134 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.386300 0.000000 0.000000 }, { 4.193160 8.548917 0.000000 }, { 4.193162 1.565222 26.715268 }] Cu 8.530556 6.729981 11.172859 0.946440 Cu 2.397144 1.509747 5.995708 0.899251 Cu 8.530553 6.876006 2.184775 0.946194 Cu 6.590297 3.547323 7.361926 0.899048 Cu 8.242066 3.384158 15.542409 0.946636 Cu 14.375478 8.604392 20.719560 0.899250 Cu 8.242069 3.238133 24.530493 0.946042 Cu 10.182325 6.566816 19.353342 0.899094 Cu 10.583437 6.802993 6.678817 0.710540 Cu 6.189185 3.311146 20.036451 0.710648 H 11.420472 4.057120 10.210575 0.131807 H 9.938614 4.466645 11.816163 0.105729 H 11.006188 2.543619 12.043243 0.129632 H 6.367732 9.056186 11.284529 0.110466 H 3.428325 1.776245 9.962123 0.123889 H 2.866444 3.070628 8.241660 0.105833 H 12.509020 8.695878 12.021871 0.407075 H 7.227316 0.999950 3.147059 0.132994 H 5.745455 0.590425 1.541471 0.106049 H 6.813034 2.513450 1.314391 0.129004 H 6.367724 4.549800 2.073105 0.111101 H 7.621475 3.280824 3.395511 0.124640 H 7.059592 1.986441 5.115974 0.105967 H 4.122711 4.910109 1.335763 0.408878 H 5.352150 6.057019 16.504693 0.131808 H 6.834008 5.647494 14.899105 0.105724 H 5.766434 7.570520 14.672025 0.129634 H 10.404890 1.057953 15.430739 0.110463 H 13.344297 8.337894 16.753145 0.123888 H 13.906178 7.043511 18.473608 0.105833 H 4.263602 1.418261 14.693397 0.407073 H 9.545306 9.114189 23.568209 0.132994 H 11.027167 9.523714 25.173797 0.106052 H 9.959588 7.600689 25.400877 0.129003 H 10.404898 5.564339 24.642163 0.111100 H 9.151147 6.833315 23.319757 0.124640 H 9.713030 8.127698 21.599294 0.105967 H 12.649911 5.204030 25.379505 0.408877 C 10.496302 4.015168 9.887054 -0.143345 C 9.661026 3.778468 11.175798 -0.170659 C 10.066922 2.424819 11.791318 -0.135500 C 10.078661 1.220929 10.817546 -0.181319 C 2.548602 1.562983 9.586240 -0.154014 C 10.516427 2.863979 8.855577 -0.167264 C 10.293354 5.347048 9.193258 0.664775 C 8.140590 3.896484 11.048099 0.583079 C 9.347378 2.174065 13.111586 0.612387 C 8.772074 0.604120 10.366593 0.647409 C 6.993349 8.863477 8.740969 0.629093 C 9.251773 2.843599 7.989735 0.651167 C 6.303146 1.041901 3.470580 -0.146015 C 5.467870 1.278601 2.181836 -0.169267 C 5.873768 2.632251 1.566316 -0.136786 C 5.885511 3.836140 2.540088 -0.180406 C 6.741752 3.494086 3.771394 -0.155167 C 6.323274 2.193091 4.502057 -0.165772 C 10.293356 8.258938 4.164376 0.665078 C 3.947434 1.160585 2.309535 0.583480 C 5.154223 2.883005 0.246048 0.612660 C 4.578926 4.452949 2.991041 0.645113 C 6.993343 4.742510 4.616665 0.628910 C 5.058621 2.213471 5.367899 0.649970 C 6.276320 6.098971 16.828214 -0.143345 C 7.111596 6.335671 15.539470 -0.170646 C 6.705700 7.689320 14.923950 -0.135505 C 6.693961 8.893210 15.897722 -0.181299 C 14.224020 8.551156 17.129028 -0.154015 C 6.256195 7.250160 17.859691 -0.167259 C 6.479268 4.767091 17.522010 0.664780 C 8.632032 6.217655 15.667169 0.583071 C 7.425244 7.940074 13.603682 0.612390 C 3.807388 0.961102 16.348675 0.647402 C 9.779273 1.250662 17.974299 0.629105 C 7.520849 7.270540 18.725533 0.651167 C 10.469476 9.072238 23.244688 -0.146019 C 11.304752 8.835538 24.533432 -0.169273 C 10.898854 7.481888 25.148952 -0.136784 C 10.887111 6.277999 24.175180 -0.180402 C 10.030870 6.620053 22.943874 -0.155169 C 10.449348 7.921048 22.213211 -0.165769 C 6.479266 1.855201 22.550892 0.665078 C 12.825188 8.953554 24.405733 0.583487 C 11.618399 7.231134 26.469220 0.612660 C 12.193696 5.661190 23.724227 0.645107 C 9.779279 5.371629 22.098603 0.628925 C 11.714001 7.900668 21.347369 0.649969 O 10.725248 5.411609 8.030610 -0.505825 O 9.824562 6.351149 9.803702 -0.559693 O 7.620641 5.060691 10.969556 -0.473522 O 7.450397 2.866241 11.110613 -0.438735 O 9.317188 3.145658 13.915716 -0.551814 O 8.877743 1.035948 13.380075 -0.536311 O 12.233949 8.514972 11.271706 -0.525141 O 8.468490 0.552343 9.198334 -0.473371 O 7.121659 7.782938 9.345802 -0.496460 O 2.993074 0.411303 7.482679 -0.515733 O 9.222419 2.177513 6.919522 -0.570551 O 8.294058 3.569244 8.347453 -0.503960 O 10.725251 8.194378 5.327024 -0.505695 O 9.824560 7.254837 3.553932 -0.559583 O 7.620642 8.545296 2.388078 -0.473188 O 3.257242 2.190828 2.247021 -0.440116 O 9.317193 3.476634 26.157186 -0.550500 O 4.684592 4.021122 -0.022441 -0.536951 O 3.847641 5.091014 2.085928 -0.526183 O 4.275343 4.504726 4.159300 -0.472627 O 7.121654 5.823049 4.011832 -0.496571 O 7.186228 4.645767 5.874955 -0.515677 O 5.029270 2.879556 6.438112 -0.570055 O 4.100904 1.487825 5.010181 -0.504007 O 6.047374 4.702530 18.684658 -0.505821 O 6.948060 3.762990 16.911566 -0.559703 O 9.151981 5.053448 15.745712 -0.473529 O 9.322225 7.247898 15.604655 -0.438602 O 7.455434 6.968481 12.799552 -0.551810 O 7.894879 9.078191 13.335193 -0.536332 O 4.538673 1.599167 15.443562 -0.525143 O 4.110972 1.012879 17.516934 -0.473270 O 9.650963 2.331201 17.369466 -0.496527 O 9.586388 1.153919 19.232589 -0.515706 O 7.550203 7.936626 19.795746 -0.570536 O 8.478564 6.544895 18.367815 -0.503964 O 6.047371 1.919761 21.388244 -0.505706 O 6.948062 2.859302 23.161336 -0.559606 O 9.151980 1.568843 24.327190 -0.473269 O 13.515380 7.923311 24.468247 -0.440142 O 7.455429 6.637505 0.558082 -0.550488 O 7.894868 4.527795 0.022441 -0.536960 O 12.924981 5.023125 24.629340 -0.526184 O 12.497279 5.609413 22.555968 -0.472587 O 9.650968 4.291090 22.703436 -0.496665 O 9.586394 5.468372 20.840313 -0.515657 O 11.743352 7.234583 20.277156 -0.570038 O 12.671718 8.626314 21.705087 -0.504013 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 8.530556 6.729981 11.172859 0.946440 48.706361 0.77386951E+03 0.19648895E+05 11.620566 9.669146 1.110671 2.290276 0.999818 38.527321 92.416413 0.532471 0.453043 -1.114448 -0.022579 0.062208 -0.054602 0.085796 0.113323 -0.078721 0.008656 -0.020848 -0.080168 -0.139560 -0.001987 0.141547 13.375977 10.430999 -3.171022 -4.495338 14.112952 3.871365 15.583982 0.607876 2 Cu 2.397144 1.509747 5.995708 0.899251 46.415079 0.77668387E+03 0.19778005E+05 11.317660 9.735839 1.125354 2.294727 0.999797 38.980988 94.258569 0.525574 0.457650 -1.109399 -0.027061 -0.033323 -0.056708 0.071123 -0.061866 0.003497 -0.048749 0.089000 0.116289 -0.107828 0.029354 0.078473 12.579789 16.175546 -1.502955 -5.510337 7.839531 -0.167238 13.724290 0.642684 3 Cu 8.530553 6.876006 2.184775 0.946194 48.710348 0.77405964E+03 0.19654937E+05 11.621064 9.670436 1.105705 2.288633 0.999816 38.531520 92.429462 0.532427 0.453053 -1.114442 -0.022533 -0.062032 0.054459 0.085566 -0.113411 0.077933 0.008739 -0.021352 -0.079554 -0.139177 -0.002005 0.141182 13.375861 10.430970 3.171081 4.493080 14.114285 3.869722 15.582327 0.608775 4 Cu 6.590297 3.547323 7.361926 0.899048 46.453581 0.77746498E+03 0.19803354E+05 11.325511 9.742190 1.123628 2.293972 0.999784 38.988589 94.297447 0.525272 0.457787 -1.109289 -0.027335 0.033578 0.056441 0.071136 0.062542 -0.003427 -0.048714 0.089683 0.115854 -0.108448 0.029630 0.078818 12.588915 16.188508 1.504536 5.515408 7.844641 -0.167026 13.733594 0.642440 5 Cu 8.242066 3.384158 15.542409 0.946636 48.691643 0.77359197E+03 0.19639876E+05 11.617615 9.666874 1.111423 2.290542 0.999818 38.524489 92.401743 0.532584 0.452993 -1.114491 0.022588 -0.062204 0.054610 0.085801 0.113334 -0.078760 0.008673 -0.020875 -0.080156 -0.139608 -0.001957 0.141564 13.372404 10.428430 -3.169950 -4.493977 14.109043 3.870039 15.579738 0.607850 6 Cu 14.375478 8.604392 20.719560 0.899250 46.415293 0.77668781E+03 0.19778140E+05 11.317735 9.735898 1.125308 2.294713 0.999797 38.980867 94.258509 0.525570 0.457654 -1.109396 0.027059 0.033320 0.056709 0.071122 -0.061863 0.003500 -0.048747 0.088999 0.116290 -0.107824 0.029351 0.078473 12.579881 16.175653 -1.502972 -5.510398 7.839581 -0.167226 13.724409 0.642690 7 Cu 8.242069 3.238133 24.530493 0.946042 48.720534 0.77425121E+03 0.19661126E+05 11.622949 9.671874 1.105384 2.288505 0.999816 38.534124 92.440490 0.532364 0.453076 -1.114422 0.022537 0.062019 -0.054459 0.085557 -0.113408 0.077921 0.008727 -0.021327 -0.079520 -0.139159 -0.002017 0.141176 13.378158 10.432620 3.171773 4.493944 14.116797 3.870561 15.585058 0.608882 8 Cu 10.182325 6.566816 19.353342 0.899094 46.451567 0.77742341E+03 0.19802017E+05 11.325165 9.741909 1.123660 2.293989 0.999784 38.987860 94.294815 0.525282 0.457785 -1.109291 0.027332 -0.033574 -0.056445 0.071136 0.062546 -0.003428 -0.048719 0.089687 0.115870 -0.108456 0.029631 0.078825 12.588517 16.187973 1.504485 5.515188 7.844426 -0.167029 13.733151 0.642489 9 Cu 10.583437 6.802993 6.678817 0.710540 67.613063 0.11454979E+04 0.32297149E+05 14.951516 12.186513 0.641031 2.083362 0.999954 43.773303 113.102067 0.446828 0.486179 -1.087622 0.012075 0.000210 -0.000348 0.012082 -0.000069 0.000105 -0.039321 -0.105365 -0.143552 -0.059233 -0.028757 0.087990 17.221570 9.811812 -0.000267 0.000121 19.210084 -10.893643 22.642814 0.257868 10 Cu 6.189185 3.311146 20.036451 0.710648 67.606792 0.11453663E+04 0.32292475E+05 14.950578 12.185772 0.641066 2.083391 0.999954 43.771441 113.095148 0.446844 0.486175 -1.087625 -0.012077 -0.000213 0.000344 0.012084 -0.000069 0.000103 -0.039318 -0.105365 -0.143542 -0.059228 -0.028759 0.087987 17.220488 9.811224 -0.000287 0.000152 19.208857 -10.892917 22.641381 0.257964 11 H 11.420472 4.057120 10.210575 0.131807 0.951878 0.74578858E+01 0.71524163E+02 1.579105 1.580897 -0.609333 2.600732 0.999801 3.218288 8.736942 0.508213 1.256675 -0.716324 0.039826 -0.001126 0.016972 0.043307 0.005564 0.002627 0.005361 0.011679 0.004543 -0.010317 0.000405 0.009912 1.580100 1.814723 0.042354 0.130013 1.461214 -0.016627 1.464363 0.000743 12 H 9.938614 4.466645 11.816163 0.105729 1.356594 0.11659028E+02 0.12553891E+03 2.005644 1.977356 -1.424903 2.185968 0.991673 3.969256 11.570605 0.452326 1.257589 -0.713285 0.023792 0.018118 0.033308 0.044763 0.009838 0.007551 0.009375 0.021397 0.011743 -0.018401 -0.001462 0.019863 2.016893 1.695171 0.059680 0.064447 2.211966 0.311996 2.143542 -0.000125 13 H 11.006188 2.543619 12.043243 0.129632 1.054172 0.85868793E+01 0.85979579E+02 1.739116 1.734586 -0.949252 2.438877 0.996313 3.497676 9.954979 0.465542 1.313976 -0.702830 0.041096 0.008450 0.010176 0.043172 0.006673 0.007270 0.008862 0.008332 -0.014146 -0.012352 -0.003597 0.015949 1.750114 1.950828 -0.053919 0.178750 1.577801 -0.068367 1.721712 0.000827 14 H 6.367732 9.056186 11.284529 0.110466 1.114426 0.89382823E+01 0.92210647E+02 1.900684 1.837022 -1.698979 2.052413 0.990366 4.406770 13.583032 0.419347 1.415814 -0.676290 0.018624 -0.023243 0.018378 0.034997 0.004853 -0.001368 -0.008463 -0.014758 -0.000179 -0.009053 -0.004962 0.014015 1.955337 1.782886 -0.379164 0.220018 2.075552 -0.337646 2.007574 0.000870 15 H 3.428325 1.776245 9.962123 0.123889 0.976292 0.78618380E+01 0.77086557E+02 1.656097 1.663354 -0.761643 2.525123 0.998332 3.460415 9.780913 0.473342 1.319704 -0.701303 0.035105 0.010599 0.019729 0.041640 0.001508 0.001713 -0.003232 0.014922 -0.007868 -0.008344 -0.000753 0.009097 1.656830 1.898895 0.015626 0.110457 1.524764 0.010191 1.546831 0.000362 16 H 2.866444 3.070628 8.241660 0.105833 1.157433 0.94895771E+01 0.99007968E+02 1.928796 1.877995 -1.560480 2.117344 0.990578 4.315479 13.216635 0.421221 1.393712 -0.681465 0.037178 0.012731 -0.013017 0.041397 0.005138 0.000247 -0.004824 0.015611 -0.016103 -0.010776 -0.001334 0.012110 1.965299 2.080479 0.045512 -0.459574 1.762847 -0.074289 2.052573 0.000149 17 H 12.509020 8.695878 12.021871 0.407075 0.393765 0.22462091E+01 0.16487807E+02 0.978592 0.948584 -1.182055 2.472862 0.999997 2.234560 5.903922 0.555470 1.502218 -0.663078 -0.003729 -0.004606 0.016389 0.017428 0.002190 -0.007371 -0.009792 0.000310 0.004241 -0.010907 -0.002751 0.013658 0.986455 0.877984 0.058264 0.089253 0.869342 0.071674 1.212039 0.000226 18 H 7.227316 0.999950 3.147059 0.132994 0.947338 0.74137606E+01 0.71009215E+02 1.575648 1.577571 -0.613690 2.600351 0.999818 3.210064 8.714454 0.507995 1.258840 -0.715878 0.039342 0.000989 -0.016730 0.042763 -0.005540 -0.002661 0.005174 0.011355 0.004421 -0.010051 0.000267 0.009784 1.576623 1.809960 -0.042139 -0.129290 1.458415 -0.016582 1.461493 0.000743 19 H 5.745455 0.590425 1.541471 0.106049 1.357541 0.11670675E+02 0.12570680E+03 2.007269 1.978916 -1.431799 2.183033 0.991516 3.970900 11.580690 0.451912 1.258317 -0.713119 0.023995 -0.017657 -0.033039 0.044487 -0.009817 -0.007724 0.009665 0.021261 0.011746 -0.018476 -0.001621 0.020097 2.018567 1.696509 -0.059667 -0.064493 2.213781 0.312213 2.145413 -0.000122 20 H 6.813034 2.513450 1.314391 0.129004 1.055567 0.86009664E+01 0.86151984E+02 1.740336 1.735733 -0.950846 2.437877 0.996373 3.500260 9.962656 0.465520 1.313560 -0.702918 0.041429 -0.008590 -0.010221 0.043527 -0.006699 -0.007192 0.008878 0.008314 -0.013849 -0.012308 -0.003595 0.015903 1.751375 1.952383 0.054026 -0.179041 1.578807 -0.068461 1.722935 0.000827 21 H 6.367724 4.549800 2.073105 0.111101 1.111022 0.89033945E+01 0.91755923E+02 1.896614 1.833342 -1.693244 2.055371 0.990389 4.396859 13.543053 0.419822 1.415672 -0.676345 0.018562 0.023151 -0.018348 0.034888 -0.004780 0.001185 -0.008389 -0.014947 -0.000154 -0.009132 -0.004812 0.013944 1.950994 1.779153 0.377718 -0.219131 2.070807 -0.336354 2.003022 0.000868 22 H 7.621475 3.280824 3.395511 0.124640 0.975948 0.78596912E+01 0.77070717E+02 1.656546 1.663807 -0.761814 2.525149 0.998265 3.460937 9.787062 0.472923 1.320784 -0.701064 0.034797 -0.010606 -0.019381 0.041219 -0.001479 -0.001722 -0.003044 0.015203 -0.007439 -0.008296 -0.000872 0.009168 1.657286 1.899370 -0.015599 -0.110441 1.525217 0.010219 1.547270 0.000362 23 H 7.059592 1.986441 5.115974 0.105967 1.156743 0.94828400E+01 0.98937601E+02 1.929573 1.878551 -1.568904 2.114370 0.990599 4.315646 13.224776 0.420673 1.395528 -0.681123 0.036832 -0.012794 0.012922 0.041076 -0.005093 -0.000271 -0.004886 0.015971 -0.016200 -0.010924 -0.001322 0.012246 1.966146 2.081826 -0.045746 0.460558 1.763071 -0.074494 2.053543 0.000149 24 H 4.122711 4.910109 1.335763 0.408878 0.390672 0.22260855E+01 0.16318186E+02 0.977417 0.947537 -1.184598 2.474403 0.999995 2.229702 5.904627 0.552452 1.512453 -0.661353 -0.003892 0.004657 -0.016042 0.017152 -0.002353 0.007212 -0.009839 0.000228 0.004218 -0.010785 -0.002891 0.013676 0.985249 0.877068 -0.058133 -0.088989 0.868454 0.071462 1.210226 0.000226 25 H 5.352150 6.057019 16.504693 0.131808 0.951869 0.74577981E+01 0.71523105E+02 1.579095 1.580888 -0.609330 2.600735 0.999801 3.218272 8.736883 0.508215 1.256675 -0.716324 -0.039827 0.001126 -0.016972 0.043307 0.005564 0.002627 0.005361 0.011678 0.004543 -0.010317 0.000405 0.009912 1.580090 1.814710 0.042353 0.130011 1.461206 -0.016627 1.464355 0.000743 26 H 6.834008 5.647494 14.899105 0.105724 1.356692 0.11660109E+02 0.12555344E+03 2.005735 1.977442 -1.424978 2.185925 0.991672 3.969407 11.571171 0.452318 1.257581 -0.713286 -0.023794 -0.018116 -0.033308 0.044763 0.009840 0.007552 0.009374 0.021404 0.011746 -0.018405 -0.001461 0.019866 2.016985 1.695239 0.059686 0.064453 2.212069 0.312019 2.143647 -0.000124 27 H 5.766434 7.570520 14.672025 0.129634 1.054170 0.85868671E+01 0.85979456E+02 1.739117 1.734587 -0.949255 2.438876 0.996313 3.497673 9.954982 0.465541 1.313979 -0.702829 -0.041096 -0.008450 -0.010176 0.043172 0.006673 0.007270 0.008861 0.008332 -0.014148 -0.012352 -0.003597 0.015949 1.750115 1.950827 -0.053919 0.178749 1.577803 -0.068367 1.721714 0.000827 28 H 10.404890 1.057953 15.430739 0.110463 1.114438 0.89384106E+01 0.92212297E+02 1.900697 1.837034 -1.698988 2.052407 0.990366 4.406806 13.583165 0.419346 1.415811 -0.676291 -0.018623 0.023242 -0.018378 0.034997 0.004854 -0.001368 -0.008463 -0.014760 -0.000177 -0.009055 -0.004961 0.014016 1.955351 1.782897 -0.379168 0.220021 2.075566 -0.337651 2.007589 0.000869 29 H 13.344297 8.337894 16.753145 0.123888 0.976301 0.78619367E+01 0.77087777E+02 1.656108 1.663365 -0.761642 2.525123 0.998332 3.460430 9.780976 0.473340 1.319705 -0.701303 -0.035105 -0.010599 -0.019729 0.041640 0.001508 0.001712 -0.003232 0.014922 -0.007867 -0.008344 -0.000753 0.009097 1.656842 1.898908 0.015626 0.110457 1.524775 0.010192 1.546842 0.000361 30 H 13.906178 7.043511 18.473608 0.105833 1.157434 0.94895794E+01 0.99008011E+02 1.928798 1.877996 -1.560481 2.117344 0.990578 4.315479 13.216642 0.421220 1.393714 -0.681465 -0.037178 -0.012731 0.013018 0.041397 0.005138 0.000247 -0.004824 0.015611 -0.016102 -0.010776 -0.001334 0.012109 1.965301 2.080480 0.045512 -0.459575 1.762848 -0.074289 2.052575 0.000149 31 H 4.263602 1.418261 14.693397 0.407073 0.393768 0.22462328E+01 0.16488046E+02 0.978601 0.948594 -1.182049 2.472863 0.999997 2.234583 5.904019 0.555463 1.502231 -0.663076 0.003728 0.004605 -0.016389 0.017428 0.002190 -0.007371 -0.009792 0.000310 0.004242 -0.010907 -0.002751 0.013658 0.986464 0.877993 0.058265 0.089251 0.869351 0.071674 1.212049 0.000226 32 H 9.545306 9.114189 23.568209 0.132994 0.947332 0.74136991E+01 0.71008462E+02 1.575640 1.577564 -0.613690 2.600352 0.999818 3.210053 8.714408 0.507997 1.258839 -0.715879 -0.039342 -0.000989 0.016729 0.042763 -0.005540 -0.002660 0.005174 0.011355 0.004421 -0.010051 0.000267 0.009784 1.576615 1.809951 -0.042139 -0.129289 1.458408 -0.016582 1.461486 0.000743 33 H 11.027167 9.523714 25.173797 0.106052 1.357486 0.11670074E+02 0.12569874E+03 2.007220 1.978870 -1.431753 2.183060 0.991517 3.970818 11.580391 0.451915 1.258323 -0.713118 -0.023995 0.017657 0.033040 0.044488 -0.009816 -0.007724 0.009666 0.021258 0.011745 -0.018475 -0.001621 0.020096 2.018518 1.696472 -0.059663 -0.064490 2.213727 0.312201 2.145355 -0.000122 34 H 9.959588 7.600689 25.400877 0.129003 1.055565 0.86009445E+01 0.86151704E+02 1.740333 1.735731 -0.950847 2.437877 0.996373 3.500255 9.962636 0.465520 1.313560 -0.702918 -0.041429 0.008591 0.010222 0.043527 -0.006699 -0.007192 0.008878 0.008314 -0.013848 -0.012308 -0.003595 0.015904 1.751372 1.952380 0.054025 -0.179041 1.578805 -0.068461 1.722932 0.000827 35 H 10.404898 5.564339 24.642163 0.111100 1.111023 0.89033907E+01 0.91755843E+02 1.896611 1.833340 -1.693234 2.055375 0.990390 4.396858 13.543031 0.419823 1.415669 -0.676345 -0.018562 -0.023150 0.018348 0.034887 -0.004780 0.001185 -0.008389 -0.014947 -0.000156 -0.009132 -0.004812 0.013944 1.950992 1.779152 0.377719 -0.219130 2.070806 -0.336353 2.003017 0.000866 36 H 9.151147 6.833315 23.319757 0.124640 0.975942 0.78596256E+01 0.77069884E+02 1.656537 1.663798 -0.761804 2.525153 0.998266 3.460922 9.786996 0.472925 1.320781 -0.701065 -0.034797 0.010607 0.019381 0.041219 -0.001479 -0.001722 -0.003044 0.015203 -0.007441 -0.008296 -0.000872 0.009168 1.657277 1.899359 -0.015598 -0.110440 1.525209 0.010219 1.547262 0.000361 37 H 9.713030 8.127698 21.599294 0.105967 1.156741 0.94828154E+01 0.98937300E+02 1.929572 1.878550 -1.568908 2.114369 0.990599 4.315643 13.224772 0.420672 1.395530 -0.681122 -0.036832 0.012794 -0.012922 0.041076 -0.005093 -0.000271 -0.004886 0.015970 -0.016200 -0.010924 -0.001322 0.012246 1.966146 2.081825 -0.045746 0.460557 1.763070 -0.074493 2.053541 0.000150 38 H 12.649911 5.204030 25.379505 0.408877 0.390672 0.22260859E+01 0.16318174E+02 0.977413 0.947534 -1.184595 2.474404 0.999995 2.229698 5.904595 0.552456 1.512442 -0.661355 0.003892 -0.004656 0.016042 0.017152 -0.002353 0.007212 -0.009839 0.000228 0.004218 -0.010785 -0.002891 0.013676 0.985246 0.877065 -0.058132 -0.088989 0.868451 0.071462 1.210222 0.000226 39 C 10.496302 4.015168 9.887054 -0.143345 31.079285 0.47848767E+03 0.11525513E+05 8.744278 7.318962 -0.342971 1.894807 0.997488 28.966680 84.373515 0.605699 0.419816 -1.061724 -0.038190 -0.085438 0.023212 0.096421 0.025737 -0.012750 0.022796 0.016914 0.039759 -0.045248 0.019118 0.026130 9.897766 6.714264 -0.076146 -1.222171 12.029619 -1.304844 10.949414 0.002175 40 C 9.661026 3.778468 11.175798 -0.170659 30.369943 0.50273459E+03 0.12346804E+05 8.706986 7.593335 -0.541313 1.818019 0.997257 30.632740 92.193322 0.579873 0.430088 -1.047919 0.073597 -0.067135 -0.036497 0.106093 0.012495 -0.001622 0.008827 -0.020408 0.096053 -0.032579 -0.001420 0.033999 9.569399 8.546311 -1.240867 -1.052748 9.752668 -1.826370 10.409218 0.005198 41 C 10.066922 2.424819 11.791318 -0.135500 31.877043 0.48396968E+03 0.11755082E+05 9.034344 7.455682 -0.520103 1.837396 0.996425 29.645990 88.279600 0.585478 0.430713 -1.049176 -0.014664 0.009571 -0.087309 0.089048 0.001161 0.021707 0.022697 -0.067591 -0.012788 -0.044987 -0.002519 0.047506 10.462292 6.804429 -1.436120 -1.083807 10.580458 -0.546467 14.001989 0.007805 42 C 10.078661 1.220929 10.817546 -0.181319 28.654827 0.46851338E+03 0.11334615E+05 8.703305 7.636691 -0.587185 1.806142 0.996558 30.635139 92.286204 0.542377 0.466788 -1.024033 0.044813 0.096165 -0.010659 0.106628 -0.001719 -0.024644 -0.009129 -0.060779 0.062309 -0.049740 0.015641 0.034099 9.537843 8.161797 0.041158 -0.722215 9.172614 1.267341 11.279116 0.006741 43 C 2.548602 1.562983 9.586240 -0.154014 31.593813 0.50423010E+03 0.12376358E+05 8.981068 7.621573 -0.465813 1.846189 0.997331 30.201236 90.476713 0.577631 0.432008 -1.048138 -0.062675 0.064978 0.032664 0.096006 -0.004025 -0.014025 -0.034933 0.016668 0.000523 -0.042363 0.008662 0.033701 10.112230 7.876775 -2.121864 -1.764082 12.118404 -0.079621 10.341512 0.000899 44 C 10.516427 2.863979 8.855577 -0.167264 30.393085 0.48765010E+03 0.11899529E+05 8.889301 7.633909 -0.561798 1.814834 0.996913 30.538247 91.968074 0.560103 0.448143 -1.035976 0.014566 -0.011125 0.107653 0.109202 0.000545 -0.021680 0.001035 -0.023547 -0.021944 -0.029427 0.013887 0.015539 9.875354 8.444303 -1.511432 1.132952 11.243705 -0.416060 9.938053 0.006280 45 C 10.293354 5.347048 9.193258 0.664775 21.228135 0.23507907E+03 0.48228275E+04 7.261934 5.574707 -0.175368 2.019187 0.999352 21.725829 61.774429 0.602222 0.495749 -1.001149 0.004983 0.054865 -0.030438 0.062940 0.039233 0.056252 0.025700 0.140921 -0.145862 -0.075286 -0.050961 0.126247 8.265452 5.025827 -1.086856 -1.848276 10.627755 -0.595311 9.142775 0.000339 46 C 8.140590 3.896484 11.048099 0.583079 21.298593 0.27336488E+03 0.58303558E+04 7.252048 6.033031 -0.276241 1.964575 0.999122 23.327830 67.875759 0.575167 0.499298 -0.998255 -0.052413 0.015439 -0.002630 0.054703 -0.033019 -0.010876 0.010537 0.010653 0.311987 -0.085449 -0.020387 0.105836 7.854518 7.961408 -0.936440 0.023086 11.018953 -0.237369 4.583192 -0.004877 47 C 9.347378 2.174065 13.111586 0.612387 22.530287 0.26648952E+03 0.56318278E+04 7.489529 5.885827 -0.320993 1.945583 0.999175 22.986966 65.971094 0.594526 0.487491 -1.007065 -0.005482 0.012614 0.042065 0.044256 -0.024702 0.065651 -0.011093 0.076422 -0.127659 -0.074693 -0.023293 0.097986 8.552415 4.790083 0.062122 -1.826873 8.938909 0.777006 11.928252 0.001258 48 C 8.772074 0.604120 10.366593 0.647409 19.004115 0.25215369E+03 0.52502339E+04 6.712472 5.783653 -0.170705 2.018252 0.999502 21.819048 61.944502 0.591320 0.497474 -1.003018 -0.060310 -0.042651 0.005705 0.074088 -0.041229 -0.030266 0.001691 -0.056280 -0.167848 -0.071264 -0.008520 0.079784 7.047230 6.916238 1.844262 0.174513 5.210668 -0.503540 9.014784 0.000193 49 C 6.993349 8.863477 8.740969 0.629093 22.206553 0.25298288E+03 0.52797316E+04 7.402528 5.752122 -0.247236 1.983758 0.999183 22.379777 63.922335 0.598397 0.490452 -1.005081 0.008704 -0.050240 -0.047535 0.069709 0.040960 0.011549 0.018178 0.151299 -0.148204 -0.071739 -0.040517 0.112256 8.291303 4.868462 -1.820067 -1.214044 9.881501 -0.398202 10.123947 -0.007163 50 C 9.251773 2.843599 7.989735 0.651167 19.554303 0.25303497E+03 0.53278677E+04 7.025447 5.905789 -0.409493 1.924813 0.999351 23.160171 68.387188 0.562764 0.516900 -0.983261 -0.055431 -0.000388 -0.024227 0.060495 0.044734 -0.020467 -0.049558 -0.104797 -0.001408 -0.068750 -0.029475 0.098225 7.560562 8.366250 -1.704346 1.336374 6.129570 1.659237 8.185867 -0.001670 51 C 6.303146 1.041901 3.470580 -0.146015 31.191572 0.48056828E+03 0.11588667E+05 8.765721 7.335335 -0.347480 1.892570 0.997350 29.031730 84.621924 0.604939 0.419871 -1.061646 -0.038914 0.086070 -0.023051 0.097231 -0.025369 0.011734 0.023240 0.017623 0.041015 -0.045024 0.018173 0.026851 9.923564 6.726357 0.076212 1.227878 12.063982 -1.310870 10.980352 0.002195 52 C 5.467870 1.278601 2.181836 -0.169267 30.380540 0.50294454E+03 0.12356147E+05 8.716888 7.600964 -0.547435 1.815632 0.997388 30.657312 92.353628 0.578755 0.430773 -1.047257 0.072441 0.067807 0.036680 0.105787 -0.012178 0.001133 0.009173 -0.020347 0.094080 -0.031941 -0.001626 0.033567 9.581093 8.555339 1.242448 1.053602 9.765121 -1.830480 10.422818 0.005229 53 C 5.873768 2.632251 1.566316 -0.136786 31.898462 0.48436242E+03 0.11765724E+05 9.032403 7.453953 -0.517505 1.837956 0.996403 29.657732 88.287251 0.586170 0.430164 -1.049625 -0.013577 -0.009138 0.087355 0.088875 -0.001174 -0.022366 0.023491 -0.065223 -0.013867 -0.044866 -0.002531 0.047398 10.459981 6.803841 1.435286 1.082246 10.578588 -0.548368 13.997513 0.007825 54 C 5.885511 3.836140 2.540088 -0.180406 28.648024 0.46837306E+03 0.11331110E+05 8.706101 7.639327 -0.590385 1.805205 0.996647 30.632136 92.296357 0.541846 0.467250 -1.023713 0.043337 -0.095963 0.011435 0.105914 0.000850 0.023985 -0.008558 -0.060932 0.060214 -0.049039 0.015806 0.033234 9.540903 8.164913 -0.042421 0.723683 9.175854 1.270896 11.281941 0.006780 55 C 6.741752 3.494086 3.771394 -0.155167 31.632803 0.50499840E+03 0.12399679E+05 8.987247 7.626697 -0.470327 1.844619 0.997344 30.222495 90.550609 0.577526 0.431931 -1.048206 -0.063867 -0.064228 -0.032848 0.096350 0.004187 0.013182 -0.035049 0.015333 0.001852 -0.041892 0.008196 0.033697 10.119489 7.882717 2.125098 1.765627 12.129127 -0.077666 10.346624 0.000916 56 C 6.323274 2.193091 4.502057 -0.165772 30.303073 0.48582653E+03 0.11840406E+05 8.859788 7.609759 -0.547896 1.820113 0.996826 30.450519 91.558195 0.562249 0.446984 -1.036956 0.014818 0.011605 -0.107475 0.109111 -0.000530 0.022536 0.001057 -0.023832 -0.021813 -0.030345 0.014612 0.015732 9.841325 8.419715 1.503902 -1.126509 11.199844 -0.414623 9.904415 0.006270 57 C 10.293356 8.258938 4.164376 0.665078 21.215006 0.23489540E+03 0.48180952E+04 7.258758 5.572365 -0.174403 2.019603 0.999397 21.717837 61.744586 0.602378 0.495719 -1.001168 0.004971 -0.054573 0.029605 0.062285 -0.039411 -0.056440 0.025813 0.140559 -0.148402 -0.075834 -0.050776 0.126609 8.261791 5.023707 1.085290 1.847405 10.622325 -0.595944 9.139341 0.000349 58 C 3.947434 1.160585 2.309535 0.583480 21.283958 0.27313426E+03 0.58241965E+04 7.248558 6.030248 -0.279183 1.963855 0.999202 23.318312 67.840406 0.575335 0.499258 -0.998277 -0.054542 -0.014398 0.003137 0.056497 0.031947 0.010481 0.010366 0.008925 0.312579 -0.084358 -0.021560 0.105919 7.850642 7.958129 0.935413 -0.023009 11.012706 -0.237219 4.581090 -0.004892 59 C 5.154223 2.883005 0.246048 0.612660 22.544433 0.26669083E+03 0.56372391E+04 7.493781 5.889015 -0.326625 1.943739 0.999188 22.993410 65.999911 0.594209 0.487650 -1.006966 -0.004933 -0.011552 -0.040435 0.042341 0.024836 -0.065547 -0.012233 0.077318 -0.129076 -0.074847 -0.023767 0.098613 8.557571 4.792396 -0.062319 1.828262 8.943596 0.776722 11.936720 0.001247 60 C 4.578926 4.452949 2.991041 0.645113 19.015663 0.25231257E+03 0.52535244E+04 6.709494 5.781025 -0.178702 2.016080 0.999507 21.826275 61.932366 0.592232 0.496709 -1.003565 -0.060463 0.041934 -0.006094 0.073833 0.041993 0.031182 0.002360 -0.057610 -0.166136 -0.071695 -0.009052 0.080747 7.044107 6.913168 -1.843674 -0.173645 5.209092 -0.503490 9.010062 0.000191 61 C 6.993343 4.742510 4.616665 0.628910 22.196149 0.25283124E+03 0.52757346E+04 7.399903 5.750122 -0.244337 1.984873 0.999141 22.374087 63.899412 0.598548 0.490405 -1.005113 0.008914 0.050189 0.048177 0.070139 -0.041616 -0.011697 0.018199 0.150584 -0.148665 -0.071672 -0.040702 0.112373 8.288340 4.866946 1.819309 1.213273 9.877455 -0.397905 10.120620 -0.007184 62 C 5.058621 2.213471 5.367899 0.649970 19.592835 0.25364715E+03 0.53436863E+04 7.032108 5.911213 -0.410218 1.924033 0.999373 23.188682 68.477647 0.562782 0.516600 -0.983459 -0.055258 0.000315 0.023648 0.060106 -0.045099 0.021321 -0.049284 -0.106508 -0.003244 -0.069440 -0.029606 0.099046 7.567846 8.374018 1.706131 -1.337829 6.135625 1.661417 8.193895 -0.001665 63 C 6.276320 6.098971 16.828214 -0.143345 31.079351 0.47848842E+03 0.11525538E+05 8.744304 7.318975 -0.342975 1.894806 0.997488 28.966695 84.373652 0.605698 0.419817 -1.061723 0.038190 0.085438 -0.023211 0.096420 0.025738 -0.012749 0.022795 0.016915 0.039756 -0.045248 0.019119 0.026129 9.897803 6.714262 -0.076136 -1.222182 12.029648 -1.304870 10.949498 0.002178 64 C 7.111596 6.335671 15.539470 -0.170646 30.369661 0.50272831E+03 0.12346621E+05 8.706936 7.593286 -0.541323 1.818015 0.997257 30.632725 92.193407 0.579874 0.430088 -1.047918 -0.073594 0.067138 0.036499 0.106093 0.012498 -0.001619 0.008825 -0.020397 0.096047 -0.032576 -0.001420 0.033996 9.569343 8.546245 -1.240838 -1.052739 9.752573 -1.826326 10.409211 0.005199 65 C 6.705700 7.689320 14.923950 -0.135505 31.877219 0.48397278E+03 0.11755178E+05 9.034386 7.455713 -0.520101 1.837397 0.996425 29.646071 88.279953 0.585476 0.430714 -1.049175 0.014665 -0.009571 0.087310 0.089049 0.001162 0.021708 0.022696 -0.067585 -0.012792 -0.044985 -0.002518 0.047503 10.462352 6.804447 -1.436124 -1.083829 10.580538 -0.546462 14.002071 0.007804 66 C 6.693961 8.893210 15.897722 -0.181299 28.654528 0.46850661E+03 0.11334414E+05 8.703254 7.636640 -0.587187 1.806143 0.996558 30.634936 92.285532 0.542379 0.466789 -1.024033 -0.044808 -0.096164 0.010660 0.106625 -0.001718 -0.024642 -0.009128 -0.060778 0.062307 -0.049737 0.015640 0.034097 9.537795 8.161758 0.041178 -0.722225 9.172574 1.267332 11.279051 0.006750 67 C 14.224020 8.551156 17.129028 -0.154015 31.593917 0.50423108E+03 0.12376393E+05 8.981103 7.621590 -0.465816 1.846188 0.997331 30.201295 90.477056 0.577629 0.432009 -1.048137 0.062676 -0.064978 -0.032662 0.096007 -0.004024 -0.014024 -0.034931 0.016670 0.000521 -0.042361 0.008662 0.033699 10.112285 7.876799 -2.121877 -1.764099 12.118486 -0.079620 10.341569 0.000899 68 C 6.256195 7.250160 17.859691 -0.167259 30.393015 0.48764814E+03 0.11899470E+05 8.889288 7.633892 -0.561798 1.814835 0.996913 30.538184 91.967865 0.560104 0.448143 -1.035976 -0.014565 0.011126 -0.107652 0.109202 0.000546 -0.021680 0.001035 -0.023549 -0.021942 -0.029428 0.013887 0.015540 9.875341 8.444285 -1.511429 1.132954 11.243685 -0.416070 9.938054 0.006275 69 C 6.479268 4.767091 17.522010 0.664780 21.227960 0.23507779E+03 0.48228021E+04 7.261919 5.574712 -0.175397 2.019178 0.999351 21.725887 61.774914 0.602218 0.495752 -1.001145 -0.004984 -0.054865 0.030438 0.062941 0.039235 0.056254 0.025700 0.140923 -0.145869 -0.075288 -0.050962 0.126251 8.265417 5.025799 -1.086820 -1.848236 10.627730 -0.595365 9.142723 0.000336 70 C 8.632032 6.217655 15.667169 0.583071 21.299016 0.27337249E+03 0.58305634E+04 7.252168 6.033138 -0.276305 1.964551 0.999122 23.328143 67.877120 0.575158 0.499302 -0.998253 0.052410 -0.015442 0.002633 0.054701 -0.033026 -0.010876 0.010536 0.010659 0.311980 -0.085455 -0.020379 0.105834 7.854636 7.961576 -0.936462 0.023082 11.019053 -0.237381 4.583279 -0.004874 71 C 7.425244 7.940074 13.603682 0.612390 22.530203 0.26648758E+03 0.56317670E+04 7.489485 5.885785 -0.320934 1.945604 0.999175 22.986725 65.969923 0.594532 0.487487 -1.007069 0.005484 -0.012613 -0.042066 0.044257 -0.024703 0.065648 -0.011092 0.076423 -0.127651 -0.074688 -0.023295 0.097984 8.552387 4.790065 0.062105 -1.826900 8.938856 0.777066 11.928241 0.001263 72 C 3.807388 0.961102 16.348675 0.647402 19.004420 0.25215829E+03 0.52503597E+04 6.712570 5.783723 -0.170743 2.018236 0.999502 21.819309 61.945648 0.591313 0.497477 -1.003015 0.060307 0.042650 -0.005709 0.074085 -0.041226 -0.030267 0.001691 -0.056280 -0.167852 -0.071266 -0.008516 0.079782 7.047341 6.916343 1.844303 0.174502 5.210741 -0.503552 9.014938 0.000193 73 C 9.779273 1.250662 17.974299 0.629105 22.206331 0.25297960E+03 0.52796538E+04 7.402518 5.752110 -0.247259 1.983754 0.999183 22.379720 63.922424 0.598392 0.490456 -1.005078 -0.008703 0.050243 0.047533 0.069710 0.040960 0.011549 0.018178 0.151295 -0.148220 -0.071738 -0.040519 0.112257 8.291297 4.868457 -1.820061 -1.214054 9.881479 -0.398176 10.123954 -0.007158 74 C 7.520849 7.270540 18.725533 0.651167 19.554424 0.25303682E+03 0.53279212E+04 7.025497 5.905827 -0.409522 1.924802 0.999351 23.160332 68.387957 0.562760 0.516903 -0.983259 0.055431 0.000389 0.024227 0.060495 0.044733 -0.020466 -0.049559 -0.104796 -0.001410 -0.068749 -0.029476 0.098225 7.560619 8.366299 -1.704358 1.336387 6.129616 1.659254 8.185941 -0.001662 75 C 10.469476 9.072238 23.244688 -0.146019 31.191598 0.48056912E+03 0.11588688E+05 8.765712 7.335332 -0.347468 1.892574 0.997350 29.031727 84.621796 0.604941 0.419870 -1.061647 0.038912 -0.086071 0.023050 0.097230 -0.025370 0.011735 0.023239 0.017624 0.041020 -0.045025 0.018175 0.026850 9.923551 6.726353 0.076230 1.227870 12.063996 -1.310846 10.980305 0.002198 76 C 11.304752 8.835538 24.533432 -0.169273 30.380698 0.50294793E+03 0.12356246E+05 8.716917 7.600991 -0.547428 1.815635 0.997388 30.657303 92.353511 0.578754 0.430773 -1.047257 -0.072442 -0.067809 -0.036678 0.105788 -0.012178 0.001133 0.009176 -0.020348 0.094084 -0.031943 -0.001627 0.033569 9.581130 8.555364 1.242500 1.053593 9.765221 -1.830507 10.422804 0.005227 77 C 10.898854 7.481888 25.148952 -0.136784 31.898400 0.48436151E+03 0.11765697E+05 9.032390 7.453946 -0.517505 1.837957 0.996403 29.657704 88.287150 0.586171 0.430164 -1.049625 0.013577 0.009139 -0.087354 0.088874 -0.001174 -0.022367 0.023492 -0.065224 -0.013864 -0.044868 -0.002531 0.047399 10.459957 6.803831 1.435289 1.082229 10.578595 -0.548384 13.997445 0.007821 78 C 10.887111 6.277999 24.175180 -0.180402 28.647973 0.46837245E+03 0.11331093E+05 8.706095 7.639327 -0.590383 1.805205 0.996648 30.632127 92.296328 0.541846 0.467251 -1.023713 -0.043335 0.095964 -0.011435 0.105914 0.000850 0.023984 -0.008558 -0.060931 0.060216 -0.049038 0.015804 0.033234 9.540889 8.164910 -0.042405 0.723674 9.175873 1.270894 11.281884 0.006784 79 C 10.030870 6.620053 22.943874 -0.155169 31.632845 0.50499908E+03 0.12399694E+05 8.987243 7.626693 -0.470314 1.844623 0.997344 30.222460 90.550348 0.577527 0.431930 -1.048207 0.063868 0.064230 0.032846 0.096351 0.004187 0.013181 -0.035049 0.015338 0.001852 -0.041893 0.008198 0.033695 10.119488 7.882715 2.125119 1.765608 12.129178 -0.077692 10.346572 0.000916 80 C 10.449348 7.921048 22.213211 -0.165769 30.303037 0.48582550E+03 0.11840375E+05 8.859784 7.609752 -0.547899 1.820113 0.996826 30.450481 91.558073 0.562249 0.446984 -1.036956 -0.014818 -0.011606 0.107474 0.109110 -0.000532 0.022536 0.001058 -0.023836 -0.021812 -0.030345 0.014612 0.015733 9.841327 8.419721 1.503912 -1.126514 11.199862 -0.414632 9.904398 0.006270 81 C 6.479266 1.855201 22.550892 0.665078 21.214891 0.23489350E+03 0.48180439E+04 7.258719 5.572332 -0.174375 2.019614 0.999397 21.717737 61.744118 0.602382 0.495717 -1.001170 -0.004971 0.054572 -0.029605 0.062284 -0.039408 -0.056440 0.025815 0.140560 -0.148404 -0.075837 -0.050772 0.126609 8.261754 5.023704 1.085315 1.847417 10.622263 -0.595879 9.139294 0.000345 82 C 12.825188 8.953554 24.405733 0.583487 21.283508 0.27312612E+03 0.58239732E+04 7.248431 6.030135 -0.279123 1.963880 0.999202 23.317917 67.838721 0.575344 0.499255 -0.998280 0.054543 0.014400 -0.003136 0.056499 0.031947 0.010481 0.010367 0.008920 0.312581 -0.084359 -0.021561 0.105919 7.850517 7.957963 0.935395 -0.023012 11.012586 -0.237210 4.581002 -0.004893 83 C 11.618399 7.231134 26.469220 0.612660 22.544396 0.26669099E+03 0.56372493E+04 7.493791 5.889032 -0.326657 1.943729 0.999188 22.993509 66.000463 0.594205 0.487653 -1.006964 0.004931 0.011552 0.040435 0.042341 0.024835 -0.065548 -0.012234 0.077319 -0.129077 -0.074848 -0.023767 0.098614 8.557562 4.792396 -0.062333 1.828238 8.943619 0.776676 11.936669 0.001252 84 C 12.193696 5.661190 23.724227 0.645107 19.015783 0.25231483E+03 0.52535819E+04 6.709515 5.781047 -0.178711 2.016075 0.999507 21.826358 61.932618 0.592232 0.496708 -1.003566 0.060463 -0.041932 0.006096 0.073833 0.041991 0.031183 0.002359 -0.057609 -0.166137 -0.071697 -0.009049 0.080746 7.044125 6.913194 -1.843677 -0.173650 5.209108 -0.503492 9.010072 0.000195 85 C 9.779279 5.371629 22.098603 0.628925 22.195695 0.25282479E+03 0.52755643E+04 7.399797 5.750042 -0.244288 1.984893 0.999141 22.373780 63.898237 0.598554 0.490404 -1.005114 -0.008915 -0.050192 -0.048174 0.070139 -0.041615 -0.011699 0.018197 0.150582 -0.148678 -0.071668 -0.040706 0.112374 8.288223 4.866880 1.819282 1.213237 9.877325 -0.397929 10.120462 -0.007188 86 C 11.714001 7.900668 21.347369 0.649969 19.592928 0.25364864E+03 0.53437284E+04 7.032145 5.911241 -0.410238 1.924026 0.999373 23.188787 68.478143 0.562779 0.516602 -0.983457 0.055258 -0.000314 -0.023648 0.060106 -0.045099 0.021320 -0.049285 -0.106505 -0.003250 -0.069437 -0.029609 0.099046 7.567888 8.374067 1.706144 -1.337846 6.135660 1.661425 8.193937 -0.001662 87 O 10.725248 5.411609 8.030610 -0.505825 37.244252 0.52833991E+03 0.12677051E+05 9.003945 7.165108 0.304256 2.160633 0.997434 27.102806 71.750841 0.700548 0.364387 -1.131960 -0.004673 0.000969 0.027151 0.027567 0.016687 0.013178 0.000339 0.055451 0.100938 -0.049310 0.008959 0.040351 10.220320 6.459974 0.776076 -2.888175 9.442745 -3.894230 14.758241 0.019514 88 O 9.824562 6.351149 9.803702 -0.559693 42.038835 0.63595788E+03 0.15996098E+05 9.718555 7.916990 0.010894 2.031757 0.996787 28.956143 78.694451 0.658866 0.369592 -1.127039 0.026959 -0.018603 -0.026677 0.042244 -0.001461 -0.003921 0.058032 0.082181 -0.157072 -0.094645 0.027040 0.067605 10.822462 8.871089 -3.176323 -3.629664 13.138603 4.006242 10.457695 0.045817 89 O 7.620641 5.060691 10.969556 -0.473522 36.785825 0.53724312E+03 0.12963590E+05 8.893931 7.268977 0.024783 2.058946 0.996393 27.498397 73.353341 0.688248 0.368814 -1.126899 -0.015993 -0.035055 0.002194 0.038593 -0.009735 -0.016584 -0.001003 -0.091666 -0.013105 -0.050627 0.001577 0.049050 10.020043 7.054922 -2.983718 -0.191890 16.856665 1.012283 6.148542 0.136659 90 O 7.450397 2.866241 11.110613 -0.438735 27.852085 0.46823509E+03 0.10894487E+05 7.292524 6.776629 0.343865 2.182318 0.996290 26.305565 68.448504 0.715762 0.367786 -1.129985 0.028114 0.006690 0.006472 0.029615 0.020261 -0.016233 -0.002165 -0.134019 0.067463 -0.083589 0.024245 0.059343 7.454990 7.274850 2.066032 -0.003163 9.759293 -0.277224 5.330828 0.072511 91 O 9.317188 3.145658 13.915716 -0.551814 42.078769 0.57076214E+03 0.13943637E+05 9.708648 7.421886 0.263461 2.123330 0.997493 28.115425 74.783470 0.692756 0.361913 -1.135377 0.039628 -0.008972 -0.024707 0.047553 -0.013346 0.018639 0.037511 0.002960 0.031102 -0.047768 0.006447 0.041321 11.529146 6.291893 -2.088881 -2.708321 11.572243 6.363565 16.723302 0.033159 92 O 8.877743 1.035948 13.380075 -0.536311 30.183455 0.51086696E+03 0.12112370E+05 7.647430 7.014986 0.480345 2.216709 0.997006 27.034257 70.328404 0.715167 0.361224 -1.138439 0.010374 -0.007470 -0.019614 0.023412 0.027413 0.075865 -0.024034 -0.037908 -0.229575 -0.124823 0.050155 0.074668 7.962596 5.733211 0.722051 0.416664 9.951036 -1.260886 8.203543 0.033661 93 O 12.233949 8.514972 11.271706 -0.525141 23.851411 0.36779345E+03 0.80944538E+04 6.558712 5.918643 0.279703 2.181457 0.998325 25.322010 65.080334 0.779204 0.357167 -1.132916 0.001117 0.010905 -0.040828 0.042274 -0.015415 -0.049608 -0.046353 -0.033380 0.280761 -0.092074 -0.027014 0.119088 6.767536 6.281140 2.036236 -0.934493 6.001216 -0.973343 8.020252 0.004471 94 O 8.468490 0.552343 9.198334 -0.473371 28.445260 0.47992352E+03 0.11231339E+05 7.397739 6.875272 0.354447 2.193805 0.995182 26.275376 68.485681 0.708611 0.369351 -1.129203 0.009233 0.000157 0.006874 0.011512 -0.070493 -0.025632 -0.015085 -0.088814 0.076465 -0.102941 0.032354 0.070587 7.560794 6.327338 0.724795 1.710755 5.594705 0.107686 10.760340 0.022777 95 O 7.121659 7.782938 9.345802 -0.496460 35.358028 0.52393487E+03 0.12519959E+05 8.615732 7.146835 0.471616 2.205604 0.997456 27.209367 71.416579 0.701131 0.365579 -1.133305 -0.036388 0.001127 -0.031579 0.048193 0.023061 -0.019557 -0.053805 0.046624 -0.084503 -0.073330 0.006420 0.066911 9.588727 6.445454 -3.178413 0.881021 14.281797 -3.651888 8.038929 0.093213 96 O 2.993074 0.411303 7.482679 -0.515733 37.685535 0.59131365E+03 0.14601669E+05 9.007338 7.640992 0.205034 2.106752 0.997118 28.132757 75.699577 0.669898 0.370265 -1.126782 0.002826 -0.013078 0.052270 0.053956 0.003436 0.002672 -0.044034 0.048583 0.065819 -0.059422 0.013560 0.045862 9.632634 6.182056 -0.510636 -1.949793 7.150408 -1.980469 15.565438 0.145530 97 O 9.222419 2.177513 6.919522 -0.570551 38.920872 0.64519223E+03 0.16285534E+05 9.168627 7.941603 0.168828 2.076480 0.998318 29.138234 79.305995 0.661965 0.366571 -1.129453 -0.022337 -0.019198 0.036687 0.047047 0.013101 -0.019726 0.013458 -0.103458 0.057165 -0.068128 0.019607 0.048521 9.770383 9.272467 -1.620255 -0.494013 7.692536 3.361537 12.346145 0.063416 98 O 8.294058 3.569244 8.347453 -0.503960 37.097267 0.61180093E+03 0.15252017E+05 9.050849 7.836581 -0.232188 1.991124 0.993256 27.663837 75.037614 0.652701 0.376421 -1.121024 0.023957 0.006099 -0.001448 0.024763 -0.022771 -0.013712 -0.016621 -0.022362 -0.031251 -0.036560 0.004615 0.031945 9.881610 13.088006 -2.945036 2.019558 7.689839 0.853346 8.866985 0.040682 99 O 10.725251 8.194378 5.327024 -0.505695 37.250165 0.52842022E+03 0.12679387E+05 9.004781 7.165508 0.307009 2.161537 0.997463 27.104310 71.754633 0.700554 0.364373 -1.131978 -0.004662 -0.000917 -0.027371 0.027781 -0.016509 -0.013049 0.000725 0.055642 0.100588 -0.049210 0.008974 0.040235 10.221540 6.460729 -0.776741 2.888821 9.443202 -3.895417 14.760690 0.019613 100 O 9.824560 7.254837 3.553932 -0.559583 42.033011 0.63587061E+03 0.15993250E+05 9.717453 7.916391 0.019602 2.034139 0.996809 28.953243 78.683289 0.658902 0.369587 -1.127050 0.026979 0.018661 0.026396 0.042105 0.002112 0.003654 0.058471 0.081363 -0.156876 -0.094875 0.027650 0.067225 10.821101 8.869557 3.175777 3.627924 13.138851 4.005032 10.454896 0.045859 101 O 7.620642 8.545296 2.388078 -0.473188 36.766942 0.53692397E+03 0.12953753E+05 8.890137 7.266155 0.019380 2.057273 0.996364 27.495155 73.334736 0.688487 0.368746 -1.126968 -0.015676 0.035276 -0.002464 0.038681 0.009447 0.016624 -0.001464 -0.092011 -0.013977 -0.050686 0.001390 0.049296 10.015575 7.052260 2.982576 0.191564 16.848876 1.010666 6.145589 0.137050 102 O 3.257242 2.190828 2.247021 -0.440116 27.888889 0.46905858E+03 0.10918712E+05 7.299939 6.783445 0.343931 2.182304 0.996336 26.321492 68.511360 0.715248 0.367879 -1.129886 0.027558 -0.005402 -0.006796 0.028893 -0.019661 0.016268 -0.001787 -0.133288 0.067599 -0.083129 0.024424 0.058705 7.462603 7.282766 -2.068479 0.003449 9.769078 -0.277609 5.335964 0.072938 103 O 9.317193 3.476634 26.157186 -0.550500 41.973856 0.56914863E+03 0.13893233E+05 9.689439 7.408845 0.267919 2.125261 0.997640 28.086053 74.655647 0.693780 0.361665 -1.135666 0.039364 0.009868 0.024858 0.047590 0.013045 -0.018978 0.037617 0.002420 0.032556 -0.047775 0.005905 0.041869 11.504957 6.280380 2.083383 2.701547 11.547686 6.348482 16.686806 0.033244 104 O 4.684592 4.021122 -0.022441 -0.536951 30.164705 0.51047951E+03 0.12100172E+05 7.641760 7.010068 0.481337 2.217041 0.996985 27.033533 70.304177 0.715806 0.360992 -1.138689 0.010500 0.007916 0.019519 0.023535 -0.026871 -0.075064 -0.024509 -0.037151 -0.227805 -0.123787 0.050294 0.073493 7.956533 5.729329 -0.721698 -0.415783 9.943168 -1.261089 8.197102 0.033913 105 O 3.847641 5.091014 2.085928 -0.526183 23.897160 0.36876553E+03 0.81212196E+04 6.566941 5.926040 0.284022 2.182472 0.998357 25.341381 65.152058 0.778798 0.357117 -1.132954 0.000640 -0.010589 0.043251 0.044533 0.015753 0.050635 -0.046696 -0.033142 0.279716 -0.092831 -0.026550 0.119381 6.776160 6.289680 -2.039846 0.937164 6.009956 -0.975938 8.028843 0.004484 106 O 4.275343 4.504726 4.159300 -0.472627 28.452088 0.48010091E+03 0.11236963E+05 7.400781 6.878235 0.350822 2.192665 0.995220 26.275316 68.498659 0.708169 0.369533 -1.129020 0.009179 0.000143 -0.007487 0.011846 0.070873 0.026131 -0.015348 -0.089243 0.075786 -0.103508 0.032373 0.071135 7.563806 6.329763 -0.725035 -1.711089 5.597037 0.107487 10.764618 0.022984 107 O 7.121654 5.823049 4.011832 -0.496571 35.433698 0.52529272E+03 0.12561547E+05 8.631316 7.158955 0.470437 2.205065 0.997442 27.228411 71.511481 0.700060 0.365872 -1.132986 -0.036301 -0.001502 0.031611 0.048159 -0.023299 0.019664 -0.053768 0.046442 -0.085888 -0.073433 0.006219 0.067215 9.606876 6.457556 3.187051 -0.883261 14.310696 -3.658663 8.052376 0.093317 108 O 7.186228 4.645767 5.874955 -0.515677 37.646106 0.59050969E+03 0.14576091E+05 8.999164 7.634087 0.208973 2.108060 0.997210 28.120288 75.638165 0.670461 0.370099 -1.126967 0.002477 0.012968 -0.052480 0.054115 -0.003519 -0.002199 -0.043897 0.049204 0.066211 -0.059549 0.013799 0.045750 9.623894 6.176218 0.509731 1.946778 7.143758 -1.979811 15.551705 0.145504 109 O 5.029270 2.879556 6.438112 -0.570055 38.903076 0.64476182E+03 0.16272163E+05 9.166181 7.939420 0.169113 2.076777 0.998427 29.130148 79.281185 0.661989 0.366614 -1.129405 -0.022991 0.018294 -0.036901 0.047169 -0.012895 0.020040 0.013590 -0.103812 0.057055 -0.068370 0.019617 0.048753 9.767742 9.269421 1.620317 0.495266 7.691283 3.360917 12.342521 0.063390 110 O 4.100904 1.487825 5.010181 -0.504007 37.109555 0.61208185E+03 0.15261270E+05 9.053782 7.839398 -0.233067 1.990715 0.993201 27.669852 75.067482 0.652436 0.376519 -1.120915 0.024152 -0.006298 0.001367 0.024997 0.022639 0.014006 -0.016761 -0.023153 -0.030524 -0.036846 0.004892 0.031953 9.884623 13.090641 2.945429 -2.020097 7.692411 0.854052 8.870815 0.040835 111 O 6.047374 4.702530 18.684658 -0.505821 37.244603 0.52834749E+03 0.12677284E+05 9.004018 7.165175 0.304249 2.160629 0.997433 27.102945 71.751455 0.700542 0.364389 -1.131958 0.004673 -0.000965 -0.027156 0.027572 0.016686 0.013179 0.000341 0.055446 0.100929 -0.049306 0.008956 0.040349 10.220399 6.460014 0.776083 -2.888187 9.442829 -3.894269 14.758353 0.019513 112 O 6.948060 3.762990 16.911566 -0.559703 42.040874 0.63600231E+03 0.15997519E+05 9.718924 7.917334 0.010827 2.031723 0.996787 28.956926 78.697704 0.658843 0.369599 -1.127032 -0.026962 0.018603 0.026683 0.042250 -0.001457 -0.003920 0.058024 0.082195 -0.157101 -0.094644 0.027029 0.067615 10.822837 8.871365 -3.176394 -3.629710 13.139170 4.006317 10.457976 0.045809 113 O 9.151981 5.053448 15.745712 -0.473529 36.787036 0.53726610E+03 0.12964295E+05 8.894178 7.269183 0.024757 2.058931 0.996393 27.498784 73.355008 0.688230 0.368819 -1.126894 0.015998 0.035057 -0.002190 0.038597 -0.009734 -0.016584 -0.001003 -0.091656 -0.013101 -0.050624 0.001579 0.049045 10.020313 7.055158 -2.983862 -0.191922 16.857030 1.012322 6.148751 0.136632 114 O 9.322225 7.247898 15.604655 -0.438602 27.849676 0.46818185E+03 0.10892919E+05 7.292030 6.776177 0.343974 2.182363 0.996290 26.304518 68.444329 0.715797 0.367778 -1.129993 -0.028122 -0.006697 -0.006467 0.029623 0.020230 -0.016229 -0.002168 -0.134007 0.067403 -0.083564 0.024226 0.059338 7.454480 7.274347 2.065889 -0.003171 9.758605 -0.277203 5.330489 0.072512 115 O 7.455434 6.968481 12.799552 -0.551810 42.076730 0.57072561E+03 0.13942507E+05 9.708305 7.421605 0.263524 2.123364 0.997493 28.114719 74.780697 0.692776 0.361909 -1.135381 -0.039620 0.008974 0.024705 0.047546 -0.013351 0.018637 0.037512 0.002971 0.031103 -0.047772 0.006454 0.041318 11.528768 6.291725 -2.088824 -2.708304 11.571796 6.363368 16.722784 0.033167 116 O 7.894879 9.078191 13.335193 -0.536332 30.183269 0.51086286E+03 0.12112239E+05 7.647375 7.014939 0.480390 2.216724 0.997006 27.034209 70.328000 0.715173 0.361222 -1.138441 -0.010372 0.007471 0.019615 0.023413 0.027411 0.075863 -0.024035 -0.037905 -0.229584 -0.124823 0.050156 0.074667 7.962542 5.733167 0.722037 0.416658 9.950954 -1.260825 8.203507 0.033652 117 O 4.538673 1.599167 15.443562 -0.525143 23.852307 0.36781129E+03 0.80949596E+04 6.558936 5.918836 0.279613 2.181424 0.998324 25.322384 65.082145 0.779180 0.357173 -1.132909 -0.001120 -0.010905 0.040831 0.042277 -0.015415 -0.049606 -0.046352 -0.033386 0.280771 -0.092075 -0.027015 0.119089 6.767775 6.281369 2.036332 -0.934549 6.001433 -0.973386 8.020522 0.004473 118 O 4.110972 1.012879 17.516934 -0.473270 28.444342 0.47990231E+03 0.11230717E+05 7.397573 6.875109 0.354518 2.193833 0.995182 26.274885 68.483981 0.708621 0.369350 -1.129204 -0.009234 -0.000160 -0.006882 0.011518 -0.070476 -0.025640 -0.015093 -0.088795 0.076426 -0.102922 0.032348 0.070574 7.560633 6.327182 0.724764 1.710706 5.594575 0.107671 10.760141 0.022809 119 O 9.650963 2.331201 17.369466 -0.496527 35.360448 0.52397887E+03 0.12521298E+05 8.616201 7.147202 0.471481 2.205550 0.997456 27.210143 71.419905 0.701101 0.365586 -1.133297 0.036395 -0.001120 0.031590 0.048205 0.023070 -0.019562 -0.053798 0.046617 -0.084545 -0.073327 0.006408 0.066920 9.589266 6.445807 -3.178647 0.881038 14.282654 -3.652043 8.039339 0.093202 120 O 9.586388 1.153919 19.232589 -0.515706 37.685076 0.59130347E+03 0.14601346E+05 9.007239 7.640900 0.205087 2.106770 0.997118 28.132587 75.698777 0.669906 0.370263 -1.126785 -0.002824 0.013074 -0.052272 0.053956 0.003436 0.002673 -0.044041 0.048576 0.065817 -0.059424 0.013556 0.045868 9.632539 6.181978 -0.510622 -1.949766 7.150328 -1.980465 15.565311 0.145533 121 O 7.550203 7.936626 19.795746 -0.570536 38.920843 0.64519074E+03 0.16285487E+05 9.168619 7.941587 0.168839 2.076483 0.998318 29.138218 79.305928 0.661966 0.366571 -1.129453 0.022337 0.019197 -0.036689 0.047048 0.013099 -0.019726 0.013459 -0.103453 0.057163 -0.068125 0.019605 0.048520 9.770380 9.272443 -1.620250 -0.494015 7.692533 3.361549 12.346164 0.063422 122 O 8.478564 6.544895 18.367815 -0.503964 37.097671 0.61180984E+03 0.15252301E+05 9.050929 7.836651 -0.232207 1.991115 0.993256 27.664011 75.038353 0.652697 0.376423 -1.121023 -0.023956 -0.006098 0.001449 0.024763 -0.022773 -0.013712 -0.016619 -0.022363 -0.031251 -0.036559 0.004614 0.031946 9.881694 13.088111 -2.945066 2.019574 7.689909 0.853358 8.867063 0.040680 123 O 6.047371 1.919761 21.388244 -0.505706 37.251036 0.52843554E+03 0.12679856E+05 9.004957 7.165641 0.306986 2.161526 0.997463 27.104599 71.755856 0.700542 0.364376 -1.131974 0.004660 0.000909 0.027372 0.027781 -0.016507 -0.013049 0.000725 0.055646 0.100583 -0.049210 0.008975 0.040234 10.221751 6.460864 -0.776758 2.888908 9.443394 -3.895486 14.760994 0.019623 124 O 6.948062 2.859302 23.161336 -0.559606 42.032723 0.63586029E+03 0.15992926E+05 9.717411 7.916318 0.019587 2.034141 0.996809 28.953030 78.682559 0.658907 0.369586 -1.127051 -0.026975 -0.018655 -0.026393 0.042098 0.002118 0.003646 0.058477 0.081361 -0.156880 -0.094881 0.027656 0.067225 10.821090 8.869582 3.175821 3.627989 13.138766 4.005083 10.454921 0.045879 125 O 9.151980 1.568843 24.327190 -0.473269 36.767947 0.53694027E+03 0.12954261E+05 8.890349 7.266306 0.019300 2.057251 0.996364 27.495364 73.335923 0.688473 0.368750 -1.126964 0.015682 -0.035269 0.002464 0.038677 0.009462 0.016621 -0.001467 -0.092014 -0.013939 -0.050692 0.001398 0.049294 10.015842 7.052397 2.982633 0.191561 16.849423 1.010706 6.145707 0.137080 126 O 13.515380 7.923311 24.468247 -0.440142 27.889151 0.46906339E+03 0.10918849E+05 7.299980 6.783473 0.343943 2.182305 0.996336 26.321641 68.511763 0.715248 0.367878 -1.129887 -0.027554 0.005398 0.006795 0.028889 -0.019669 0.016268 -0.001786 -0.133287 0.067630 -0.083136 0.024434 0.058702 7.462653 7.282794 -2.068490 0.003445 9.769187 -0.277613 5.335979 0.072956 127 O 7.455429 6.637505 0.558082 -0.550488 41.974566 0.56916385E+03 0.13893704E+05 9.689563 7.408968 0.267899 2.125248 0.997640 28.086347 74.656822 0.693771 0.361667 -1.135663 -0.039368 -0.009872 -0.024860 0.047595 0.013041 -0.018975 0.037610 0.002419 0.032564 -0.047765 0.005901 0.041864 11.505065 6.280431 2.083392 2.701517 11.547859 6.348512 16.686905 0.033226 128 O 7.894868 4.527795 0.022441 -0.536960 30.165154 0.51048931E+03 0.12100469E+05 7.641854 7.010151 0.481296 2.217026 0.996985 27.033708 70.304953 0.715799 0.360993 -1.138687 -0.010501 -0.007916 -0.019518 0.023535 -0.026874 -0.075066 -0.024510 -0.037153 -0.227812 -0.123791 0.050294 0.073497 7.956630 5.729398 -0.721712 -0.415791 9.943296 -1.261140 8.197198 0.033906 129 O 12.924981 5.023125 24.629340 -0.526184 23.896939 0.36876118E+03 0.81210956E+04 6.566882 5.925991 0.284051 2.182482 0.998357 25.341300 65.151625 0.778805 0.357115 -1.132956 -0.000638 0.010590 -0.043253 0.044535 0.015750 0.050636 -0.046696 -0.033138 0.279713 -0.092829 -0.026552 0.119381 6.776096 6.289630 -2.039824 0.937149 6.009899 -0.975926 8.028758 0.004486 130 O 12.497279 5.609413 22.555968 -0.472587 28.451816 0.48009510E+03 0.11236793E+05 7.400730 6.878191 0.350849 2.192673 0.995220 26.275193 68.498235 0.708172 0.369532 -1.129021 -0.009181 -0.000139 0.007490 0.011849 0.070869 0.026135 -0.015351 -0.089240 0.075776 -0.103505 0.032372 0.071133 7.563750 6.329725 -0.725022 -1.711081 5.597003 0.107480 10.764523 0.022988 131 O 9.650968 4.291090 22.703436 -0.496665 35.434938 0.52531411E+03 0.12562202E+05 8.631588 7.159159 0.470312 2.205030 0.997440 27.228642 71.512775 0.700040 0.365878 -1.132980 0.036299 0.001492 -0.031614 0.048158 -0.023306 0.019654 -0.053775 0.046435 -0.085940 -0.073445 0.006225 0.067220 9.607205 6.457762 3.187210 -0.883330 14.311211 -3.658842 8.052640 0.093292 132 O 9.586394 5.468372 20.840313 -0.515657 37.645970 0.59050679E+03 0.14575993E+05 8.999123 7.634050 0.209021 2.108074 0.997210 28.120273 75.637913 0.670465 0.370098 -1.126969 -0.002476 -0.012962 0.052478 0.054112 -0.003519 -0.002198 -0.043899 0.049201 0.066211 -0.059549 0.013798 0.045751 9.623854 6.176187 0.509722 1.946758 7.143738 -1.979836 15.551638 0.145505 133 O 11.743352 7.234583 20.277156 -0.570038 38.903103 0.64476283E+03 0.16272195E+05 9.166185 7.939427 0.169129 2.076782 0.998427 29.130176 79.281291 0.661988 0.366614 -1.129405 0.022992 -0.018292 0.036903 0.047170 -0.012892 0.020040 0.013591 -0.103806 0.057051 -0.068366 0.019616 0.048751 9.767744 9.269410 1.620312 0.495247 7.691290 3.360919 12.342533 0.063396 134 O 12.671718 8.626314 21.705087 -0.504013 37.109497 0.61208041E+03 0.15261222E+05 9.053763 7.839379 -0.233055 1.990719 0.993201 27.669833 75.067341 0.652438 0.376518 -1.120916 -0.024151 0.006295 -0.001372 0.024996 0.022640 0.014007 -0.016759 -0.023152 -0.030527 -0.036846 0.004892 0.031953 9.884605 13.090612 2.945429 -2.020091 7.692409 0.854060 8.870794 0.040835 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 8.449742 The total net atomic charge of the unit cell is -0.000001 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= 9890 The rms potential error without charges in kcal/mol is= 3.52903 The rms potential error with partial charges in kcal/mol is= 0.80783 The RRMSE value at monopole order= 0.22891 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.80368 The RRMSE value at monopole order with cloud penetration is= 0.22773 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.49644 The RRMSE value at dipole order= 0.14067 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.48747 The RRMSE value at dipole order with cloud penetration= 0.13813 ****************************************************** 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.