034885 -0.000629 -0.006364 -0.000076 0.006523 0.023098 -0.007223 -0.003930 0.011153 1.945475 2.021265 -0.379443 -0.287153 1.893146 0.229289 1.922014 -0.000010 73 H 16.984032 18.583442 4.484844 0.126487 1.118875 0.89206721E+01 0.91483127E+02 1.889885 1.824910 -1.483869 2.174929 0.990851 4.023608 12.146761 0.426625 1.399963 -0.681907 0.027086 0.024504 0.003711 0.036713 0.007528 0.006795 -0.002478 0.007466 -0.003211 -0.011348 0.000460 0.010889 1.944796 1.826818 0.323248 0.108206 2.337265 0.083438 1.670304 0.000002 74 H 9.692169 8.751874 13.056370 0.140971 1.094433 0.78507606E+01 0.76990964E+02 1.770079 1.649700 -1.301239 2.279691 0.994132 3.548647 10.048258 0.480451 1.299958 -0.703584 0.035640 0.006095 -0.014021 0.038780 -0.001293 -0.001766 0.000119 0.007855 0.001967 -0.004468 -0.000128 0.004596 1.800007 2.392598 0.160592 -0.318388 1.372793 0.011376 1.634631 -0.000000 75 H 5.180989 13.087544 2.787128 0.121322 1.129007 0.86296842E+01 0.85376323E+02 1.729008 1.674252 -0.868993 2.471042 0.999050 3.292820 8.921010 0.508259 1.218086 -0.725830 -0.041222 0.006528 -0.001241 0.041755 -0.007950 0.004207 0.001016 0.032053 0.009918 -0.019711 0.002400 0.017311 1.723116 2.176754 -0.198962 -0.010880 1.493172 -0.005957 1.499423 -0.000110 76 H 6.310272 12.842757 0.763142 0.108491 1.108150 0.80379366E+01 0.77168167E+02 1.622284 1.546837 -0.763684 2.506562 0.999689 3.163299 8.110185 0.571527 1.116286 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0.87631372E+04 8.734647 6.708078 -0.158093 1.975781 0.999559 25.696454 73.019967 0.611016 0.439350 -1.048956 0.009979 0.029529 -0.015383 0.034759 0.012699 -0.004975 0.003448 -0.037791 0.026037 -0.028013 0.009223 0.018791 10.468236 10.642842 2.706753 -1.987229 12.514465 -5.005591 8.247401 -0.000011 80 C 6.338620 7.244598 5.543842 -0.183755 31.939289 0.45044899E+03 0.10682786E+05 8.762060 7.088310 0.142951 2.027949 0.998479 29.473335 85.060252 0.617442 0.418284 -1.063171 0.002644 -0.014186 0.013854 0.020004 0.012625 0.006489 0.006933 0.030897 0.021403 -0.024159 0.002664 0.021495 9.877998 9.319181 0.748928 -0.410086 12.588103 -4.674727 7.726709 0.000034 81 C 5.789641 6.062596 6.094079 0.091879 27.923709 0.35190886E+03 0.79008780E+04 8.235221 6.404514 -0.089699 1.989999 0.998474 26.604663 76.417120 0.624148 0.437093 -1.044281 -0.039949 0.022903 0.000478 0.046051 -0.015463 0.009924 0.034358 0.024214 0.101189 -0.051236 0.002185 0.049051 9.462159 10.348065 0.390683 0.541033 11.438830 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1.165362 2.475572 0.998634 24.687737 61.266891 0.795877 0.351031 -1.149421 -0.030990 -0.012715 -0.016335 0.037268 -0.038587 0.069302 0.031596 -0.082317 -0.132029 -0.115469 0.036834 0.078635 7.812745 10.170838 0.022346 3.950868 4.738580 -0.127706 8.528815 -0.000039 240 O 11.973108 7.234532 2.055507 -0.415592 25.198751 0.35936345E+03 0.77944599E+04 6.656460 5.783134 1.133237 2.454457 0.999255 24.904850 61.746416 0.809152 0.348999 -1.149539 0.038662 0.007490 0.011033 0.040897 -0.012065 -0.006136 0.032215 -0.041837 -0.316585 -0.111254 0.028653 0.082602 6.967708 11.090719 0.932402 0.160852 4.617411 -0.144189 5.194995 -0.000024 241 O 4.893075 12.423615 5.359416 -0.550364 40.021958 0.58650525E+03 0.14479300E+05 9.472109 7.596008 0.007089 2.037642 0.996925 28.574534 77.329577 0.672512 0.368918 -1.125792 0.025369 0.025936 0.015488 0.039448 0.006574 -0.018335 -0.030088 0.023409 -0.066438 -0.045296 0.006815 0.038481 11.104401 15.105729 1.798751 -5.149531 9.005828 -0.651977 9.201646 -0.000801 242 O 6.545979 13.707892 6.127812 -0.573355 34.650490 0.55898994E+03 0.13558669E+05 8.415592 7.337449 0.605019 2.239005 0.995993 27.973224 73.669751 0.699158 0.361175 -1.138169 0.015262 -0.013915 -0.008728 0.022422 -0.018364 0.107185 0.003107 -0.103040 -0.098834 -0.142293 0.060266 0.082026 9.154148 9.409641 2.402777 1.556165 9.651859 2.602771 8.400944 -0.000055 243 O 13.628996 17.149947 3.541146 -0.410279 27.547379 0.37752140E+03 0.82787567E+04 7.107974 5.944946 1.164382 2.475242 0.998585 24.698046 61.302749 0.795604 0.351063 -1.149380 0.030036 0.012661 -0.015673 0.036168 -0.038674 -0.068558 -0.031599 -0.082691 -0.131638 -0.114838 0.036040 0.078799 7.817574 10.177650 0.022272 -3.953703 4.741089 0.128052 8.533982 0.000020 244 O 2.944795 17.914474 2.055507 -0.416710 25.198317 0.35937572E+03 0.77946657E+04 6.654830 5.782359 1.127820 2.452403 0.999218 24.912480 61.761817 0.809403 0.348893 -1.149644 -0.037189 -0.007647 0.010879 0.039495 -0.012351 0.006249 -0.032158 -0.043431 -0.315513 -0.110875 0.027634 0.083241 6.965275 11.085008 0.932489 -0.160245 4.616813 0.144019 5.194005 0.000013 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.002459 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= 94652 The rms potential error without charges in kcal/mol is= 4.36932 The rms potential error with partial charges in kcal/mol is= 0.48378 The RRMSE value at monopole order= 0.11072 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.48090 The RRMSE value at monopole order with cloud penetration is= 0.11006 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.42211 The RRMSE value at dipole order= 0.09661 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.40709 The RRMSE value at dipole order with cloud penetration= 0.09317 ****************************************************** 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.