150 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.410000 0.000000 0.000000 }, { 5.068172 11.327918 0.000000 }, { 4.681152 3.033939 19.227127 }] Ni 4.874662 7.180929 9.613563 0.856862 Ni 6.205000 0.000000 0.000000 0.857014 H 6.310579 3.700712 10.638369 0.154107 H 7.352613 2.939567 12.426492 0.126990 H 5.520953 5.479628 14.912560 0.155750 H 16.801049 6.333425 12.778349 0.135084 H 14.424022 12.388777 15.610504 0.141266 H 13.338118 13.443214 13.785850 0.148171 H 7.080838 5.181194 16.373821 0.149066 H 8.305284 3.878736 18.177326 0.143759 H 14.095379 9.527974 9.469360 0.132815 H 11.706380 9.256873 9.488587 0.144632 H 12.385338 5.538612 10.282668 0.125267 H 14.662838 5.949788 10.684514 0.141199 H 18.544665 11.629843 18.202321 0.154108 H 18.813882 10.367822 16.414198 0.127000 H 17.243339 13.077118 13.928131 0.155774 H 11.857262 3.129268 16.062342 0.135099 H 7.300667 7.772003 13.230186 0.141251 H 6.781648 9.193848 15.054840 0.148162 H 16.878704 11.531367 12.466869 0.149067 H 17.567538 9.881770 10.663365 0.143766 H 5.365088 3.869715 0.144203 0.132829 H 6.588204 5.939691 0.124976 0.144649 H 14.386123 6.835357 18.558023 0.125291 H 13.080682 4.924364 18.156176 0.141214 H 15.848745 10.661145 8.588758 0.154106 H 14.806711 11.422290 6.800635 0.126990 H 16.638371 8.882229 4.314567 0.155749 H 5.358275 8.028432 6.448778 0.135083 H 7.735302 1.973080 3.616623 0.141263 H 8.821206 0.918643 5.441277 0.148171 H 15.078486 9.180663 2.853306 0.149066 H 13.854040 10.483121 1.049801 0.143758 H 8.063945 4.833883 9.757767 0.132816 H 10.452944 5.104984 9.738540 0.144632 H 9.773986 8.823245 8.944459 0.125267 H 7.496486 8.412069 8.542613 0.141199 H 3.614659 2.732014 1.024806 0.154107 H 3.345442 3.994035 2.812929 0.126999 H 4.915985 1.284739 5.298996 0.155773 H 10.302062 11.232589 3.164785 0.135097 H 14.858657 6.589854 5.996941 0.141249 H 15.377676 5.168009 4.172287 0.148162 H 5.280620 2.830490 6.760258 0.149066 H 4.591786 4.480087 8.563762 0.143766 H 16.794236 10.492142 19.082924 0.132829 H 15.571120 8.422166 19.102151 0.144649 H 7.773201 7.526500 0.669104 0.125291 H 9.078642 9.437493 1.070951 0.141214 C 6.135931 4.039544 11.486286 0.013590 C 6.736171 3.627473 12.536087 -0.127170 C 6.561499 4.099806 13.799309 0.099707 C 5.675830 5.126374 14.066566 -0.197101 C 4.977267 5.611453 12.768735 -0.035307 C 14.014944 13.217514 15.700872 -0.053899 C 8.230043 2.454593 14.651071 -0.149723 C 7.339898 3.709902 15.018309 0.055410 C 7.471966 4.353692 16.212313 -0.164020 C 8.313997 3.612525 17.287110 0.003994 C 13.690019 8.744057 9.763535 0.032184 C 12.277229 8.544243 9.667399 -0.141034 C 11.815002 7.348659 9.836598 0.092797 C 12.703582 6.407627 10.190377 -0.171724 C 14.059920 6.612678 10.434562 0.002404 C 18.306703 11.927640 17.354405 0.013579 C 18.437709 11.211451 16.304604 -0.127164 C 18.077896 11.563790 15.041381 0.099741 C 17.502541 12.791478 14.774124 -0.197091 C 17.345047 13.627234 16.071955 -0.035304 C 6.711257 8.483863 13.139819 -0.053889 C 18.898232 9.368839 14.189620 -0.149752 C 18.115908 10.694029 13.822382 0.055379 C 17.474318 10.836397 12.628377 -0.164003 C 17.806979 9.765097 11.553581 0.003992 C 10.927351 6.953523 19.077155 0.032216 C 11.686718 8.161522 19.173291 -0.140998 C 12.966824 8.095176 19.004092 0.092819 C 13.462913 6.899763 18.650313 -0.171691 C 12.721820 5.745432 18.406129 0.002435 C 16.023393 10.322313 7.740841 0.013588 C 15.423153 10.734384 6.691040 -0.127171 C 15.597825 10.262051 5.427818 0.099707 C 16.483494 9.235483 5.160561 -0.197102 C 17.182057 8.750404 6.458392 -0.035306 C 8.144380 1.144343 3.526255 -0.053899 C 13.929281 11.907264 4.576056 -0.149724 C 14.819426 10.651955 4.208818 0.055410 C 14.687358 10.008165 3.014814 -0.164022 C 13.845327 10.749332 1.940017 0.003993 C 8.469305 5.617800 9.463592 0.032184 C 9.882095 5.817614 9.559728 -0.141034 C 10.344322 7.013198 9.390529 0.092797 C 9.455742 7.954230 9.036750 -0.171723 C 8.099404 7.749179 8.792565 0.002404 C 3.852621 2.434217 1.872722 0.013577 C 3.721615 3.150406 2.922523 -0.127165 C 4.081428 2.798067 4.185746 0.099740 C 4.656783 1.570379 4.453003 -0.197092 C 4.814277 0.734623 3.155172 -0.035304 C 15.448067 5.877994 6.087308 -0.053889 C 3.261092 4.993018 5.037507 -0.149753 C 4.043416 3.667828 5.404745 0.055379 C 4.685006 3.525460 6.598750 -0.164006 C 4.352345 4.596760 7.673546 0.003991 C 11.231973 7.408334 0.149972 0.032216 C 10.472606 6.200335 0.053836 -0.140997 C 9.192500 6.266681 0.223035 0.092817 C 8.696411 7.462094 0.576814 -0.171691 C 9.437504 8.616425 0.820998 0.002435 N 5.232185 4.999702 11.713166 0.344114 N 14.104648 13.927147 16.881418 0.334355 N 14.348140 7.809698 10.267286 0.350053 N 17.799349 13.144708 17.127525 0.344115 N 6.026864 8.691790 11.959273 0.334361 N 11.511466 5.971198 18.573405 0.350056 N 16.927139 9.362155 7.513961 0.344114 N 8.054676 0.434710 2.345709 0.334354 N 7.811184 6.552159 8.959841 0.350053 N 4.359975 1.217149 2.099602 0.344115 N 16.132460 5.670067 7.267854 0.334361 N 10.647858 8.390659 0.653722 0.350056 O 4.438164 5.374655 10.607606 -0.539300 O 14.921734 13.333893 17.802397 -0.501519 O 15.744780 8.126127 10.492243 -0.563421 O 17.781364 14.022623 18.233085 -0.539301 O 6.234697 7.703668 11.038294 -0.501486 O 10.652248 4.825565 18.348447 -0.563380 O 17.721160 8.987202 8.619521 -0.539302 O 7.237590 1.027964 1.424730 -0.501520 O 6.414544 6.235730 8.734884 -0.563419 O 4.377960 0.339234 0.994042 -0.539303 O 15.924627 6.658189 8.188833 -0.501487 O 11.507076 9.536292 0.878680 -0.563378 O 15.215190 12.065060 9.703931 -0.624850 O 13.299845 11.997990 11.676634 -0.546587 O 9.601742 2.861028 10.772959 -0.559031 O 6.944134 2.296797 9.523196 -0.624850 O 8.859479 2.363867 7.550493 -0.546585 O 12.557582 11.500829 8.454168 -0.559030 O 7.273050 6.917616 19.136760 -0.624894 O 8.116487 8.638562 17.164056 -0.546594 O 17.967042 8.282729 18.067731 -0.559060 O 14.886274 7.444241 0.090367 -0.624895 O 14.042837 5.723295 2.063071 -0.546592 O 4.192282 6.079128 1.159396 -0.559058 S 14.189184 12.781900 10.599915 0.919373 S 7.970140 1.579957 8.627212 0.919374 S 7.037729 8.146913 18.240775 0.919379 S 15.121595 6.214944 0.986352 0.919380 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 4.874662 7.180929 9.613563 0.856862 71.132190 0.13844814E+04 0.40958281E+05 14.590393 12.584360 0.488441 2.038395 0.994709 45.448824 120.571190 0.482664 0.428950 -1.121409 0.000000 0.000000 -0.000001 0.000001 0.005906 0.028472 0.019491 -0.008941 -0.138284 -0.059887 0.017732 0.042156 17.346063 19.330374 -1.220731 2.606179 14.219031 0.385640 18.488784 1.715084 2 Ni 6.205000 0.000000 0.000000 0.857014 71.135271 0.13845540E+04 0.40960313E+05 14.589829 12.583927 0.488630 2.038486 0.994706 45.447156 120.560358 0.482724 0.428898 -1.121460 -0.000000 0.000000 0.000001 0.000001 0.000526 0.029437 0.018017 0.014707 -0.138247 -0.059893 0.017791 0.042102 17.345281 14.160865 1.091667 1.416409 19.386842 2.221422 18.488135 1.714833 3 H 6.310579 3.700712 10.638369 0.154107 1.010417 0.65125550E+01 0.62045147E+02 1.794237 1.581402 -1.375896 2.245454 0.994001 3.695167 10.929201 0.446463 1.440007 -0.673734 0.009965 -0.021248 -0.030893 0.038796 -0.004063 0.003061 -0.002446 -0.000473 0.005644 -0.005069 -0.001377 0.006446 1.939535 1.511514 -0.202201 -0.245174 1.737024 0.465140 2.570067 -0.000056 4 H 7.352613 2.939567 12.426492 0.126990 1.017019 0.70091978E+01 0.67730892E+02 1.768293 1.616215 -1.406503 2.216110 0.993146 3.819481 11.222872 0.453551 1.397530 -0.681642 0.017908 -0.026571 -0.006899 0.032777 -0.004414 0.003831 0.001203 -0.001465 0.011473 -0.007609 0.001885 0.005724 1.858510 1.839250 -0.621670 0.060804 1.992005 -0.004465 1.744274 -0.000045 5 H 5.520953 5.479628 14.912560 0.155750 1.019915 0.72643929E+01 0.69420501E+02 1.669261 1.576640 -0.905547 2.483578 0.999414 3.160916 8.650425 0.499483 1.283207 -0.710453 -0.006421 0.012805 0.038827 0.041385 -0.009912 -0.002714 0.003122 0.001527 0.022601 -0.013718 0.002691 0.011027 1.703225 1.448902 -0.124622 -0.041582 1.498455 0.224303 2.162317 -0.000204 6 H 16.801049 6.333425 12.778349 0.135084 1.266937 0.94861728E+01 0.96731354E+02 1.916196 1.789529 -1.196369 2.333669 0.995794 3.445258 9.682235 0.474474 1.265953 -0.714152 -0.029279 0.039501 0.004579 0.049382 -0.014925 -0.005865 0.010667 -0.005061 -0.000856 -0.015538 -0.006243 0.021781 1.981242 2.028788 -0.581162 0.058050 2.246308 -0.026120 1.668630 -0.000082 7 H 14.424022 12.388777 15.610504 0.141266 1.135125 0.83863288E+01 0.82604751E+02 1.763819 1.670588 -0.964727 2.446817 0.998734 3.208086 8.750748 0.498281 1.247953 -0.719463 0.010162 -0.048607 -0.012331 0.051166 -0.009790 0.001980 0.009698 -0.035430 0.014890 -0.023433 0.001027 0.022407 1.799048 1.680519 -0.434191 0.023897 2.174270 0.062411 1.542354 0.000079 8 H 13.338118 13.443214 13.785850 0.148171 0.991362 0.68661726E+01 0.65723534E+02 1.710401 1.580396 -1.414969 2.228181 0.993581 3.628049 10.461541 0.469085 1.364106 -0.688745 0.004447 -0.014376 -0.035418 0.038482 -0.004791 0.003039 -0.002799 -0.002658 -0.003407 -0.004677 -0.002794 0.007471 1.787887 1.429296 -0.137915 0.178853 1.496062 0.160342 2.438301 0.000085 9 H 7.080838 5.181194 16.373821 0.149066 1.012873 0.73655772E+01 0.71737303E+02 1.748641 1.652609 -1.166814 2.353078 0.995923 3.524266 10.243778 0.452276 1.390479 -0.685600 -0.012326 0.038241 0.003600 0.040339 -0.007476 0.004854 -0.002116 -0.008163 0.000103 -0.009641 -0.000737 0.010378 1.782675 1.591529 -0.367093 0.072582 2.100685 0.167476 1.655813 -0.000024 10 H 8.305284 3.878736 18.177326 0.143759 1.187277 0.83672154E+01 0.84310691E+02 1.948532 1.758561 -1.450889 2.206334 0.993195 3.810724 11.344504 0.438571 1.386005 -0.684700 -0.007078 0.016075 0.041068 0.044666 -0.008604 -0.006181 0.004110 -0.006834 -0.005715 -0.009744 -0.003632 0.013376 2.094047 1.628044 -0.012084 0.214217 1.704656 0.387572 2.949440 -0.000169 11 H 14.095379 9.527974 9.469360 0.132815 0.995051 0.67708457E+01 0.65238070E+02 1.781974 1.618689 -1.445795 2.203993 0.993771 3.854553 11.523830 0.438059 1.451159 -0.671386 0.013977 0.037383 -0.014742 0.042546 0.001844 -0.001639 -0.009501 -0.003489 -0.027118 -0.013616 0.002156 0.011460 1.884658 1.752352 0.413362 -0.189103 2.396217 -0.356061 1.505405 0.000032 12 H 11.706380 9.256873 9.488587 0.144632 1.022151 0.71787641E+01 0.68673306E+02 1.687320 1.576570 -1.044441 2.410660 0.997834 3.311517 9.186522 0.493128 1.298399 -0.705538 -0.023337 0.030823 -0.000378 0.038663 -0.007244 -0.001025 0.000510 -0.000271 -0.026659 -0.008966 -0.002779 0.011745 1.732699 1.915080 -0.267581 0.112424 1.984669 -0.140299 1.298349 -0.000032 13 H 12.385338 5.538612 10.282668 0.125267 1.022240 0.71451740E+01 0.67238776E+02 1.596169 1.501995 -0.785049 2.516486 0.999727 3.123550 8.176665 0.549722 1.184011 -0.733087 -0.012273 -0.035091 0.002387 0.037252 -0.000367 0.003292 -0.003977 -0.010052 -0.040036 -0.014592 0.002204 0.012388 1.635256 1.727298 0.348331 0.008220 1.936358 -0.106207 1.242113 -0.000102 14 H 14.662838 5.949788 10.684514 0.141199 1.160319 0.79043971E+01 0.76966814E+02 1.785515 1.612171 -1.219317 2.311161 0.996921 3.392065 9.298796 0.510137 1.233062 -0.719258 0.023086 -0.036402 0.006046 0.043527 0.003549 0.002155 -0.003645 -0.029205 -0.024925 -0.012569 -0.007021 0.019591 1.896968 2.307794 -0.586516 0.261245 1.910269 -0.251191 1.472841 -0.000058 15 H 18.544665 11.629843 18.202321 0.154108 1.010429 0.65126374E+01 0.62046150E+02 1.794250 1.581412 -1.375915 2.245443 0.994000 3.695203 10.929339 0.446461 1.440006 -0.673734 0.015328 -0.017774 0.030891 0.038796 -0.002885 -0.000984 0.003794 -0.005746 0.005640 -0.005070 -0.001379 0.006448 1.939551 1.548667 -0.218823 0.324460 1.699894 -0.413762 2.570094 -0.000053 16 H 18.813882 10.367822 16.414198 0.127000 1.016976 0.70088561E+01 0.67726958E+02 1.768267 1.616194 -1.406489 2.216126 0.993147 3.819415 11.222731 0.453545 1.397563 -0.681636 0.016943 -0.027199 0.006896 0.032778 -0.003487 0.002662 0.003005 -0.005606 0.011468 -0.007608 0.001886 0.005723 1.858481 1.503008 -0.471230 0.020755 2.328184 0.057328 1.744251 -0.000043 17 H 17.243339 13.077118 13.928131 0.155774 1.019855 0.72638444E+01 0.69413877E+02 1.669188 1.576574 -0.905546 2.483590 0.999414 3.160792 8.649970 0.499497 1.283198 -0.710455 -0.009064 0.011091 -0.038830 0.041388 -0.006036 0.001740 -0.003754 -0.015797 0.022601 -0.013717 0.002690 0.011028 1.703149 1.397221 -0.101518 0.187751 1.550016 -0.129555 2.162209 -0.000210 18 H 11.857262 3.129268 16.062342 0.135099 1.266864 0.94854632E+01 0.96721949E+02 1.916092 1.789438 -1.196308 2.333700 0.995795 3.445130 9.681649 0.474497 1.265919 -0.714159 -0.024099 0.042859 -0.004584 0.049383 -0.011833 0.007342 -0.009712 -0.018884 -0.000858 -0.015538 -0.006244 0.021783 1.981130 1.776641 -0.468355 -0.000135 2.498209 0.063647 1.668541 -0.000083 19 H 7.300667 7.772003 13.230186 0.141251 1.135151 0.83865779E+01 0.82607953E+02 1.763860 1.670625 -0.964780 2.446792 0.998733 3.208135 8.750968 0.498270 1.247971 -0.719459 0.040219 -0.029128 0.012328 0.051166 -0.019732 0.009659 -0.002155 0.009013 0.014887 -0.023432 0.001026 0.022406 1.799090 1.768241 -0.473436 0.066729 2.086642 -0.003672 1.542388 0.000076 20 H 6.781648 9.193848 15.054840 0.148162 0.991384 0.68663694E+01 0.65725870E+02 1.710423 1.580416 -1.414959 2.228179 0.993580 3.628110 10.461743 0.469083 1.364102 -0.688746 0.011307 -0.009933 0.035418 0.038483 -0.004186 -0.001312 0.003916 -0.005377 -0.003402 -0.004681 -0.002792 0.007473 1.787910 1.382118 -0.116802 0.219406 1.543278 0.097779 2.438334 0.000086 21 H 16.878704 11.531367 12.466869 0.149067 1.012899 0.73657900E+01 0.71739715E+02 1.748649 1.652615 -1.166794 2.353081 0.995923 3.524294 10.243800 0.452283 1.390450 -0.685605 -0.029872 0.026867 -0.003604 0.040338 -0.008024 0.000052 0.005295 -0.005709 0.000105 -0.009640 -0.000735 0.010376 1.782684 1.742081 -0.434452 0.182517 1.950153 -0.002146 1.655818 -0.000028 22 H 17.567538 9.881770 10.663365 0.143766 1.187276 0.83672054E+01 0.84310340E+02 1.948505 1.758540 -1.450913 2.206321 0.993195 3.810708 11.344341 0.438582 1.385974 -0.684706 -0.011783 0.013021 -0.041067 0.044664 -0.008283 0.001227 -0.007320 -0.008277 -0.005723 -0.009744 -0.003634 0.013378 2.094016 1.682850 -0.036611 0.441251 1.649812 0.037256 2.949387 -0.000174 23 H 5.365088 3.869715 0.144203 0.132829 0.995033 0.67706988E+01 0.65236355E+02 1.781957 1.618675 -1.445827 2.203984 0.993771 3.854511 11.523709 0.438059 1.451166 -0.671384 -0.039833 0.002510 0.014742 0.042547 -0.000071 -0.009341 0.002385 0.005074 -0.027115 -0.013614 0.002155 0.011459 1.884638 2.596992 0.035450 -0.402239 1.551532 -0.027200 1.505391 0.000033 24 H 6.588204 5.939691 0.124976 0.144649 1.022130 0.71785609E+01 0.68670661E+02 1.687274 1.576530 -1.044450 2.410661 0.997834 3.311432 9.186146 0.493144 1.298369 -0.705544 -0.018607 0.033891 0.000378 0.038664 -0.004929 0.000048 -0.001144 -0.010623 -0.026653 -0.008964 -0.002781 0.011745 1.732650 1.773508 -0.204266 -0.082151 2.126124 0.159914 1.298318 -0.000027 25 H 14.386123 6.835357 18.558023 0.125291 1.022174 0.71445533E+01 0.67231179E+02 1.596069 1.501906 -0.785004 2.516515 0.999727 3.123397 8.176040 0.549755 1.183973 -0.733096 0.037045 -0.003129 -0.002389 0.037254 -0.003993 -0.002286 0.004629 0.006152 -0.040029 -0.014590 0.002203 0.012387 1.635151 2.161049 0.154181 -0.093582 1.502359 0.050871 1.242045 -0.000092 26 H 13.080682 4.924364 18.156176 0.141214 1.160251 0.79038064E+01 0.76959311E+02 1.785417 1.612090 -1.219259 2.311194 0.996921 3.391905 9.298128 0.510161 1.233030 -0.719265 0.023802 -0.035939 -0.006048 0.043529 -0.008523 -0.002448 0.003456 0.024755 -0.024921 -0.012570 -0.007021 0.019591 1.896856 1.539203 -0.242673 -0.122592 2.678599 0.341023 1.472766 -0.000054 27 H 15.848745 10.661145 8.588758 0.154106 1.010419 0.65125662E+01 0.62045276E+02 1.794238 1.581403 -1.375894 2.245455 0.994001 3.695170 10.929209 0.446463 1.440006 -0.673734 -0.009965 0.021248 0.030893 0.038796 -0.004063 0.003061 -0.002446 -0.000474 0.005643 -0.005069 -0.001377 0.006446 1.939536 1.511515 -0.202202 -0.245174 1.737025 0.465140 2.570069 -0.000056 28 H 14.806711 11.422290 6.800635 0.126990 1.017021 0.70092131E+01 0.67731050E+02 1.768292 1.616214 -1.406500 2.216111 0.993146 3.819481 11.222859 0.453552 1.397526 -0.681643 -0.017908 0.026571 0.006898 0.032776 -0.004414 0.003831 0.001203 -0.001465 0.011473 -0.007609 0.001885 0.005724 1.858509 1.839250 -0.621669 0.060804 1.992004 -0.004465 1.744273 -0.000045 29 H 16.638371 8.882229 4.314567 0.155749 1.019916 0.72643992E+01 0.69420567E+02 1.669261 1.576640 -0.905545 2.483579 0.999414 3.160918 8.650427 0.499484 1.283206 -0.710453 0.006421 -0.012805 -0.038827 0.041385 -0.009912 -0.002714 0.003122 0.001527 0.022601 -0.013718 0.002691 0.011027 1.703224 1.448902 -0.124622 -0.041582 1.498455 0.224302 2.162317 -0.000203 30 H 5.358275 8.028432 6.448778 0.135083 1.266938 0.94861839E+01 0.96731488E+02 1.916197 1.789530 -1.196364 2.333671 0.995794 3.445260 9.682239 0.474474 1.265953 -0.714152 0.029279 -0.039501 -0.004579 0.049382 -0.014925 -0.005865 0.010667 -0.005061 -0.000856 -0.015538 -0.006242 0.021781 1.981243 2.028789 -0.581163 0.058050 2.246309 -0.026120 1.668630 -0.000082 31 H 7.735302 1.973080 3.616623 0.141263 1.135127 0.83863458E+01 0.82604966E+02 1.763823 1.670591 -0.964727 2.446817 0.998734 3.208088 8.750758 0.498280 1.247955 -0.719463 -0.010162 0.048607 0.012331 0.051166 -0.009790 0.001980 0.009698 -0.035430 0.014890 -0.023433 0.001027 0.022407 1.799051 1.680522 -0.434192 0.023897 2.174275 0.062411 1.542357 0.000079 32 H 8.821206 0.918643 5.441277 0.148171 0.991362 0.68661669E+01 0.65723449E+02 1.710399 1.580394 -1.414965 2.228182 0.993581 3.628045 10.461519 0.469086 1.364104 -0.688746 -0.004447 0.014376 0.035418 0.038482 -0.004791 0.003039 -0.002799 -0.002658 -0.003407 -0.004677 -0.002794 0.007471 1.787884 1.429295 -0.137914 0.178853 1.496061 0.160342 2.438297 0.000085 33 H 15.078486 9.180663 2.853306 0.149066 1.012872 0.73655660E+01 0.71737153E+02 1.748638 1.652606 -1.166807 2.353081 0.995923 3.524263 10.243760 0.452277 1.390477 -0.685600 0.012326 -0.038241 -0.003600 0.040339 -0.007476 0.004854 -0.002116 -0.008163 0.000102 -0.009641 -0.000737 0.010378 1.782672 1.591526 -0.367092 0.072582 2.100681 0.167475 1.655810 -0.000024 34 H 13.854040 10.483121 1.049801 0.143758 1.187278 0.83672243E+01 0.84310784E+02 1.948531 1.758560 -1.450885 2.206335 0.993195 3.810725 11.344499 0.438571 1.386003 -0.684701 0.007078 -0.016075 -0.041068 0.044666 -0.008604 -0.006181 0.004110 -0.006834 -0.005714 -0.009744 -0.003632 0.013376 2.094046 1.628044 -0.012084 0.214217 1.704656 0.387572 2.949439 -0.000169 35 H 8.063945 4.833883 9.757767 0.132816 0.995053 0.67708580E+01 0.65238224E+02 1.781975 1.618690 -1.445796 2.203992 0.993771 3.854557 11.523848 0.438059 1.451159 -0.671386 -0.013977 -0.037383 0.014742 0.042546 0.001844 -0.001639 -0.009501 -0.003489 -0.027118 -0.013616 0.002156 0.011460 1.884660 1.752354 0.413363 -0.189103 2.396220 -0.356061 1.505406 0.000031 36 H 10.452944 5.104984 9.738540 0.144632 1.022150 0.71787635E+01 0.68673302E+02 1.687320 1.576571 -1.044441 2.410660 0.997834 3.311517 9.186524 0.493128 1.298400 -0.705538 0.023337 -0.030823 0.000378 0.038663 -0.007244 -0.001025 0.000510 -0.000271 -0.026659 -0.008966 -0.002779 0.011745 1.732700 1.915081 -0.267581 0.112424 1.984669 -0.140299 1.298350 -0.000032 37 H 9.773986 8.823245 8.944459 0.125267 1.022239 0.71451648E+01 0.67238665E+02 1.596168 1.501994 -0.785048 2.516487 0.999727 3.123548 8.176657 0.549723 1.184010 -0.733087 0.012273 0.035091 -0.002387 0.037252 -0.000367 0.003292 -0.003978 -0.010052 -0.040036 -0.014592 0.002204 0.012388 1.635255 1.727297 0.348330 0.008219 1.936356 -0.106207 1.242112 -0.000102 38 H 7.496486 8.412069 8.542613 0.141199 1.160318 0.79043882E+01 0.76966701E+02 1.785514 1.612170 -1.219316 2.311161 0.996921 3.392063 9.298787 0.510137 1.233062 -0.719258 -0.023086 0.036402 -0.006046 0.043527 0.003549 0.002155 -0.003645 -0.029205 -0.024925 -0.012569 -0.007021 0.019590 1.896966 2.307792 -0.586516 0.261244 1.910267 -0.251191 1.472840 -0.000058 39 H 3.614659 2.732014 1.024806 0.154107 1.010431 0.65126501E+01 0.62046291E+02 1.794251 1.581413 -1.375912 2.245444 0.994000 3.695206 10.929344 0.446462 1.440005 -0.673734 -0.015328 0.017774 -0.030891 0.038796 -0.002885 -0.000984 0.003794 -0.005746 0.005640 -0.005070 -0.001378 0.006448 1.939552 1.548667 -0.218823 0.324460 1.699895 -0.413762 2.570095 -0.000053 40 H 3.345442 3.994035 2.812929 0.126999 1.016978 0.70088709E+01 0.67727110E+02 1.768267 1.616194 -1.406486 2.216127 0.993147 3.819415 11.222717 0.453546 1.397559 -0.681637 -0.016943 0.027199 -0.006896 0.032778 -0.003487 0.002662 0.003005 -0.005606 0.011468 -0.007608 0.001886 0.005723 1.858480 1.503007 -0.471230 0.020755 2.328183 0.057328 1.744250 -0.000043 41 H 4.915985 1.284739 5.298996 0.155773 1.019856 0.72638609E+01 0.69414064E+02 1.669189 1.576575 -0.905543 2.483591 0.999414 3.160796 8.649979 0.499497 1.283196 -0.710456 0.009064 -0.011090 0.038830 0.041387 -0.006036 0.001740 -0.003754 -0.015797 0.022601 -0.013717 0.002690 0.011027 1.703150 1.397222 -0.101518 0.187751 1.550017 -0.129555 2.162210 -0.000209 42 H 10.302062 11.232589 3.164785 0.135097 1.266866 0.94854847E+01 0.96722224E+02 1.916095 1.789440 -1.196304 2.333701 0.995795 3.445134 9.681663 0.474497 1.265919 -0.714159 0.024099 -0.042859 0.004584 0.049383 -0.011833 0.007342 -0.009712 -0.018884 -0.000858 -0.015538 -0.006244 0.021783 1.981133 1.776644 -0.468356 -0.000135 2.498213 0.063647 1.668543 -0.000083 43 H 14.858657 6.589854 5.996941 0.141249 1.135152 0.83865872E+01 0.82608070E+02 1.763862 1.670627 -0.964781 2.446792 0.998733 3.208136 8.750973 0.498269 1.247972 -0.719459 -0.040219 0.029128 -0.012328 0.051166 -0.019732 0.009659 -0.002155 0.009012 0.014888 -0.023432 0.001026 0.022406 1.799092 1.768243 -0.473437 0.066729 2.086645 -0.003672 1.542390 0.000076 44 H 15.377676 5.168009 4.172287 0.148162 0.991383 0.68663571E+01 0.65725707E+02 1.710420 1.580413 -1.414957 2.228180 0.993580 3.628104 10.461714 0.469084 1.364100 -0.688747 -0.011307 0.009933 -0.035418 0.038483 -0.004186 -0.001312 0.003916 -0.005377 -0.003402 -0.004681 -0.002792 0.007473 1.787907 1.382116 -0.116801 0.219405 1.543275 0.097778 2.438329 0.000086 45 H 5.280620 2.830490 6.760258 0.149066 1.012896 0.73657650E+01 0.71739402E+02 1.748646 1.652612 -1.166787 2.353084 0.995923 3.524288 10.243774 0.452284 1.390449 -0.685605 0.029872 -0.026867 0.003604 0.040338 -0.008024 0.000052 0.005295 -0.005709 0.000105 -0.009640 -0.000735 0.010376 1.782680 1.742077 -0.434450 0.182517 1.950148 -0.002145 1.655815 -0.000028 46 H 4.591786 4.480087 8.563762 0.143766 1.187278 0.83672205E+01 0.84310512E+02 1.948505 1.758540 -1.450911 2.206321 0.993195 3.810710 11.344340 0.438582 1.385972 -0.684707 0.011783 -0.013021 0.041067 0.044664 -0.008283 0.001227 -0.007320 -0.008277 -0.005723 -0.009744 -0.003633 0.013378 2.094016 1.682850 -0.036611 0.441251 1.649812 0.037256 2.949387 -0.000174 47 H 16.794236 10.492142 19.082924 0.132829 0.995036 0.67707251E+01 0.65236672E+02 1.781961 1.618678 -1.445829 2.203982 0.993771 3.854519 11.523739 0.438059 1.451165 -0.671384 0.039833 -0.002510 -0.014742 0.042547 -0.000071 -0.009341 0.002385 0.005074 -0.027115 -0.013615 0.002155 0.011459 1.884642 2.596998 0.035450 -0.402241 1.551534 -0.027200 1.505394 0.000033 48 H 15.571120 8.422166 19.102151 0.144649 1.022131 0.71785649E+01 0.68670709E+02 1.687274 1.576530 -1.044450 2.410661 0.997834 3.311433 9.186149 0.493144 1.298369 -0.705544 0.018607 -0.033891 -0.000377 0.038665 -0.004929 0.000048 -0.001144 -0.010623 -0.026654 -0.008964 -0.002781 0.011745 1.732651 1.773509 -0.204266 -0.082151 2.126125 0.159914 1.298319 -0.000027 49 H 7.773201 7.526500 0.669104 0.125291 1.022173 0.71445511E+01 0.67231157E+02 1.596070 1.501906 -0.785004 2.516516 0.999727 3.123396 8.176039 0.549754 1.183973 -0.733096 -0.037045 0.003129 0.002389 0.037254 -0.003993 -0.002286 0.004629 0.006152 -0.040029 -0.014590 0.002203 0.012387 1.635151 2.161050 0.154181 -0.093582 1.502359 0.050871 1.242045 -0.000091 50 H 9.078642 9.437493 1.070951 0.141214 1.160251 0.79038054E+01 0.76959297E+02 1.785417 1.612090 -1.219259 2.311194 0.996921 3.391905 9.298127 0.510161 1.233030 -0.719265 -0.023802 0.035939 0.006049 0.043528 -0.008523 -0.002448 0.003456 0.024755 -0.024921 -0.012570 -0.007021 0.019591 1.896856 1.539203 -0.242673 -0.122592 2.678598 0.341023 1.472766 -0.000054 51 C 6.135931 4.039544 11.486286 0.013590 30.814652 0.33027804E+03 0.73125184E+04 8.898112 6.289098 -0.152973 1.993939 0.996943 26.013839 74.665285 0.616014 0.449085 -1.035259 -0.021089 0.000571 0.001986 0.021190 0.023590 -0.000728 -0.008664 -0.004781 -0.181174 -0.061217 0.006891 0.054326 10.873942 9.005323 -4.525750 1.597734 9.565009 -0.539497 14.051494 0.003986 52 C 6.736171 3.627473 12.536087 -0.127170 35.552173 0.38976301E+03 0.90061079E+04 9.686436 6.775248 -0.245579 1.918816 0.998623 28.827903 84.890805 0.600190 0.441653 -1.038225 -0.011593 -0.002452 0.007946 0.014267 0.046255 -0.006290 0.001281 -0.015339 -0.090480 -0.036711 -0.025360 0.062070 11.989049 8.616281 -3.709925 3.293045 8.817027 -1.164887 18.533840 -0.002375 53 C 6.561499 4.099806 13.799309 0.099707 35.946164 0.38572417E+03 0.87543228E+04 9.502436 6.552197 -0.013213 2.010568 0.999266 25.915196 71.937012 0.646595 0.417377 -1.069276 0.012042 -0.022642 -0.013517 0.028990 0.000835 -0.003313 0.003620 -0.023904 -0.028519 -0.012272 -0.004930 0.017202 12.272367 9.507682 -3.842429 4.676954 8.464569 -1.418891 18.844851 0.006109 54 C 5.675830 5.126374 14.066566 -0.197101 34.655048 0.48868823E+03 0.11772126E+05 9.182206 7.325556 0.251775 2.044313 0.999818 30.203740 86.499423 0.617451 0.411795 -1.072415 -0.015788 0.022745 0.006918 0.028538 0.000476 0.013921 0.000162 0.011453 0.067033 -0.016926 -0.011195 0.028121 10.495540 8.902901 -3.850841 2.519009 9.010318 -1.225734 13.573402 -0.006355 55 C 4.977267 5.611453 12.768735 -0.035307 28.830791 0.37509389E+03 0.85066783E+04 8.273971 6.525636 0.063089 2.021414 0.999206 27.429194 77.677537 0.634380 0.425733 -1.057375 0.005451 -0.004155 0.011713 0.013571 0.001498 0.006413 0.004026 0.016903 -0.068980 -0.024448 0.003323 0.021126 9.494836 7.552788 -3.206763 1.915846 8.517589 -0.592016 12.414131 0.010273 56 C 14.014944 13.217514 15.700872 -0.053899 31.495061 0.38273523E+03 0.86990766E+04 8.640723 6.501246 0.304500 2.089934 0.999814 27.593967 77.506842 0.650737 0.414120 -1.067743 -0.006300 -0.003704 0.033448 0.034237 0.002218 -0.008045 0.017880 -0.050019 0.075345 -0.039005 0.000878 0.038126 10.186294 7.869675 -2.564495 4.041233 8.598744 -0.077816 14.090463 0.002184 57 C 8.230043 2.454593 14.651071 -0.149723 39.833836 0.52124118E+03 0.12815113E+05 10.278246 7.734580 -0.069923 1.945241 0.998511 30.570251 89.692102 0.578837 0.430394 -1.056107 -0.012132 0.007779 -0.018413 0.023383 0.011529 0.005113 -0.002565 -0.021446 -0.078112 -0.027363 -0.001402 0.028765 12.265462 10.156473 -4.360396 5.069069 9.932471 -2.024814 16.707441 0.001145 58 C 7.339898 3.709902 15.018309 0.055410 40.205813 0.45465886E+03 0.10702728E+05 10.139109 7.059773 0.000899 1.996750 0.999178 27.147721 75.607625 0.632951 0.411081 -1.078274 -0.003136 -0.004476 0.000826 0.005527 -0.034221 -0.002715 0.001965 -0.019214 -0.062247 -0.025382 -0.020690 0.046073 13.173467 10.351736 -3.419805 6.890360 9.088085 -1.212341 20.080580 -0.001002 59 C 7.471966 4.353692 16.212313 -0.164020 38.877290 0.49930730E+03 0.12170851E+05 10.120180 7.552655 -0.089736 1.945790 0.998665 30.614999 90.070962 0.586530 0.428413 -1.055046 0.018885 0.016033 0.035379 0.043190 -0.005741 0.009474 -0.018676 0.024994 0.009388 -0.026028 0.001746 0.024281 12.199794 9.451706 -2.953844 5.409811 9.880670 -0.056354 17.267006 0.002653 60 C 8.313997 3.612525 17.287110 0.003994 33.296466 0.41194703E+03 0.96009406E+04 9.358091 7.006191 -0.243106 1.938124 0.996960 27.660511 80.416797 0.588139 0.446842 -1.040633 -0.001285 0.022188 -0.010842 0.024729 0.012289 -0.001626 -0.021706 -0.004614 -0.061141 -0.031605 0.001929 0.029676 11.275320 9.548376 -3.441553 4.086239 9.432333 0.112077 14.845250 0.000020 61 C 13.690019 8.744057 9.763535 0.032184 30.122090 0.34635198E+03 0.77501092E+04 8.784332 6.459562 -0.185053 1.982831 0.996264 26.043684 74.834170 0.605893 0.451772 -1.035041 -0.011965 -0.003362 0.008732 0.015189 -0.011250 0.002447 0.027197 0.007781 0.060904 -0.033525 -0.002040 0.035565 10.531889 14.985092 0.430565 0.644403 11.245375 -2.169539 5.365200 0.004173 62 C 12.277229 8.544243 9.667399 -0.141034 33.014822 0.39941235E+03 0.92188323E+04 9.065633 6.738750 0.117054 2.029617 0.999374 28.535777 82.025393 0.622419 0.426352 -1.055011 0.019948 0.024069 0.009147 0.032571 -0.016305 -0.006580 0.012078 0.016362 0.123821 -0.039484 -0.005364 0.044848 10.925306 16.636119 2.745765 0.493765 11.380974 -0.923316 4.758824 -0.000239 63 C 11.815002 7.348659 9.836598 0.092797 33.866560 0.35652930E+03 0.79210798E+04 9.144773 6.278393 0.014975 2.026961 0.999441 25.296697 69.105167 0.664942 0.414604 -1.072815 -0.013118 -0.014720 0.007547 0.021112 -0.004907 -0.007950 0.003544 -0.008395 -0.022891 -0.012749 0.000112 0.012637 12.217845 21.434405 3.132573 2.089485 10.127153 -0.663546 5.091978 0.003917 64 C 12.703582 6.407627 10.190377 -0.171724 33.821476 0.40558243E+03 0.93437431E+04 9.016261 6.657862 0.282447 2.063616 0.999768 28.789753 81.151934 0.648698 0.409847 -1.071571 0.014050 0.011215 -0.010038 0.020590 0.014158 -0.012370 0.009386 -0.041948 -0.000029 -0.032038 0.005452 0.026585 10.987337 18.920665 0.712259 1.741917 8.978225 -0.960678 5.063121 -0.001821 65 C 14.059920 6.612678 10.434562 0.002404 28.141156 0.31997167E+03 0.69760057E+04 8.141458 6.024128 0.079972 2.047738 0.999557 25.847656 71.841215 0.660545 0.425312 -1.057314 0.012220 -0.005407 -0.011147 0.017402 0.012039 0.000440 0.022573 -0.026830 0.031853 -0.025719 -0.007709 0.033428 9.776956 15.355766 -0.016154 1.317395 9.118409 -1.265231 4.856693 0.003943 66 C 18.306703 11.927640 17.354405 0.013579 30.814929 0.33028138E+03 0.73126075E+04 8.898136 6.289109 -0.152914 1.993954 0.996943 26.014022 74.665775 0.616017 0.449082 -1.035261 0.008103 0.019486 -0.001991 0.021197 0.013933 -0.008201 0.002874 0.038346 -0.181171 -0.061215 0.006901 0.054314 10.873976 6.097409 -3.224732 0.160071 12.472929 1.678747 14.051590 0.003992 67 C 18.437709 11.211451 16.304604 -0.127164 35.552199 0.38976272E+03 0.90061023E+04 9.686467 6.775261 -0.245630 1.918803 0.998623 28.827801 84.890594 0.600187 0.441655 -1.038224 0.006985 0.009578 -0.007950 0.014274 0.025113 -0.001402 -0.006259 0.079201 -0.090481 -0.036708 -0.025369 0.062076 11.989108 6.017537 -2.547207 0.281552 11.415758 3.481706 18.534027 -0.002366 68 C 18.077896 11.563790 15.041381 0.099741 35.945966 0.38572087E+03 0.87542301E+04 9.502408 6.552174 -0.013245 2.010559 0.999266 25.915064 71.936598 0.646595 0.417377 -1.069275 0.015760 -0.020234 0.013514 0.028990 -0.008351 0.001952 -0.004521 0.017195 -0.028542 -0.012295 -0.004917 0.017212 12.272340 5.773725 -2.171822 0.614871 12.198457 4.848633 18.844837 0.006106 69 C 17.502541 12.791478 14.774124 -0.197091 34.654427 0.48867941E+03 0.11771842E+05 9.182055 7.325466 0.251814 2.044330 0.999818 30.203415 86.497794 0.617459 0.411792 -1.072419 -0.014306 0.023699 -0.006927 0.028535 0.004584 0.005823 0.012652 -0.006931 0.067046 -0.016929 -0.011199 0.028128 10.495342 6.121247 -2.606309 -0.090100 11.791698 2.799847 13.573080 -0.006345 70 C 17.345047 13.627234 16.071955 -0.035304 28.830501 0.37509107E+03 0.85065738E+04 8.273828 6.525554 0.063167 2.021436 0.999206 27.429069 77.676264 0.634394 0.425725 -1.057383 0.001572 -0.006669 -0.011719 0.013575 0.007299 0.006297 0.004200 -0.009031 -0.068995 -0.024453 0.003328 0.021125 9.494643 5.965719 -2.496680 0.242034 10.104328 1.990475 12.413883 0.010258 71 C 6.711257 8.483863 13.139819 -0.053889 31.495017 0.38273432E+03 0.86990629E+04 8.640760 6.501270 0.304448 2.089919 0.999814 27.593923 77.507109 0.650730 0.414124 -1.067739 0.005953 0.004236 -0.033454 0.034242 -0.017164 0.013026 -0.014649 0.036641 0.075321 -0.039000 0.000884 0.038116 10.186339 6.565171 -1.980859 1.579376 9.903346 3.720668 14.090501 0.002182 72 C 18.898232 9.368839 14.189620 -0.149752 39.835275 0.52126394E+03 0.12815814E+05 10.278458 7.734724 -0.069864 1.945247 0.998512 30.571073 89.695046 0.578834 0.430391 -1.056108 -0.002149 0.014253 0.018405 0.023378 -0.000328 -0.000236 0.005704 0.031459 -0.078057 -0.027341 -0.001403 0.028744 12.265731 6.718982 -2.822454 0.221913 13.370401 5.454151 16.707810 0.001145 73 C 18.115908 10.694029 13.822382 0.055379 40.207004 0.45467432E+03 0.10703173E+05 10.139230 7.059841 0.000935 1.996753 0.999178 27.148313 75.609319 0.632956 0.411075 -1.078279 0.005370 0.001026 -0.000833 0.005531 -0.029983 0.000697 -0.003257 -0.038266 -0.062209 -0.025401 -0.020687 0.046088 13.173637 6.749217 -1.808001 1.707391 12.690833 6.784764 20.080862 -0.001013 74 C 17.474318 10.836397 12.628377 -0.164003 38.877080 0.49930396E+03 0.12170743E+05 10.120102 7.552601 -0.089700 1.945798 0.998666 30.615035 90.070807 0.586536 0.428410 -1.055049 -0.022346 -0.010696 -0.035379 0.043190 0.005492 -0.013167 0.016259 -0.025216 0.009362 -0.026012 0.001749 0.024262 12.199689 7.606789 -2.128425 2.157902 11.725454 4.961029 17.266823 0.002647 75 C 17.806979 9.765097 11.553581 0.003992 33.296739 0.41195114E+03 0.96010655E+04 9.358173 7.006258 -0.243145 1.938111 0.996960 27.660617 80.417373 0.588132 0.446846 -1.040630 -0.019732 0.010219 0.010843 0.024725 0.006465 -0.020478 0.007393 0.021389 -0.061142 -0.031612 0.001942 0.029670 11.275425 6.885842 -2.250282 1.771129 12.095050 3.684232 14.845382 -0.000020 76 C 10.927351 6.953523 19.077155 0.032216 30.120961 0.34633909E+03 0.77497353E+04 8.784078 6.459422 -0.185097 1.982828 0.996264 26.043033 74.831461 0.605904 0.451770 -1.035045 0.007956 0.009554 -0.008734 0.015194 -0.004598 0.025830 -0.008873 -0.021971 0.060939 -0.033535 -0.002040 0.035575 10.531507 12.189691 1.680880 -1.717160 14.039767 1.474190 5.365063 0.004168 77 C 11.686718 8.161522 19.173291 -0.140998 33.013173 0.39939150E+03 0.92182035E+04 9.065252 6.738526 0.117106 2.029645 0.999374 28.534940 82.021533 0.622438 0.426346 -1.055018 -0.030122 -0.008379 -0.009149 0.032577 -0.004764 0.008338 -0.010944 -0.035205 0.123867 -0.039486 -0.005379 0.044864 10.924745 14.303914 3.788553 -0.641148 13.711679 0.827734 4.758642 -0.000230 78 C 12.966824 8.095176 19.004092 0.092819 33.865085 0.35651844E+03 0.79207464E+04 9.144380 6.278227 0.015069 2.026993 0.999441 25.296260 69.102665 0.664965 0.414594 -1.072825 0.018795 0.005964 -0.007551 0.021114 -0.006400 -0.000012 -0.008704 -0.001722 -0.022865 -0.012744 0.000110 0.012635 12.217104 14.347865 6.302207 0.247582 17.211682 2.178116 5.091764 0.003911 79 C 13.462913 6.899763 18.650313 -0.171691 33.819067 0.40555464E+03 0.93428983E+04 9.015700 6.657555 0.282591 2.063672 0.999768 28.788673 81.146739 0.648728 0.409837 -1.071582 -0.015976 -0.008247 0.010027 0.020586 -0.006204 0.003515 -0.015126 0.049056 0.000021 -0.032039 0.005465 0.026574 10.986492 11.166754 4.180547 -0.165545 16.729891 1.982186 5.062832 -0.001811 80 C 12.721820 5.745432 18.406129 0.002435 28.139350 0.31995167E+03 0.69754223E+04 8.140957 6.023839 0.080065 2.047775 0.999557 25.846742 71.836625 0.660581 0.425298 -1.057328 -0.000049 -0.013357 0.011138 0.017391 -0.001980 0.020783 -0.008818 0.035842 0.031887 -0.025728 -0.007704 0.033432 9.776228 10.146020 2.314068 -0.616888 14.326246 1.719082 4.856417 0.003940 81 C 16.023393 10.322313 7.740841 0.013588 30.814702 0.33027862E+03 0.73125349E+04 8.898122 6.289104 -0.152972 1.993938 0.996943 26.013867 74.665395 0.616013 0.449085 -1.035259 0.021088 -0.000571 -0.001986 0.021189 0.023590 -0.000728 -0.008663 -0.004781 -0.181174 -0.061217 0.006891 0.054326 10.873956 9.005333 -4.525756 1.597736 9.565020 -0.539498 14.051513 0.003986 82 C 15.423153 10.734384 6.691040 -0.127171 35.552168 0.38976288E+03 0.90061039E+04 9.686435 6.775246 -0.245576 1.918816 0.998623 28.827903 84.890795 0.600190 0.441653 -1.038225 0.011592 0.002452 -0.007946 0.014267 0.046255 -0.006290 0.001281 -0.015339 -0.090480 -0.036710 -0.025360 0.062070 11.989048 8.616279 -3.709923 3.293046 8.817024 -1.164888 18.533842 -0.002375 83 C 15.597825 10.262051 5.427818 0.099707 35.946138 0.38572374E+03 0.87543117E+04 9.502437 6.552197 -0.013220 2.010566 0.999266 25.915177 71.936980 0.646594 0.417377 -1.069275 -0.012042 0.022642 0.013517 0.028990 0.000836 -0.003313 0.003620 -0.023904 -0.028520 -0.012272 -0.004930 0.017202 12.272371 9.507683 -3.842429 4.676958 8.464569 -1.418893 18.844860 0.006110 84 C 16.483494 9.235483 5.160561 -0.197102 34.655058 0.48868834E+03 0.11772131E+05 9.182216 7.325563 0.251770 2.044311 0.999818 30.203731 86.499451 0.617450 0.411795 -1.072415 0.015787 -0.022745 -0.006918 0.028539 0.000477 0.013922 0.000162 0.011453 0.067031 -0.016926 -0.011195 0.028121 10.495553 8.902912 -3.850846 2.519015 9.010328 -1.225738 13.573419 -0.006353 85 C 17.182057 8.750404 6.458392 -0.035306 28.830759 0.37509331E+03 0.85066621E+04 8.273966 6.525631 0.063089 2.021414 0.999206 27.429171 77.677464 0.634380 0.425733 -1.057375 -0.005451 0.004154 -0.011713 0.013571 0.001499 0.006413 0.004026 0.016903 -0.068981 -0.024449 0.003323 0.021126 9.494831 7.552784 -3.206762 1.915844 8.517584 -0.592015 12.414125 0.010273 86 C 8.144380 1.144343 3.526255 -0.053899 31.495028 0.38273478E+03 0.86990640E+04 8.640718 6.501243 0.304496 2.089933 0.999814 27.593949 77.506790 0.650737 0.414120 -1.067743 0.006299 0.003703 -0.033448 0.034237 0.002218 -0.008045 0.017880 -0.050018 0.075345 -0.039004 0.000878 0.038126 10.186287 7.869671 -2.564496 4.041228 8.598743 -0.077817 14.090447 0.002184 87 C 13.929281 11.907264 4.576056 -0.149724 39.833811 0.52124086E+03 0.12815103E+05 10.278240 7.734577 -0.069919 1.945242 0.998511 30.570242 89.692050 0.578837 0.430394 -1.056107 0.012132 -0.007779 0.018414 0.023383 0.011528 0.005113 -0.002565 -0.021446 -0.078111 -0.027363 -0.001402 0.028765 12.265454 10.156469 -4.360396 5.069066 9.932468 -2.024815 16.707425 0.001145 88 C 14.819426 10.651955 4.208818 0.055410 40.205794 0.45465849E+03 0.10702719E+05 10.139114 7.059775 0.000892 1.996748 0.999178 27.147703 75.607609 0.632950 0.411081 -1.078273 0.003136 0.004476 -0.000825 0.005527 -0.034221 -0.002715 0.001964 -0.019214 -0.062248 -0.025382 -0.020690 0.046072 13.173475 10.351743 -3.419808 6.890367 9.088089 -1.212346 20.080594 -0.001001 89 C 14.687358 10.008165 3.014814 -0.164022 38.877352 0.49930817E+03 0.12170879E+05 10.120197 7.552667 -0.089739 1.945788 0.998665 30.615018 90.071078 0.586529 0.428414 -1.055046 -0.018886 -0.016033 -0.035379 0.043191 -0.005741 0.009474 -0.018677 0.024995 0.009386 -0.026028 0.001747 0.024281 12.199817 9.451724 -2.953848 5.409827 9.880683 -0.056358 17.267045 0.002654 90 C 13.845327 10.749332 1.940017 0.003993 33.296490 0.41194735E+03 0.96009500E+04 9.358096 7.006194 -0.243103 1.938125 0.996960 27.660525 80.416848 0.588139 0.446842 -1.040633 0.001285 -0.022189 0.010842 0.024730 0.012289 -0.001626 -0.021706 -0.004613 -0.061139 -0.031605 0.001929 0.029676 11.275326 9.548382 -3.441556 4.086243 9.432337 0.112075 14.845259 0.000020 91 C 8.469305 5.617800 9.463592 0.032184 30.122126 0.34635246E+03 0.77501227E+04 8.784338 6.459565 -0.185053 1.982831 0.996264 26.043707 74.834249 0.605893 0.451772 -1.035041 0.011965 0.003362 -0.008734 0.015190 -0.011250 0.002447 0.027197 0.007780 0.060903 -0.033525 -0.002040 0.035565 10.531897 14.985103 0.430566 0.644403 11.245384 -2.169541 5.365203 0.004173 92 C 9.882095 5.817614 9.559728 -0.141034 33.014836 0.39941252E+03 0.92188373E+04 9.065635 6.738751 0.117053 2.029617 0.999374 28.535785 82.025423 0.622419 0.426352 -1.055011 -0.019948 -0.024069 -0.009148 0.032572 -0.016305 -0.006580 0.012078 0.016362 0.123820 -0.039484 -0.005364 0.044848 10.925309 16.636126 2.745767 0.493765 11.380977 -0.923317 4.758825 -0.000239 93 C 10.344322 7.013198 9.390529 0.092797 33.866559 0.35652928E+03 0.79210791E+04 9.144772 6.278393 0.014975 2.026961 0.999441 25.296696 69.105162 0.664942 0.414604 -1.072815 0.013118 0.014719 -0.007548 0.021112 -0.004907 -0.007950 0.003544 -0.008395 -0.022891 -0.012749 0.000112 0.012637 12.217845 21.434404 3.132573 2.089485 10.127153 -0.663547 5.091978 0.003917 94 C 9.455742 7.954230 9.036750 -0.171723 33.821447 0.40558209E+03 0.93437327E+04 9.016254 6.657858 0.282450 2.063617 0.999768 28.789739 81.151869 0.648698 0.409847 -1.071571 -0.014050 -0.011215 0.010036 0.020589 0.014158 -0.012370 0.009386 -0.041948 -0.000029 -0.032037 0.005452 0.026585 10.987327 18.920645 0.712256 1.741915 8.978219 -0.960678 5.063117 -0.001821 95 C 8.099404 7.749179 8.792565 0.002404 28.141126 0.31997129E+03 0.69759951E+04 8.141452 6.024124 0.079974 2.047739 0.999557 25.847637 71.841140 0.660546 0.425312 -1.057314 -0.012220 0.005407 0.011146 0.017401 0.012039 0.000440 0.022573 -0.026829 0.031854 -0.025719 -0.007709 0.033428 9.776948 15.355751 -0.016157 1.317394 9.118403 -1.265230 4.856690 0.003943 96 C 3.852621 2.434217 1.872722 0.013577 30.814992 0.33028212E+03 0.73126286E+04 8.898149 6.289117 -0.152914 1.993953 0.996944 26.014057 74.665917 0.616016 0.449082 -1.035261 -0.008103 -0.019485 0.001991 0.021196 0.013933 -0.008201 0.002874 0.038346 -0.181170 -0.061215 0.006900 0.054315 10.873994 6.097419 -3.224738 0.160071 12.472949 1.678751 14.051614 0.003993 97 C 3.721615 3.150406 2.922523 -0.127165 35.552193 0.38976259E+03 0.90060982E+04 9.686464 6.775260 -0.245628 1.918803 0.998623 28.827802 84.890586 0.600187 0.441655 -1.038224 -0.006984 -0.009579 0.007950 0.014273 0.025112 -0.001402 -0.006259 0.079200 -0.090482 -0.036707 -0.025368 0.062076 11.989105 6.017536 -2.547206 0.281552 11.415754 3.481706 18.534025 -0.002367 98 C 4.081428 2.798067 4.185746 0.099740 35.945948 0.38572053E+03 0.87542217E+04 9.502412 6.552176 -0.013251 2.010557 0.999266 25.915048 71.936582 0.646594 0.417378 -1.069275 -0.015760 0.020234 -0.013513 0.028990 -0.008351 0.001952 -0.004521 0.017196 -0.028542 -0.012295 -0.004917 0.017212 12.272346 5.773728 -2.171822 0.614871 12.198461 4.848639 18.844850 0.006108 99 C 4.656783 1.570379 4.453003 -0.197092 34.654439 0.48867952E+03 0.11771848E+05 9.182067 7.325474 0.251807 2.044327 0.999818 30.203407 86.497834 0.617457 0.411793 -1.072418 0.014307 -0.023699 0.006927 0.028536 0.004585 0.005823 0.012651 -0.006928 0.067044 -0.016929 -0.011198 0.028127 10.495357 6.121254 -2.606313 -0.090102 11.791714 2.799855 13.573101 -0.006343 100 C 4.814277 0.734623 3.155172 -0.035304 28.830487 0.37509076E+03 0.85065657E+04 8.273829 6.525553 0.063165 2.021435 0.999206 27.429056 77.676244 0.634393 0.425725 -1.057382 -0.001571 0.006670 0.011719 0.013575 0.007299 0.006297 0.004200 -0.009030 -0.068996 -0.024453 0.003328 0.021125 9.494645 5.965719 -2.496681 0.242034 10.104330 1.990475 12.413886 0.010258 101 C 15.448067 5.877994 6.087308 -0.053889 31.494987 0.38273392E+03 0.86990517E+04 8.640755 6.501267 0.304445 2.089918 0.999814 27.593907 77.507056 0.650730 0.414124 -1.067739 -0.005952 -0.004236 0.033453 0.034241 -0.017164 0.013026 -0.014649 0.036640 0.075321 -0.039000 0.000884 0.038116 10.186333 6.565168 -1.980860 1.579374 9.903343 3.720664 14.090487 0.002181 102 C 3.261092 4.993018 5.037507 -0.149753 39.835233 0.52126336E+03 0.12815795E+05 10.278448 7.734718 -0.069859 1.945248 0.998512 30.571056 89.694953 0.578835 0.430391 -1.056108 0.002150 -0.014252 -0.018406 0.023378 -0.000328 -0.000237 0.005704 0.031458 -0.078057 -0.027341 -0.001403 0.028744 12.265718 6.718976 -2.822452 0.221911 13.370390 5.454145 16.707787 0.001146 103 C 4.043416 3.667828 5.404745 0.055379 40.206968 0.45467373E+03 0.10703157E+05 10.139232 7.059841 0.000928 1.996752 0.999178 27.148288 75.609274 0.632955 0.411075 -1.078278 -0.005370 -0.001026 0.000833 0.005530 -0.029982 0.000696 -0.003257 -0.038265 -0.062210 -0.025400 -0.020687 0.046088 13.173641 6.749217 -1.808001 1.707389 12.690838 6.784771 20.080869 -0.001011 104 C 4.685006 3.525460 6.598750 -0.164006 38.877140 0.49930481E+03 0.12170770E+05 10.120121 7.552614 -0.089703 1.945797 0.998666 30.615048 90.070910 0.586535 0.428410 -1.055048 0.022347 0.010696 0.035379 0.043191 0.005493 -0.013168 0.016259 -0.025216 0.009361 -0.026013 0.001750 0.024262 12.199714 7.606800 -2.128425 2.157904 11.725477 4.961047 17.266865 0.002648 105 C 4.352345 4.596760 7.673546 0.003991 33.296739 0.41195110E+03 0.96010642E+04 9.358173 7.006257 -0.243143 1.938112 0.996960 27.660620 80.417377 0.588132 0.446846 -1.040631 0.019732 -0.010219 -0.010844 0.024726 0.006465 -0.020478 0.007392 0.021388 -0.061141 -0.031611 0.001941 0.029670 11.275425 6.885842 -2.250283 1.771128 12.095051 3.684234 14.845382 -0.000020 106 C 11.231973 7.408334 0.149972 0.032216 30.121005 0.34633966E+03 0.77497510E+04 8.784085 6.459426 -0.185096 1.982828 0.996264 26.043062 74.831557 0.605904 0.451769 -1.035045 -0.007955 -0.009555 0.008735 0.015195 -0.004598 0.025829 -0.008873 -0.021971 0.060937 -0.033535 -0.002040 0.035575 10.531515 12.189703 1.680882 -1.717162 14.039777 1.474191 5.365066 0.004168 107 C 10.472606 6.200335 0.053836 -0.140997 33.013181 0.39939157E+03 0.92182054E+04 9.065254 6.738526 0.117105 2.029645 0.999374 28.534945 82.021553 0.622438 0.426346 -1.055018 0.030122 0.008379 0.009151 0.032577 -0.004764 0.008338 -0.010944 -0.035206 0.123866 -0.039486 -0.005378 0.044864 10.924747 14.303918 3.788556 -0.641148 13.711681 0.827733 4.758643 -0.000230 108 C 9.192500 6.266681 0.223035 0.092817 33.865102 0.35651863E+03 0.79207516E+04 9.144384 6.278229 0.015068 2.026992 0.999441 25.296267 69.102690 0.664965 0.414594 -1.072825 -0.018795 -0.005965 0.007552 0.021115 -0.006400 -0.000012 -0.008704 -0.001722 -0.022865 -0.012744 0.000110 0.012635 12.217109 14.347872 6.302210 0.247582 17.211690 2.178117 5.091766 0.003911 109 C 8.696411 7.462094 0.576814 -0.171691 33.819027 0.40555414E+03 0.93428832E+04 9.015691 6.657550 0.282593 2.063673 0.999768 28.788655 81.146657 0.648728 0.409837 -1.071582 0.015976 0.008247 -0.010025 0.020585 -0.006204 0.003514 -0.015126 0.049056 0.000021 -0.032039 0.005465 0.026574 10.986480 11.166742 4.180539 -0.165546 16.729870 1.982184 5.062827 -0.001811 110 C 9.437504 8.616425 0.820998 0.002435 28.139318 0.31995125E+03 0.69754105E+04 8.140951 6.023835 0.080066 2.047776 0.999557 25.846721 71.836546 0.660582 0.425298 -1.057328 0.000049 0.013357 -0.011136 0.017390 -0.001980 0.020783 -0.008818 0.035842 0.031889 -0.025729 -0.007703 0.033432 9.776220 10.146011 2.314063 -0.616888 14.326235 1.719082 4.856414 0.003940 111 N 5.232185 4.999702 11.713166 0.344114 22.871443 0.24597448E+03 0.49341896E+04 6.744423 5.035191 0.025594 2.116820 0.998414 20.569027 51.785729 0.789964 0.386521 -1.102051 -0.031403 0.005585 -0.056856 0.065192 -0.026578 0.024753 -0.008906 0.010656 0.052826 -0.037660 -0.005577 0.043236 8.047252 7.310340 -3.501355 1.409904 7.441740 -0.111635 9.389675 -0.003417 112 N 14.104648 13.927147 16.881418 0.334355 23.295463 0.25759461E+03 0.52194503E+04 6.770555 5.136201 0.081980 2.140695 0.999293 20.740167 52.223770 0.787118 0.384042 -1.105477 0.035552 -0.043217 0.040774 0.069240 -0.028960 0.032913 0.002049 -0.020694 0.090648 -0.055533 0.007641 0.047891 7.949268 6.557319 -2.166911 2.391446 7.097821 1.105227 10.192663 0.001581 113 N 14.348140 7.809698 10.267286 0.350053 21.235386 0.22807582E+03 0.45038851E+04 6.432115 4.871459 0.004200 2.118963 0.999222 20.313780 51.274591 0.794928 0.390185 -1.095954 0.061183 0.011374 0.006412 0.062561 0.015222 0.006974 0.001262 0.052084 -0.078526 -0.026923 -0.017040 0.043963 7.527330 10.153145 -0.162047 1.103121 8.369643 -1.269712 4.059202 0.000254 114 N 17.799349 13.144708 17.127525 0.344115 22.871396 0.24597433E+03 0.49341815E+04 6.744393 5.035177 0.025630 2.116831 0.998414 20.569008 51.785501 0.789968 0.386519 -1.102053 0.007736 0.030955 0.056861 0.065201 -0.013743 0.001988 0.026244 -0.046744 0.052857 -0.037675 -0.005577 0.043252 8.047205 4.809303 -2.382372 0.473889 9.942684 1.332557 9.389627 -0.003401 115 N 6.026864 8.691790 11.959273 0.334361 23.295261 0.25759225E+03 0.52193901E+04 6.770522 5.136181 0.081984 2.140703 0.999293 20.740019 52.223325 0.787118 0.384042 -1.105477 0.024918 -0.050092 -0.040770 0.069227 -0.027004 0.015316 0.029195 -0.029368 0.090650 -0.055519 0.007640 0.047879 7.949230 5.392075 -1.645563 1.985504 8.262993 1.731553 10.192623 0.001581 116 N 11.511466 5.971198 18.573405 0.350056 21.235206 0.22807496E+03 0.45038534E+04 6.432034 4.871426 0.004286 2.118991 0.999222 20.313662 51.273818 0.794938 0.390181 -1.095960 -0.035373 -0.051204 -0.006416 0.062564 0.029564 0.004002 0.005854 -0.012003 -0.078521 -0.026922 -0.017043 0.043965 7.527186 8.546143 0.556771 -0.708495 9.976260 1.525445 4.059156 0.000247 117 N 16.927139 9.362155 7.513961 0.344114 22.871437 0.24597436E+03 0.49341870E+04 6.744424 5.035191 0.025590 2.116819 0.998414 20.569022 51.785728 0.789963 0.386521 -1.102051 0.031404 -0.005585 0.056856 0.065192 -0.026578 0.024753 -0.008907 0.010657 0.052826 -0.037660 -0.005577 0.043237 8.047253 7.310341 -3.501356 1.409904 7.441742 -0.111635 9.389678 -0.003417 118 N 8.054676 0.434710 2.345709 0.334354 23.295445 0.25759439E+03 0.52194447E+04 6.770552 5.136199 0.081982 2.140696 0.999293 20.740156 52.223738 0.787118 0.384042 -1.105477 -0.035553 0.043216 -0.040773 0.069240 -0.028959 0.032913 0.002049 -0.020694 0.090646 -0.055532 0.007641 0.047891 7.949264 6.557317 -2.166911 2.391445 7.097819 1.105225 10.192656 0.001581 119 N 7.811184 6.552159 8.959841 0.350053 21.235381 0.22807577E+03 0.45038836E+04 6.432113 4.871458 0.004204 2.118964 0.999222 20.313776 51.274571 0.794929 0.390184 -1.095955 -0.061183 -0.011374 -0.006413 0.062561 0.015222 0.006974 0.001262 0.052084 -0.078526 -0.026923 -0.017040 0.043963 7.527328 10.153141 -0.162049 1.103122 8.369641 -1.269712 4.059202 0.000254 120 N 4.359975 1.217149 2.099602 0.344115 22.871382 0.24597410E+03 0.49341761E+04 6.744394 5.035177 0.025625 2.116830 0.998414 20.568998 51.785495 0.789968 0.386520 -1.102053 -0.007736 -0.030955 -0.056861 0.065202 -0.013743 0.001987 0.026244 -0.046744 0.052857 -0.037675 -0.005578 0.043253 8.047206 4.809304 -2.382372 0.473890 9.942685 1.332557 9.389630 -0.003399 121 N 16.132460 5.670067 7.267854 0.334361 23.295250 0.25759211E+03 0.52193868E+04 6.770521 5.136181 0.081985 2.140703 0.999293 20.740012 52.223307 0.787118 0.384043 -1.105477 -0.024918 0.050093 0.040769 0.069227 -0.027004 0.015315 0.029195 -0.029368 0.090649 -0.055519 0.007640 0.047879 7.949229 5.392074 -1.645563 1.985503 8.262993 1.731553 10.192619 0.001583 122 N 10.647858 8.390659 0.653722 0.350056 21.235197 0.22807485E+03 0.45038504E+04 6.432032 4.871425 0.004290 2.118993 0.999222 20.313655 51.273788 0.794939 0.390181 -1.095960 0.035373 0.051204 0.006417 0.062564 0.029564 0.004002 0.005854 -0.012004 -0.078520 -0.026922 -0.017043 0.043965 7.527183 8.546139 0.556769 -0.708495 9.976257 1.525445 4.059155 0.000247 123 O 4.438164 5.374655 10.607606 -0.539300 40.008345 0.58891014E+03 0.14408600E+05 9.344347 7.489560 0.448299 2.177117 0.998496 28.039073 73.110341 0.700872 0.357186 -1.146342 0.035285 -0.010743 0.029184 0.047034 -0.021184 0.146512 -0.079997 0.084800 0.255844 -0.137676 -0.077280 0.214956 11.439835 10.504252 -2.437727 5.222139 8.462784 -3.703732 15.352468 0.029476 124 O 14.921734 13.333893 17.802397 -0.501519 41.611362 0.63948496E+03 0.16007490E+05 9.664390 7.916423 0.265238 2.133493 0.996465 27.851473 73.995896 0.665816 0.367501 -1.135660 -0.049955 0.048680 -0.021527 0.072998 -0.057680 0.121149 -0.078107 0.077805 0.096866 -0.105233 -0.081900 0.187133 11.498057 10.726990 -1.938340 5.698065 8.951296 -2.326579 14.815884 0.038649 125 O 15.744780 8.126127 10.492243 -0.563421 44.456982 0.68564993E+03 0.17468986E+05 10.109607 8.174561 0.382945 2.143182 0.998008 29.195828 78.317206 0.657784 0.365475 -1.136957 -0.046701 -0.018091 -0.033609 0.060315 0.064658 0.036276 0.043729 0.301378 -0.293543 -0.145206 -0.073968 0.219174 12.258268 21.089485 0.927336 2.003353 7.907291 0.973927 7.778027 0.037586 126 O 17.781364 14.022623 18.233085 -0.539301 40.007955 0.58890448E+03 0.14408417E+05 9.344258 7.489505 0.448301 2.177120 0.998496 28.039100 73.110133 0.700877 0.357185 -1.146344 -0.004571 -0.036614 -0.029198 0.047053 0.017485 -0.013184 0.166396 -0.088084 0.255840 -0.137663 -0.077278 0.214941 11.439692 6.985725 -0.863562 -1.248087 11.981062 6.279291 15.352291 0.029501 127 O 6.234697 7.703668 11.038294 -0.501486 41.609491 0.63945078E+03 0.16006424E+05 9.664134 7.916231 0.265303 2.133525 0.996465 27.850673 73.993324 0.665822 0.367503 -1.135658 -0.024054 0.065473 0.021490 0.072987 -0.009414 -0.021851 0.142486 -0.137863 0.096867 -0.105264 -0.081872 0.187136 11.497747 7.802140 -0.629795 0.203295 11.875627 6.151183 14.815473 0.038653 128 O 10.652248 4.825565 18.348447 -0.563380 44.454570 0.68561125E+03 0.17467739E+05 10.109217 8.174327 0.382909 2.143182 0.998008 29.195193 78.314695 0.657794 0.365475 -1.136959 0.035569 0.035258 0.033596 0.060308 0.155432 0.054735 0.015238 -0.104439 -0.293524 -0.145214 -0.073948 0.219162 12.257650 10.796744 5.531668 1.707076 18.198448 1.430826 7.777757 0.037597 129 O 17.721160 8.987202 8.619521 -0.539302 40.008431 0.58891170E+03 0.14408648E+05 9.344360 7.489569 0.448300 2.177117 0.998496 28.039110 73.110465 0.700871 0.357186 -1.146342 -0.035286 0.010743 -0.029186 0.047035 -0.021184 0.146512 -0.079997 0.084799 0.255844 -0.137676 -0.077280 0.214956 11.439851 10.504264 -2.437730 5.222146 8.462798 -3.703740 15.352491 0.029476 130 O 7.237590 1.027964 1.424730 -0.501520 41.611316 0.63948417E+03 0.16007465E+05 9.664382 7.916417 0.265241 2.133494 0.996465 27.851459 73.995835 0.665816 0.367501 -1.135660 0.049954 -0.048680 0.021529 0.072997 -0.057680 0.121149 -0.078107 0.077804 0.096866 -0.105232 -0.081900 0.187133 11.498046 10.726982 -1.938339 5.698059 8.951288 -2.326579 14.815869 0.038649 131 O 6.414544 6.235730 8.734884 -0.563419 44.456862 0.68564769E+03 0.17468914E+05 10.109589 8.174548 0.382947 2.143184 0.998008 29.195785 78.317049 0.657784 0.365475 -1.136957 0.046701 0.018092 0.033607 0.060313 0.064657 0.036276 0.043729 0.301379 -0.293543 -0.145206 -0.073968 0.219174 12.258245 21.089443 0.927330 2.003351 7.907278 0.973925 7.778013 0.037586 132 O 4.377960 0.339234 0.994042 -0.539303 40.008086 0.58890678E+03 0.14408488E+05 9.344278 7.489519 0.448303 2.177119 0.998496 28.039150 73.110304 0.700877 0.357184 -1.146344 0.004572 0.036615 0.029200 0.047055 0.017485 -0.013185 0.166395 -0.088084 0.255839 -0.137663 -0.077278 0.214940 11.439718 6.985739 -0.863565 -1.248092 11.981088 6.279308 15.352328 0.029501 133 O 15.924627 6.658189 8.188833 -0.501487 41.609461 0.63945026E+03 0.16006407E+05 9.664127 7.916226 0.265306 2.133526 0.996465 27.850666 73.993287 0.665822 0.367503 -1.135658 0.024054 -0.065472 -0.021491 0.072987 -0.009415 -0.021851 0.142486 -0.137863 0.096867 -0.105264 -0.081873 0.187136 11.497739 7.802135 -0.629793 0.203294 11.875622 6.151180 14.815460 0.038653 134 O 11.507076 9.536292 0.878680 -0.563378 44.454443 0.68560892E+03 0.17467664E+05 10.109198 8.174313 0.382911 2.143183 0.998008 29.195147 78.314529 0.657795 0.365475 -1.136959 -0.035569 -0.035258 -0.033594 0.060306 0.155432 0.054735 0.015238 -0.104439 -0.293523 -0.145214 -0.073948 0.219162 12.257625 10.796721 5.531653 1.707073 18.198411 1.430825 7.777744 0.037597 135 O 15.215190 12.065060 9.703931 -0.624850 41.700752 0.67944805E+03 0.17320630E+05 9.773357 8.209660 0.314836 2.113369 0.998250 29.859787 80.864466 0.645912 0.371985 -1.128752 0.006874 0.016073 -0.075866 0.077854 -0.020838 -0.086807 0.048187 -0.055363 0.233955 -0.107365 -0.029827 0.137191 11.056722 9.764392 -4.114859 -2.521201 12.485001 4.456726 10.920773 0.000258 136 O 13.299845 11.997990 11.676634 -0.546587 28.867518 0.51997217E+03 0.12344557E+05 7.354167 7.013666 0.723844 2.257762 0.999061 28.157163 72.560822 0.727226 0.354765 -1.147130 -0.081175 -0.029453 0.006700 0.086613 0.060110 -0.073933 -0.048075 0.051978 0.043692 -0.072776 -0.054456 0.127232 7.448565 6.259009 0.402567 -1.507180 7.418347 -0.504312 8.668338 0.000040 137 O 9.601742 2.861028 10.772959 -0.559031 35.022020 0.59774393E+03 0.14754998E+05 8.609860 7.691661 0.247166 2.106492 0.997232 28.689165 76.411398 0.668537 0.371156 -1.129572 0.007902 0.029609 -0.068949 0.075453 0.025899 -0.019512 -0.040861 -0.108938 -0.142694 -0.064326 -0.033269 0.097595 9.307902 6.645382 0.905891 0.151487 14.425458 1.000025 6.852867 0.000022 138 O 6.944134 2.296797 9.523196 -0.624850 41.700738 0.67944797E+03 0.17320627E+05 9.773354 8.209658 0.314838 2.113370 0.998250 29.859788 80.864463 0.645912 0.371985 -1.128752 -0.006874 -0.016074 0.075864 0.077852 -0.020838 -0.086806 0.048187 -0.055362 0.233956 -0.107364 -0.029827 0.137191 11.056716 9.764389 -4.114855 -2.521197 12.484992 4.456720 10.920767 0.000258 139 O 8.859479 2.363867 7.550493 -0.546585 28.867371 0.51996878E+03 0.12344455E+05 7.354138 7.013640 0.723852 2.257765 0.999061 28.157108 72.560595 0.727228 0.354765 -1.147130 0.081175 0.029453 -0.006702 0.086612 0.060109 -0.073932 -0.048075 0.051979 0.043694 -0.072776 -0.054456 0.127232 7.448534 6.258986 0.402564 -1.507171 7.418317 -0.504309 8.668301 0.000040 140 O 12.557582 11.500829 8.454168 -0.559030 35.021865 0.59774073E+03 0.14754898E+05 8.609833 7.691639 0.247174 2.106496 0.997232 28.689107 76.411169 0.668539 0.371156 -1.129572 -0.007902 -0.029610 0.068947 0.075451 0.025898 -0.019511 -0.040861 -0.108938 -0.142693 -0.064325 -0.033269 0.097595 9.307870 6.645362 0.905887 0.151487 14.425401 1.000022 6.852847 0.000022 141 O 7.273050 6.917616 19.136760 -0.624894 41.703777 0.67950613E+03 0.17322495E+05 9.773836 8.210020 0.314810 2.113343 0.998251 29.860843 80.868434 0.645896 0.371986 -1.128751 -0.017491 0.000305 0.075870 0.077860 -0.034530 0.008537 -0.098929 0.005844 0.233999 -0.107385 -0.029825 0.137210 11.057291 8.963730 -3.756696 3.038680 13.286791 -4.121734 10.921351 0.000275 142 O 8.116487 8.638562 17.164056 -0.546594 28.867478 0.51997124E+03 0.12344525E+05 7.354136 7.013638 0.723849 2.257759 0.999062 28.157281 72.561010 0.727231 0.354763 -1.147132 0.060017 0.062072 -0.006717 0.086603 0.059442 -0.074077 -0.047849 0.054984 0.043718 -0.072784 -0.054450 0.127234 7.448527 7.525054 -0.163883 -1.075866 6.152199 -1.169800 8.668329 0.000059 143 O 17.967042 8.282729 18.067731 -0.559060 35.023365 0.59777328E+03 0.14755911E+05 8.610084 7.691858 0.247181 2.106487 0.997232 28.689750 76.413576 0.668528 0.371157 -1.129571 -0.030235 0.004870 0.068936 0.075432 -0.023354 -0.045269 -0.001123 0.111208 -0.142658 -0.064320 -0.033269 0.097589 9.308133 13.803572 -2.296651 0.974772 7.267773 -0.270142 6.853055 0.000039 144 O 14.886274 7.444241 0.090367 -0.624895 41.703810 0.67950699E+03 0.17322522E+05 9.773842 8.210025 0.314811 2.113343 0.998251 29.860858 80.868491 0.645896 0.371986 -1.128751 0.017492 -0.000305 -0.075868 0.077859 -0.034530 0.008537 -0.098929 0.005843 0.234000 -0.107384 -0.029825 0.137209 11.057295 8.963734 -3.756697 3.038680 13.286798 -4.121731 10.921355 0.000274 145 O 14.042837 5.723295 2.063071 -0.546592 28.867325 0.51996772E+03 0.12344419E+05 7.354106 7.013611 0.723858 2.257763 0.999062 28.157224 72.560775 0.727233 0.354763 -1.147132 -0.060017 -0.062072 0.006718 0.086603 0.059442 -0.074077 -0.047849 0.054983 0.043719 -0.072784 -0.054450 0.127234 7.448496 7.525022 -0.163882 -1.075860 6.152176 -1.169794 8.668291 0.000059 146 O 4.192282 6.079128 1.159396 -0.559058 35.023222 0.59777031E+03 0.14755818E+05 8.610059 7.691837 0.247188 2.106491 0.997232 28.689694 76.413361 0.668529 0.371157 -1.129571 0.030235 -0.004870 -0.068934 0.075431 -0.023354 -0.045268 -0.001123 0.111208 -0.142657 -0.064319 -0.033269 0.097588 9.308105 13.803525 -2.296642 0.974770 7.267752 -0.270141 6.853037 0.000040 147 S 14.189184 12.781900 10.599915 0.919373 88.667672 0.17978609E+04 0.57777911E+05 14.021528 11.877116 0.957038 2.040568 0.999804 55.271421 161.796760 0.647744 0.294237 -1.210897 0.074586 -0.012580 0.130172 0.150552 -0.008087 -0.081970 -0.003200 -0.000874 -0.300175 -0.136425 0.049640 0.086785 15.375568 12.300914 -1.282201 -2.506347 18.257456 2.632936 15.568335 0.000110 148 S 7.970140 1.579957 8.627212 0.919374 88.667535 0.17978580E+04 0.57777791E+05 14.021514 11.877107 0.957043 2.040570 0.999804 55.271356 161.796490 0.647744 0.294237 -1.210897 -0.074586 0.012580 -0.130172 0.150553 -0.008088 -0.081969 -0.003200 -0.000872 -0.300173 -0.136423 0.049638 0.086785 15.375551 12.300901 -1.282201 -2.506340 18.257431 2.632935 15.568320 0.000110 149 S 7.037729 8.146913 18.240775 0.919379 88.667761 0.17978585E+04 0.57777881E+05 14.021568 11.877131 0.956953 2.040544 0.999804 55.271524 161.797727 0.647741 0.294238 -1.210895 -0.018993 -0.073234 -0.130190 0.150576 -0.005707 -0.036390 -0.073527 -0.011490 -0.300133 -0.136417 0.049621 0.086796 15.375606 16.307941 -3.075000 1.379827 14.250445 -3.363118 15.568433 0.000120 150 S 15.121595 6.214944 0.986352 0.919380 88.667632 0.17978557E+04 0.57777765E+05 14.021554 11.877122 0.956958 2.040546 0.999804 55.271463 161.797474 0.647741 0.294238 -1.210895 0.018993 0.073234 0.130190 0.150577 -0.005707 -0.036390 -0.073526 -0.011493 -0.300131 -0.136416 0.049619 0.086796 15.375590 16.307919 -3.074997 1.379829 14.250432 -3.363113 15.568418 0.000120 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.952451 The total net atomic charge of the unit cell is 0.000002 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= 192314 The rms potential error without charges in kcal/mol is= 6.31487 The rms potential error with partial charges in kcal/mol is= 1.40932 The RRMSE value at monopole order= 0.22317 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.41630 The RRMSE value at monopole order with cloud penetration is= 0.22428 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.64218 The RRMSE value at dipole order= 0.10169 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.63986 The RRMSE value at dipole order with cloud penetration= 0.10133 ****************************************************** 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.