272 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.925300 0.000000 0.000000 }, { 0.000000 15.971200 0.000000 }, { 0.000000 0.000000 18.475000 }] Co 13.753248 10.987706 7.372079 0.630707 Co 10.807546 15.892302 6.005484 0.625764 Co 2.172052 12.969094 16.609579 0.630396 Co 5.117754 8.064498 15.242984 0.625597 Co 5.790598 4.983494 1.865421 0.630400 Co 2.844896 0.078898 3.232017 0.625475 Co 10.134702 3.002106 11.102921 0.630411 Co 13.080404 7.906702 12.469517 0.625689 Co 2.172052 4.983494 11.102921 0.630413 Co 5.117754 0.078898 12.469517 0.625733 Co 13.753248 3.002106 1.865421 0.630467 Co 10.807546 7.906702 3.232017 0.625690 Co 10.134702 10.987706 16.609579 0.630427 Co 13.080404 15.892302 15.242984 0.625710 Co 5.790598 12.969094 7.372079 0.630388 Co 2.844896 8.064498 6.005484 0.625462 H 15.065334 13.878973 7.731788 0.106774 H 13.791310 15.923286 7.205250 0.108521 H 11.646172 13.027708 6.571558 0.072801 H 14.555724 11.948055 10.181573 0.114309 H 14.284994 10.699107 12.289570 0.106209 H 13.047598 8.760203 9.409318 0.073272 H 15.750122 11.809105 5.100948 0.108031 H 1.751783 10.588906 4.413678 0.108354 H 0.092367 8.927901 7.316100 0.072538 H 9.523329 8.752218 5.908305 0.100669 H 10.685876 10.125741 7.648650 0.104621 H 13.085819 9.323987 4.903265 0.074188 H 0.859966 10.077827 16.969288 0.106717 H 2.133990 8.033514 16.442750 0.108483 H 4.279128 10.929092 15.809058 0.072776 H 1.369576 12.008745 0.944073 0.114241 H 1.640306 13.257693 3.052070 0.106157 H 2.877702 15.196597 0.171818 0.073203 H 0.175178 12.147695 14.338448 0.108007 H 14.173517 13.367894 13.651178 0.108316 H 15.832933 15.028899 16.553600 0.072533 H 6.401971 15.204582 15.145805 0.100622 H 5.239424 13.831059 16.886150 0.104588 H 2.839481 14.632813 14.140765 0.074143 H 7.102684 2.092227 1.505713 0.106698 H 5.828660 0.047914 2.032250 0.108458 H 3.683522 2.943492 2.665943 0.072768 H 6.593074 4.023145 17.530928 0.114257 H 6.322344 5.272093 15.422930 0.106164 H 5.084948 7.210997 18.303183 0.073221 H 7.787472 4.162095 4.136553 0.108004 H 9.714433 5.382294 4.823823 0.108315 H 8.055017 7.043299 1.921400 0.072525 H 1.560679 7.218982 3.329195 0.100601 H 2.723226 5.845459 1.588850 0.104555 H 5.123169 6.647213 4.334235 0.074132 H 8.822616 5.893373 10.743213 0.106741 H 10.096640 7.937686 11.269750 0.108494 H 12.241778 5.042108 11.903443 0.072781 H 9.332226 3.962455 8.293428 0.114266 H 9.602956 2.713507 6.185430 0.106187 H 10.840352 0.774603 9.065683 0.073214 H 8.137828 3.823505 13.374053 0.108004 H 6.210867 2.603306 14.061323 0.108342 H 7.870283 0.942301 11.158900 0.072516 H 14.364621 0.766618 12.566695 0.100624 H 13.202074 2.140141 10.826350 0.104560 H 10.802131 1.338387 13.571735 0.074154 H 0.859966 2.092227 10.743213 0.106728 H 2.133990 0.047914 11.269750 0.108492 H 4.279128 2.943492 11.903443 0.072788 H 1.369576 4.023145 8.293428 0.114255 H 1.640306 5.272093 6.185430 0.106178 H 2.877702 7.210997 9.065683 0.073212 H 0.175178 4.162095 13.374053 0.108024 H 14.173517 5.382294 14.061323 0.108332 H 15.832933 7.043299 11.158900 0.072533 H 6.401971 7.218982 12.566695 0.100616 H 5.239424 5.845459 10.826350 0.104578 H 2.839481 6.647213 13.571735 0.074147 H 15.065334 5.893373 1.505713 0.106745 H 13.791310 7.937686 2.032250 0.108499 H 11.646172 5.042108 2.665943 0.072783 H 14.555724 3.962455 17.530928 0.114282 H 14.284994 2.713507 15.422930 0.106177 H 13.047598 0.774603 18.303183 0.073234 H 15.750122 3.823505 4.136553 0.107983 H 1.751783 2.603306 4.823823 0.108314 H 0.092367 0.942301 1.921400 0.072500 H 9.523329 0.766618 3.329195 0.100631 H 10.685876 2.140141 1.588850 0.104587 H 13.085819 1.338387 4.334235 0.074153 H 8.822616 13.878973 16.969288 0.106753 H 10.096640 15.923286 16.442750 0.108503 H 12.241778 13.027708 15.809058 0.072783 H 9.332226 11.948055 0.944073 0.114280 H 9.602956 10.699107 3.052070 0.106182 H 10.840352 8.760203 0.171818 0.073235 H 8.137828 11.809105 14.338448 0.108006 H 6.210867 10.588906 13.651178 0.108330 H 7.870283 8.927901 16.553600 0.072527 H 14.364621 8.752218 15.145805 0.100633 H 13.202074 10.125741 16.886150 0.104586 H 10.802131 9.323987 14.140765 0.074155 H 7.102684 10.077827 7.731788 0.106705 H 5.828660 8.033514 7.205250 0.108471 H 3.683522 10.929092 6.571558 0.072771 H 6.593074 12.008745 10.181573 0.114256 H 6.322344 13.257693 12.289570 0.106175 H 5.084948 15.196597 9.409318 0.073230 H 7.787472 12.147695 5.100948 0.108011 H 9.714433 13.367894 4.413678 0.108322 H 8.055017 15.028899 7.316100 0.072521 H 1.560679 15.204582 5.908305 0.100599 H 2.723226 13.831059 7.648650 0.104546 H 5.123169 14.632813 4.903265 0.074131 C 14.245181 14.019519 7.377068 -0.070647 C 13.544468 15.129518 7.088858 -0.081098 C 12.337330 13.481290 6.728595 0.099586 C 14.229256 11.238933 10.333068 -0.101247 C 14.100261 10.545783 11.467433 -0.064281 C 13.374067 9.400648 9.887820 0.105782 C 0.113070 11.087207 5.396548 -0.085941 C 1.173695 10.387668 5.015963 -0.073729 C 0.299396 9.443771 6.647305 0.108084 C 10.345075 9.092404 5.961883 -0.066681 C 10.986864 9.803123 6.894870 -0.073944 C 12.316627 9.360720 5.341123 0.109485 C 1.680119 9.937281 16.614568 -0.070717 C 2.380832 8.827282 16.326358 -0.081184 C 3.587970 10.475510 15.966095 0.099529 C 1.696044 12.717867 1.095568 -0.101350 C 1.825039 13.411017 2.229933 -0.064399 C 2.551233 14.556152 0.650320 0.105731 C 15.812230 12.869593 14.634048 -0.085941 C 14.751605 13.569132 14.253463 -0.073838 C 15.625904 14.513029 15.884805 0.108081 C 5.580225 14.864396 15.199383 -0.066768 C 4.938436 14.153677 16.132370 -0.073934 C 3.608673 14.596080 14.578623 0.109423 C 6.282531 1.951681 1.860433 -0.070752 C 5.581818 0.841682 2.148643 -0.081196 C 4.374680 2.489910 2.508905 0.099518 C 6.266606 4.732267 17.379433 -0.101319 C 6.137611 5.425417 16.245068 -0.064387 C 5.411417 6.570552 17.824680 0.105743 C 8.075720 4.883993 3.840953 -0.085904 C 9.136345 5.583532 4.221538 -0.073833 C 8.262046 6.527429 2.590195 0.108076 C 2.382425 6.878796 3.275618 -0.066791 C 3.024214 6.168077 2.342630 -0.073962 C 4.353977 6.610480 3.896378 0.109405 C 9.642769 6.033919 11.097933 -0.070678 C 10.343482 7.143918 11.386143 -0.081183 C 11.550620 5.495690 11.746405 0.099545 C 9.658694 3.253333 8.141933 -0.101297 C 9.787689 2.560183 7.007568 -0.064349 C 10.513883 1.415048 8.587180 0.105748 C 7.849580 3.101607 13.078453 -0.085917 C 6.788955 2.402068 13.459038 -0.073791 C 7.663254 1.458171 11.827695 0.108083 C 13.542875 1.106804 12.513118 -0.066766 C 12.901086 1.817523 11.580130 -0.073955 C 11.571323 1.375120 13.133878 0.109421 C 1.680119 1.951681 11.097933 -0.070687 C 2.380832 0.841682 11.386143 -0.081166 C 3.587970 2.489910 11.746405 0.099561 C 1.696044 4.732267 8.141933 -0.101327 C 1.825039 5.425417 7.007568 -0.064358 C 2.551233 6.570552 8.587180 0.105725 C 15.812230 4.883993 13.078453 -0.085915 C 14.751605 5.583532 13.459038 -0.073800 C 15.625904 6.527429 11.827695 0.108067 C 5.580225 6.878796 12.513118 -0.066763 C 4.938436 6.168077 11.580130 -0.073960 C 3.608673 6.610480 13.133878 0.109422 C 14.245181 6.033919 1.860433 -0.070662 C 13.544468 7.143918 2.148643 -0.081184 C 12.337330 5.495690 2.508905 0.099553 C 14.229256 3.253333 17.379433 -0.101284 C 14.100261 2.560183 16.245068 -0.064344 C 13.374067 1.415048 17.824680 0.105764 C 0.113070 3.101607 3.840953 -0.085973 C 1.173695 2.402068 4.221538 -0.073801 C 0.299396 1.458171 2.590195 0.108050 C 10.345075 1.106804 3.275618 -0.066736 C 10.986864 1.817523 2.342630 -0.073939 C 12.316627 1.375120 3.896378 0.109433 C 9.642769 14.019519 16.614568 -0.070682 C 10.343482 15.129518 16.326358 -0.081161 C 11.550620 13.481290 15.966095 0.099549 C 9.658694 11.238933 1.095568 -0.101277 C 9.787689 10.545783 2.229933 -0.064355 C 10.513883 9.400648 0.650320 0.105765 C 7.849580 11.087207 14.634048 -0.085949 C 6.788955 10.387668 14.253463 -0.073794 C 7.663254 9.443771 15.884805 0.108079 C 13.542875 9.092404 15.199383 -0.066750 C 12.901086 9.803123 16.132370 -0.073939 C 11.571323 9.360720 14.578623 0.109429 C 6.282531 9.937281 7.377068 -0.070755 C 5.581818 8.827282 7.088858 -0.081182 C 4.374680 10.475510 6.728595 0.099515 C 6.266606 12.717867 10.333068 -0.101314 C 6.137611 13.411017 11.467433 -0.064377 C 5.411417 14.556152 9.887820 0.105748 C 8.075720 12.869593 5.396548 -0.085909 C 9.136345 13.569132 5.015963 -0.073828 C 8.262046 14.513029 6.647305 0.108083 C 2.382425 14.864396 5.961883 -0.066798 C 3.024214 14.153677 6.894870 -0.074001 C 4.353977 14.596080 5.341123 0.109410 N 13.452101 12.931242 7.154998 -0.274830 N 12.319812 14.807219 6.661161 -0.267863 N 13.787806 10.506973 9.279993 -0.270981 N 13.538416 9.337562 11.186243 -0.278605 N 15.431616 10.491960 6.448884 -0.283871 N 1.315111 9.320473 5.831449 -0.269710 N 11.189116 8.788472 4.955919 -0.279377 N 12.270444 9.992062 6.510775 -0.285626 N 2.473199 11.025558 16.392498 -0.274790 N 3.605488 9.149581 15.898661 -0.267876 N 2.137494 13.449827 0.042493 -0.270972 N 2.386884 14.619238 1.948743 -0.278607 N 0.493684 13.464840 15.686384 -0.283769 N 14.610189 14.636327 15.068949 -0.269789 N 4.736184 15.168328 14.193419 -0.279419 N 3.654856 13.964738 15.748275 -0.285564 N 5.489451 3.039958 2.082502 -0.274808 N 4.357162 1.163981 2.576339 -0.267858 N 5.825156 5.464227 18.432508 -0.270940 N 5.575766 6.633638 16.526257 -0.278638 N 7.468966 5.479240 2.788617 -0.283765 N 9.277761 6.650727 3.406051 -0.269801 N 3.226466 7.182728 4.281581 -0.279392 N 4.307794 5.979138 2.726725 -0.285584 N 10.435849 4.945642 11.320002 -0.274787 N 11.568138 6.821619 11.813839 -0.267892 N 10.100144 2.521373 9.195008 -0.270938 N 10.349534 1.351962 7.288757 -0.278648 N 8.456334 2.506360 12.026117 -0.283800 N 6.647539 1.334873 12.643551 -0.269777 N 12.698834 0.802872 13.519081 -0.279409 N 11.617506 2.006462 11.964225 -0.285583 N 2.473199 3.039958 11.320002 -0.274785 N 3.605488 1.163981 11.813839 -0.267884 N 2.137494 5.464227 9.195008 -0.270973 N 2.386884 6.633638 7.288757 -0.278615 N 0.493684 5.479240 12.026117 -0.283773 N 14.610189 6.650727 12.643551 -0.269786 N 4.736184 7.182728 13.519081 -0.279391 N 3.654856 5.979138 11.964225 -0.285588 N 13.452101 4.945642 2.082502 -0.274791 N 12.319812 6.821619 2.576339 -0.267896 N 13.787806 2.521373 18.432508 -0.270939 N 13.538416 1.351962 16.526257 -0.278642 N 15.431616 2.506360 2.788617 -0.283835 N 1.315111 1.334873 3.406051 -0.269744 N 11.189116 0.802872 4.281581 -0.279431 N 12.270444 2.006462 2.726725 -0.285576 N 10.435849 12.931242 16.392498 -0.274794 N 11.568138 14.807219 15.898661 -0.267886 N 10.100144 10.506973 0.042493 -0.270943 N 10.349534 9.337562 1.948743 -0.278640 N 8.456334 10.491960 15.686384 -0.283810 N 6.647539 9.320473 15.068949 -0.269757 N 12.698834 8.788472 14.193419 -0.279417 N 11.617506 9.992062 15.748275 -0.285576 N 5.489451 11.025558 7.154998 -0.274798 N 4.357162 9.149581 6.661161 -0.267858 N 5.825156 13.449827 9.279993 -0.270934 N 5.575766 14.619238 11.186243 -0.278651 N 7.468966 13.464840 6.448884 -0.283764 N 9.277761 14.636327 5.831449 -0.269796 N 3.226466 15.168328 4.955919 -0.279367 N 4.307794 13.964738 6.510775 -0.285597 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Co 13.753248 10.987706 7.372079 0.630707 131.776558 0.26445391E+04 0.90077238E+05 18.726724 15.029991 1.149114 2.180449 0.995612 50.953668 135.494910 0.561361 0.320331 -1.231746 0.002273 0.006258 -0.000774 0.006703 0.009429 0.003867 0.004143 -0.002028 -0.012861 -0.007349 -0.006090 0.013439 22.078890 21.659143 -1.501544 -0.243978 21.486685 -0.605625 23.090841 2.772150 2 Co 10.807546 15.892302 6.005484 0.625764 132.357659 0.26664066E+04 0.91037650E+05 18.799637 15.111116 1.129327 2.173898 0.995619 51.089372 136.155603 0.558616 0.321143 -1.230582 0.000052 0.008189 -0.006719 0.010592 0.001107 0.009541 -0.001580 -0.009361 -0.038570 -0.017695 0.006443 0.011253 22.103051 20.003642 -0.434747 -1.537494 25.309746 -1.808257 20.995765 2.776198 3 Co 2.172052 12.969094 16.609579 0.630396 131.798453 0.26450955E+04 0.90101816E+05 18.729451 15.032145 1.148854 2.180320 0.995614 50.957555 135.513835 0.561283 0.320355 -1.231710 -0.002269 -0.006266 -0.000750 0.006707 0.009434 -0.003859 -0.004166 -0.002035 -0.012901 -0.007344 -0.006110 0.013455 22.082157 21.661873 -1.501808 0.243904 21.489915 0.605853 23.094684 2.771871 4 Co 5.117754 8.064498 15.242984 0.625597 132.372065 0.26667580E+04 0.91053120E+05 18.801300 15.112368 1.129191 2.173826 0.995620 51.092059 136.167656 0.558576 0.321154 -1.230566 -0.000071 -0.008189 -0.006705 0.010584 0.001123 -0.009540 0.001591 -0.009385 -0.038559 -0.017697 0.006430 0.011266 22.105101 20.005458 -0.435029 1.537583 25.312230 1.808433 20.997616 2.775918 5 Co 5.790598 4.983494 1.865421 0.630400 131.797988 0.26450857E+04 0.90101396E+05 18.729406 15.032119 1.148855 2.180321 0.995614 50.957464 135.513515 0.561284 0.320355 -1.231710 0.002254 -0.006275 0.000761 0.006711 -0.009429 -0.003853 0.004164 -0.002003 -0.012849 -0.007345 -0.006094 0.013440 22.082092 21.661831 1.501785 0.243809 21.490061 -0.605815 23.094384 2.771882 6 Co 2.844896 0.078898 3.232017 0.625475 132.381201 0.26669881E+04 0.91063416E+05 18.802535 15.113337 1.129109 2.173778 0.995621 51.093520 136.175690 0.558537 0.321167 -1.230546 0.000074 -0.008181 0.006707 0.010579 -0.001129 -0.009534 -0.001585 -0.009404 -0.038571 -0.017696 0.006418 0.011278 22.106579 20.006772 0.435045 1.537698 25.313960 -1.808634 20.999005 2.775814 7 Co 10.134702 3.002106 11.102921 0.630411 131.796450 0.26450572E+04 0.90100102E+05 18.729188 15.031986 1.148902 2.180337 0.995614 50.957341 135.512550 0.561290 0.320353 -1.231713 -0.002263 0.006262 0.000768 0.006702 -0.009427 0.003859 -0.004151 -0.002028 -0.012868 -0.007343 -0.006094 0.013437 22.081774 21.661805 1.501732 -0.243857 21.489583 0.605746 23.093934 2.771895 8 Co 13.080404 7.906702 12.469517 0.625689 132.364316 0.26665719E+04 0.91044942E+05 18.800419 15.111719 1.129260 2.173863 0.995620 51.090609 136.161280 0.558596 0.321148 -1.230574 -0.000078 0.008176 0.006727 0.010588 -0.001120 0.009527 0.001567 -0.009372 -0.038573 -0.017686 0.006425 0.011260 22.103987 20.004651 0.434848 -1.537463 25.310718 1.808614 20.996593 2.776060 9 Co 2.172052 4.983494 11.102921 0.630413 131.798480 0.26450949E+04 0.90101758E+05 18.729405 15.032105 1.148886 2.180329 0.995614 50.957655 135.513907 0.561286 0.320354 -1.231712 -0.002261 -0.006261 0.000754 0.006700 0.009432 0.003853 0.004164 -0.002029 -0.012876 -0.007346 -0.006101 0.013446 22.082098 21.661903 -1.501742 -0.243856 21.489794 -0.605825 23.094598 2.771862 10 Co 5.117754 0.078898 12.469517 0.625733 132.362144 0.26665053E+04 0.91041993E+05 18.800138 15.111452 1.129308 2.173883 0.995619 51.090159 136.159064 0.558606 0.321145 -1.230578 -0.000068 -0.008191 0.006711 0.010589 0.001121 0.009539 -0.001583 -0.009380 -0.038567 -0.017696 0.006432 0.011264 22.103720 20.004206 -0.434952 -1.537505 25.310581 -1.808311 20.996373 2.776005 11 Co 13.753248 3.002106 1.865421 0.630467 131.793036 0.26449641E+04 0.90095990E+05 18.728760 15.031623 1.148924 2.180352 0.995614 50.956673 135.509347 0.561303 0.320349 -1.231719 0.002277 0.006257 0.000775 0.006703 0.009429 -0.003867 -0.004140 -0.002035 -0.012859 -0.007350 -0.006087 0.013437 22.081298 21.661454 -1.501799 0.244043 21.489032 0.605696 23.093407 2.771700 12 Co 10.807546 7.906702 3.232017 0.625690 132.364873 0.26665841E+04 0.91045444E+05 18.800438 15.111726 1.129295 2.173871 0.995620 51.090795 136.161744 0.558598 0.321147 -1.230575 0.000061 0.008167 0.006703 0.010565 0.001114 -0.009528 0.001584 -0.009394 -0.038518 -0.017677 0.006415 0.011262 22.104016 20.004715 -0.434925 1.537430 25.310903 1.808300 20.996431 2.776034 13 Co 10.134702 10.987706 16.609579 0.630427 131.796510 0.26450520E+04 0.90099893E+05 18.729205 15.031976 1.148889 2.180333 0.995614 50.957282 135.512436 0.561289 0.320353 -1.231713 -0.002267 0.006261 -0.000769 0.006703 -0.009427 -0.003860 0.004151 -0.002033 -0.012879 -0.007342 -0.006098 0.013440 22.081815 21.661866 1.501798 0.243962 21.489632 -0.605758 23.093946 2.771884 14 Co 13.080404 15.892302 15.242984 0.625710 132.363329 0.26665380E+04 0.91043430E+05 18.800275 15.111570 1.129278 2.173872 0.995619 51.090397 136.160129 0.558602 0.321146 -1.230577 -0.000066 0.008182 -0.006713 0.010583 -0.001117 -0.009535 -0.001586 -0.009380 -0.038564 -0.017692 0.006429 0.011263 22.103863 20.004393 0.434881 1.537450 25.310739 -1.808462 20.996459 2.776130 15 Co 5.790598 12.969094 7.372079 0.630388 131.799601 0.26451263E+04 0.90103155E+05 18.729567 15.032243 1.148852 2.180316 0.995614 50.957819 135.514889 0.561281 0.320356 -1.231709 0.002247 -0.006272 -0.000764 0.006706 -0.009424 0.003846 -0.004164 -0.002020 -0.012844 -0.007342 -0.006091 0.013432 22.082283 21.662049 1.501713 -0.243751 21.490252 0.605796 23.094548 2.771856 16 Co 2.844896 8.064498 6.005484 0.625462 132.382192 0.26670199E+04 0.91064721E+05 18.802558 15.113379 1.129106 2.173775 0.995621 51.093927 136.176693 0.558540 0.321165 -1.230549 0.000082 -0.008200 -0.006711 0.010596 -0.001133 0.009550 0.001584 -0.009387 -0.038622 -0.017719 0.006440 0.011279 22.106573 20.006732 0.435167 -1.537741 25.313856 1.808648 20.999132 2.775742 17 H 15.065334 13.878973 7.731788 0.106774 1.075783 0.72888908E+01 0.69090883E+02 1.661915 1.527196 -0.763935 2.514060 0.999867 3.212208 8.502406 0.538502 1.199939 -0.728978 0.037131 -0.013073 0.017576 0.043110 0.001016 0.016600 -0.003459 -0.000462 -0.067055 -0.029527 0.011697 0.017830 1.719448 2.294206 -0.130376 0.309933 1.412680 -0.057059 1.451459 0.000649 18 H 13.791310 15.923286 7.205250 0.108521 0.969309 0.64631200E+01 0.59432478E+02 1.547235 1.439179 -0.808276 2.506044 0.999864 3.079666 8.021426 0.554250 1.201762 -0.728908 0.010639 0.037006 0.007535 0.039235 0.003534 0.014212 0.003054 -0.002629 -0.063005 -0.026701 0.008703 0.017998 1.584309 1.379652 0.214800 0.036383 2.100766 0.096216 1.272508 0.000476 19 H 11.646172 13.027708 6.571558 0.072801 1.004362 0.69232051E+01 0.65657700E+02 1.650309 1.535819 -0.998851 2.394868 0.998552 3.546009 9.807501 0.505503 1.277626 -0.708102 -0.036652 -0.023142 -0.003614 0.043497 0.006506 0.004400 -0.002509 0.003547 -0.041900 -0.015484 0.001609 0.013875 1.687198 2.068870 0.377769 0.234061 1.703212 0.104573 1.289512 -0.000030 20 H 14.555724 11.948055 10.181573 0.114309 0.847561 0.54801343E+01 0.48546941E+02 1.430805 1.338676 -0.850412 2.493628 0.999878 3.008690 7.790742 0.563825 1.226285 -0.722400 0.015095 0.030484 -0.010615 0.035634 0.015011 0.002362 -0.000040 -0.019501 0.027540 -0.022628 0.009040 0.013588 1.461138 1.243261 0.283899 -0.045216 1.833263 -0.152749 1.306890 0.000436 21 H 14.284994 10.699107 12.289570 0.106209 0.938313 0.60793460E+01 0.55777574E+02 1.587151 1.447002 -0.822768 2.495322 0.999861 3.257119 8.843106 0.516881 1.291555 -0.706613 0.006138 0.002260 0.040202 0.040731 0.012820 0.006774 0.001248 -0.025347 0.039055 -0.025411 0.008803 0.016608 1.660822 1.272999 0.098613 0.195423 1.387843 0.239190 2.321624 0.000486 22 H 13.047598 8.760203 9.409318 0.073272 1.190472 0.85978925E+01 0.85056042E+02 1.783136 1.664632 -0.914684 2.433044 0.998944 3.452279 9.378863 0.512292 1.208581 -0.726631 -0.016011 -0.033836 -0.028199 0.046866 0.012068 0.004436 0.006169 -0.026773 0.025511 -0.022401 0.003426 0.018975 1.808329 1.561996 0.343039 0.248761 1.989227 0.351689 1.873765 0.000109 23 H 15.750122 11.809105 5.100948 0.108031 0.980367 0.66021918E+01 0.61578339E+02 1.613677 1.496352 -0.855694 2.485100 0.999782 3.205785 8.656189 0.516363 1.271777 -0.712324 -0.013792 0.033200 -0.010729 0.037518 -0.010157 -0.011667 -0.014745 -0.005357 -0.006375 -0.024621 0.008758 0.015863 1.659041 1.489307 -0.298285 0.047354 2.055993 -0.318383 1.431823 0.000407 24 H 1.751783 10.588906 4.413678 0.108354 1.000528 0.67348872E+01 0.63001945E+02 1.623573 1.500462 -0.811477 2.501676 0.999856 3.203621 8.606201 0.522314 1.253577 -0.716340 0.027153 0.010447 -0.025435 0.038644 -0.009456 -0.012912 -0.014956 -0.001886 -0.008167 -0.025298 0.010145 0.015153 1.675919 1.770227 0.134148 -0.471981 1.423128 -0.209707 1.834402 0.000476 25 H 0.092367 8.927901 7.316100 0.072538 1.160721 0.82736603E+01 0.81450946E+02 1.779285 1.651174 -0.974812 2.404547 0.998229 3.528426 9.711654 0.503487 1.235717 -0.719191 -0.016601 -0.023938 0.038710 0.048447 -0.003326 -0.012915 -0.015625 -0.002627 0.014601 -0.021316 0.000621 0.020695 1.818291 1.542644 0.068537 -0.243686 1.842086 -0.547587 2.070142 0.000108 26 H 9.523329 8.752218 5.908305 0.100669 1.149991 0.79892000E+01 0.78278818E+02 1.798001 1.644201 -1.004291 2.401671 0.998312 3.501764 9.742213 0.492638 1.268930 -0.711580 -0.034318 -0.020362 -0.007791 0.040658 0.012523 -0.006343 0.012380 0.021359 0.012468 -0.025134 0.010679 0.014454 1.863102 2.510213 0.402191 0.051519 1.600714 0.084541 1.478377 0.000604 27 H 10.685876 10.125741 7.648650 0.104621 1.075547 0.74036071E+01 0.70422804E+02 1.660073 1.541049 -0.802773 2.499923 0.999822 3.199437 8.471559 0.535322 1.202876 -0.728843 -0.013262 0.016967 0.035826 0.041801 0.007059 -0.009617 0.016540 0.025173 0.013988 -0.027537 0.009089 0.018448 1.702739 1.512701 -0.111780 -0.255895 1.474357 0.313556 2.121160 0.000394 28 H 13.085819 9.323987 4.903265 0.074188 1.191805 0.86215902E+01 0.86113198E+02 1.839071 1.705878 -0.972208 2.402997 0.998151 3.646216 10.247399 0.484489 1.265726 -0.711915 0.043629 -0.003109 -0.021116 0.048570 0.003992 -0.009460 0.011393 0.028520 0.005209 -0.022640 0.003810 0.018830 1.876685 2.425973 -0.025890 -0.428590 1.448457 0.135192 1.755626 0.000105 29 H 0.859966 10.077827 16.969288 0.106717 1.075890 0.72898155E+01 0.69102006E+02 1.662043 1.527307 -0.763911 2.514050 0.999867 3.212446 8.503248 0.538474 1.199962 -0.728973 -0.037120 0.013081 0.017582 0.043106 0.001013 -0.016598 0.003459 -0.000468 -0.067061 -0.029528 0.011701 0.017828 1.719584 2.294400 -0.130392 -0.309964 1.412788 0.057067 1.451563 0.000646 30 H 2.133990 8.033514 16.442750 0.108483 0.969408 0.64639856E+01 0.59442459E+02 1.547340 1.439275 -0.808263 2.506027 0.999864 3.079900 8.022186 0.554232 1.201762 -0.728907 -0.010633 -0.037002 0.007540 0.039231 0.003532 -0.014216 -0.003054 -0.002629 -0.063011 -0.026706 0.008707 0.017999 1.584418 1.379746 0.214812 -0.036387 2.100916 -0.096221 1.272591 0.000472 31 H 4.279128 10.929092 15.809058 0.072776 1.004360 0.69231927E+01 0.65657550E+02 1.650310 1.535822 -0.998802 2.394887 0.998552 3.546024 9.807539 0.505500 1.277634 -0.708101 0.036649 0.023145 -0.003612 0.043496 0.006506 -0.004404 0.002509 0.003547 -0.041904 -0.015487 0.001611 0.013876 1.687200 2.068867 0.377765 -0.234060 1.703216 -0.104573 1.289516 -0.000032 32 H 1.369576 12.008745 0.944073 0.114241 0.847640 0.54808403E+01 0.48555175E+02 1.430952 1.338811 -0.850389 2.493619 0.999878 3.008951 7.791795 0.563761 1.226373 -0.722381 -0.015088 -0.030483 -0.010619 0.035632 0.015012 -0.002362 0.000042 -0.019510 0.027557 -0.022634 0.009046 0.013587 1.461292 1.243380 0.283933 0.045220 1.833462 0.152772 1.307033 0.000434 33 H 1.640306 13.257693 3.052070 0.106157 0.938410 0.60801760E+01 0.55787384E+02 1.587293 1.447127 -0.822710 2.495325 0.999861 3.257423 8.844256 0.516842 1.291601 -0.706603 -0.006130 -0.002256 0.040199 0.040726 0.012823 -0.006774 -0.001246 -0.025358 0.039063 -0.025418 0.008809 0.016609 1.660974 1.273105 0.098627 -0.195442 1.387969 -0.239214 2.321849 0.000485 34 H 2.877702 15.196597 0.171818 0.073203 1.190593 0.85989798E+01 0.85069715E+02 1.783286 1.664761 -0.914758 2.432996 0.998943 3.452500 9.379706 0.512260 1.208615 -0.726624 0.016014 0.033832 -0.028197 0.046864 0.012071 -0.004438 -0.006165 -0.026771 0.025519 -0.022404 0.003431 0.018973 1.808485 1.562117 0.343085 -0.248793 1.989406 -0.351733 1.873931 0.000103 35 H 0.175178 12.147695 14.338448 0.108007 0.980402 0.66024791E+01 0.61581728E+02 1.613723 1.496392 -0.855708 2.485091 0.999782 3.205848 8.656427 0.516353 1.271788 -0.712322 0.013802 -0.033196 -0.010722 0.037516 -0.010157 0.011664 0.014743 -0.005354 -0.006377 -0.024617 0.008757 0.015860 1.659090 1.489352 -0.298306 -0.047356 2.056059 0.318393 1.431857 0.000408 36 H 14.173517 13.367894 13.651178 0.108316 1.000716 0.67365104E+01 0.63021084E+02 1.623783 1.500648 -0.811430 2.501659 0.999856 3.204026 8.607630 0.522278 1.253585 -0.716337 -0.027146 -0.010446 -0.025431 0.038636 -0.009460 0.012914 0.014961 -0.001889 -0.008174 -0.025305 0.010148 0.015158 1.676140 1.770465 0.134168 0.472064 1.423306 0.209745 1.834648 0.000478 37 H 15.832933 15.028899 16.553600 0.072533 1.160644 0.82729625E+01 0.81442455E+02 1.779226 1.651120 -0.974760 2.404585 0.998230 3.528278 9.711187 0.503487 1.235742 -0.719187 0.016614 0.023934 0.038715 0.048453 -0.003323 0.012915 0.015626 -0.002626 0.014606 -0.021314 0.000618 0.020696 1.818229 1.542595 0.068538 0.243678 1.842021 0.547561 2.070072 0.000105 38 H 6.401971 15.204582 15.145805 0.100622 1.150128 0.79903824E+01 0.78293034E+02 1.798112 1.644298 -1.004369 2.401603 0.998310 3.502028 9.743003 0.492636 1.268892 -0.711588 0.034312 0.020363 -0.007788 0.040653 0.012524 0.006346 -0.012384 0.021362 0.012474 -0.025139 0.010684 0.014456 1.863218 2.510380 0.402223 -0.051522 1.600809 -0.084549 1.478465 0.000605 39 H 5.239424 13.831059 16.886150 0.104588 1.075581 0.74038747E+01 0.70425969E+02 1.660112 1.541081 -0.802793 2.499911 0.999822 3.199483 8.471711 0.535315 1.202882 -0.728842 0.013252 -0.016966 0.035829 0.041799 0.007060 0.009615 -0.016539 0.025168 0.013989 -0.027535 0.009090 0.018444 1.702781 1.512730 -0.111784 0.255903 1.474389 -0.313572 2.121225 0.000388 40 H 2.839481 14.632813 14.140765 0.074143 1.191877 0.86222560E+01 0.86121605E+02 1.839155 1.705952 -0.972254 2.402961 0.998151 3.646386 10.248018 0.484474 1.265739 -0.711912 -0.043629 0.003104 -0.021110 0.048567 0.003995 0.009459 -0.011394 0.028523 0.005206 -0.022643 0.003813 0.018830 1.876773 2.426094 -0.025891 0.428613 1.448517 -0.135203 1.755707 0.000105 41 H 7.102684 2.092227 1.505713 0.106698 1.075967 0.72904745E+01 0.69109841E+02 1.662121 1.527375 -0.763903 2.514040 0.999867 3.212600 8.503764 0.538462 1.199960 -0.728973 0.037119 0.013079 -0.017578 0.043103 -0.001014 -0.016599 -0.003461 -0.000470 -0.067070 -0.029531 0.011703 0.017828 1.719667 2.294521 0.130400 -0.309984 1.412852 -0.057071 1.451626 0.000647 42 H 5.828660 0.047914 2.032250 0.108458 0.969450 0.64643301E+01 0.59446424E+02 1.547386 1.439315 -0.808269 2.506017 0.999864 3.079983 8.022458 0.554223 1.201765 -0.728907 0.010631 -0.037001 -0.007537 0.039229 -0.003531 -0.014215 0.003053 -0.002628 -0.063012 -0.026706 0.008708 0.017998 1.584466 1.379785 -0.214819 -0.036389 2.100987 0.096225 1.272625 0.000473 43 H 3.683522 2.943492 2.665943 0.072768 1.004338 0.69230208E+01 0.65655614E+02 1.650302 1.535815 -0.998773 2.394903 0.998553 3.545999 9.807497 0.505495 1.277654 -0.708097 -0.036651 0.023143 0.003615 0.043497 -0.006505 -0.004405 -0.002509 0.003548 -0.041909 -0.015489 0.001612 0.013877 1.687191 2.068855 -0.377761 -0.234058 1.703207 0.104572 1.289511 -0.000034 44 H 6.593074 4.023145 17.530928 0.114257 0.847599 0.54805129E+01 0.48551617E+02 1.430918 1.338780 -0.850419 2.493620 0.999878 3.008851 7.791519 0.563761 1.226389 -0.722377 0.015089 -0.030485 0.010620 0.035634 -0.015011 -0.002361 -0.000042 -0.019506 0.027551 -0.022631 0.009044 0.013586 1.461256 1.243352 -0.283925 0.045220 1.833416 -0.152768 1.307001 0.000435 45 H 6.322344 5.272093 15.422930 0.106164 0.938401 0.60800984E+01 0.55786456E+02 1.587278 1.447114 -0.822714 2.495326 0.999861 3.257388 8.844124 0.516846 1.291595 -0.706604 0.006134 -0.002259 -0.040199 0.040727 -0.012824 -0.006775 0.001247 -0.025358 0.039061 -0.025419 0.008809 0.016610 1.660959 1.273094 -0.098626 -0.195441 1.387956 0.239213 2.321827 0.000487 46 H 5.084948 7.210997 18.303183 0.073221 1.190563 0.85987093E+01 0.85066345E+02 1.783252 1.664731 -0.914758 2.433001 0.998943 3.452443 9.379504 0.512266 1.208610 -0.726625 -0.016015 0.033830 0.028203 0.046866 -0.012070 -0.004437 0.006167 -0.026771 0.025517 -0.022403 0.003430 0.018974 1.808449 1.562089 -0.343074 -0.248787 1.989364 0.351724 1.873895 0.000103 47 H 7.787472 4.162095 4.136553 0.108004 0.980364 0.66021521E+01 0.61577965E+02 1.613693 1.496364 -0.855717 2.485095 0.999782 3.205764 8.656173 0.516352 1.271804 -0.712319 -0.013803 -0.033198 0.010725 0.037519 0.010156 0.011664 -0.014742 -0.005355 -0.006378 -0.024616 0.008756 0.015860 1.659059 1.489323 0.298300 -0.047357 2.056022 -0.318388 1.431831 0.000408 48 H 9.714433 5.382294 4.823823 0.108315 1.000706 0.67364147E+01 0.63019934E+02 1.623770 1.500635 -0.811436 2.501658 0.999856 3.204001 8.607531 0.522281 1.253582 -0.716338 0.027145 -0.010449 0.025432 0.038637 0.009460 0.012913 -0.014962 -0.001889 -0.008172 -0.025305 0.010147 0.015158 1.676126 1.770450 -0.134169 0.472061 1.423294 -0.209745 1.834635 0.000476 49 H 8.055017 7.043299 1.921400 0.072525 1.160688 0.82733620E+01 0.81447401E+02 1.779271 1.651160 -0.974784 2.404567 0.998229 3.528367 9.711504 0.503481 1.235741 -0.719187 -0.016614 0.023934 -0.038712 0.048451 0.003324 0.012916 -0.015626 -0.002625 0.014604 -0.021315 0.000619 0.020696 1.818276 1.542633 -0.068538 0.243686 1.842068 -0.547580 2.070126 0.000104 50 H 1.560679 7.218982 3.329195 0.100601 1.150183 0.79908515E+01 0.78298811E+02 1.798171 1.644348 -1.004394 2.401583 0.998310 3.502139 9.743398 0.492627 1.268895 -0.711587 -0.034310 0.020360 0.007792 0.040650 -0.012524 0.006346 0.012386 0.021361 0.012473 -0.025140 0.010686 0.014454 1.863281 2.510474 -0.402242 -0.051524 1.600859 0.084554 1.478510 0.000601 51 H 2.723226 5.845459 1.588850 0.104555 1.075653 0.74045077E+01 0.70433608E+02 1.660199 1.541157 -0.802781 2.499905 0.999822 3.199625 8.472229 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0.59441388E+02 1.547324 1.439260 -0.808264 2.506027 0.999864 3.079876 8.022092 0.554237 1.201754 -0.728909 -0.010640 0.037001 -0.007534 0.039231 -0.003533 0.014215 -0.003054 -0.002626 -0.063014 -0.026706 0.008706 0.018000 1.584401 1.379733 -0.214812 0.036387 2.100891 -0.096221 1.272578 0.000480 55 H 12.241778 5.042108 11.903443 0.072781 1.004339 0.69230202E+01 0.65655559E+02 1.650295 1.535808 -0.998796 2.394894 0.998553 3.545981 9.807420 0.505499 1.277644 -0.708099 0.036650 -0.023146 0.003614 0.043497 -0.006506 0.004402 0.002510 0.003546 -0.041905 -0.015486 0.001610 0.013876 1.687184 2.068847 -0.377762 0.234057 1.703200 -0.104572 1.289505 -0.000030 56 H 9.332226 3.962455 8.293428 0.114266 0.847578 0.54803043E+01 0.48549068E+02 1.430864 1.338730 -0.850415 2.493625 0.999878 3.008764 7.791112 0.563790 1.226344 -0.722387 -0.015095 0.030483 0.010618 0.035634 -0.015011 0.002362 0.000042 -0.019502 0.027546 -0.022629 0.009043 0.013587 1.461200 1.243309 -0.283914 -0.045218 1.833344 0.152758 1.306947 0.000438 57 H 9.602956 2.713507 6.185430 0.106187 0.938328 0.60794882E+01 0.55779242E+02 1.587174 1.447025 -0.822739 2.495329 0.999861 3.257177 8.843312 0.516873 1.291566 -0.706611 -0.006140 0.002261 -0.040201 0.040730 -0.012823 0.006775 -0.001247 -0.025351 0.039058 -0.025415 0.008806 0.016609 1.660847 1.273019 -0.098615 0.195424 1.387867 -0.239192 2.321654 0.000485 58 H 10.840352 0.774603 9.065683 0.073214 1.190601 0.85990543E+01 0.85070655E+02 1.783293 1.664767 -0.914758 2.432996 0.998943 3.452502 9.379729 0.512259 1.208614 -0.726624 0.016010 -0.033830 0.028205 0.046865 -0.012069 0.004437 -0.006167 -0.026770 0.025520 -0.022402 0.003429 0.018973 1.808492 1.562122 -0.343085 0.248796 1.989411 -0.351735 1.873942 0.000109 59 H 8.137828 3.823505 13.374053 0.108004 0.980384 0.66023244E+01 0.61579995E+02 1.613715 1.496383 -0.855705 2.485096 0.999782 3.205812 8.656342 0.516349 1.271803 -0.712319 0.013798 0.033198 0.010727 0.037517 0.010156 -0.011667 0.014742 -0.005356 -0.006377 -0.024618 0.008758 0.015860 1.659082 1.489341 0.298303 0.047357 2.056054 0.318397 1.431852 0.000411 60 H 6.210867 2.603306 14.061323 0.108342 1.000601 0.67355318E+01 0.63009579E+02 1.623658 1.500538 -0.811461 2.501668 0.999856 3.203789 8.606805 0.522298 1.253584 -0.716338 -0.027148 0.010448 0.025437 0.038642 0.009458 -0.012913 0.014959 -0.001888 -0.008165 -0.025302 0.010146 0.015156 1.676007 1.770321 -0.134156 -0.472012 1.423201 0.209723 1.834500 0.000478 61 H 7.870283 0.942301 11.158900 0.072516 1.160705 0.82735183E+01 0.81449396E+02 1.779296 1.651181 -0.974802 2.404557 0.998229 3.528405 9.711664 0.503475 1.235750 -0.719185 0.016610 -0.023935 -0.038713 0.048451 0.003325 -0.012916 0.015626 -0.002625 0.014607 -0.021316 0.000620 0.020696 1.818303 1.542653 -0.068539 -0.243691 1.842096 0.547594 2.070158 0.000110 62 H 14.364621 0.766618 12.566695 0.100624 1.150127 0.79903963E+01 0.78293521E+02 1.798143 1.644324 -1.004398 2.401599 0.998310 3.502050 9.743215 0.492619 1.268931 -0.711579 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1.527289 -0.763916 2.514051 0.999867 3.212405 8.503101 0.538479 1.199956 -0.728974 -0.037121 0.013080 -0.017581 0.043106 0.001013 0.016598 -0.003460 -0.000467 -0.067058 -0.029527 0.011699 0.017828 1.719563 2.294373 -0.130391 0.309961 1.412770 -0.057067 1.451546 0.000649 66 H 2.133990 0.047914 11.269750 0.108492 0.969409 0.64639884E+01 0.59442514E+02 1.547342 1.439276 -0.808267 2.506027 0.999864 3.079892 8.022177 0.554231 1.201763 -0.728907 -0.010634 -0.037002 -0.007539 0.039231 0.003532 0.014215 0.003054 -0.002628 -0.063009 -0.026705 0.008706 0.017998 1.584420 1.379747 0.214814 0.036387 2.100921 0.096222 1.272592 0.000475 67 H 4.279128 2.943492 11.903443 0.072788 1.004355 0.69231423E+01 0.65656932E+02 1.650301 1.535813 -0.998806 2.394886 0.998552 3.546001 9.807455 0.505504 1.277628 -0.708102 0.036649 0.023145 0.003613 0.043496 0.006506 0.004403 -0.002509 0.003546 -0.041901 -0.015485 0.001610 0.013875 1.687191 2.068856 0.377766 0.234059 1.703207 0.104573 1.289509 -0.000030 68 H 1.369576 4.023145 8.293428 0.114255 0.847618 0.54806636E+01 0.48553252E+02 1.430933 1.338793 -0.850396 2.493623 0.999878 3.008893 7.791634 0.563762 1.226379 -0.722379 -0.015089 -0.030485 0.010617 0.035633 0.015011 0.002361 -0.000041 -0.019509 0.027555 -0.022633 0.009045 0.013587 1.461271 1.243365 0.283930 -0.045219 1.833437 -0.152767 1.307013 0.000436 69 H 1.640306 5.272093 6.185430 0.106178 0.938345 0.60796446E+01 0.55781221E+02 1.587216 1.447061 -0.822744 2.495325 0.999861 3.257257 8.843668 0.516856 1.291595 -0.706604 -0.006131 -0.002261 -0.040202 0.040730 0.012822 0.006774 0.001247 -0.025356 0.039062 -0.025417 0.008807 0.016610 1.660892 1.273049 0.098619 0.195431 1.387903 0.239200 2.321725 0.000485 70 H 2.877702 7.210997 9.065683 0.073212 1.190612 0.85991716E+01 0.85072087E+02 1.783300 1.664775 -0.914790 2.432979 0.998942 3.452539 9.379838 0.512259 1.208609 -0.726625 0.016017 0.033830 0.028199 0.046863 0.012071 0.004438 0.006165 -0.026772 0.025521 -0.022405 0.003432 0.018973 1.808499 1.562129 0.343087 0.248795 1.989421 0.351734 1.873949 0.000107 71 H 0.175178 4.162095 13.374053 0.108024 0.980357 0.66020853E+01 0.61577049E+02 1.613664 1.496339 -0.855711 2.485096 0.999782 3.205744 8.656035 0.516366 1.271775 -0.712325 0.013801 -0.033197 0.010726 0.037517 -0.010156 -0.011664 -0.014742 -0.005355 -0.006375 -0.024616 0.008756 0.015860 1.659028 1.489296 -0.298288 0.047355 2.055979 -0.318379 1.431808 0.000408 72 H 14.173517 5.382294 14.061323 0.108332 1.000650 0.67359365E+01 0.63014265E+02 1.623704 1.500577 -0.811447 2.501664 0.999856 3.203877 8.607082 0.522294 1.253573 -0.716340 -0.027147 -0.010448 0.025434 0.038639 -0.009459 -0.012913 -0.014960 -0.001888 -0.008171 -0.025303 0.010147 0.015156 1.676056 1.770374 0.134162 -0.472034 1.423238 -0.209732 1.834556 0.000478 73 H 15.832933 7.043299 11.158900 0.072533 1.160710 0.82735649E+01 0.81449822E+02 1.779282 1.651171 -0.974805 2.404553 0.998229 3.528407 9.711610 0.503485 1.235727 -0.719190 0.016614 0.023931 -0.038711 0.048449 -0.003324 -0.012915 -0.015625 -0.002625 0.014603 -0.021315 0.000620 0.020695 1.818287 1.542644 0.068538 -0.243689 1.842078 -0.547582 2.070138 0.000108 74 H 6.401971 7.218982 12.566695 0.100616 1.150126 0.79903603E+01 0.78292850E+02 1.798120 1.644304 -1.004366 2.401606 0.998311 3.502030 9.743046 0.492630 1.268905 -0.711585 0.034312 0.020362 0.007791 0.040653 0.012524 -0.006344 0.012384 0.021363 0.012473 -0.025139 0.010683 0.014455 1.863227 2.510396 0.402227 0.051523 1.600816 0.084550 1.478471 0.000605 75 H 5.239424 5.845459 10.826350 0.104578 1.075610 0.74041443E+01 0.70429227E+02 1.660147 1.541112 -0.802783 2.499909 0.999822 3.199551 8.471954 0.535307 1.202887 -0.728841 0.013254 -0.016966 -0.035828 0.041799 0.007060 -0.009615 0.016540 0.025172 0.013989 -0.027536 0.009091 0.018445 1.702817 1.512762 -0.111786 -0.255910 1.474419 0.313580 2.121271 0.000393 76 H 2.839481 6.647213 13.571735 0.074147 1.191867 0.86221624E+01 0.86120418E+02 1.839143 1.705942 -0.972240 2.402969 0.998151 3.646365 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0.69230701E+01 0.65656138E+02 1.650300 1.535812 -0.998807 2.394889 0.998552 3.545989 9.807444 0.505500 1.277640 -0.708099 -0.036651 -0.023145 0.003613 0.043498 0.006506 -0.004402 0.002509 0.003547 -0.041907 -0.015487 0.001610 0.013876 1.687189 2.068855 0.377764 -0.234058 1.703203 -0.104572 1.289508 -0.000032 80 H 14.555724 3.962455 17.530928 0.114282 0.847572 0.54802443E+01 0.48548324E+02 1.430843 1.338711 -0.850414 2.493625 0.999878 3.008742 7.790996 0.563802 1.226324 -0.722392 0.015095 0.030482 0.010620 0.035634 0.015011 -0.002361 0.000042 -0.019502 0.027544 -0.022629 0.009042 0.013587 1.461178 1.243292 0.283907 0.045218 1.833313 0.152756 1.306929 0.000435 81 H 14.284994 2.713507 15.422930 0.106177 0.938378 0.60798908E+01 0.55783923E+02 1.587235 1.447076 -0.822723 2.495326 0.999861 3.257298 8.843751 0.516862 1.291570 -0.706610 0.006137 0.002259 -0.040199 0.040728 0.012823 -0.006774 -0.001247 -0.025353 0.039060 -0.025416 0.008807 0.016609 1.660912 1.273061 0.098621 -0.195435 1.387916 -0.239206 2.321759 0.000486 82 H 13.047598 0.774603 18.303183 0.073234 1.190530 0.85984043E+01 0.85062451E+02 1.783206 1.664692 -0.914709 2.433025 0.998944 3.452378 9.379235 0.512277 1.208596 -0.726628 -0.016010 -0.033832 0.028204 0.046865 0.012068 -0.004437 -0.006168 -0.026770 0.025516 -0.022401 0.003428 0.018973 1.808403 1.562052 0.343061 -0.248777 1.989310 -0.351712 1.873846 0.000105 83 H 15.750122 3.823505 4.136553 0.107983 0.980453 0.66029322E+01 0.61587191E+02 1.613801 1.496459 -0.855682 2.485093 0.999782 3.205980 8.656953 0.516331 1.271815 -0.712316 -0.013794 0.033198 0.010724 0.037515 -0.010157 0.011670 0.014744 -0.005355 -0.006381 -0.024622 0.008761 0.015861 1.659171 1.489420 -0.298323 -0.047358 2.056168 0.318419 1.431925 0.000408 84 H 1.751783 2.603306 4.823823 0.108314 1.000629 0.67357687E+01 0.63012418E+02 1.623699 1.500574 -0.811447 2.501669 0.999856 3.203857 8.607061 0.522286 1.253599 -0.716335 0.027152 0.010447 0.025431 0.038640 -0.009458 0.012914 0.014959 -0.001889 -0.008172 -0.025303 0.010147 0.015156 1.676051 1.770370 0.134159 0.472030 1.423235 0.209729 1.834549 0.000475 85 H 0.092367 0.942301 1.921400 0.072500 1.160757 0.82739902E+01 0.81455199E+02 1.779347 1.651226 -0.974839 2.404531 0.998228 3.528516 9.712037 0.503469 1.235747 -0.719185 -0.016603 -0.023935 -0.038712 0.048447 -0.003327 0.012917 0.015626 -0.002624 0.014602 -0.021318 0.000623 0.020695 1.818355 1.542695 0.068539 0.243700 1.842151 0.547615 2.070219 0.000105 86 H 9.523329 0.766618 3.329195 0.100631 1.150042 0.79896414E+01 0.78284136E+02 1.798048 1.644242 -1.004318 2.401647 0.998311 3.501868 9.742528 0.492634 1.268924 -0.711582 -0.034319 -0.020360 0.007788 0.040657 0.012525 0.006345 -0.012384 0.021362 0.012471 -0.025139 0.010683 0.014456 1.863151 2.510285 0.402204 -0.051518 1.600754 -0.084544 1.478414 0.000603 87 H 10.685876 2.140141 1.588850 0.104587 1.075576 0.74038470E+01 0.70425747E+02 1.660121 1.541088 -0.802792 2.499914 0.999822 3.199477 8.471740 0.535307 1.202898 -0.728839 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H 9.602956 10.699107 3.052070 0.106182 0.938380 0.60799075E+01 0.55784096E+02 1.587233 1.447075 -0.822718 2.495327 0.999861 3.257302 8.843754 0.516864 1.291565 -0.706610 -0.006141 0.002259 0.040197 0.040727 -0.012824 -0.006775 0.001246 -0.025353 0.039058 -0.025417 0.008808 0.016609 1.660909 1.273061 -0.098621 -0.195435 1.387917 0.239206 2.321751 0.000485 94 H 10.840352 8.760203 0.171818 0.073235 1.190529 0.85983980E+01 0.85062448E+02 1.783212 1.664697 -0.914708 2.433027 0.998944 3.452378 9.379265 0.512273 1.208604 -0.726627 0.016011 -0.033833 -0.028202 0.046866 -0.012069 -0.004437 0.006167 -0.026771 0.025517 -0.022402 0.003429 0.018973 1.808408 1.562057 -0.343062 -0.248778 1.989318 0.351713 1.873851 0.000105 95 H 8.137828 11.809105 14.338448 0.108006 0.980413 0.66025922E+01 0.61583221E+02 1.613755 1.496419 -0.855701 2.485093 0.999782 3.205892 8.656657 0.516339 1.271813 -0.712317 0.013797 0.033197 -0.010725 0.037516 0.010157 0.011668 -0.014743 -0.005355 -0.006378 -0.024620 0.008759 0.015861 1.659123 1.489379 0.298311 -0.047357 2.056104 -0.318405 1.431886 0.000411 96 H 6.210867 10.588906 13.651178 0.108330 1.000623 0.67357155E+01 0.63011757E+02 1.623685 1.500561 -0.811450 2.501669 0.999856 3.203839 8.606984 0.522292 1.253589 -0.716337 -0.027149 0.010448 -0.025434 0.038641 0.009458 0.012914 -0.014959 -0.001888 -0.008168 -0.025303 0.010146 0.015156 1.676036 1.770353 -0.134158 0.472024 1.423223 -0.209727 1.834532 0.000477 97 H 7.870283 8.927901 16.553600 0.072527 1.160688 0.82733568E+01 0.81447296E+02 1.779266 1.651156 -0.974786 2.404565 0.998229 3.528367 9.711485 0.503484 1.235735 -0.719188 0.016608 -0.023936 0.038712 0.048450 0.003325 0.012916 -0.015626 -0.002625 0.014604 -0.021316 0.000620 0.020696 1.818271 1.542628 -0.068538 0.243684 1.842066 -0.547580 2.070120 0.000107 98 H 14.364621 8.752218 15.145805 0.100633 1.150105 0.79901914E+01 0.78290883E+02 1.798108 1.644294 -1.004381 2.401609 0.998310 3.501990 9.742957 0.492628 1.268916 -0.711583 0.034315 -0.020362 -0.007787 0.040655 -0.012524 0.006346 0.012384 0.021360 0.012473 -0.025139 0.010684 0.014455 1.863215 2.510379 -0.402223 -0.051522 1.600805 0.084549 1.478460 0.000603 99 H 13.202074 10.125741 16.886150 0.104586 1.075579 0.74038679E+01 0.70425988E+02 1.660122 1.541089 -0.802788 2.499915 0.999822 3.199484 8.471758 0.535308 1.202897 -0.728839 0.013258 0.016969 0.035826 0.041800 -0.007059 0.009615 0.016539 0.025170 0.013984 -0.027535 0.009090 0.018445 1.702791 1.512740 0.111785 0.255907 1.474397 0.313574 2.121236 0.000388 100 H 10.802131 9.323987 14.140765 0.074155 1.191843 0.86219451E+01 0.86117761E+02 1.839125 1.705925 -0.972237 2.402976 0.998151 3.646316 10.247792 0.484476 1.265744 -0.711911 -0.043631 -0.003107 -0.021109 0.048569 -0.003994 0.009459 0.011395 0.028522 0.005204 -0.022643 0.003813 0.018830 1.876742 2.426051 0.025890 0.428604 1.448496 0.135199 1.755677 0.000109 101 H 7.102684 10.077827 7.731788 0.106705 1.075972 0.72905129E+01 0.69110287E+02 1.662122 1.527376 -0.763906 2.514037 0.999867 3.212609 8.503789 0.538464 1.199955 -0.728974 0.037117 0.013080 0.017580 0.043102 -0.001014 0.016599 0.003460 -0.000471 -0.067066 -0.029530 0.011703 0.017827 1.719667 2.294521 0.130399 0.309984 1.412853 0.057070 1.451628 0.000651 102 H 5.828660 8.033514 7.205250 0.108471 0.969430 0.64641706E+01 0.59444656E+02 1.547372 1.439303 -0.808264 2.506023 0.999864 3.079946 8.022370 0.554221 1.201774 -0.728905 0.010631 -0.037002 0.007536 0.039230 -0.003531 0.014216 -0.003053 -0.002630 -0.063011 -0.026706 0.008708 0.017997 1.584452 1.379773 -0.214817 0.036388 2.100968 -0.096223 1.272614 0.000477 103 H 3.683522 10.929092 6.571558 0.072771 1.004358 0.69231865E+01 0.65657522E+02 1.650315 1.535826 -0.998789 2.394892 0.998552 3.546035 9.807594 0.505497 1.277641 -0.708099 -0.036647 0.023145 -0.003616 0.043495 -0.006505 0.004406 0.002508 0.003546 -0.041905 -0.015488 0.001612 0.013875 1.687204 2.068871 -0.377767 0.234060 1.703223 -0.104573 1.289519 -0.000032 104 H 6.593074 12.008745 10.181573 0.114256 0.847605 0.54805546E+01 0.48552074E+02 1.430923 1.338784 -0.850418 2.493619 0.999878 3.008861 7.791549 0.563761 1.226387 -0.722378 0.015088 -0.030485 -0.010620 0.035634 -0.015010 0.002361 0.000042 -0.019507 0.027551 -0.022630 0.009044 0.013586 1.461262 1.243356 -0.283928 -0.045220 1.833425 0.152768 1.307005 0.000438 105 H 6.322344 13.257693 12.289570 0.106175 0.938376 0.60799029E+01 0.55784220E+02 1.587251 1.447092 -0.822728 2.495325 0.999861 3.257336 8.843951 0.516850 1.291596 -0.706604 0.006134 -0.002261 0.040200 0.040728 -0.012823 0.006775 -0.001248 -0.025357 0.039061 -0.025418 0.008808 0.016611 1.660930 1.273076 -0.098623 0.195436 1.387934 -0.239207 2.321780 0.000487 106 H 5.084948 15.196597 9.409318 0.073230 1.190540 0.85985088E+01 0.85063889E+02 1.783231 1.664713 -0.914747 2.433010 0.998943 3.452405 9.379383 0.512268 1.208612 -0.726625 -0.016014 0.033831 -0.028205 0.046867 -0.012069 0.004437 -0.006168 -0.026771 0.025517 -0.022403 0.003429 0.018974 1.808428 1.562073 -0.343067 0.248783 1.989340 -0.351718 1.873873 0.000108 107 H 7.787472 12.147695 5.100948 0.108011 0.980354 0.66020557E+01 0.61576717E+02 1.613666 1.496340 -0.855715 2.485096 0.999782 3.205735 8.656013 0.516364 1.271783 -0.712324 -0.013806 -0.033195 -0.010728 0.037518 0.010156 -0.011663 0.014742 -0.005355 -0.006374 -0.024615 0.008756 0.015859 1.659030 1.489298 0.298292 0.047356 2.055984 0.318380 1.431809 0.000408 108 H 9.714433 13.367894 4.413678 0.108322 1.000700 0.67363573E+01 0.63019246E+02 1.623762 1.500627 -0.811445 2.501656 0.999856 3.203980 8.607457 0.522284 1.253579 -0.716339 0.027142 -0.010445 -0.025437 0.038637 0.009460 -0.012912 0.014961 -0.001887 -0.008168 -0.025304 0.010147 0.015157 1.676118 1.770440 -0.134169 -0.472059 1.423286 0.209745 1.834626 0.000476 109 H 8.055017 15.028899 7.316100 0.072521 1.160672 0.82732176E+01 0.81445609E+02 1.779257 1.651147 -0.974775 2.404574 0.998230 3.528331 9.711377 0.503483 1.235744 -0.719187 -0.016617 0.023936 0.038711 0.048453 0.003323 -0.012916 0.015626 -0.002626 0.014606 -0.021315 0.000618 0.020697 1.818262 1.542621 -0.068538 -0.243684 1.842054 0.547576 2.070111 0.000109 110 H 1.560679 15.204582 5.908305 0.100599 1.150192 0.79909365E+01 0.78299917E+02 1.798186 1.644362 -1.004430 2.401566 0.998310 3.502164 9.743511 0.492622 1.268903 -0.711585 -0.034308 0.020365 -0.007796 0.040652 -0.012524 -0.006344 -0.012385 0.021365 0.012471 -0.025140 0.010684 0.014456 1.863297 2.510493 -0.402247 0.051529 1.600873 -0.084557 1.478524 0.000602 111 H 2.723226 13.831059 7.648650 0.104546 1.075730 0.74051817E+01 0.70441572E+02 1.660267 1.541217 -0.802777 2.499892 0.999822 3.199777 8.472705 0.535290 1.202883 -0.728841 -0.013251 -0.016966 0.035824 0.041794 -0.007063 -0.009614 -0.016541 0.025175 0.013986 -0.027539 0.009095 0.018444 1.702943 1.512868 0.111796 -0.255934 1.474520 -0.313614 2.121440 0.000389 112 H 5.123169 14.632813 4.903265 0.074131 1.191841 0.86219142E+01 0.86117254E+02 1.839116 1.705918 -0.972200 2.402988 0.998151 3.646316 10.247733 0.484480 1.265738 -0.711913 0.043626 0.003107 -0.021115 0.048567 -0.003995 -0.009459 -0.011395 0.028523 0.005209 -0.022644 0.003814 0.018830 1.876732 2.426033 0.025891 -0.428601 1.448491 -0.135199 1.755672 0.000105 113 C 14.245181 14.019519 7.377068 -0.070647 29.191881 0.37413157E+03 0.84839688E+04 8.170349 6.410855 0.367494 2.088302 0.999720 28.459050 80.731524 0.655681 0.411945 -1.065541 -0.040835 -0.056514 -0.010734 0.070545 0.019623 0.051152 0.007921 0.025260 -0.191870 -0.084261 0.011037 0.073224 9.073968 11.640601 -1.515531 2.266056 10.390336 -0.741118 5.190967 0.008109 114 C 13.544468 15.129518 7.088858 -0.081098 27.617838 0.35362125E+03 0.79554144E+04 8.024087 6.362779 0.125891 2.014509 0.999819 28.731418 82.828584 0.634155 0.429325 -1.048122 -0.071067 -0.008759 -0.023157 0.075256 0.037838 0.028955 0.012123 -0.041620 -0.148591 -0.062390 -0.010884 0.073274 8.807400 9.260294 -0.482547 1.591416 12.227198 -0.239687 4.934707 0.006735 115 C 12.337330 13.481290 6.728595 0.099586 24.702059 0.29850431E+03 0.64725989E+04 7.582704 5.916455 0.054552 2.014506 0.999874 26.886865 77.483023 0.642354 0.439748 -1.036112 0.052249 0.037790 0.021233 0.067889 0.048419 -0.015777 0.010525 0.047948 0.067266 -0.068536 0.022737 0.045799 8.509973 10.089961 -0.660587 1.998594 10.962071 -0.456008 4.477888 0.012986 116 C 14.229256 11.238933 10.333068 -0.101247 28.033301 0.35524092E+03 0.80341561E+04 8.267663 6.497083 0.000018 1.974851 0.999683 29.200372 85.551327 0.607776 0.445600 -1.034131 -0.024267 -0.033720 -0.051911 0.066488 0.056748 0.013430 0.017877 -0.082119 -0.021530 -0.066718 -0.012537 0.079254 9.186579 5.212763 2.260591 0.157324 10.483511 -1.725236 11.863463 0.006011 117 C 14.100261 10.545783 11.467433 -0.064281 29.260364 0.36302409E+03 0.82195189E+04 8.373626 6.442482 0.207613 2.044462 0.999847 28.568980 82.585948 0.630947 0.428748 -1.048626 -0.026457 -0.053848 -0.017134 0.062395 0.047057 0.030068 0.029543 -0.084681 0.108904 -0.083660 0.002805 0.080856 9.488440 5.079351 1.795146 0.786217 8.928444 -0.394715 14.457527 0.006680 118 C 13.374067 9.400648 9.887820 0.105782 23.951763 0.28824196E+03 0.61753965E+04 7.303493 5.727991 0.268533 2.086625 0.999757 26.338751 74.645935 0.669761 0.426853 -1.047274 0.025746 0.048900 0.035836 0.065865 -0.000498 0.010747 0.046818 0.002971 -0.109122 -0.064732 0.019740 0.044993 8.151834 4.771793 1.954154 0.630461 8.524803 -0.933746 11.158905 0.010466 119 C 0.113070 11.087207 5.396548 -0.085941 27.882795 0.35807674E+03 0.81102247E+04 8.178433 6.453951 0.063325 1.994352 0.999707 29.140677 85.295629 0.619930 0.436221 -1.040181 -0.031608 -0.026854 0.059061 0.072169 -0.013742 -0.015243 -0.059079 -0.040712 -0.020067 -0.061843 -0.007693 0.069536 9.079036 9.931414 -2.728824 -2.050731 9.962836 -2.085644 7.342858 0.007767 120 C 1.173695 10.387668 5.015963 -0.073729 27.808687 0.35556378E+03 0.80151865E+04 8.089452 6.377128 0.253507 2.061473 0.999797 28.527894 82.496049 0.633499 0.428908 -1.047709 0.016716 -0.055940 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2.380832 8.827282 16.326358 -0.081184 27.621231 0.35367265E+03 0.79569006E+04 8.024811 6.363291 0.125619 2.014384 0.999819 28.734144 82.839546 0.634118 0.429332 -1.048112 0.071096 0.008761 -0.023118 0.075272 0.037833 -0.028984 -0.012129 -0.041672 -0.148616 -0.062422 -0.010870 0.073292 8.808232 9.261181 -0.482699 -1.591602 12.228396 0.239765 4.935120 0.006724 127 C 3.587970 10.475510 15.966095 0.099529 24.703079 0.29851868E+03 0.64730003E+04 7.582962 5.916632 0.054513 2.014483 0.999874 26.887584 77.486098 0.642337 0.439753 -1.036108 -0.052242 -0.037786 0.021249 0.067886 0.048424 0.015767 -0.010521 0.047921 0.067236 -0.068528 0.022733 0.045794 8.510288 10.090308 -0.660635 -1.998694 10.962525 0.456043 4.478032 0.012975 128 C 1.696044 12.717867 1.095568 -0.101350 28.037384 0.35530032E+03 0.80359071E+04 8.268675 6.497768 -0.000309 1.974714 0.999682 29.203367 85.564771 0.607719 0.445619 -1.034110 0.024297 0.033708 -0.051921 0.066501 0.056759 -0.013420 -0.017860 -0.082193 -0.021486 -0.066755 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0.84529739E+04 8.298712 6.469065 0.200348 2.035992 0.999824 28.939574 83.834193 0.636568 0.422652 -1.052584 -0.047184 0.019593 -0.050090 0.071549 0.022878 0.032354 -0.016476 0.091452 -0.007787 -0.060592 -0.004115 0.064706 9.240045 11.663558 2.519493 -0.779013 6.828533 -2.884719 9.228044 0.008010 135 C 4.938436 14.153677 16.132370 -0.073934 28.349347 0.36686719E+03 0.83231391E+04 8.142321 6.450313 0.185995 2.033256 0.999846 28.838317 83.274744 0.634810 0.425289 -1.051420 -0.071614 -0.018160 -0.013840 0.075166 0.002039 0.046760 -0.039102 0.057523 0.054999 -0.065686 -0.006691 0.072377 8.976113 9.386007 1.197636 0.086513 6.630874 -3.356873 10.911459 0.005092 136 C 3.608673 14.596080 14.578623 0.109423 24.743163 0.30379471E+03 0.65973746E+04 7.489524 5.886104 0.193245 2.058918 0.999819 26.707009 76.305838 0.659490 0.427668 -1.046347 0.058298 0.002840 0.037374 0.069308 -0.024560 0.039254 0.023301 0.021807 -0.022437 -0.058892 0.013743 0.045149 8.339040 10.331389 1.486621 -0.092381 5.911162 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24.289768 0.29520954E+03 0.63684377E+04 7.395696 5.808750 0.161919 2.048841 0.999814 26.628842 75.957799 0.662426 0.428614 -1.045230 0.012280 -0.042267 0.049456 0.066206 -0.039756 -0.016627 -0.026788 -0.031848 0.083745 -0.065793 0.020012 0.045782 8.234392 9.247484 2.013989 2.474277 7.821394 -1.991896 7.634298 0.010862 146 C 2.382425 6.878796 3.275618 -0.066791 29.156176 0.37131443E+03 0.84532441E+04 8.298863 6.469152 0.200294 2.035968 0.999824 28.940078 83.836266 0.636561 0.422653 -1.052582 0.047174 0.019574 0.050103 0.071546 -0.022874 0.032350 0.016488 0.091451 -0.007816 -0.060594 -0.004109 0.064703 9.240231 11.663784 -2.519555 -0.779037 6.828664 2.884810 9.228246 0.008005 147 C 3.024214 6.168077 2.342630 -0.073962 28.350351 0.36688205E+03 0.83235748E+04 8.142525 6.450447 0.185929 2.033222 0.999846 28.839180 83.278204 0.634802 0.425289 -1.051418 0.071607 -0.018187 0.013858 0.075169 -0.002033 0.046763 0.039116 0.057539 0.054988 -0.065700 -0.006689 0.072389 8.976350 9.386242 -1.197671 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38.412518 0.51772005E+03 0.12510661E+05 9.494720 7.328134 0.228717 2.084377 0.999202 28.480346 78.733875 0.651625 0.388976 -1.100160 0.069259 0.108485 -0.017910 0.129948 -0.006241 0.029007 -0.036992 0.026082 0.044224 -0.046236 -0.008162 0.054398 11.086291 13.878865 5.182343 2.073157 11.466739 -1.379494 7.913269 0.043571 263 N 12.698834 8.788472 14.193419 -0.279417 38.627563 0.51787314E+03 0.12513622E+05 9.525557 7.310915 0.173961 2.061739 0.999320 28.663617 79.203796 0.654930 0.387036 -1.101683 0.005489 0.064753 0.104731 0.123254 -0.015408 0.012377 -0.000814 0.089293 0.000570 -0.047359 -0.002824 0.050183 11.257472 10.453303 -2.317492 -1.939237 8.738381 5.554367 14.580732 0.043452 264 N 11.617506 9.992062 15.748275 -0.285576 38.706774 0.53870403E+03 0.13141504E+05 9.533738 7.461327 0.195735 2.066687 0.999095 28.907520 80.170549 0.647885 0.387537 -1.101698 0.110140 -0.050547 -0.035202 0.126194 0.001790 0.034801 0.026429 0.029090 0.047663 -0.041857 -0.010689 0.052546 11.062756 13.202237 -3.558308 -2.598639 8.553668 4.200469 11.432361 0.044478 265 N 5.489451 11.025558 7.154998 -0.274798 38.338316 0.51818066E+03 0.12499044E+05 9.426589 7.282910 0.306712 2.107558 0.999402 28.390103 77.892143 0.661532 0.383849 -1.106071 -0.002527 -0.123931 -0.005290 0.124070 -0.009361 0.025508 -0.001885 0.056382 -0.103619 -0.042003 -0.012288 0.054290 11.061995 10.425616 2.592063 1.846955 17.040336 1.356080 5.720032 0.042603 266 N 4.357162 9.149581 6.661161 -0.267858 37.798101 0.51003145E+03 0.12261551E+05 9.332805 7.224409 0.278198 2.097987 0.999593 28.324360 77.742409 0.663924 0.383742 -1.105451 0.111316 0.052236 0.041168 0.129672 -0.034926 0.020421 -0.005777 -0.036826 -0.127905 -0.051154 -0.011973 0.063127 10.869020 12.953880 3.752483 2.833713 13.668329 1.632770 5.984852 0.042577 267 N 5.825156 13.449827 9.279993 -0.270934 38.583005 0.51469397E+03 0.12382921E+05 9.446217 7.225378 0.291576 2.100800 0.999626 28.291286 77.294658 0.669312 0.380367 -1.109585 0.016688 0.001209 0.128513 0.129598 -0.048114 0.013035 -0.015725 -0.079066 -0.016021 -0.060099 -0.010044 0.070143 11.256613 5.696318 -1.547333 0.338387 9.704815 2.994485 18.368705 0.044401 268 N 5.575766 14.619238 11.186243 -0.278651 38.601554 0.52135365E+03 0.12601089E+05 9.466625 7.307779 0.235842 2.080710 0.999450 28.569980 78.593451 0.659722 0.384122 -1.105321 0.040256 -0.104738 -0.057181 0.125938 -0.024460 0.024680 -0.024101 -0.037990 0.087874 -0.047822 -0.008912 0.056734 11.101798 5.963108 -2.582677 -0.588336 12.684440 4.080412 14.657846 0.044506 269 N 7.468966 13.464840 6.448884 -0.283764 38.935414 0.52931217E+03 0.12848430E+05 9.557314 7.375398 0.200948 2.069785 0.999203 28.707631 79.271293 0.654753 0.385381 -1.103864 0.092498 0.012413 -0.085628 0.126657 0.012397 -0.008067 0.051617 -0.035378 -0.031180 -0.052759 -0.008109 0.060867 11.271815 15.596185 3.648803 -4.567192 9.231889 0.675223 8.987369 0.043114 270 N 9.277761 14.636327 5.831449 -0.269796 38.413734 0.51774139E+03 0.12511294E+05 9.494866 7.328252 0.228786 2.084386 0.999202 28.481019 78.735862 0.651625 0.388973 -1.100164 -0.069288 -0.108474 -0.017932 0.129958 -0.006233 -0.029006 0.036993 0.026095 0.044205 -0.046244 -0.008149 0.054394 11.086451 13.879055 5.182388 -2.073216 11.466889 1.379520 7.913408 0.043595 271 N 3.226466 15.168328 4.955919 -0.279367 38.625746 0.51784180E+03 0.12512701E+05 9.525359 7.310759 0.173888 2.061736 0.999320 28.662647 79.201117 0.654927 0.387043 -1.101676 -0.005495 -0.064760 0.104711 0.123242 -0.015406 -0.012382 0.000831 0.089288 0.000571 -0.047356 -0.002828 0.050183 11.257253 10.453044 -2.317406 1.939159 8.738182 -5.554244 14.580534 0.043417 272 N 4.307794 13.964738 6.510775 -0.285597 38.707506 0.53871407E+03 0.13141821E+05 9.533854 7.461388 0.195753 2.066686 0.999095 28.907945 80.172165 0.647883 0.387536 -1.101698 -0.110148 0.050540 -0.035206 0.126200 0.001780 -0.034796 -0.026430 0.029083 0.047684 -0.041861 -0.010679 0.052540 11.062921 13.202421 -3.558391 2.598698 8.553791 -4.200558 11.432551 0.044483 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 47.999120 The total net atomic charge of the unit cell is 0.000003 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= 134417 The rms potential error without charges in kcal/mol is= 2.18559 The rms potential error with partial charges in kcal/mol is= 0.72465 The RRMSE value at monopole order= 0.33156 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.71614 The RRMSE value at monopole order with cloud penetration is= 0.32766 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.50831 The RRMSE value at dipole order= 0.23257 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.50545 The RRMSE value at dipole order with cloud penetration= 0.23126 ****************************************************** 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.