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7.964422 0.129557 C 8.634922 13.831276 7.133738 -0.167736 C 7.341923 14.313412 7.575501 -0.163840 C 10.840298 12.915218 7.427542 -0.183142 C 12.683708 11.788225 8.727467 0.116498 C 11.685505 9.978206 8.885995 0.095737 C 6.472460 12.232192 12.312302 0.125775 C 8.082646 10.984665 12.187594 0.080443 C 7.340057 9.449866 10.399404 -0.183873 C 6.367975 8.357024 10.860191 0.119523 C 6.437010 7.965288 12.132638 -0.127018 C 5.560084 7.021105 12.559605 -0.092553 C 4.513370 6.247679 11.866312 0.076968 C 4.567478 6.792091 10.505089 -0.178459 C 5.392162 7.774443 10.073894 -0.172302 C 3.546886 5.241220 12.181253 -0.153628 C 5.158937 2.318271 13.145100 0.137873 C 4.518968 3.039466 11.335773 0.095874 C 10.858956 13.507844 12.667404 0.093115 C 9.926056 15.231480 13.305742 0.116561 C 11.310480 16.858689 11.796560 -0.181007 C 10.929856 16.965160 10.350789 0.115995 C 11.816111 16.527220 9.363691 -0.134630 C 11.485865 16.605567 8.013037 -0.163772 C 10.254437 17.111810 7.602979 0.106152 C 9.315939 17.417163 8.609100 -0.162241 C 9.694697 17.391047 9.978778 -0.136235 C 10.067857 17.372967 6.159322 -0.177989 C 6.772854 18.325186 5.436436 0.170627 C 8.483793 19.349725 5.964861 0.108605 C 2.300531 9.668836 5.167997 0.190332 C 3.619652 8.029573 5.290591 0.045649 C 5.718677 9.652764 5.552690 -0.188304 C 6.007876 10.540698 4.483158 0.119413 C 6.864278 11.685771 4.768507 -0.160176 C 7.638585 12.230183 3.622882 -0.168056 C 7.629256 11.535104 2.430755 0.082248 C 6.744867 10.323737 2.232067 -0.132712 C 6.006010 9.895841 3.250871 -0.136840 C 8.397966 12.119694 1.257651 -0.170596 C 10.523112 10.982656 0.405830 0.085214 C 11.795588 11.619478 1.948831 0.154503 C 3.578604 2.846611 20.874901 0.076068 C 4.184989 1.920508 19.114189 0.131805 C 3.466656 5.227158 20.109742 -0.185974 C 2.225899 5.709294 19.530588 0.113654 C 1.197844 6.018664 20.399319 -0.149514 C 18.602026 6.454596 19.851870 -0.140139 C 18.379996 6.657495 18.532922 0.129625 C 0.694078 6.257723 17.702237 -0.167639 C 1.987077 5.775587 18.144001 -0.163761 C 17.146702 7.173782 17.996042 -0.183139 C 15.303292 8.300775 19.295967 0.116228 C 16.301495 10.110794 19.454495 0.095716 C 2.856540 7.856808 1.743803 0.125787 C 1.246354 9.104335 1.619094 0.081344 C 1.988943 10.639134 20.967904 -0.183722 C 2.961025 11.731976 0.291691 0.119250 C 2.891990 12.123712 1.564138 -0.127075 C 3.768916 13.067895 1.991105 -0.092396 C 4.815630 13.841321 1.297812 0.077249 C 4.761522 13.296909 21.073589 -0.178331 C 3.936838 12.314557 20.642394 -0.172298 C 5.782114 14.847780 1.612753 -0.153608 C 4.170063 17.770729 2.576600 0.137890 C 4.810032 17.049534 0.767273 0.095854 C 17.128044 6.581156 2.098904 0.093630 C 18.060944 4.857520 2.737242 0.116663 C 16.676520 3.230311 1.228060 -0.181076 C 17.057144 3.123840 20.919289 0.116059 C 16.170889 3.561780 19.932191 -0.134625 C 16.501135 3.483433 18.581537 -0.163821 C 17.732563 2.977190 18.171479 0.106119 C 0.013061 2.671837 19.177600 -0.162296 C 18.292303 2.697953 20.547278 -0.136264 C 17.919143 2.716033 16.727822 -0.177977 C 2.556146 1.763814 16.004936 0.170631 C 0.845207 0.739275 16.533361 0.108611 N 11.657518 1.729663 16.097939 -0.298286 N 12.648258 19.938332 15.675199 -0.241816 N 13.569963 0.843738 15.582196 0.103868 N 2.455393 19.184995 20.365500 -0.284081 N 1.330315 18.124296 18.820385 -0.290731 N 0.488840 18.489916 19.811710 0.145293 N 13.221059 8.375104 0.735568 -0.280364 N 13.418834 6.822224 2.388481 -0.285077 N 13.006492 6.301919 1.194241 0.176955 N 5.804504 0.528341 1.310494 -0.279003 N 7.886737 0.592625 2.346207 -0.275554 N 7.194525 1.801983 2.386367 0.183795 N 11.032475 2.022962 18.845749 -0.257237 N 12.484068 1.291723 20.384523 -0.341487 N 11.385112 0.518296 20.407774 0.231046 N 13.648327 12.013222 19.883576 -0.262202 N 14.422634 14.004042 19.393197 0.129611 N 14.014024 13.493781 18.179934 -0.267676 N 8.802844 3.917355 18.253913 -0.269504 N 7.099369 4.361322 19.697570 -0.246509 N 7.724412 5.450146 19.348810 0.139820 N 11.019415 7.346547 5.066539 -0.222926 N 11.353393 9.492052 4.967195 -0.164568 N 9.940982 7.953235 4.671277 0.173398 N 16.329482 18.359337 5.529439 -0.298289 N 15.338742 0.150667 5.106699 -0.241796 N 14.417037 19.245262 5.013696 0.103834 N 6.873607 0.904005 9.797000 -0.284104 N 7.998685 1.964704 8.251885 -0.290768 N 8.840160 1.599084 9.243210 0.145295 N 14.765941 11.713896 11.304068 -0.280537 N 14.568166 13.266776 12.956981 -0.284962 N 14.980508 13.787081 11.762741 0.176980 N 3.524496 19.560659 11.878994 -0.279102 N 1.442263 19.496374 12.914707 -0.275706 N 2.134475 18.287017 12.954867 0.183836 N 16.954525 18.066038 8.277249 -0.257202 N 15.502932 18.797277 9.816023 -0.341492 N 16.601888 19.570704 9.839274 0.231048 N 14.338673 8.075778 9.315076 -0.262411 N 13.564366 6.084958 8.824698 0.129715 N 13.972976 6.595219 7.611434 -0.267462 N 0.526156 16.171645 7.685413 -0.269588 N 2.229631 15.727678 9.129070 -0.246228 N 1.604588 14.638854 8.780310 0.139924 N 16.967585 12.742453 15.635039 -0.222550 N 16.633607 10.596947 15.535695 -0.164873 N 18.046018 12.135765 15.239777 0.173497 N 7.000482 11.774163 15.607561 -0.298268 N 6.009742 9.893832 16.030301 -0.241905 N 5.088037 10.888238 16.123304 0.103809 N 16.202607 9.140495 11.340001 -0.284076 N 17.327685 8.079796 12.885115 -0.290756 N 18.169160 8.445416 11.893790 0.145302 N 5.436941 18.419604 9.832932 -0.280613 N 5.239166 16.866724 8.180019 -0.284962 N 5.651508 16.346419 9.374259 0.176964 N 12.853496 10.572841 9.258006 -0.279123 N 10.771263 10.637125 8.222293 -0.275693 N 11.463475 11.846483 8.182133 0.183923 N 7.625525 12.067462 12.859751 -0.257219 N 6.173932 11.336223 11.320977 -0.341445 N 7.272888 10.562796 11.297727 0.231057 N 5.009673 1.968722 11.821924 -0.262439 N 4.235366 3.959542 12.312302 0.129700 N 4.643976 3.449281 13.525566 -0.267425 N 9.855156 13.961855 13.451587 -0.269595 N 11.558631 14.405822 12.007930 -0.246178 N 10.933588 15.494646 12.356690 0.139964 N 7.638585 17.391047 5.501961 -0.222563 N 7.304607 19.536552 5.601305 -0.164876 N 8.717018 17.997735 5.897223 0.173525 N 2.328518 8.314837 5.039061 -0.301076 N 3.319258 10.195167 5.461801 -0.242384 N 4.240963 9.200762 5.554804 0.103991 N 11.784393 10.948505 0.771501 -0.283461 N 10.659315 12.009204 2.316615 -0.290506 N 9.817840 11.643584 1.325290 0.145290 N 3.892059 1.669396 20.401432 -0.280484 N 4.089834 3.222276 18.748519 -0.284876 N 3.677492 3.742581 19.942760 0.176874 N 15.133504 9.516159 19.826506 -0.278289 N 17.215737 9.451874 18.790793 -0.276174 N 16.523525 8.242517 18.750633 0.183778 N 1.703475 8.021538 2.291251 -0.255105 N 3.155068 8.752777 0.752477 -0.340210 N 2.056112 9.526204 0.729227 0.231125 N 4.319327 18.120278 1.253424 -0.262395 N 5.093634 16.129458 1.743803 0.129669 N 4.685024 16.639719 2.957066 -0.267360 N 18.131844 6.127145 2.883087 -0.272076 N 16.428369 5.683178 1.439430 -0.246649 N 17.053412 4.594354 1.788190 0.139928 N 1.690415 2.697953 16.070461 -0.222622 N 2.024393 0.552447 16.169805 -0.164898 N 0.611982 2.091265 16.465723 0.173511 O 9.743208 11.408543 14.918495 -0.659185 O 11.066060 10.295612 17.085037 -0.785220 O 11.970973 10.572841 13.591091 -0.791725 O 10.737679 8.776884 14.597212 -0.787511 O 13.334873 10.150972 15.732269 -0.814907 O 13.258375 9.146522 11.747945 -0.643879 O 11.831038 6.952803 12.707564 -0.757442 O 13.301288 8.051671 14.390070 -0.751448 O 13.495331 5.640991 15.725928 -0.774613 O 11.056731 6.420444 15.368713 -0.739191 O 11.564228 4.461767 17.374614 -0.642122 O 11.312345 6.962847 18.408213 -0.815463 O 12.234051 9.401652 19.321332 -0.677995 O 9.689099 8.055689 16.704571 -0.804478 O 12.868423 8.017520 16.888463 -0.758615 O 15.172686 8.529789 15.998595 -0.864000 O 8.834563 7.224004 14.563393 -0.836158 O 18.243792 8.680457 4.349995 -0.677382 O 16.920940 9.793387 6.516537 -0.779498 O 16.016027 9.516159 3.022591 -0.786394 O 17.249321 11.312116 4.028712 -0.787690 O 14.652127 9.938028 5.163769 -0.822320 O 14.728625 10.942478 1.179445 -0.648464 O 16.155962 13.136197 2.139064 -0.758280 O 14.685712 12.037329 3.821570 -0.750531 O 14.491669 14.448009 5.157428 -0.775806 O 16.930269 13.668556 4.800213 -0.739698 O 16.422772 15.627233 6.806114 -0.642058 O 16.674655 13.126153 7.839713 -0.812336 O 15.752949 10.687348 8.752832 -0.671840 O 18.297901 12.033311 6.136071 -0.801783 O 15.118577 12.071480 6.319963 -0.758953 O 12.814314 11.559211 5.430095 -0.865085 O 0.494437 12.864996 3.994893 -0.835460 O 8.914792 1.364043 16.787005 -0.658572 O 7.591940 0.251112 14.620463 -0.782067 O 6.687027 0.528341 18.114409 -0.791993 O 7.920321 18.821384 17.108288 -0.787291 O 5.323127 0.106472 15.973231 -0.814273 O 5.399625 19.191022 19.957555 -0.643665 O 6.826962 16.997303 18.997936 -0.757164 O 5.356712 18.096171 17.315430 -0.751241 O 5.162669 15.685491 15.979572 -0.773981 O 7.601269 16.464944 16.336787 -0.739635 O 7.093772 14.506267 14.330886 -0.641447 O 7.345655 17.007347 13.297287 -0.811940 O 6.423949 19.446152 12.384168 -0.673607 O 8.968901 18.100189 15.000929 -0.802655 O 5.789577 18.062020 14.817037 -0.759529 O 3.485314 18.574289 15.706905 -0.863835 O 9.823437 17.268504 17.142107 -0.835213 O 0.414208 18.724957 6.218505 -0.658406 O 1.737060 19.837887 4.051963 -0.781628 O 2.641973 19.560659 7.545909 -0.792058 O 1.408679 1.267616 6.539788 -0.787119 O 4.005873 19.982528 5.404731 -0.814407 O 3.929375 0.897978 9.389055 -0.643781 O 2.502038 3.091697 8.429436 -0.757932 O 3.972288 1.992829 6.746930 -0.751141 O 4.166331 4.403509 5.411072 -0.776054 O 1.727731 3.624056 5.768287 -0.741238 O 2.235228 5.582733 3.762386 -0.649350 O 1.983345 3.081653 2.728787 -0.813216 O 2.905051 0.642848 1.815668 -0.674074 O 0.360099 1.988811 4.432429 -0.803166 O 3.539423 2.026980 4.248537 -0.762117 O 5.843686 1.514711 5.138405 -0.864165 O 18.163563 2.820496 6.573607 -0.836860 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 Ni 10.246600 2.889602 17.140839 0.585873 142.718361 0.27392498E+04 0.95158677E+05 20.481647 15.818428 0.581094 2.005685 0.996703 51.563932 143.490764 0.514711 0.342552 -1.198141 0.001789 0.023697 -0.030873 0.038960 0.119742 -0.015112 0.021524 -0.143023 -0.340199 -0.126662 -0.069920 0.196582 25.092375 27.032857 3.799165 -1.719704 31.074607 4.863231 17.169661 1.746153 2 Ni 4.096550 19.939337 0.287463 0.654099 105.557562 0.18108798E+04 0.56707757E+05 17.944659 13.816994 1.016540 2.173555 0.993436 47.964610 126.603999 0.494748 0.395338 -1.156314 0.007114 0.003550 0.010018 0.012789 -0.045168 -0.088530 0.065205 0.017236 0.190628 -0.080150 -0.071343 0.151492 21.903241 21.726677 -0.073104 1.149956 20.944230 0.279382 23.038817 2.135192 3 Ni 17.740400 17.199398 6.572339 0.585714 142.690934 0.27388195E+04 0.95139686E+05 20.479096 15.817431 0.580834 2.005602 0.996704 51.559683 143.474386 0.514716 0.342562 -1.198135 -0.001688 -0.023796 -0.031052 0.039158 0.119744 0.014948 -0.021122 -0.142924 -0.339003 -0.126096 -0.070244 0.196340 25.087816 27.027361 3.799891 1.718338 31.069123 -4.862114 17.166966 1.745138 4 Ni 5.232450 0.149663 10.855963 0.654511 105.548960 0.18108330E+04 0.56704246E+05 17.941691 13.815406 1.016877 2.173757 0.993430 47.956932 126.569232 0.494867 0.395258 -1.156407 -0.007187 -0.003566 0.009944 0.012777 -0.045117 0.088521 -0.065192 0.017244 0.190358 -0.080080 -0.071341 0.151421 21.899171 21.722155 -0.072067 -1.150279 20.944425 -0.279666 23.030933 2.136969 5 Ni 8.411400 12.934102 14.564661 0.585532 142.760764 0.27403180E+04 0.95205933E+05 20.486029 15.821986 0.528032 1.990072 0.996583 51.572204 143.525721 0.514625 0.342572 -1.198112 -0.001716 0.023569 0.030807 0.038827 -0.119800 -0.015250 -0.021493 -0.143151 -0.340576 -0.126845 -0.069875 0.196720 25.097466 27.039248 -3.801316 -1.719979 31.081234 -4.862910 17.171916 1.745201 6 Ni 14.561450 9.894837 10.281037 0.653735 105.573242 0.18114962E+04 0.56731185E+05 17.945187 13.818587 1.016842 2.173604 0.993435 47.969558 126.616580 0.494767 0.395295 -1.156360 -0.007316 0.003501 -0.009848 0.012758 0.045190 -0.088342 -0.065119 0.017161 0.190229 -0.080060 -0.071186 0.151246 21.902616 21.725210 0.071606 1.151637 20.949246 -0.280551 23.033393 2.133042 7 Ni 0.917600 7.154898 3.996161 0.601939 140.648770 0.26889691E+04 0.92958710E+05 20.288659 15.674042 0.580426 2.009752 0.996534 51.119136 141.799678 0.517124 0.342616 -1.198364 -0.003004 -0.028392 0.041834 0.050648 -0.108676 -0.002993 -0.000969 -0.141721 -0.268342 -0.091037 -0.083424 0.174462 24.850815 26.768642 -3.747828 1.698951 30.764016 4.821091 17.019788 -1.494493 8 Ni 13.425550 10.194163 20.849537 0.655493 105.543012 0.18099085E+04 0.56667176E+05 17.940726 13.811202 1.018039 2.174331 0.993401 47.945853 126.524466 0.494987 0.395219 -1.156453 0.007369 -0.003756 -0.010524 0.013386 0.044408 0.085889 0.064382 0.017831 0.184475 -0.077549 -0.070308 0.147858 21.901332 21.716992 0.075920 -1.146415 20.946789 0.288333 23.040214 -1.733091 9 Mo 11.372984 11.010580 15.317350 1.541158 227.129536 0.48040358E+04 0.19184534E+06 28.400811 21.869973 0.725429 1.856734 0.999974 88.436972 262.939460 0.410809 0.373355 -1.173882 -0.116160 -0.399783 -0.062246 0.420944 -0.347002 -0.063174 -0.185041 0.919660 1.004092 -0.777781 0.369031 0.408750 35.218376 39.300474 -14.565721 6.787737 30.224668 -9.397161 36.129986 1.389116 10 Mo 11.886639 8.880142 12.693825 1.476195 201.779442 0.46687242E+04 0.18520319E+06 26.742127 21.849930 0.912241 1.886377 0.998505 90.640287 269.012675 0.402645 0.383472 -1.165505 0.313139 -0.083094 0.341935 0.471042 0.194466 -0.608156 0.095093 -0.483042 -0.281577 -0.794331 0.305337 0.488994 31.158289 25.935728 0.680741 -12.230797 28.596489 -6.114277 38.942650 1.384538 11 Mo 12.825509 5.883666 13.917235 0.960332 308.631169 0.10188052E+05 0.49070141E+06 35.609358 32.164684 0.409568 1.681359 0.999118 111.327399 362.852681 0.333950 0.380802 -1.168746 -0.277542 0.456536 0.323023 0.624338 0.108129 0.484483 -0.393803 0.261216 1.070014 -0.674569 -0.078267 0.752836 37.655196 22.597712 -3.743547 -2.635102 41.614431 -4.364813 48.753447 2.948574 12 Mo 12.497875 5.913599 17.322617 1.400316 216.956517 0.48172641E+04 0.19275348E+06 28.327728 22.504217 1.032248 1.897068 0.995193 93.942032 280.758925 0.388281 0.394238 -1.156530 -0.361134 0.156418 -0.355140 0.530102 0.263924 -0.605605 0.182245 -0.573482 -0.669237 -0.882530 0.370371 0.512159 34.422165 23.977475 8.862615 -5.702458 48.895169 -7.299679 30.393853 1.279835 13 Mo 11.043484 8.858646 18.220517 1.552096 198.687944 0.42572441E+04 0.16480250E+06 26.228682 20.781046 1.140449 1.963145 0.998496 87.544535 255.517711 0.415943 0.380397 -1.169461 0.309886 -0.081141 -0.274067 0.421575 0.175872 0.496994 -0.103880 -0.553201 -0.148039 -0.698660 0.318278 0.380382 31.056357 21.435148 2.524297 8.446792 29.481375 -0.065058 42.252546 1.254024 14 Mo 16.614016 9.078420 4.748850 1.547419 225.580717 0.47597469E+04 0.18959736E+06 28.251535 21.749316 0.711372 1.855980 0.999975 87.928521 260.919247 0.412590 0.372682 -1.174657 0.119196 0.380737 -0.063851 0.404037 -0.306781 0.086191 0.177507 0.888600 1.042950 -0.748503 0.344126 0.404377 35.037077 39.127000 -14.486906 -6.758593 30.042798 9.353229 35.941434 1.409691 15 Mo 16.100361 11.208858 2.125325 1.473892 201.658938 0.46624693E+04 0.18487725E+06 26.718554 21.824230 0.915443 1.887788 0.998538 90.556401 268.631996 0.403223 0.383083 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0.002975 0.005985 1.731284 1.856793 0.439418 0.129383 1.853301 0.088785 1.483758 0.000145 40 H 15.249183 20.040786 14.743058 0.127167 1.081591 0.79919893E+01 0.78317351E+02 1.749759 1.657169 -0.812272 2.501348 0.999308 3.369210 9.375815 0.485057 1.288576 -0.708813 0.006596 -0.023778 -0.023704 0.034217 -0.001242 -0.000233 0.007097 -0.004287 0.009919 -0.005697 -0.003510 0.009206 1.791959 1.504372 -0.129953 -0.128095 1.590956 0.335421 2.280548 -0.000116 41 H 16.251118 18.078091 15.516672 0.124187 1.024138 0.72593495E+01 0.69799804E+02 1.690251 1.583397 -1.154409 2.331028 0.996641 3.527555 9.885391 0.491854 1.295129 -0.704349 -0.001219 -0.018882 -0.033526 0.038497 -0.008324 0.008729 -0.001156 -0.008268 0.015478 -0.014433 0.001960 0.012473 1.746187 1.383003 -0.134228 -0.096886 1.664109 0.470340 2.191449 -0.000045 42 H 17.447096 17.109801 17.429570 0.124357 1.154409 0.87982571E+01 0.88683774E+02 1.844049 1.758404 -1.058954 2.386243 0.997045 3.538791 10.124348 0.461091 1.317868 -0.701911 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1.747008 1.681636 -0.762138 2.532043 0.999452 3.277766 9.051323 0.487221 1.274242 -0.713211 -0.002568 -0.033526 -0.003340 0.033789 -0.001182 0.001852 0.000141 -0.011783 -0.020891 -0.007638 -0.001852 0.009491 1.771487 1.578968 0.231557 0.028282 2.306433 -0.034945 1.429061 0.000137 46 H 17.322087 18.299070 20.714260 0.139336 1.035535 0.80283862E+01 0.78641156E+02 1.695069 1.662467 -0.698409 2.566613 0.999824 3.249929 8.996216 0.484368 1.290948 -0.709588 -0.020905 0.010383 0.027825 0.036318 -0.000682 -0.005455 0.004586 0.008241 0.001375 -0.007667 -0.001098 0.008764 1.684679 1.674999 -0.014153 -0.241998 1.465200 0.111155 1.913839 0.000478 47 H 0.848939 19.526508 0.369898 0.063786 2.126476 0.18021195E+02 0.21819461E+03 2.717049 2.469539 -1.942343 1.900259 0.991795 5.159867 16.395562 0.398627 1.269052 -0.705690 -0.001895 -0.003474 0.018912 0.019321 0.016731 0.020252 -0.032933 0.032940 -0.053132 -0.054611 0.020638 0.033972 2.767657 2.348068 -0.192507 -0.350180 2.387999 0.787426 3.566903 0.022866 48 H 3.240895 18.357328 18.697790 0.111424 1.075865 0.73114536E+01 0.71786958E+02 1.875775 1.684243 -1.376170 2.231586 0.993635 3.939736 11.876004 0.428773 1.454913 -0.671194 0.041327 -0.004449 -0.025330 0.048676 0.005683 -0.002777 0.009521 0.026352 0.016856 -0.020853 0.009085 0.011768 1.962992 2.525011 -0.182227 -0.603511 1.462732 0.123473 1.901233 0.002669 49 H 12.650124 7.027132 20.521913 0.090636 1.258021 0.93748171E+01 0.98131817E+02 2.063859 1.890638 -1.775306 2.011721 0.991271 4.599477 14.403827 0.409236 1.429833 -0.672854 -0.021609 0.009499 -0.035657 0.042763 0.020837 0.012777 -0.019713 -0.006612 -0.003586 -0.035586 0.010848 0.024739 2.130958 1.762947 0.101195 0.296146 1.700923 0.080126 2.929005 0.007987 50 H 13.764007 8.792955 2.618874 0.114313 0.936300 0.62856854E+01 0.59305747E+02 1.703223 1.557087 -1.220522 2.313129 0.994833 3.693494 10.841796 0.448805 1.446452 -0.673544 0.020492 0.042678 0.029655 0.055864 0.001673 0.002679 0.005519 -0.032282 0.017000 -0.019299 0.002889 0.016410 1.788054 1.541201 0.264828 0.208617 1.948554 0.559151 1.874406 -0.000750 51 H 13.538245 4.349268 1.441543 0.129108 1.052409 0.79136768E+01 0.78022243E+02 1.770629 1.689053 -0.932263 2.447014 0.996963 3.523959 10.114314 0.459543 1.351884 -0.694413 0.018794 -0.020904 0.022067 0.035737 -0.008812 0.008583 -0.004343 -0.004615 0.003835 -0.011623 -0.002873 0.014496 1.815134 2.274046 -0.321342 0.165011 1.660482 -0.114953 1.510873 -0.000378 52 H 12.803120 4.604399 0.080321 0.111294 1.110951 0.87957211E+01 0.90191317E+02 1.897451 1.825870 -1.512360 2.155486 0.989772 4.164954 12.713609 0.420255 1.421346 -0.677014 -0.009365 -0.015110 -0.020297 0.026982 -0.005673 0.009444 0.009945 -0.006050 -0.033234 -0.020430 0.007315 0.013116 1.933938 1.759935 0.053478 -0.119531 1.756505 0.279267 2.285373 0.005352 53 H 10.644389 4.096147 20.955222 0.122730 0.862049 0.63073467E+01 0.59348337E+02 1.589706 1.544196 -1.053570 2.389692 0.996427 3.597588 10.423225 0.459151 1.417716 -0.679361 0.001595 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-1.092449 2.367322 0.996464 3.620964 10.472769 0.451719 1.323440 -0.700587 0.030376 0.009796 0.027711 0.042268 0.003887 0.004615 -0.001992 0.034176 0.038519 -0.024115 0.007601 0.016514 1.937988 2.058303 0.247411 0.391439 1.707124 0.082414 2.048536 -0.000100 57 H 7.987490 2.549294 4.039281 0.132244 1.053930 0.79358967E+01 0.78557412E+02 1.792138 1.705393 -1.053475 2.389803 0.996619 3.605022 10.481280 0.450226 1.374308 -0.689263 0.006772 -0.011181 0.032199 0.034751 0.002928 0.006750 -0.004800 -0.012177 0.015410 -0.012715 0.002781 0.009934 1.848549 1.601760 0.109349 0.052832 1.686512 -0.406415 2.257374 -0.000012 58 H 7.185196 3.601958 3.208597 0.119390 1.069464 0.84967928E+01 0.85902948E+02 1.822302 1.774639 -1.254157 2.282525 0.992258 3.888431 11.576271 0.435870 1.389940 -0.684558 -0.011441 0.023675 0.007278 0.027283 0.003626 0.001210 0.010460 -0.021025 0.021399 -0.014704 -0.003162 0.017866 1.837503 1.905690 -0.306127 -0.062299 2.131042 0.008846 1.475777 0.004089 59 H 5.349249 2.434787 1.830464 0.085437 1.362209 0.10631005E+02 0.11415753E+03 2.126735 1.977423 -1.798174 2.000532 0.989674 4.595614 14.297527 0.413542 1.379292 -0.682964 -0.033522 0.007301 -0.005267 0.034710 0.017762 0.010646 -0.010084 0.041255 0.006805 -0.033319 0.005379 0.027940 2.187393 2.540059 -0.632928 0.156017 2.281105 -0.077755 1.741016 0.015061 60 H 7.121759 19.132764 1.458453 0.067199 1.700039 0.13635846E+02 0.15372627E+03 2.384051 2.186073 -1.519129 2.138333 0.989422 4.329909 13.204459 0.413392 1.314251 -0.700702 0.003282 -0.051651 0.004930 0.051990 -0.009758 0.027088 -0.002752 -0.016376 -0.110894 -0.049313 0.014430 0.034883 2.447557 1.927644 -0.060043 0.006373 3.437858 0.405695 1.977171 0.007965 61 H 12.771401 2.862682 19.137440 0.072103 1.299504 0.95611500E+01 0.99941368E+02 2.071264 1.882354 -1.602385 2.093080 0.990669 4.405511 13.504584 0.421645 1.389709 -0.681961 0.022870 0.023028 -0.014964 0.035738 -0.003469 0.009245 -0.001688 0.039899 0.015839 -0.022919 0.000267 0.022652 2.164026 2.320265 0.663224 -0.236185 2.435903 -0.211228 1.735911 0.006292 62 H 9.750671 0.544412 19.348810 0.081141 1.393023 0.10675825E+02 0.11472876E+03 2.157659 1.978967 -1.771350 2.008431 0.990411 4.618283 14.361132 0.414313 1.375646 -0.683599 -0.026128 -0.004325 -0.031253 0.040965 -0.019913 0.028311 0.004155 -0.008968 0.025645 -0.038724 0.006496 0.032228 2.235509 3.025798 0.454890 0.388228 1.904608 0.099392 1.776121 0.015454 63 H 11.549302 19.783647 1.065305 0.126905 1.052442 0.79198914E+01 0.77550413E+02 1.725095 1.656143 -0.778803 2.515159 0.999216 3.395200 9.490441 0.481652 1.298696 -0.706377 0.011751 0.004488 0.028966 0.031579 0.000995 0.005504 -0.001002 -0.014953 0.022162 -0.012770 0.003777 0.008993 1.739993 1.452698 -0.030882 0.123774 1.526055 0.183795 2.241227 -0.000449 64 H 10.413030 19.142808 0.188119 0.119224 1.432320 0.11942557E+02 0.13020461E+03 2.148040 2.055961 -1.403252 2.214286 0.990314 3.964714 11.877509 0.423266 1.327284 -0.699202 -0.018378 -0.019903 0.007611 0.028139 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0.990776 5.462139 17.760714 0.384364 1.304740 -0.696814 0.019498 0.002512 -0.000187 0.019660 -0.016038 -0.002674 0.034019 -0.005485 -0.084482 -0.046946 0.004213 0.042733 2.785321 2.714919 -0.638239 0.612645 2.693778 -0.455318 2.947266 0.023755 68 H 13.360994 18.120278 1.369678 0.101552 1.176095 0.88402766E+01 0.89540903E+02 1.883072 1.772990 -0.981251 2.401242 0.997892 3.737231 10.847070 0.453495 1.333454 -0.697292 0.008576 0.013925 0.028330 0.032712 -0.011207 0.004564 0.017105 0.011772 0.017001 -0.025103 0.007538 0.017564 1.911210 1.528599 -0.099752 0.073067 1.657724 0.327267 2.547307 0.002029 69 H 15.558906 15.506699 18.693563 0.129336 1.120827 0.83978379E+01 0.83766285E+02 1.823751 1.721383 -0.974433 2.423626 0.997077 3.537336 10.106168 0.464072 1.323179 -0.700380 0.008254 0.012198 -0.028887 0.032425 0.000879 -0.004450 -0.005003 0.005373 0.014396 -0.007308 -0.001827 0.009135 1.874134 1.756137 0.236469 -0.474041 1.778039 -0.239477 2.088225 -0.000226 70 H 15.777205 15.233489 20.225995 0.131424 1.111785 0.86633000E+01 0.86810686E+02 1.799851 1.741452 -0.850973 2.487370 0.998531 3.431485 9.723957 0.465635 1.312717 -0.704022 0.020243 0.001088 0.028551 0.035016 -0.002216 0.008092 0.000534 0.004268 -0.007546 -0.008561 -0.000719 0.009280 1.809046 1.908932 0.010292 0.316390 1.700155 -0.034023 1.818051 0.000219 71 H 13.049405 11.810323 17.964336 0.092104 1.213020 0.84226206E+01 0.85594417E+02 2.016259 1.794414 -1.517247 2.150576 0.991677 4.195307 12.826964 0.420415 1.433604 -0.674302 -0.023949 -0.038150 -0.019338 0.049020 0.013787 -0.007938 0.008908 -0.016997 -0.018009 -0.021563 0.001673 0.019890 2.122288 1.875834 0.479361 0.449087 2.190031 0.631293 2.300998 0.005903 72 H 14.286431 13.222580 0.139504 0.096142 1.307363 0.98228932E+01 0.10345019E+03 2.089652 1.915988 -1.625733 2.094862 0.991039 4.329942 13.355340 0.414989 1.401450 -0.680020 0.005228 -0.007332 0.042992 0.043925 0.014558 0.007080 -0.015058 -0.008960 0.004543 -0.024697 0.005059 0.019638 2.148979 1.582473 0.045311 0.210732 1.827340 0.017421 3.037122 0.007699 73 H 7.610598 2.555321 19.107848 0.088542 1.172370 0.83141542E+01 0.84140965E+02 1.968098 1.782165 -1.436577 2.188835 0.991732 4.131557 12.567764 0.422482 1.432547 -0.675050 -0.009610 -0.049577 0.006742 0.050948 0.002720 -0.022107 -0.000912 -0.002071 -0.045849 -0.029018 0.008054 0.020964 2.063916 1.729908 0.342761 0.012843 2.905547 0.114026 1.556293 0.001958 74 H 9.252502 5.821792 17.962223 0.140666 0.934597 0.61631297E+01 0.58038855E+02 1.721020 1.556333 -1.343204 2.267780 0.994631 3.652746 10.818152 0.441320 1.473788 -0.668378 0.035193 0.027176 -0.033742 0.055818 -0.000279 -0.012149 -0.000373 -0.000705 0.001322 -0.012243 0.000149 0.012094 1.810734 1.782506 0.492107 -0.384330 1.980474 -0.432841 1.669222 -0.001319 75 H 6.390365 6.950794 19.813824 0.128647 1.033908 0.75890180E+01 0.73242429E+02 1.682533 1.602936 -0.688467 2.556328 0.999736 3.288704 9.013598 0.499863 1.269632 -0.713096 -0.030709 0.008595 -0.001665 0.031933 -0.004180 0.003217 0.001671 0.006436 -0.007258 -0.006412 -0.000606 0.007018 1.719591 2.311891 -0.097611 0.110123 1.413257 0.002236 1.433626 -0.000427 76 H 7.799044 7.507259 19.401652 0.124487 1.403224 0.11487574E+02 0.12473087E+03 2.150495 2.039877 -1.524338 2.157102 0.990172 4.091122 12.457024 0.415288 1.358348 -0.691285 0.002445 0.017310 -0.016164 0.023809 -0.023902 0.000830 0.003131 -0.002807 0.046329 -0.031825 0.014179 0.017646 2.182389 1.979085 0.336356 -0.266539 2.342090 -0.433888 2.225993 0.009932 77 H 6.017205 6.133172 0.955392 0.100434 1.125775 0.83188661E+01 0.83923929E+02 1.892060 1.763543 -1.413804 2.201950 0.990741 4.048078 12.162998 0.433057 1.401971 -0.680938 -0.027871 -0.008604 -0.014919 0.032762 -0.004046 0.014662 0.007362 0.020673 0.018305 -0.019312 -0.002202 0.021514 1.964910 2.546304 0.358380 0.317358 1.645542 0.172164 1.702886 0.005093 78 H 6.560153 6.271786 3.193801 0.103299 1.137315 0.87410122E+01 0.89038680E+02 1.886972 1.795534 -1.389356 2.211142 0.992287 4.006051 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0.70926876E+01 0.68028874E+02 1.675054 1.588340 -0.983916 2.416990 0.996763 3.510405 9.932739 0.478758 1.333852 -0.696854 -0.028614 0.014551 0.004500 0.032415 -0.000652 -0.001122 0.006637 0.003060 -0.022017 -0.010786 0.004288 0.006498 1.712042 1.954353 -0.457319 -0.232704 1.721091 0.247164 1.460682 0.000056 82 H 8.519243 6.494774 4.899557 0.150384 1.055328 0.80174743E+01 0.78290708E+02 1.705600 1.651467 -0.707119 2.568331 0.999851 3.161845 8.660202 0.491700 1.275656 -0.713677 -0.008370 -0.035123 0.010496 0.037601 0.007949 0.004308 -0.006194 -0.008700 -0.021973 -0.013508 0.000242 0.013266 1.712584 1.433315 0.054220 -0.000081 2.089288 -0.291456 1.615149 0.000337 83 H 12.791925 8.132027 5.277909 0.120841 1.093901 0.76103437E+01 0.74887573E+02 1.849764 1.686574 -1.235984 2.308905 0.994991 3.695957 10.873019 0.444082 1.401644 -0.682786 0.054336 -0.010835 0.003436 0.055513 -0.004518 0.004091 0.000933 0.005225 -0.046187 -0.016158 0.002901 0.013257 1.923197 2.677258 -0.113137 0.323957 1.473799 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0.78431387E+01 0.77866381E+02 1.747978 1.703526 -1.312445 2.238200 0.994264 4.000155 11.872232 0.444638 1.387519 -0.683598 0.025655 0.002412 -0.020359 0.032841 0.008427 0.002382 -0.001493 0.015687 0.017057 -0.014621 0.005228 0.009394 1.751274 1.946569 0.154018 -0.370930 1.440258 -0.037112 1.866994 -0.000392 104 H 18.129979 16.334366 14.916381 0.105132 1.002778 0.72725841E+01 0.69674140E+02 1.651014 1.574423 -0.739222 2.519935 0.999711 3.421594 9.444424 0.500193 1.278161 -0.709563 0.006750 -0.000255 0.034646 0.035298 0.006304 -0.000019 0.000211 0.021813 0.031242 -0.017806 0.007390 0.010416 1.678637 1.449329 0.049575 0.023173 1.424543 0.145227 2.162039 -0.000064 105 H 16.019759 15.562948 14.174472 0.124188 1.215710 0.93567092E+01 0.95856286E+02 1.913391 1.817274 -1.092165 2.367462 0.996467 3.620707 10.472097 0.451710 1.323576 -0.700558 -0.030388 -0.009805 0.027713 0.042280 0.003897 -0.004620 0.001984 0.034192 0.038502 -0.024121 0.007601 0.016521 1.937703 2.058044 0.247355 -0.391354 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0.67601594E+01 0.64738049E+02 1.698039 1.599782 -1.165043 2.339642 0.996130 3.635432 10.634990 0.450513 1.419699 -0.678947 0.025676 -0.005989 -0.023401 0.035253 -0.011480 -0.001984 -0.000631 0.000363 0.020234 -0.015009 0.006363 0.008646 1.735959 1.870401 -0.360705 -0.406156 1.627866 0.181508 1.709610 0.000125 115 H 14.974911 3.220267 7.670617 0.102252 1.161373 0.91146146E+01 0.92188294E+02 1.816439 1.762075 -0.800062 2.495663 0.999373 3.513484 9.893130 0.474053 1.277444 -0.711230 0.012894 0.006290 -0.039817 0.042323 -0.011403 -0.003269 -0.004613 0.005281 0.022397 -0.016754 0.007872 0.008882 1.802749 1.544190 -0.080263 -0.061090 1.624918 -0.186199 2.239140 -0.000014 116 H 13.308751 3.614011 11.255453 0.050386 2.075441 0.18323299E+02 0.22405041E+03 2.729905 2.524141 -1.992213 1.870203 0.990767 5.475049 17.811745 0.384158 1.303931 -0.696937 -0.019220 -0.002499 -0.000538 0.019390 -0.015797 0.003545 -0.033967 -0.006169 -0.086399 -0.047084 0.003928 0.043157 2.791857 2.721210 -0.640600 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0.123922 1.417926 0.11640537E+02 0.12683866E+03 2.166231 2.053824 -1.538696 2.149520 0.989998 4.119738 12.575467 0.413659 1.358891 -0.691062 -0.002097 -0.016727 -0.016161 0.023353 -0.024949 -0.000919 -0.003333 -0.001160 0.049114 -0.033322 0.014919 0.018403 2.198714 1.992522 0.339979 0.269559 2.360323 0.438924 2.243297 0.009957 126 H 3.311795 13.955828 11.523892 0.100180 1.130358 0.83620791E+01 0.84483926E+02 1.897962 1.768642 -1.423005 2.197308 0.990594 4.062216 12.221396 0.432165 1.402804 -0.680719 0.027699 0.008389 -0.015129 0.032658 -0.004506 -0.015095 -0.007710 0.020545 0.018550 -0.019981 -0.001942 0.021923 1.971320 2.555691 0.360087 -0.318817 1.650281 -0.172967 1.707989 0.004928 127 H 2.768847 13.817214 13.762301 0.102849 1.144361 0.88106339E+01 0.89942330E+02 1.895456 1.803115 -1.400110 2.205449 0.992176 4.024642 12.064021 0.433589 1.383793 -0.684897 0.013474 0.007578 0.026510 0.030688 -0.010750 0.003072 0.004496 0.005388 0.077886 -0.024647 -0.001903 0.026550 1.921179 2.093344 0.211756 0.406435 1.712218 0.132348 1.957975 0.006201 128 H 17.771745 12.495358 12.760407 0.109565 0.925620 0.69833133E+01 0.67533983E+02 1.672242 1.628127 -1.256530 2.282784 0.993703 3.836679 11.341141 0.444937 1.423464 -0.677355 -0.040138 -0.002108 0.000057 0.040193 0.009075 0.000173 0.003932 0.025081 0.007435 -0.017405 0.003000 0.014405 1.681443 2.124355 0.207790 -0.186821 1.400619 -0.108826 1.519356 -0.000399 129 H 18.419178 12.465224 10.509316 0.088718 1.235975 0.97958891E+01 0.10339007E+03 2.019805 1.916520 -1.752478 2.018528 0.990500 4.596817 14.327112 0.412721 1.406093 -0.677518 -0.025019 0.004848 -0.010497 0.027562 0.004532 -0.004656 -0.025778 0.039093 -0.022074 -0.037743 0.011061 0.026682 2.049963 2.221797 0.303946 0.498070 1.703601 0.199406 2.224491 0.012802 130 H 1.436666 12.165898 15.290506 0.127815 0.978518 0.70960149E+01 0.68071775E+02 1.675722 1.588948 -0.983966 2.416929 0.996760 3.511578 9.938294 0.478539 1.334247 -0.696771 0.028649 -0.014522 0.004454 0.032427 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0.995225 3.745386 10.944673 0.454442 1.379995 -0.686071 0.026355 -0.038108 -0.015443 0.048840 0.002662 -0.011031 -0.002921 0.003459 -0.048095 -0.020234 0.005018 0.015215 1.771034 1.993678 -0.511506 -0.241886 1.863902 0.172591 1.455522 -0.000095 134 H 16.243655 9.841601 15.654062 0.331425 0.485731 0.27308570E+01 0.21238337E+02 1.171588 1.081956 -1.084952 2.479579 0.999979 2.641127 7.396403 0.489929 1.607502 -0.646121 -0.003900 -0.018117 0.005245 0.019260 -0.011542 -0.002710 0.000045 0.001844 -0.019755 -0.009481 -0.005580 0.015061 1.220065 1.206841 0.358841 -0.100729 1.456106 -0.156434 0.997250 0.000272 135 H 7.808373 9.934010 15.603333 0.119161 0.943797 0.60922632E+01 0.56831343E+02 1.697676 1.522061 -1.061108 2.397033 0.997196 3.514692 10.140253 0.460447 1.425991 -0.678351 0.043347 -0.029176 -0.006678 0.052676 -0.005362 -0.005240 -0.000729 0.006656 -0.042706 -0.015476 0.001399 0.014077 1.790579 2.406410 -0.555482 -0.095383 1.623656 0.012820 1.341670 -0.000586 136 H 5.319396 12.903165 15.850636 0.108905 1.299911 0.96038741E+01 0.10075972E+03 2.102293 1.912436 -1.615276 2.111847 0.990413 4.245064 13.147232 0.408796 1.428100 -0.675585 -0.014627 0.047398 -0.010308 0.050664 -0.001636 -0.005418 -0.009784 0.007963 -0.100919 -0.036173 0.014772 0.021401 2.173872 1.865327 -0.408845 -0.020123 3.016280 0.033085 1.640008 0.005402 137 H 3.037522 11.217698 16.049324 0.116180 1.025535 0.77539838E+01 0.75781343E+02 1.711080 1.648806 -0.870354 2.463488 0.998017 3.510161 9.911506 0.476676 1.314757 -0.701828 -0.019843 0.022328 -0.005155 0.030313 -0.002091 -0.002028 -0.003447 -0.000352 -0.022490 -0.008967 0.002986 0.005981 1.731393 1.856908 -0.439463 0.129406 1.853440 -0.088802 1.483832 0.000161 138 H 3.408817 9.996286 16.962443 0.127083 1.082112 0.79967825E+01 0.78375392E+02 1.750230 1.657591 -0.812656 2.501074 0.999305 3.370080 9.378634 0.485033 1.288460 -0.708835 -0.006605 -0.023775 0.023676 0.034197 0.001239 -0.000235 -0.007097 -0.004282 0.009913 -0.005695 -0.003510 0.009204 1.792442 1.504760 0.130011 -0.128134 1.591367 -0.335542 2.281198 -0.000047 139 H 2.406882 8.033591 16.188828 0.124131 1.024435 0.72619915E+01 0.69831622E+02 1.690564 1.583670 -1.154612 2.330877 0.996638 3.528232 9.887771 0.491818 1.295105 -0.704352 0.001210 -0.018882 0.033512 0.038485 0.008330 0.008727 0.001154 -0.008274 0.015453 -0.014436 0.001964 0.012472 1.746516 1.383240 0.134276 -0.096920 1.664439 -0.470478 2.191868 -0.000006 140 H 1.210904 7.065301 14.275930 0.124347 1.154461 0.87987251E+01 0.88689560E+02 1.844096 1.758444 -1.058964 2.386232 0.997045 3.538847 10.124528 0.461089 1.317858 -0.701913 -0.016655 -0.035229 0.004657 0.039245 0.011632 0.004949 -0.004050 -0.023268 0.017251 -0.020746 0.006694 0.014052 1.862428 1.700109 0.324576 -0.057072 2.186908 -0.160831 1.700268 -0.000027 141 H 2.610254 10.203203 11.980452 0.121941 1.047654 0.80542571E+01 0.79655241E+02 1.743490 1.695178 -1.006427 2.412807 0.997350 3.526239 10.093749 0.462893 1.337940 -0.697119 0.008544 0.020108 -0.032785 0.039398 0.009930 0.005221 -0.004490 -0.005640 0.032024 -0.017346 0.004961 0.012384 1.734958 1.473014 -0.002520 0.042580 1.685966 -0.346744 2.045894 -0.000264 142 H 3.856609 10.946496 13.705231 0.114820 0.912452 0.67586038E+01 0.64708721E+02 1.649148 1.595500 -1.204880 2.311534 0.994340 3.722250 10.881869 0.452931 1.412434 -0.679931 0.020977 0.023663 -0.009612 0.033051 0.010091 0.001692 -0.003511 -0.006753 0.011467 -0.013245 0.003831 0.009415 1.661062 1.746726 0.403212 -0.020981 1.815444 -0.093045 1.421017 -0.000530 143 H 0.957155 7.001016 11.864198 0.135252 1.093137 0.83246004E+01 0.82136450E+02 1.747501 1.682077 -0.762119 2.532041 0.999452 3.278305 9.054272 0.487050 1.274558 -0.713143 0.002566 -0.033519 0.003341 0.033783 0.001179 0.001858 -0.000148 -0.011773 -0.020988 -0.007669 -0.001833 0.009502 1.772015 1.579383 -0.231659 0.028308 2.307255 0.034910 1.429406 0.000088 144 H 1.335913 8.254570 10.991240 0.139345 1.036213 0.80362497E+01 0.78745841E+02 1.696557 1.663886 -0.729934 2.551807 0.999648 3.251821 9.006169 0.483846 1.291889 -0.709384 0.020900 0.010392 -0.027796 0.036296 0.000681 -0.005449 -0.004614 0.008290 0.001050 -0.007707 -0.001062 0.008769 1.686152 1.676500 0.014137 -0.242284 1.466372 -0.111279 1.915583 0.000452 145 H 17.809061 9.482008 10.198602 0.063627 2.130421 0.18062762E+02 0.21882756E+03 2.720222 2.472228 -1.944136 1.899201 0.991786 5.166457 16.422267 0.398441 1.268890 -0.705701 0.001845 -0.003450 -0.018714 0.019118 -0.016758 0.020457 0.032922 0.032688 -0.054355 -0.054785 0.020649 0.034136 2.770931 2.350670 0.192708 -0.350594 2.390655 -0.788793 3.571467 0.022965 146 H 15.417105 8.312828 13.007710 0.111449 1.075393 0.73073621E+01 0.71734228E+02 1.875021 1.683622 -1.375225 2.232056 0.993649 3.938018 11.868425 0.428924 1.454654 -0.671248 -0.041332 -0.004486 0.025324 0.048680 -0.005640 -0.002771 -0.009495 0.026173 0.016657 -0.020728 0.009025 0.011703 1.962158 2.523819 0.182131 -0.603159 1.462229 -0.123401 1.900427 0.002631 147 H 6.007876 17.071632 11.183587 0.090516 1.258758 0.93811381E+01 0.98213108E+02 2.064511 1.891150 -1.775100 2.011683 0.991280 4.600710 14.408116 0.409227 1.429643 -0.672886 0.021645 0.009551 0.035580 0.042727 -0.020793 0.012780 0.019795 -0.006563 -0.003756 -0.035609 0.010845 0.024764 2.131683 1.763545 -0.101240 0.296347 1.701358 -0.080125 2.930147 0.008048 148 H 4.893993 18.837455 7.949626 0.114299 0.936173 0.62848307E+01 0.59298372E+02 1.703408 1.557247 -1.220606 2.313210 0.994819 3.693793 10.844352 0.448647 1.446946 -0.673456 -0.020655 0.042661 -0.029610 0.055887 -0.001797 0.002637 -0.005607 -0.032180 0.016598 -0.019184 0.002703 0.016481 1.788268 1.541490 -0.264927 0.208702 1.948689 -0.559168 1.874625 -0.000712 149 H 5.119755 14.393769 9.126957 0.129109 1.052271 0.79123911E+01 0.78006563E+02 1.770496 1.688934 -0.932118 2.447086 0.996964 3.523787 10.113695 0.459551 1.351913 -0.694408 -0.018794 -0.020903 -0.022089 0.035750 0.008810 0.008598 0.004337 -0.004611 0.003869 -0.011635 -0.002865 0.014500 1.815014 2.273941 0.321281 0.165020 1.660323 0.114929 1.510779 -0.000257 150 H 5.854880 14.648899 10.488179 0.111221 1.111507 0.88013612E+01 0.90263305E+02 1.897999 1.826383 -1.512836 2.155175 0.989769 4.166314 12.718615 0.420223 1.421233 -0.677030 0.009373 -0.015125 0.020265 0.026969 0.005682 0.009443 -0.009975 -0.006049 -0.033333 -0.020468 0.007320 0.013148 1.934501 1.760480 -0.053505 -0.119596 1.756986 -0.279416 2.286037 0.005319 151 H 8.013611 14.140647 10.750278 0.122674 0.862223 0.63090514E+01 0.59367893E+02 1.589852 1.544352 -1.053420 2.389708 0.996428 3.597957 10.424319 0.459154 1.417620 -0.679379 -0.001583 0.003508 0.039277 0.039465 -0.007031 0.000432 0.003286 0.013553 0.033206 -0.015681 0.004125 0.011556 1.598973 1.438783 -0.024416 -0.111220 1.325977 -0.024833 2.032158 -0.000322 152 H 10.088381 13.483737 9.873093 0.095823 1.011494 0.78445062E+01 0.77883459E+02 1.748133 1.703673 -1.312601 2.238111 0.994261 4.000515 11.873621 0.444619 1.387516 -0.683598 0.025658 -0.002405 0.020350 0.032837 -0.008421 -0.002379 -0.001490 0.015693 0.017062 -0.014619 0.005229 0.009391 1.751427 1.946755 -0.154047 0.370968 1.440380 -0.037112 1.867147 -0.000383 153 H 8.800979 13.799134 6.220619 0.105161 1.002625 0.72711876E+01 0.69657458E+02 1.650859 1.574285 -0.739144 2.520000 0.999712 3.421265 9.443311 0.500208 1.278182 -0.709560 0.006766 0.000250 -0.034650 0.035306 -0.006302 0.000010 0.000215 0.021812 0.031249 -0.017805 0.007387 0.010418 1.678467 1.449206 -0.049572 -0.023186 1.424417 0.145189 2.161778 -0.000038 154 H 6.690759 14.570552 6.962528 0.124178 1.215789 0.93574772E+01 0.95866180E+02 1.913469 1.817344 -1.092262 2.367404 0.996466 3.620887 10.472749 0.451703 1.323570 -0.700559 -0.030387 0.009805 -0.027711 0.042277 -0.003897 0.004621 0.001981 0.034195 0.038493 -0.024121 0.007601 0.016520 1.937781 2.058142 -0.247379 0.391374 1.706945 -0.082389 2.048257 -0.000064 155 H 10.670510 12.593794 6.529219 0.132248 1.054092 0.79374630E+01 0.78578496E+02 1.792468 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11.536241 9.088264 9.110047 0.067138 1.700475 0.13638951E+02 0.15376776E+03 2.384340 2.186214 -1.518837 2.138412 0.989427 4.330113 13.204723 0.413415 1.314122 -0.700729 -0.003277 -0.051624 -0.004928 0.051963 0.009754 0.027052 0.002763 -0.016333 -0.110755 -0.049247 0.014399 0.034848 2.447950 1.927781 0.060154 0.006334 3.438771 -0.405841 1.977299 0.007908 159 H 5.886599 12.907182 12.568060 0.072085 1.299521 0.95613762E+01 0.99944197E+02 2.071272 1.882370 -1.602250 2.093130 0.990671 4.405553 13.504689 0.421646 1.389700 -0.681963 -0.022878 0.023034 0.014951 0.035742 0.003440 0.009241 0.001703 0.039894 0.015828 -0.022911 0.000267 0.022644 2.164030 2.320305 -0.663216 -0.236175 2.435883 0.211200 1.735902 0.006240 160 H 8.907329 10.588912 12.356690 0.081216 1.391913 0.10665404E+02 0.11458861E+03 2.156617 1.978091 -1.770449 2.008967 0.990413 4.615814 14.351620 0.414377 1.375772 -0.683584 0.026171 -0.004348 0.031227 0.040975 0.019838 0.028263 -0.004118 -0.008915 0.025579 -0.038611 0.006436 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9.932821 8.404034 -3.621523 1.162941 10.011208 1.302565 11.383222 0.000666 238 C 16.967585 17.903317 17.514118 -0.168109 32.278854 0.50157050E+03 0.12267125E+05 8.865071 7.548250 -0.053467 1.945422 0.999181 31.187733 92.580831 0.587900 0.425983 -1.054199 -0.030803 -0.003199 -0.042918 0.052924 -0.017035 0.006504 -0.002939 -0.018546 -0.013386 -0.018439 -0.004457 0.022896 9.272789 7.447136 -1.626081 2.271140 8.671107 0.947706 11.700125 0.000014 239 C 16.958256 18.598396 18.706245 0.082458 32.626475 0.48057625E+03 0.11540674E+05 9.000639 7.427891 -0.107500 1.967462 0.999449 27.458987 78.790366 0.592430 0.430527 -1.059424 0.003583 -0.012051 0.032556 0.034900 -0.035960 0.042307 -0.021396 0.017923 0.061141 -0.049295 -0.021288 0.070583 9.779721 9.814533 -2.753624 3.412631 8.545636 0.041863 10.978995 0.000203 240 C 16.073867 19.809763 18.904933 -0.132376 30.161598 0.46751063E+03 0.11239591E+05 8.489401 7.309835 0.067500 1.995507 0.998140 30.137056 88.820070 0.594418 0.428603 -1.052140 -0.026504 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7.507282 5.947923 0.157070 2.069789 0.998092 26.620125 76.864174 0.650601 0.431089 -1.041791 0.042728 -0.009947 -0.004872 0.044140 0.001938 0.011174 -0.050959 -0.060477 -0.019593 -0.046716 -0.021753 0.068469 8.210807 9.785077 0.883966 0.384840 5.583997 2.855936 9.263346 0.004713 244 C 2.466588 18.514022 19.188169 0.154065 24.898959 0.30813275E+03 0.67698774E+04 7.883577 6.178521 -0.239961 1.954246 0.997103 26.346907 77.743123 0.600068 0.464582 -1.016656 -0.002879 0.022899 0.044648 0.050260 -0.002695 -0.015718 -0.042333 -0.026307 0.060434 -0.040540 -0.015663 0.056203 8.693000 12.537435 0.248577 -1.520839 5.088906 1.785324 8.452660 0.004294 245 C 12.907604 7.197889 0.262099 0.076112 24.460888 0.31711235E+03 0.69746402E+04 7.568032 6.104176 0.066749 2.049525 0.996350 26.422801 76.467648 0.632012 0.440628 -1.036513 -0.000031 0.057182 0.017210 0.059716 0.010960 0.006546 -0.022519 0.078558 -0.058770 -0.049220 -0.001539 0.050759 8.273552 4.972278 1.351316 1.019298 9.583774 -0.633207 10.264605 0.005292 246 C 13.513989 8.123992 2.022811 0.131697 25.149773 0.33989665E+03 0.76024616E+04 7.810331 6.388117 -0.011983 2.019253 0.998073 26.510987 77.233795 0.608231 0.450226 -1.031502 0.027200 -0.002430 -0.047799 0.055050 0.003562 -0.006728 0.020653 0.064563 -0.064407 -0.042779 -0.000966 0.043745 8.573802 5.523859 1.829152 1.639222 10.534889 2.200235 9.662659 0.001555 247 C 12.795656 4.817342 1.027258 -0.185920 31.347550 0.42377277E+03 0.10009998E+05 8.921835 6.987755 -0.391268 1.873086 0.996404 29.977682 89.577741 0.600111 0.432089 -1.042767 -0.035856 0.051840 0.039913 0.074606 -0.006375 0.035236 0.012003 -0.087595 -0.000333 -0.064577 0.017562 0.047015 10.552979 12.554451 3.505440 -1.850179 12.091957 -0.330599 7.012530 0.001528 248 C 11.554899 4.335206 1.606412 0.113817 30.837102 0.39930128E+03 0.91920946E+04 8.749315 6.782047 -0.083242 1.991226 0.999586 26.297167 74.863481 0.615943 0.431969 -1.054257 0.033916 0.013241 -0.009022 0.037510 0.016471 -0.020823 -0.005231 0.072318 -0.040172 -0.033073 -0.020258 0.053331 10.243942 13.879941 4.582771 -2.267689 6.994337 -1.140918 9.857548 0.000068 249 C 10.526844 4.025836 0.737681 -0.149131 31.806789 0.48114947E+03 0.11639433E+05 8.841961 7.419559 0.064474 1.996859 0.998231 30.086486 88.659598 0.590129 0.429050 -1.052906 -0.039319 -0.010101 0.003067 0.040711 0.001247 -0.011526 -0.012040 -0.010685 0.048861 -0.018061 -0.007163 0.025224 9.698884 13.063210 3.378325 -0.868128 6.344173 0.042848 9.689270 -0.000760 250 C 9.273026 3.589904 1.285130 -0.140282 31.771546 0.47370993E+03 0.11471283E+05 8.951451 7.447998 -0.173502 1.919077 0.997877 30.561964 91.568931 0.575982 0.439135 -1.041663 0.038251 0.025027 -0.010234 0.046843 0.000798 0.013178 0.004079 0.014988 -0.031251 -0.017166 -0.001784 0.018950 9.806546 12.098975 3.145599 -2.155905 6.310406 -1.589343 11.010257 -0.000211 251 C 9.050996 3.387005 2.604078 0.129429 30.850505 0.36502459E+03 0.82476368E+04 8.803316 6.519087 -0.206152 1.957527 0.999639 25.909966 73.981996 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31.463284 0.40198917E+03 0.93909565E+04 9.008201 6.837670 -0.450575 1.859001 0.996897 29.692854 88.852591 0.601142 0.436147 -1.038121 0.011871 -0.036442 -0.046278 0.060088 0.024154 0.020425 0.033209 -0.045560 0.035639 -0.040186 -0.018856 0.059042 10.917809 13.617015 5.710210 -0.935003 11.358153 -0.293422 7.778260 0.002895 255 C 5.974292 1.743725 1.841033 0.116171 24.803081 0.33103142E+03 0.73632804E+04 7.696835 6.284427 -0.043100 2.014293 0.996648 26.513030 77.295538 0.615475 0.447397 -1.032025 -0.030684 -0.054498 0.005583 0.062791 0.022473 -0.021249 -0.030894 0.051021 0.101612 -0.056813 -0.003239 0.060052 8.499344 10.819735 -0.411432 2.193296 8.882925 1.354454 5.795372 0.002626 256 C 6.972495 20.022706 1.682505 0.095715 26.514110 0.35987877E+03 0.82428090E+04 8.122255 6.599222 -0.521436 1.816899 0.998142 29.327002 89.171886 0.589287 0.453796 -1.019772 -0.049775 0.028292 0.030540 0.064889 -0.011694 -0.001362 -0.053947 -0.070542 -0.130388 -0.067599 -0.013976 0.081575 8.771887 8.571830 0.390437 2.064569 11.378721 2.194566 6.365110 0.013819 257 C 12.185540 2.187692 19.393197 0.125828 23.970981 0.32786435E+03 0.72981510E+04 7.572660 6.274699 -0.088955 1.984346 0.998334 27.110062 79.878001 0.611033 0.450322 -1.027123 -0.026308 -0.016771 -0.011886 0.033386 -0.011401 -0.020547 0.030415 -0.009530 0.002832 -0.030697 -0.012828 0.043525 8.152378 8.839121 2.488483 0.393692 9.228274 -2.094130 6.389737 0.000747 258 C 10.575354 0.940165 19.517906 0.080407 23.814474 0.30896281E+03 0.67335410E+04 7.370713 5.972485 0.250525 2.117472 0.996195 25.843473 73.811694 0.649133 0.432947 -1.043827 0.029648 0.047318 -0.055657 0.078839 -0.027263 0.010369 0.034063 -0.011118 0.032189 -0.049243 0.007023 0.042219 8.012152 9.528701 1.001453 2.109301 7.846781 -2.136807 6.660976 0.003857 259 C 11.317943 19.494366 0.169096 -0.183862 29.130702 0.39967824E+03 0.92917545E+04 8.431597 6.746475 -0.257975 1.922722 0.996834 29.352097 86.648550 0.616942 0.427046 -1.047177 0.034583 0.012687 -0.048998 0.061301 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0.98546954E+04 8.451059 6.852297 -0.073234 1.959991 0.999200 29.761522 87.117480 0.623405 0.418985 -1.056300 -0.066612 0.002275 -0.029573 0.072916 0.012860 0.010967 0.029559 0.034508 -0.095409 -0.049918 0.006336 0.043582 9.400595 11.859701 2.151528 -1.460451 7.387796 -1.027142 8.954287 -0.000779 380 C 6.007876 10.540698 4.483158 0.119413 29.928747 0.42030441E+03 0.98062626E+04 8.562490 6.985340 -0.244588 1.931510 0.999250 26.796262 76.948001 0.603009 0.435354 -1.051572 -0.024874 -0.013606 0.013548 0.031423 0.027747 -0.021546 -0.019800 0.011234 0.100391 -0.045087 -0.008649 0.053736 9.254156 7.876399 3.601725 -1.751267 9.478532 -0.386061 10.407536 0.001507 381 C 6.864278 11.685771 4.768507 -0.160176 34.690695 0.51452695E+03 0.12597322E+05 9.245924 7.599464 0.184183 2.023461 0.999596 30.592647 89.297506 0.594356 0.420910 -1.062999 0.007893 0.042057 -0.030777 0.052710 0.005209 -0.016074 -0.001245 -0.052869 0.067360 -0.042084 0.015069 0.027015 9.933299 8.404715 3.621789 -1.163051 10.011794 1.302454 11.383389 0.000527 382 C 7.638585 12.230183 3.622882 -0.168056 32.277919 0.50155927E+03 0.12266793E+05 8.864822 7.548152 -0.053334 1.945458 0.999182 31.187533 92.580313 0.587905 0.425981 -1.054199 -0.030677 0.003110 0.042890 0.052824 0.017106 -0.006465 -0.002946 -0.018530 -0.013492 -0.018455 -0.004508 0.022963 9.272285 7.447208 1.626378 -2.270858 8.671002 0.947118 11.698645 -0.000209 383 C 7.629256 11.535104 2.430755 0.082248 32.631947 0.48066325E+03 0.11543194E+05 9.001049 7.428144 -0.107728 1.967341 0.999449 27.462194 78.798983 0.592475 0.430478 -1.059463 0.003582 0.012013 -0.032477 0.034812 0.036131 -0.042352 -0.021421 0.017860 0.061352 -0.049496 -0.021230 0.070727 9.779978 9.815377 2.754743 -3.411856 8.546954 0.041308 10.977604 0.000745 384 C 6.744867 10.323737 2.232067 -0.132712 30.176617 0.46776137E+03 0.11247157E+05 8.491917 7.311540 0.067366 1.995272 0.998147 30.148432 88.860446 0.594378 0.428573 -1.052155 -0.026419 0.009497 0.006580 0.028835 -0.001564 0.009285 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19.114189 0.131805 25.151174 0.33994190E+03 0.76043884E+04 7.812633 6.390010 -0.015225 2.018259 0.998038 26.519137 77.284149 0.607879 0.450432 -1.031294 0.027450 0.002448 0.047866 0.055233 -0.003763 0.006759 0.020836 0.064944 -0.065553 -0.043176 -0.000958 0.044134 8.576312 5.527020 -1.829977 -1.640722 10.535849 2.198977 9.666067 -0.000557 391 C 3.466656 5.227158 20.109742 -0.185974 31.355938 0.42391386E+03 0.10013567E+05 8.922550 6.988535 -0.388931 1.873757 0.996428 29.974086 89.550590 0.600163 0.432042 -1.042858 -0.035894 -0.051974 -0.039870 0.074694 0.006415 -0.035158 0.011857 -0.087425 0.001958 -0.064548 0.017988 0.046560 10.553837 12.558597 -3.507242 1.849327 12.092827 -0.331156 7.010088 0.003317 392 C 2.225899 5.709294 19.530588 0.113654 30.839839 0.39935199E+03 0.91934175E+04 8.748933 6.781916 -0.083701 1.991001 0.999586 26.299846 74.868110 0.616034 0.431897 -1.054317 0.033823 -0.013490 0.008953 0.037499 -0.016507 0.020800 -0.005323 0.072586 -0.040250 -0.033207 -0.020255 0.053463 10.243362 13.880791 -4.583093 2.264762 6.994507 -1.139924 9.854788 -0.000204 393 C 1.197844 6.018664 20.399319 -0.149514 31.822686 0.48142342E+03 0.11647744E+05 8.844646 7.421478 0.064561 1.996713 0.998236 30.097247 88.698385 0.590074 0.429027 -1.052917 -0.039507 0.009640 -0.003131 0.040787 -0.001292 0.011496 -0.012200 -0.010463 0.049350 -0.018013 -0.007415 0.025427 9.702032 13.068191 -3.379602 0.867640 6.346225 0.042622 9.691681 -0.000288 394 C 18.602026 6.454596 19.851870 -0.140139 31.768813 0.47366405E+03 0.11470046E+05 8.951412 7.448041 -0.174351 1.918852 0.997872 30.560673 91.568522 0.575926 0.439182 -1.041621 0.038087 -0.025362 0.010152 0.046871 -0.000837 -0.013167 0.003966 0.014996 -0.031736 -0.017220 -0.001760 0.018980 9.806515 12.100114 -3.146079 2.155710 6.310929 -1.589691 11.008501 -0.000479 395 C 18.379996 6.657495 18.532922 0.129625 30.846355 0.36496376E+03 0.82460508E+04 8.803323 6.519061 -0.206307 1.957553 0.999639 25.907372 73.977509 0.620809 0.436668 -1.047434 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0.93880437E+04 9.007231 6.836754 -0.451721 1.858683 0.996882 29.695395 88.871512 0.601150 0.436154 -1.038073 0.011895 0.036458 0.046308 0.060126 -0.024463 -0.020367 0.033158 -0.045927 0.036278 -0.040585 -0.018622 0.059207 10.916733 13.615141 -5.707933 0.933280 11.358515 -0.292487 7.776544 0.001386 399 C 15.303292 8.300775 19.295967 0.116228 24.809151 0.33100027E+03 0.73633288E+04 7.700166 6.285184 -0.047762 2.012731 0.996621 26.526990 77.371518 0.615207 0.447547 -1.031810 -0.030568 0.054479 -0.005457 0.062707 -0.022834 0.021172 -0.031172 0.051670 0.102802 -0.057542 -0.002949 0.060491 8.503838 10.824449 0.415797 -2.194211 8.890389 1.354977 5.796675 0.006717 400 C 16.301495 10.110794 19.454495 0.095716 26.521055 0.35992100E+03 0.82440455E+04 8.122784 6.598645 -0.525231 1.815571 0.998134 29.334661 89.197593 0.589440 0.453663 -1.019843 -0.049856 -0.028305 -0.030582 0.064977 0.011561 0.001063 -0.054212 -0.070433 -0.131507 -0.068008 -0.013811 0.081819 8.773114 8.569575 -0.389881 -2.064580 11.384371 2.195820 6.365395 0.014648 401 C 2.856540 7.856808 1.743803 0.125787 23.961785 0.32796735E+03 0.72997221E+04 7.568058 6.274641 -0.082825 1.986514 0.998363 27.085588 79.755719 0.611297 0.450172 -1.027391 -0.026220 0.016738 0.011857 0.033290 0.010779 0.020839 0.030361 -0.010012 0.001225 -0.031234 -0.012054 0.043289 8.145333 8.829681 -2.478369 -0.396570 9.217652 -2.091437 6.388666 0.003857 402 C 1.246354 9.104335 1.619094 0.081344 23.780563 0.30863887E+03 0.67236366E+04 7.362556 5.969140 0.255287 2.119581 0.996229 25.802883 73.641520 0.649454 0.432917 -1.044014 0.029691 -0.047220 0.055779 0.078883 0.026597 -0.010073 0.034039 -0.011030 0.031275 -0.048503 0.006503 0.042000 8.001637 9.511211 -0.994892 -2.106017 7.837646 -2.135535 6.656055 0.007139 403 C 1.988943 10.639134 20.967904 -0.183722 29.125058 0.39965478E+03 0.92899933E+04 8.429608 6.746246 -0.255420 1.923714 0.996845 29.331755 86.549983 0.617028 0.427042 -1.047301 0.034556 -0.012573 0.049052 0.061305 -0.015440 0.000562 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-0.759529 53.291076 0.96386977E+03 0.26947273E+05 11.574565 9.813926 -0.628106 1.805369 0.996243 32.370023 93.281371 0.584670 0.374713 -1.121197 0.036320 -0.001631 -0.027427 0.045541 -0.020873 -0.006157 -0.035912 -0.020673 -0.003368 -0.042268 -0.001913 0.044181 13.716705 11.621320 -3.678919 -4.501504 13.996809 4.644021 15.531987 0.035814 570 O 3.485314 18.574289 15.706905 -0.863835 45.255028 0.79864577E+03 0.21011292E+05 9.952576 8.614224 0.593230 2.195486 0.997608 31.185841 83.343333 0.668187 0.348425 -1.157606 -0.083779 -0.023605 -0.021719 0.089709 -0.025193 0.013107 0.002803 0.024355 -0.081165 -0.033000 -0.009861 0.042861 11.096802 16.789348 -1.643120 2.040762 7.863492 1.266514 8.637566 0.011034 571 O 9.823437 17.268504 17.142107 -0.835213 42.405583 0.73784180E+03 0.19134164E+05 9.579834 8.329912 0.643379 2.185364 0.999102 31.917728 86.194685 0.669747 0.352654 -1.147904 0.089823 -0.028052 0.029831 0.098716 0.019808 0.021756 -0.015921 0.057066 -0.035453 -0.044620 -0.001032 0.045652 10.323667 14.809396 -1.532709 4.733056 7.105577 -0.593011 9.056029 0.035308 572 O 0.414208 18.724957 6.218505 -0.658406 64.302954 0.95327749E+03 0.26566580E+05 13.223620 9.870128 -0.434515 1.864616 0.993853 32.062638 92.123800 0.573498 0.383228 -1.115379 -0.162920 0.060074 0.049603 0.180589 0.026660 0.045600 -0.045763 -0.089387 0.177158 -0.102153 0.010200 0.091953 17.044616 24.080458 9.929360 -5.071993 16.085097 -4.660487 10.968293 0.008463 573 O 1.737060 19.837887 4.051963 -0.781628 56.952004 0.10832744E+04 0.31310559E+05 12.154032 10.501009 -0.534636 1.795397 0.996614 35.049540 104.078962 0.555135 0.381729 -1.111455 0.004071 -0.014235 0.015663 0.021553 0.044146 -0.094405 0.080233 0.088184 -0.101324 -0.156674 0.037251 0.119423 13.936456 9.622637 1.193753 -2.665722 12.606642 -5.624722 19.580088 0.019335 574 O 2.641973 19.560659 7.545909 -0.792058 56.320276 0.11466593E+04 0.33500242E+05 11.923442 10.686588 -0.486705 1.810913 0.996256 34.909860 103.042880 0.561329 0.373487 -1.121436 0.063118 -0.015247 0.018869 0.067619 0.028954 0.055241 -0.108809 0.085581 -0.139531 -0.159031 0.064869 0.094162 13.038585 11.825650 1.158416 3.252629 13.197703 -0.654255 14.092402 0.036675 575 O 1.408679 1.267616 6.539788 -0.787119 53.613846 0.96690911E+03 0.27098089E+05 11.567621 9.805652 -0.626408 1.797722 0.996533 32.905099 95.450464 0.586077 0.372905 -1.120707 0.015294 -0.042281 0.001618 0.044991 0.029413 0.022974 0.013701 0.022022 -0.097516 -0.040697 -0.015038 0.055734 13.277972 11.586427 -3.015807 3.791858 15.147481 -4.874759 13.100008 0.037074 576 O 4.005873 19.982528 5.404731 -0.814407 46.826695 0.91649986E+03 0.25225846E+05 10.459277 9.504560 -0.319917 1.902368 0.995189 32.146187 91.013415 0.602046 0.369626 -1.128437 0.008451 -0.049341 -0.007507 0.050619 -0.030352 -0.002091 -0.003287 0.090395 0.157946 -0.080873 0.028074 0.052798 11.420495 12.101549 1.565700 -0.924599 13.197610 -1.416543 8.962327 0.006837 577 O 3.929375 0.897978 9.389055 -0.643781 58.687688 0.95118292E+03 0.26459933E+05 12.394159 9.861223 -0.447501 1.866744 0.993698 31.557876 90.215023 0.574318 0.383379 -1.116689 0.154803 -0.022019 0.028371 0.158914 0.012754 -0.021743 0.021875 -0.155948 0.156386 -0.108549 0.034404 0.074145 14.821533 14.525827 -1.853428 7.867250 10.018501 -2.713654 19.920271 0.007793 578 O 2.502038 3.091697 8.429436 -0.757932 52.222223 0.11183083E+04 0.32654367E+05 11.419523 10.675151 -0.624018 1.759913 0.996270 35.796588 107.624163 0.548919 0.382136 -1.108676 -0.066619 0.033154 -0.020677 0.077232 -0.113981 0.042394 0.068802 0.099027 0.145547 -0.177415 0.077197 0.100218 11.753615 8.494087 0.035688 -0.002305 13.616283 -1.002059 13.150476 -0.028885 579 O 3.972288 1.992829 6.746930 -0.751141 48.657343 0.95467053E+03 0.26620634E+05 10.790194 9.681125 -0.577850 1.822168 0.996072 32.261661 92.784983 0.596639 0.368154 -1.126392 -0.028262 0.029940 0.043000 0.059533 -0.014272 -0.002603 -0.029638 -0.008282 -0.011194 -0.033157 -0.000508 0.033665 11.829945 9.059424 -1.151487 -1.923266 10.156899 0.971146 16.273511 0.082468 580 O 4.166331 4.403509 5.411072 -0.776054 56.071732 0.12007322E+04 0.35691558E+05 11.990642 11.067763 -0.617658 1.752916 0.996808 36.599188 111.037482 0.538619 0.382565 -1.108318 0.034703 -0.048779 0.018430 0.062637 -0.024659 -0.001154 -0.040789 0.011871 -0.504730 -0.174917 0.063152 0.111765 12.620400 10.425490 0.608634 0.879438 12.589581 -2.554855 14.846128 -0.024401 581 O 1.727731 3.624056 5.768287 -0.741238 45.198686 0.90187879E+03 0.24830318E+05 10.365296 9.516174 -0.481149 1.854116 0.994992 32.186677 92.429454 0.590832 0.376537 -1.118405 0.031835 0.049405 0.006346 0.059115 -0.001457 0.006712 -0.027197 0.033194 0.076443 -0.040574 0.002551 0.038023 11.115487 11.111930 3.657440 -0.254807 12.587472 -2.284886 9.647058 0.105831 582 O 2.235228 5.582733 3.762386 -0.649350 65.451150 0.99855305E+03 0.28149325E+05 13.374948 10.111654 -0.474840 1.845463 0.994378 32.396372 93.577552 0.565854 0.383976 -1.114983 -0.124906 0.087846 0.037403 0.157218 0.088742 0.062984 -0.035376 -0.085185 0.099451 -0.144346 0.061920 0.082426 16.996627 12.474244 -7.543964 2.077651 28.598212 -3.874080 9.917426 -0.038431 583 O 1.983345 3.081653 2.728787 -0.813216 58.808750 0.12090465E+04 0.35784718E+05 12.283587 10.981185 -0.574618 1.777868 0.997931 35.748998 106.118526 0.553305 0.374013 -1.121328 -0.063828 0.037753 0.007971 0.074585 -0.124279 -0.016017 -0.018066 -0.036469 0.179767 -0.158197 0.062245 0.095952 13.475772 10.414344 -1.301776 1.527396 16.565082 -0.425684 13.447888 0.035331 584 O 2.905051 0.642848 1.815668 -0.674074 59.865083 0.98109647E+03 0.27464996E+05 12.479365 9.958937 -0.326707 1.894595 0.994186 32.047420 91.477548 0.577155 0.379093 -1.121430 0.161015 -0.047141 -0.037691 0.171955 0.039699 0.053982 -0.018471 -0.159398 0.115590 -0.127714 0.055891 0.071823 14.810980 12.667630 -2.502060 -6.396819 10.704000 3.929539 21.061310 0.020554 585 O 0.360099 1.988811 4.432429 -0.803166 47.801912 0.92985184E+03 0.25745307E+05 10.708463 9.647158 -0.409679 1.865688 0.995371 32.775442 93.773163 0.589394 0.375333 -1.121536 -0.051161 0.005834 -0.008260 0.052151 -0.009788 -0.038891 -0.052308 0.004529 -0.174445 -0.095303 0.039082 0.056222 11.532533 9.550909 -0.309229 -0.333992 8.545389 0.170011 16.501303 0.008331 586 O 3.539423 2.026980 4.248537 -0.762117 53.421963 0.96668752E+03 0.27045023E+05 11.590599 9.826303 -0.624457 1.805728 0.996276 32.418295 93.444727 0.584493 0.374564 -1.121340 -0.036446 0.001616 -0.027320 0.045578 -0.020468 0.006508 0.035770 -0.020514 -0.002997 -0.042131 -0.001639 0.043769 13.736957 11.637811 -3.686861 4.509578 14.019485 -4.651517 15.553576 0.035145 587 O 5.843686 1.514711 5.138405 -0.864165 45.285270 0.79923995E+03 0.21031056E+05 9.957281 8.617547 0.592236 2.195000 0.997612 31.195657 83.380630 0.668038 0.348435 -1.157586 0.083586 0.023578 -0.021753 0.089531 -0.025262 -0.013157 -0.002832 0.024250 -0.081196 -0.033067 -0.009841 0.042908 11.102460 16.800203 -1.644608 -2.041949 7.866374 -1.266536 8.640805 0.011214 588 O 18.163563 2.820496 6.573607 -0.836860 42.487179 0.73952557E+03 0.19188918E+05 9.591706 8.338990 0.641913 2.184401 0.999106 31.950846 86.311365 0.669428 0.352618 -1.147924 -0.089773 0.028150 0.029926 0.098728 0.019207 -0.021848 0.015435 0.057638 -0.033725 -0.044053 -0.001516 0.045569 10.337233 14.831185 -1.535764 -4.740876 7.113568 0.594443 9.066946 0.034369 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 44.789279 The total net atomic charge of the unit cell is 0.000004 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 87378 The rms potential error without charges in kcal/mol is= 14.96481 The rms potential error with partial charges in kcal/mol is= 4.42961 The RRMSE value at monopole order= 0.29600 The rms potential error with partial charges and cloud penetration in kcal/mol is= 4.41463 The RRMSE value at monopole order with cloud penetration is= 0.29500 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.43006 The RRMSE value at dipole order= 0.09556 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.41894 The RRMSE value at dipole order with cloud penetration= 0.09482 ****************************************************** 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.