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-0.270434 N 14.640098 -3.333305 21.263366 -0.304881 N 17.188239 -1.118124 20.641131 -0.277991 N 17.509730 -3.761161 22.402571 -0.271141 N 8.191535 12.388101 13.041207 -0.270434 N 5.629698 10.263138 13.518410 -0.304884 N 8.177839 9.694419 11.288890 -0.277996 N 8.499330 9.490485 14.458546 -0.271140 N 8.191535 18.605516 6.143286 -0.270435 N 5.629698 20.081267 7.744956 -0.304884 N 8.177839 18.434806 9.352241 -0.277995 N 8.499330 21.281776 7.944025 -0.271140 N 8.191535 9.523033 4.207807 -0.270434 N 5.629698 10.172245 2.128933 -0.304884 N 8.177839 12.387426 2.751168 -0.277995 N 8.499330 9.744389 0.989728 -0.271141 N 17.201935 1.117449 10.351092 -0.270434 N 14.640098 3.242412 9.873889 -0.304884 N 17.188239 3.811131 12.103409 -0.277996 N 17.509730 4.015065 8.933753 -0.271140 N 17.201935 -5.099966 17.249013 -0.270435 N 14.640098 -6.575717 15.647343 -0.304884 N 17.188239 -4.929256 14.040058 -0.277995 N 17.509730 -7.776226 15.448274 -0.271140 N 17.201935 3.982517 19.184492 -0.270434 N 14.640098 3.333305 21.263366 -0.304884 N 17.188239 1.118124 20.641131 -0.277995 N 17.509730 3.761161 22.402571 -0.271141 N 9.829265 -1.117449 10.351092 -0.270434 N 12.391102 -3.242412 9.873889 -0.304884 N 9.842961 -3.811131 12.103409 -0.277995 N 9.521470 -4.015065 8.933753 -0.271142 N 9.829265 5.099966 17.249013 -0.270434 N 12.391102 6.575717 15.647343 -0.304884 N 9.842961 4.929256 14.040058 -0.277996 N 9.521470 7.776226 15.448274 -0.271141 N 9.829265 -3.982517 19.184492 -0.270435 N 12.391102 -3.333305 21.263366 -0.304884 N 9.842961 -1.118124 20.641131 -0.277995 N 9.521470 -3.761161 22.402571 -0.271141 N 0.818865 14.622999 13.041207 -0.270434 N 3.380702 16.747962 13.518410 -0.304884 N 0.832561 17.316681 11.288890 -0.277995 N 0.511070 17.520615 14.458546 -0.271142 N 0.818865 8.405584 6.143286 -0.270434 N 3.380702 6.929833 7.744956 -0.304884 N 0.832561 8.576294 9.352241 -0.277996 N 0.511070 5.729324 7.944025 -0.271141 N 0.818865 17.488067 4.207807 -0.270435 N 3.380702 16.838855 2.128933 -0.304884 N 0.832561 14.623674 2.751168 -0.277995 N 0.511070 17.266711 0.989728 -0.271141 N 13.515600 2.193977 11.731940 0.477160 N 13.515600 -4.442381 15.626290 0.477159 N 13.515600 2.248404 19.426369 0.477159 N 4.505200 11.311573 11.660359 0.477160 N 4.505200 17.947931 7.766009 0.477159 N 4.505200 11.257146 3.965930 0.477159 N 4.505200 15.699527 11.660359 0.477159 N 4.505200 9.063169 7.766009 0.477160 N 4.505200 15.753954 3.965930 0.477159 N 13.515600 -2.193977 11.731940 0.477159 N 13.515600 4.442381 15.626290 0.477160 N 13.515600 -2.248404 19.426369 0.477159 O 12.440659 1.911035 12.228090 -0.319135 O 12.440659 -3.871231 15.623249 -0.319135 O 12.440659 1.960196 18.933259 -0.319134 O 3.430259 11.594515 11.164209 -0.319135 O 3.430259 17.376781 7.769050 -0.319135 O 3.430259 11.545354 4.459040 -0.319134 O 5.580141 15.416585 11.164209 -0.319134 O 5.580141 9.634319 7.769050 -0.319135 O 5.580141 15.465746 4.459040 -0.319135 O 14.590541 -1.911035 12.228090 -0.319134 O 14.590541 3.871231 15.623249 -0.319135 O 14.590541 -1.960196 18.933259 -0.319135 O 5.580141 11.594515 11.164209 -0.319135 O 5.580141 17.376781 7.769050 -0.319135 O 5.580141 11.545354 4.459040 -0.319134 O 14.590541 1.911035 12.228090 -0.319135 O 14.590541 -3.871231 15.623249 -0.319135 O 14.590541 1.960196 18.933259 -0.319134 O 12.440659 -1.911035 12.228090 -0.319134 O 12.440659 3.871231 15.623249 -0.319135 O 12.440659 -1.960196 18.933259 -0.319135 O 3.430259 15.416585 11.164209 -0.319134 O 3.430259 9.634319 7.769050 -0.319135 O 3.430259 15.465746 4.459040 -0.319135 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 Zn 10.445937 2.998772 10.374952 0.629399 115.726767 0.21970205E+04 0.72466437E+05 18.812853 14.977395 0.727419 2.046772 0.996713 50.515694 138.463732 0.484991 0.382886 -1.161413 0.006348 -0.014035 0.013219 0.020298 0.016669 0.001247 -0.007447 0.090050 -0.000259 -0.049130 0.001076 0.048055 23.682995 22.889062 -2.459579 0.473409 29.359581 -0.499832 18.800342 0.000001 2 Zn 10.445937 -6.019964 15.607810 0.629399 115.726552 0.21970152E+04 0.72466201E+05 18.812817 14.977366 0.727418 2.046772 0.996713 50.515656 138.463468 0.484992 0.382886 -1.161413 0.006349 0.018465 0.005551 0.020299 -0.007254 -0.015060 -0.015719 0.049930 -0.120618 -0.049131 0.001077 0.048055 23.682964 22.888981 1.639810 1.893277 21.873039 4.822282 26.286870 0.000001 3 Zn 10.445937 3.021192 20.801836 0.629397 115.727222 0.21970326E+04 0.72466945E+05 18.812910 14.977443 0.727410 2.046768 0.996713 50.515805 138.464205 0.484990 0.382887 -1.161412 0.006348 -0.004426 -0.018762 0.020295 -0.009415 0.013811 0.023162 0.062829 -0.081936 -0.049130 0.001073 0.048057 23.683063 22.889165 0.819744 -2.366742 21.007271 -4.322328 27.152753 0.000001 4 Zn 1.435537 10.506778 13.017347 0.629399 115.726769 0.21970206E+04 0.72466439E+05 18.812854 14.977395 0.727419 2.046772 0.996713 50.515694 138.463734 0.484991 0.382886 -1.161413 0.006348 0.014035 -0.013219 0.020298 -0.016669 -0.001247 -0.007447 0.090050 -0.000259 -0.049130 0.001076 0.048055 23.682996 22.889063 2.459579 -0.473409 29.359582 -0.499832 18.800343 0.000001 5 Zn 1.435537 19.525514 7.784489 0.629399 115.726553 0.21970152E+04 0.72466201E+05 18.812817 14.977366 0.727418 2.046772 0.996713 50.515656 138.463468 0.484992 0.382886 -1.161413 0.006349 -0.018465 -0.005551 0.020299 0.007254 0.015060 -0.015719 0.049930 -0.120618 -0.049132 0.001077 0.048055 23.682964 22.888981 -1.639810 -1.893277 21.873039 4.822283 26.286871 0.000001 6 Zn 1.435537 10.484358 2.590463 0.629397 115.727220 0.21970326E+04 0.72466944E+05 18.812910 14.977443 0.727410 2.046768 0.996713 50.515805 138.464204 0.484990 0.382887 -1.161412 0.006348 0.004426 0.018762 0.020295 0.009415 -0.013811 0.023162 0.062829 -0.081936 -0.049130 0.001073 0.048057 23.683063 22.889164 -0.819743 2.366742 21.007271 -4.322328 27.152753 0.000001 7 Zn 7.574863 16.504322 13.017347 0.629397 115.727261 0.21970325E+04 0.72466942E+05 18.812915 14.977443 0.727409 2.046768 0.996713 50.515810 138.464233 0.484990 0.382887 -1.161412 -0.006348 -0.014035 -0.013214 0.020295 -0.016668 0.001249 0.007444 0.090053 -0.000265 -0.049130 0.001073 0.048057 23.683073 22.889175 2.459533 0.473448 29.359646 0.499906 18.800399 0.000001 8 Zn 7.574863 7.485586 7.784489 0.629399 115.726789 0.21970209E+04 0.72466454E+05 18.812857 14.977397 0.727418 2.046772 0.996713 50.515699 138.463760 0.484991 0.382886 -1.161413 -0.006348 0.018465 -0.005545 0.020298 0.007254 -0.015059 0.015717 0.049930 -0.120621 -0.049130 0.001076 0.048055 23.683000 22.889066 -1.639770 1.893352 21.873019 -4.822204 26.286915 0.000001 9 Zn 7.574863 16.526742 2.590463 0.629399 115.726554 0.21970163E+04 0.72466247E+05 18.812819 14.977371 0.727417 2.046771 0.996713 50.515661 138.463497 0.484992 0.382886 -1.161413 -0.006348 -0.004425 0.018766 0.020299 0.009415 0.013812 -0.023164 0.062825 -0.081934 -0.049131 0.001077 0.048055 23.682963 22.888984 -0.819719 -2.366760 21.007186 4.322383 27.152720 0.000001 10 Zn 16.585263 -2.998772 10.374952 0.629397 115.727261 0.21970325E+04 0.72466943E+05 18.812915 14.977443 0.727409 2.046768 0.996713 50.515810 138.464234 0.484990 0.382887 -1.161412 -0.006348 0.014035 0.013214 0.020295 0.016668 -0.001249 0.007444 0.090053 -0.000265 -0.049130 0.001073 0.048057 23.683073 22.889175 -2.459533 -0.473448 29.359645 0.499906 18.800399 0.000001 11 Zn 16.585263 6.019964 15.607810 0.629399 115.726793 0.21970210E+04 0.72466457E+05 18.812857 14.977397 0.727418 2.046772 0.996713 50.515700 138.463763 0.484991 0.382886 -1.161413 -0.006348 -0.018465 0.005545 0.020298 -0.007254 0.015059 0.015717 0.049930 -0.120621 -0.049130 0.001076 0.048055 23.683001 22.889067 1.639770 -1.893352 21.873020 -4.822204 26.286915 0.000001 12 Zn 16.585263 -3.021192 20.801836 0.629399 115.726557 0.21970164E+04 0.72466250E+05 18.812819 14.977371 0.727417 2.046771 0.996713 50.515662 138.463500 0.484992 0.382886 -1.161413 -0.006348 0.004425 -0.018766 0.020299 -0.009415 -0.013812 -0.023164 0.062825 -0.081934 -0.049131 0.001077 0.048055 23.682964 22.888985 0.819719 2.366760 21.007186 4.322383 27.152721 0.000001 13 Zn 7.574863 10.506778 13.017347 0.629399 115.726955 0.21970245E+04 0.72466612E+05 18.812881 14.977414 0.727412 2.046770 0.996713 50.515736 138.463954 0.484990 0.382886 -1.161412 -0.006349 0.014035 -0.013219 0.020298 0.016668 0.001248 -0.007446 0.090049 -0.000259 -0.049130 0.001076 0.048054 23.683035 22.889096 -2.459596 0.473426 29.359637 -0.499843 18.800371 0.000001 14 Zn 7.574863 19.525514 7.784489 0.629399 115.726744 0.21970193E+04 0.72466380E+05 18.812845 14.977385 0.727412 2.046769 0.996713 50.515699 138.463693 0.484991 0.382886 -1.161413 -0.006349 -0.018465 -0.005551 0.020300 -0.007254 -0.015060 -0.015719 0.049930 -0.120616 -0.049131 0.001077 0.048054 23.683003 22.889016 1.639834 1.893283 21.873084 4.822300 26.286910 0.000001 15 Zn 7.574863 10.484358 2.590463 0.629397 115.727408 0.21970366E+04 0.72467119E+05 18.812938 14.977462 0.727403 2.046766 0.996713 50.515847 138.464426 0.484989 0.382887 -1.161412 -0.006348 0.004426 0.018762 0.020295 -0.009416 0.013810 0.023162 0.062828 -0.081936 -0.049130 0.001073 0.048056 23.683102 22.889198 0.819737 -2.366765 21.007296 -4.322335 27.152811 0.000001 16 Zn 16.585263 2.998772 10.374952 0.629399 115.726953 0.21970245E+04 0.72466611E+05 18.812880 14.977414 0.727412 2.046770 0.996713 50.515736 138.463952 0.484990 0.382886 -1.161412 -0.006349 -0.014035 0.013219 0.020298 -0.016668 -0.001248 -0.007446 0.090049 -0.000259 -0.049130 0.001076 0.048054 23.683034 22.889096 2.459597 -0.473426 29.359635 -0.499843 18.800370 0.000001 17 Zn 16.585263 -6.019964 15.607810 0.629399 115.726745 0.21970193E+04 0.72466379E+05 18.812845 14.977385 0.727412 2.046769 0.996713 50.515699 138.463693 0.484991 0.382886 -1.161413 -0.006349 0.018465 0.005551 0.020300 0.007254 0.015060 -0.015719 0.049930 -0.120616 -0.049131 0.001077 0.048054 23.683004 22.889016 -1.639833 -1.893282 21.873084 4.822300 26.286911 0.000001 18 Zn 16.585263 3.021192 20.801836 0.629397 115.727407 0.21970366E+04 0.72467118E+05 18.812937 14.977461 0.727403 2.046766 0.996713 50.515847 138.464424 0.484989 0.382887 -1.161412 -0.006348 -0.004426 -0.018762 0.020295 0.009416 -0.013810 0.023162 0.062828 -0.081936 -0.049130 0.001073 0.048056 23.683101 22.889198 -0.819737 2.366766 21.007296 -4.322334 27.152811 0.000001 19 Zn 10.445937 -2.998772 10.374952 0.629397 115.727452 0.21970366E+04 0.72467120E+05 18.812943 14.977462 0.727402 2.046766 0.996713 50.515853 138.464458 0.484989 0.382887 -1.161412 0.006348 0.014035 0.013214 0.020295 -0.016668 0.001249 0.007444 0.090052 -0.000265 -0.049129 0.001073 0.048056 23.683113 22.889209 2.459550 0.473465 29.359701 0.499917 18.800427 0.000001 20 Zn 10.445937 6.019964 15.607810 0.629399 115.726981 0.21970250E+04 0.72466632E+05 18.812885 14.977416 0.727411 2.046769 0.996713 50.515742 138.463985 0.484990 0.382887 -1.161412 0.006349 -0.018465 0.005545 0.020298 0.007253 -0.015059 0.015717 0.049929 -0.120620 -0.049130 0.001076 0.048054 23.683040 22.889101 -1.639794 1.893358 21.873065 -4.822221 26.286954 0.000001 21 Zn 10.445937 -3.021192 20.801836 0.629399 115.726744 0.21970203E+04 0.72466424E+05 18.812847 14.977390 0.727411 2.046769 0.996713 50.515704 138.463721 0.484991 0.382886 -1.161413 0.006349 0.004425 -0.018766 0.020299 0.009416 0.013812 -0.023164 0.062824 -0.081933 -0.049131 0.001077 0.048054 23.683003 22.889019 -0.819713 -2.366784 21.007212 4.322389 27.152779 0.000001 22 Zn 1.435537 16.504322 13.017347 0.629397 115.727455 0.21970366E+04 0.72467123E+05 18.812943 14.977462 0.727402 2.046766 0.996713 50.515854 138.464460 0.484989 0.382887 -1.161412 0.006348 -0.014035 -0.013214 0.020295 0.016668 -0.001249 0.007444 0.090052 -0.000265 -0.049129 0.001073 0.048056 23.683113 22.889209 -2.459550 -0.473466 29.359701 0.499917 18.800427 0.000001 23 Zn 1.435537 7.485586 7.784489 0.629399 115.726982 0.21970250E+04 0.72466633E+05 18.812885 14.977416 0.727411 2.046769 0.996713 50.515742 138.463986 0.484990 0.382887 -1.161412 0.006349 0.018465 -0.005545 0.020298 -0.007253 0.015059 0.015717 0.049929 -0.120620 -0.049130 0.001076 0.048054 23.683040 22.889101 1.639794 -1.893358 21.873065 -4.822221 26.286955 0.000001 24 Zn 1.435537 16.526742 2.590463 0.629399 115.726744 0.21970203E+04 0.72466424E+05 18.812847 14.977390 0.727411 2.046769 0.996713 50.515704 138.463721 0.484991 0.382886 -1.161413 0.006349 -0.004425 0.018766 0.020299 -0.009416 -0.013812 -0.023164 0.062824 -0.081933 -0.049131 0.001077 0.048054 23.683003 22.889018 0.819713 2.366784 21.007211 4.322389 27.152778 0.000001 25 H 8.022860 1.233057 9.312474 0.105422 1.493226 0.10907013E+02 0.11462581E+03 2.097913 1.893161 -1.052904 2.371324 0.997445 3.600342 10.114412 0.472965 1.232255 -0.722392 -0.031934 0.023746 -0.022092 0.045516 -0.002406 0.028439 0.005471 -0.004692 -0.047435 -0.036247 0.010903 0.025344 2.228433 2.323816 -0.673368 0.395464 2.607915 -0.413114 1.753568 -0.000001 26 H 12.291988 4.274507 8.124145 0.113052 1.303935 0.91552863E+01 0.91977099E+02 1.902453 1.721509 -0.983386 2.414070 0.998165 3.415053 9.340703 0.502250 1.213886 -0.726046 -0.022248 0.022632 -0.033669 0.046269 -0.000681 -0.002314 -0.024163 0.012711 0.020484 -0.027139 0.002957 0.024182 2.009426 2.281685 -0.410571 0.600385 1.702118 -0.432468 2.044475 -0.000000 27 H 7.784986 3.966580 11.904341 0.107073 1.400345 0.10326891E+02 0.10676027E+03 1.994616 1.832404 -0.930770 2.431028 0.998701 3.459902 9.553546 0.485917 1.219281 -0.726314 -0.036831 -0.005362 -0.022815 0.043655 -0.011753 0.006786 0.020586 0.037864 -0.010630 -0.035292 0.011192 0.024100 2.061328 2.441530 0.212691 0.594359 1.673512 0.184982 2.068941 -0.000002 28 H 9.558232 2.911797 7.214185 0.107085 1.452300 0.10584025E+02 0.10974862E+03 2.023730 1.839242 -0.883107 2.453770 0.998910 3.438195 9.411004 0.492833 1.198556 -0.731725 0.009405 -0.036922 -0.023359 0.044691 -0.015747 0.008959 0.010419 -0.025642 0.056951 -0.032884 0.008668 0.024216 2.112999 1.702177 -0.401939 -0.092374 2.845148 0.382889 1.791673 0.000002 29 H 8.022860 -6.057239 17.668203 0.105423 1.493202 0.10906807E+02 0.11462312E+03 2.097892 1.893144 -1.052886 2.371333 0.997446 3.600322 10.114335 0.472967 1.232255 -0.722392 -0.031934 -0.031005 -0.009519 0.045516 0.025832 -0.012136 0.008550 0.019594 0.025420 -0.036247 0.010903 0.025344 2.228409 2.323792 0.679155 0.385414 2.324896 0.576489 2.036538 -0.000001 30 H 12.291988 -8.607087 15.628395 0.113052 1.303923 0.91551722E+01 0.91975565E+02 1.902432 1.721492 -0.983386 2.414070 0.998165 3.415033 9.340595 0.502257 1.213877 -0.726048 -0.022248 -0.040474 -0.002766 0.046268 -0.001663 0.001746 0.004894 -0.020663 -0.079636 -0.027139 0.002957 0.024182 2.009403 2.281657 0.725223 0.055371 2.333386 0.067988 1.413165 -0.000000 31 H 7.784986 -5.179378 14.004969 0.107073 1.400282 0.10326287E+02 0.10675197E+03 1.994513 1.832316 -0.930767 2.431028 0.998702 3.459828 9.553103 0.485944 1.219236 -0.726324 -0.036831 -0.017077 0.016052 0.043655 0.011753 0.006784 -0.016188 0.045478 0.012216 -0.035291 0.011191 0.024100 2.061218 2.441390 0.408352 -0.481337 1.809796 -0.263695 1.932468 -0.000002 32 H 9.558232 -8.713781 17.263517 0.107084 1.452355 0.10584523E+02 0.10975536E+03 2.023806 1.839306 -0.883126 2.453760 0.998910 3.438240 9.411271 0.492815 1.198582 -0.731720 0.009405 -0.001769 0.043654 0.044691 0.015632 0.009158 -0.011989 -0.028358 0.048792 -0.032883 0.008667 0.024216 2.113082 1.702236 0.120981 0.394301 1.723511 0.264744 2.913501 0.000002 33 H 8.022860 4.824182 19.803920 0.105422 1.493235 0.10907094E+02 0.11462690E+03 2.097923 1.893169 -1.052902 2.371325 0.997445 3.600355 10.114466 0.472963 1.232256 -0.722392 -0.031934 0.007259 0.031611 0.045516 -0.023426 -0.016303 -0.014021 0.010117 -0.003007 -0.036247 0.010904 0.025343 2.228445 2.323828 -0.005798 -0.780892 1.609393 -0.163387 2.752112 -0.000001 34 H 12.291988 4.332580 23.032058 0.113052 1.303927 0.91552145E+01 0.91976124E+02 1.902436 1.721496 -0.983388 2.414069 0.998165 3.415052 9.340663 0.502256 1.213877 -0.726048 -0.022248 0.017842 0.036434 0.046269 0.002344 0.000567 0.019268 0.021188 0.045917 -0.027139 0.002957 0.024182 2.009407 2.281663 -0.314659 -0.655748 1.584345 0.364474 2.162214 -0.000000 35 H 7.784986 1.212798 20.875288 0.107073 1.400278 0.10326247E+02 0.10675149E+03 1.994513 1.832316 -0.930764 2.431030 0.998702 3.459819 9.553087 0.485943 1.219241 -0.726323 -0.036831 0.022440 0.006764 0.043655 -0.000001 -0.013572 -0.004397 0.009823 -0.094747 -0.035291 0.011191 0.024100 2.061218 2.441390 -0.621027 -0.112975 2.130167 0.078729 1.612098 -0.000002 36 H 9.558232 5.801984 22.306896 0.107083 1.452387 0.10584805E+02 0.10975894E+03 2.023825 1.839322 -0.883178 2.453735 0.998910 3.438296 9.411435 0.492816 1.198571 -0.731722 0.009404 0.038690 -0.020294 0.044690 0.000113 -0.018115 0.001571 -0.046406 -0.005346 -0.032882 0.008665 0.024218 2.113102 1.702250 0.280987 -0.301927 2.386751 -0.647660 2.250306 0.000002 37 H 17.033260 12.272493 14.079825 0.105422 1.493226 0.10907012E+02 0.11462580E+03 2.097913 1.893161 -1.052904 2.371324 0.997445 3.600342 10.114411 0.472965 1.232255 -0.722392 -0.031934 -0.023746 0.022092 0.045516 0.002406 -0.028439 0.005471 -0.004692 -0.047435 -0.036247 0.010903 0.025344 2.228433 2.323815 0.673367 -0.395464 2.607915 -0.413114 1.753568 -0.000001 38 H 3.281588 9.231043 15.268154 0.113052 1.303936 0.91552880E+01 0.91977122E+02 1.902453 1.721510 -0.983387 2.414069 0.998165 3.415053 9.340704 0.502250 1.213887 -0.726046 -0.022248 -0.022632 0.033669 0.046269 0.000681 0.002314 -0.024163 0.012711 0.020484 -0.027139 0.002957 0.024182 2.009426 2.281685 0.410571 -0.600385 1.702118 -0.432468 2.044475 -0.000000 39 H 16.795386 9.538970 11.487958 0.107073 1.400345 0.10326890E+02 0.10676026E+03 1.994615 1.832403 -0.930769 2.431028 0.998701 3.459902 9.553545 0.485917 1.219281 -0.726314 -0.036831 0.005362 0.022815 0.043655 0.011753 -0.006786 0.020586 0.037864 -0.010630 -0.035292 0.011192 0.024100 2.061327 2.441529 -0.212691 -0.594359 1.673512 0.184982 2.068941 -0.000002 40 H 0.547832 10.593753 16.178114 0.107085 1.452300 0.10584025E+02 0.10974862E+03 2.023730 1.839242 -0.883107 2.453770 0.998910 3.438195 9.411004 0.492833 1.198556 -0.731725 0.009405 0.036922 0.023359 0.044691 0.015747 -0.008959 0.010419 -0.025642 0.056951 -0.032884 0.008668 0.024216 2.112999 1.702177 0.401939 0.092374 2.845148 0.382889 1.791673 0.000002 41 H 17.033260 19.562789 5.724096 0.105423 1.493202 0.10906803E+02 0.11462305E+03 2.097891 1.893143 -1.052886 2.371333 0.997446 3.600322 10.114332 0.472967 1.232255 -0.722392 -0.031934 0.031005 0.009519 0.045516 -0.025832 0.012136 0.008550 0.019594 0.025420 -0.036247 0.010903 0.025344 2.228407 2.323790 -0.679154 -0.385414 2.324895 0.576489 2.036537 -0.000001 42 H 3.281588 22.112637 7.763904 0.113052 1.303924 0.91551740E+01 0.91975579E+02 1.902431 1.721491 -0.983386 2.414070 0.998165 3.415034 9.340595 0.502257 1.213876 -0.726048 -0.022248 0.040474 0.002766 0.046268 0.001663 -0.001746 0.004894 -0.020663 -0.079636 -0.027139 0.002957 0.024182 2.009402 2.281657 -0.725223 -0.055371 2.333385 0.067988 1.413165 -0.000000 43 H 16.795386 18.684928 9.387330 0.107073 1.400282 0.10326287E+02 0.10675196E+03 1.994513 1.832316 -0.930767 2.431029 0.998702 3.459828 9.553102 0.485944 1.219236 -0.726324 -0.036831 0.017077 -0.016052 0.043655 -0.011753 -0.006784 -0.016188 0.045478 0.012216 -0.035291 0.011191 0.024100 2.061218 2.441390 -0.408352 0.481337 1.809796 -0.263695 1.932468 -0.000002 44 H 0.547832 22.219331 6.128782 0.107084 1.452356 0.10584529E+02 0.10975543E+03 2.023806 1.839306 -0.883126 2.453760 0.998910 3.438241 9.411274 0.492815 1.198582 -0.731720 0.009405 0.001769 -0.043654 0.044691 -0.015632 -0.009158 -0.011989 -0.028358 0.048792 -0.032883 0.008667 0.024216 2.113083 1.702236 -0.120981 -0.394302 1.723511 0.264744 2.913501 0.000002 45 H 17.033260 8.681368 3.588379 0.105422 1.493236 0.10907097E+02 0.11462694E+03 2.097924 1.893170 -1.052902 2.371325 0.997445 3.600355 10.114468 0.472963 1.232257 -0.722392 -0.031934 -0.007259 -0.031611 0.045516 0.023426 0.016303 -0.014021 0.010117 -0.003007 -0.036247 0.010904 0.025343 2.228445 2.323829 0.005798 0.780892 1.609394 -0.163387 2.752113 -0.000001 46 H 3.281588 9.172970 0.360241 0.113052 1.303927 0.91552142E+01 0.91976117E+02 1.902436 1.721496 -0.983388 2.414069 0.998165 3.415052 9.340662 0.502256 1.213877 -0.726048 -0.022248 -0.017842 -0.036434 0.046269 -0.002344 -0.000567 0.019268 0.021188 0.045917 -0.027139 0.002957 0.024182 2.009407 2.281663 0.314659 0.655748 1.584344 0.364474 2.162214 -0.000000 47 H 16.795386 12.292752 2.517011 0.107073 1.400277 0.10326243E+02 0.10675143E+03 1.994513 1.832316 -0.930763 2.431030 0.998702 3.459818 9.553084 0.485943 1.219241 -0.726323 -0.036831 -0.022440 -0.006764 0.043655 0.000001 0.013572 -0.004397 0.009823 -0.094747 -0.035291 0.011191 0.024100 2.061218 2.441389 0.621026 0.112975 2.130167 0.078729 1.612098 -0.000002 48 H 0.547832 7.703566 1.085403 0.107083 1.452387 0.10584810E+02 0.10975901E+03 2.023826 1.839323 -0.883178 2.453735 0.998910 3.438296 9.411437 0.492816 1.198572 -0.731722 0.009404 -0.038690 0.020294 0.044690 -0.000113 0.018115 0.001571 -0.046406 -0.005346 -0.032882 0.008665 0.024218 2.113104 1.702251 -0.280988 0.301927 2.386753 -0.647660 2.250307 0.000002 49 H 9.997940 14.738607 14.079825 0.105422 1.493238 0.10907118E+02 0.11462722E+03 2.097926 1.893171 -1.052904 2.371324 0.997445 3.600358 10.114478 0.472963 1.232256 -0.722392 0.031934 0.023746 0.022092 0.045516 0.002406 0.028439 -0.005471 -0.004692 -0.047435 -0.036247 0.010904 0.025343 2.228447 2.323831 0.673374 0.395468 2.607933 0.413119 1.753578 -0.000001 50 H 5.728812 17.780057 15.268154 0.113052 1.303929 0.91552310E+01 0.91976331E+02 1.902438 1.721498 -0.983389 2.414068 0.998165 3.415053 9.340668 0.502255 1.213877 -0.726048 0.022248 0.022632 0.033669 0.046269 0.000681 -0.002313 0.024163 0.012711 0.020485 -0.027139 0.002957 0.024182 2.009409 2.281665 0.410565 0.600377 1.702105 0.432463 2.044458 -0.000000 51 H 10.235814 17.472130 11.487958 0.107073 1.400276 0.10326238E+02 0.10675137E+03 1.994511 1.832315 -0.930763 2.431030 0.998702 3.459818 9.553082 0.485943 1.219241 -0.726324 0.036831 -0.005362 0.022815 0.043655 0.011753 0.006787 -0.020585 0.037861 -0.010632 -0.035291 0.011191 0.024100 2.061216 2.441388 -0.212674 0.594311 1.673433 -0.184966 2.068829 -0.000002 52 H 8.462568 16.417347 16.178114 0.107082 1.452402 0.10584932E+02 0.10976057E+03 2.023838 1.839332 -0.883187 2.453729 0.998910 3.438310 9.411482 0.492816 1.198570 -0.731722 -0.009404 -0.036920 0.023360 0.044690 0.015745 0.008959 -0.010419 -0.025639 0.056958 -0.032882 0.008665 0.024218 2.113117 1.702260 0.401975 -0.092381 2.845330 -0.382919 1.791761 0.000002 53 H 9.997940 7.448311 5.724096 0.105422 1.493228 0.10907030E+02 0.11462603E+03 2.097915 1.893162 -1.052906 2.371323 0.997445 3.600345 10.114422 0.472965 1.232255 -0.722392 0.031934 -0.031005 0.009519 0.045516 -0.025832 -0.012136 -0.008550 0.019594 0.025422 -0.036247 0.010903 0.025344 2.228434 2.323818 -0.679166 0.385422 2.324923 -0.576501 2.036562 -0.000001 54 H 5.728812 4.898463 7.763904 0.113052 1.303936 0.91552883E+01 0.91977127E+02 1.902453 1.721509 -0.983388 2.414069 0.998165 3.415055 9.340710 0.502250 1.213886 -0.726046 0.022248 -0.040474 0.002766 0.046269 0.001663 0.001747 -0.004895 -0.020663 -0.079637 -0.027139 0.002957 0.024182 2.009426 2.281687 -0.725234 0.055373 2.333413 -0.067989 1.413179 -0.000000 55 H 10.235814 8.326172 9.387330 0.107073 1.400345 0.10326890E+02 0.10676026E+03 1.994616 1.832404 -0.930770 2.431028 0.998701 3.459902 9.553547 0.485917 1.219282 -0.726314 0.036831 -0.017077 -0.016052 0.043655 -0.011754 0.006785 0.016189 0.045479 0.012216 -0.035292 0.011192 0.024100 2.061328 2.441531 -0.408385 -0.481375 1.809885 0.263716 1.932568 -0.000002 56 H 8.462568 4.791769 6.128782 0.107084 1.452317 0.10584162E+02 0.10975038E+03 2.023744 1.839253 -0.883116 2.453765 0.998910 3.438208 9.411049 0.492832 1.198555 -0.731726 -0.009405 -0.001769 -0.043655 0.044691 -0.015633 0.009158 0.011988 -0.028359 0.048798 -0.032884 0.008668 0.024216 2.113015 1.702187 -0.120973 0.394282 1.723460 -0.264727 2.913399 0.000002 57 H 9.997940 18.329732 3.588379 0.105423 1.493205 0.10906827E+02 0.11462338E+03 2.097893 1.893145 -1.052888 2.371332 0.997446 3.600325 10.114345 0.472967 1.232255 -0.722392 0.031935 0.007259 -0.031611 0.045516 0.023426 -0.016304 0.014021 0.010118 -0.003007 -0.036247 0.010903 0.025344 2.228411 2.323794 0.005798 -0.780873 1.609374 0.163382 2.752064 -0.000001 58 H 5.728812 17.838130 0.360241 0.113052 1.303925 0.91551862E+01 0.91975737E+02 1.902433 1.721493 -0.983388 2.414069 0.998165 3.415035 9.340601 0.502257 1.213876 -0.726048 0.022248 0.017842 -0.036434 0.046268 -0.002344 0.000567 -0.019268 0.021188 0.045916 -0.027139 0.002957 0.024182 2.009404 2.281659 0.314659 -0.655748 1.584342 -0.364474 2.162212 -0.000000 59 H 10.235814 14.718348 2.517011 0.107073 1.400283 0.10326293E+02 0.10675204E+03 1.994514 1.832317 -0.930767 2.431029 0.998702 3.459828 9.553104 0.485944 1.219237 -0.726324 0.036831 0.022440 -0.006764 0.043655 0.000001 -0.013571 0.004397 0.009823 -0.094748 -0.035291 0.011191 0.024100 2.061219 2.441391 0.621027 -0.112975 2.130168 -0.078729 1.612098 -0.000002 60 H 8.462568 19.307534 1.085403 0.107083 1.452370 0.10584642E+02 0.10975688E+03 2.023818 1.839315 -0.883136 2.453755 0.998910 3.438254 9.411317 0.492814 1.198580 -0.731720 -0.009405 0.038690 0.020295 0.044691 -0.000115 -0.018117 -0.001571 -0.046404 -0.005346 -0.032883 0.008667 0.024216 2.113097 1.702244 -0.280989 -0.301927 2.386746 0.647661 2.250299 0.000002 61 H 0.987540 -1.233057 9.312474 0.105422 1.493238 0.10907120E+02 0.11462724E+03 2.097926 1.893171 -1.052904 2.371324 0.997445 3.600358 10.114478 0.472963 1.232256 -0.722392 0.031934 -0.023746 -0.022092 0.045516 -0.002406 -0.028439 -0.005471 -0.004692 -0.047435 -0.036247 0.010904 0.025343 2.228447 2.323831 -0.673374 -0.395468 2.607933 0.413119 1.753578 -0.000001 62 H 14.739212 -4.274507 8.124145 0.113052 1.303929 0.91552331E+01 0.91976352E+02 1.902438 1.721497 -0.983390 2.414068 0.998165 3.415054 9.340669 0.502256 1.213877 -0.726048 0.022248 -0.022632 -0.033669 0.046269 -0.000681 0.002313 0.024163 0.012711 0.020485 -0.027139 0.002957 0.024182 2.009409 2.281665 -0.410565 -0.600377 1.702105 0.432462 2.044457 -0.000000 63 H 1.225414 -3.966580 11.904341 0.107073 1.400277 0.10326240E+02 0.10675140E+03 1.994512 1.832316 -0.930763 2.431030 0.998702 3.459818 9.553083 0.485943 1.219241 -0.726323 0.036831 0.005362 -0.022815 0.043655 -0.011753 -0.006787 -0.020585 0.037861 -0.010632 -0.035291 0.011191 0.024100 2.061217 2.441388 0.212674 -0.594311 1.673433 -0.184966 2.068829 -0.000002 64 H 17.472968 -2.911797 7.214185 0.107082 1.452402 0.10584929E+02 0.10976054E+03 2.023837 1.839331 -0.883187 2.453729 0.998910 3.438310 9.411481 0.492816 1.198569 -0.731722 -0.009404 0.036920 -0.023360 0.044690 -0.015745 -0.008959 -0.010419 -0.025639 0.056958 -0.032882 0.008665 0.024218 2.113117 1.702259 -0.401975 0.092381 2.845329 -0.382919 1.791761 0.000002 65 H 0.987540 6.057239 17.668203 0.105422 1.493227 0.10907024E+02 0.11462595E+03 2.097914 1.893162 -1.052906 2.371323 0.997445 3.600344 10.114419 0.472965 1.232255 -0.722392 0.031934 0.031005 -0.009519 0.045516 0.025832 0.012136 -0.008550 0.019594 0.025422 -0.036247 0.010903 0.025344 2.228434 2.323817 0.679166 -0.385422 2.324922 -0.576500 2.036562 -0.000001 66 H 14.739212 8.607087 15.628395 0.113052 1.303936 0.91552883E+01 0.91977127E+02 1.902453 1.721509 -0.983388 2.414069 0.998165 3.415055 9.340710 0.502250 1.213886 -0.726046 0.022248 0.040474 -0.002766 0.046269 -0.001663 -0.001747 -0.004895 -0.020663 -0.079637 -0.027139 0.002957 0.024182 2.009426 2.281687 0.725234 -0.055373 2.333413 -0.067989 1.413179 -0.000000 67 H 1.225414 5.179378 14.004969 0.107073 1.400345 0.10326891E+02 0.10676027E+03 1.994616 1.832404 -0.930770 2.431028 0.998701 3.459902 9.553548 0.485917 1.219282 -0.726314 0.036831 0.017077 0.016052 0.043655 0.011754 -0.006785 0.016189 0.045479 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15.697919 4.454130 18.166459 0.034666 1.483471 0.11065501E+02 0.11664798E+03 2.058011 1.874646 -1.130894 2.303087 0.996297 3.930563 11.039337 0.487867 1.190964 -0.728971 -0.047944 0.006473 0.003737 0.048523 -0.005710 -0.003296 -0.004988 0.030848 -0.019328 -0.016326 -0.003562 0.019888 2.143547 3.061141 0.201702 0.116453 1.575652 -0.188962 1.793848 0.000001 132 H 15.697919 -4.454130 18.166459 0.034667 1.483495 0.11065740E+02 0.11665140E+03 2.058052 1.874681 -1.130908 2.303082 0.996297 3.930615 11.039610 0.487855 1.190983 -0.728966 -0.047945 -0.006473 0.003737 0.048524 0.005709 -0.003296 0.004989 0.030848 -0.019327 -0.016326 -0.003562 0.019888 2.143591 3.061209 -0.201709 0.116457 1.575681 0.188969 1.793884 0.000001 133 H 11.304448 4.882932 12.775704 0.048468 1.447759 0.11155975E+02 0.11748799E+03 2.016743 1.881994 -0.923955 2.406852 0.998254 3.743336 10.405823 0.488495 1.190584 -0.731222 0.042090 0.027078 -0.015633 0.052433 0.016004 -0.009240 0.004698 0.016985 -0.006137 -0.021273 0.000667 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0.78551465E+04 6.792005 5.953886 0.618623 2.303138 0.996308 24.369160 61.211892 0.762870 0.368610 -1.130145 0.045317 0.000138 -0.001738 0.045351 0.054449 0.097203 -0.070410 0.065384 -0.233824 -0.169371 0.046207 0.123164 7.298908 9.923061 1.000046 1.865577 5.532003 0.357101 6.441661 0.000002 412 O 3.430259 11.594515 11.164209 -0.319135 24.807750 0.36064228E+03 0.78554058E+04 6.792126 5.953985 0.618592 2.303126 0.996308 24.369308 61.212623 0.762858 0.368613 -1.130142 0.045318 0.001574 -0.000748 0.045352 -0.056955 0.095753 0.071675 0.067567 -0.227270 -0.169371 0.046210 0.123161 7.299045 9.923274 -1.115631 1.798885 5.905090 -0.572455 6.068770 0.000002 413 O 3.430259 17.376781 7.769050 -0.319135 24.807926 0.36064553E+03 0.78554963E+04 6.792168 5.954021 0.618586 2.303123 0.996308 24.369352 61.212863 0.762854 0.368614 -1.130141 0.045318 -0.001435 -0.000988 0.045352 0.111402 0.001446 -0.001267 0.189527 0.138613 -0.169371 0.046211 0.123161 7.299090 9.923335 2.115709 0.066726 6.523653 0.215347 5.450282 0.000002 414 O 3.430259 11.545354 4.459040 -0.319134 24.807231 0.36063300E+03 0.78551475E+04 6.792006 5.953887 0.618623 2.303138 0.996308 24.369160 61.211894 0.762870 0.368610 -1.130145 0.045317 -0.000138 0.001738 0.045351 -0.054449 -0.097203 -0.070410 0.065384 -0.233824 -0.169371 0.046207 0.123164 7.298909 9.923062 -1.000046 -1.865577 5.532003 0.357101 6.441662 0.000002 415 O 5.580141 15.416585 11.164209 -0.319134 24.807232 0.36063301E+03 0.78551479E+04 6.792006 5.953887 0.618623 2.303138 0.996308 24.369161 61.211898 0.762870 0.368610 -1.130145 -0.045317 -0.001575 -0.000750 0.045351 -0.056955 -0.095755 -0.071673 0.067572 -0.227260 -0.169371 0.046207 0.123164 7.298909 9.923064 -1.115614 -1.798852 5.904988 0.572444 6.068675 0.000002 416 O 5.580141 9.634319 7.769050 -0.319135 24.807747 0.36064231E+03 0.78554064E+04 6.792126 5.953986 0.618592 2.303126 0.996308 24.369308 61.212621 0.762858 0.368613 -1.130142 -0.045318 0.001435 -0.000989 0.045352 0.111402 -0.001448 0.001260 0.189527 0.138612 -0.169371 0.046210 0.123161 7.299044 9.923271 2.115695 -0.066720 6.523611 -0.215351 5.450249 0.000002 417 O 5.580141 15.465746 4.459040 -0.319135 24.807927 0.36064549E+03 0.78554952E+04 6.792169 5.954021 0.618586 2.303123 0.996308 24.369352 61.212862 0.762854 0.368614 -1.130141 -0.045318 0.000138 0.001737 0.045352 -0.054449 0.097200 0.070411 0.065377 -0.233836 -0.169371 0.046211 0.123161 7.299091 9.923336 -1.000068 1.865623 5.532128 -0.357110 6.441808 0.000002 418 O 14.590541 -1.911035 12.228090 -0.319134 24.807231 0.36063298E+03 0.78551471E+04 6.792006 5.953887 0.618623 2.303138 0.996308 24.369160 61.211895 0.762870 0.368610 -1.130145 -0.045317 0.001575 0.000750 0.045351 0.056955 0.095755 -0.071673 0.067572 -0.227260 -0.169371 0.046207 0.123164 7.298909 9.923064 1.115614 1.798852 5.904988 0.572444 6.068675 0.000002 419 O 14.590541 3.871231 15.623249 -0.319135 24.807748 0.36064232E+03 0.78554067E+04 6.792126 5.953986 0.618592 2.303126 0.996308 24.369307 61.212620 0.762858 0.368613 -1.130142 -0.045318 -0.001435 0.000989 0.045352 -0.111402 0.001448 0.001260 0.189527 0.138612 -0.169371 0.046210 0.123161 7.299044 9.923272 -2.115696 0.066720 6.523612 -0.215351 5.450249 0.000002 420 O 14.590541 -1.960196 18.933259 -0.319135 24.807928 0.36064551E+03 0.78554957E+04 6.792169 5.954021 0.618586 2.303123 0.996308 24.369352 61.212863 0.762854 0.368614 -1.130141 -0.045318 -0.000138 -0.001737 0.045352 0.054449 -0.097200 0.070411 0.065377 -0.233836 -0.169371 0.046211 0.123161 7.299091 9.923336 1.000068 -1.865623 5.532128 -0.357110 6.441809 0.000002 421 O 5.580141 11.594515 11.164209 -0.319135 24.807739 0.36064209E+03 0.78554006E+04 6.792124 5.953984 0.618593 2.303126 0.996308 24.369302 61.212603 0.762859 0.368613 -1.130142 -0.045318 0.001574 -0.000748 0.045352 0.056955 -0.095753 0.071675 0.067567 -0.227271 -0.169371 0.046210 0.123161 7.299043 9.923271 1.115629 -1.798883 5.905088 -0.572455 6.068769 0.000002 422 O 5.580141 17.376781 7.769050 -0.319135 24.807919 0.36064543E+03 0.78554937E+04 6.792168 5.954021 0.618587 2.303124 0.996308 24.369346 61.212848 0.762854 0.368614 -1.130141 -0.045318 -0.001435 -0.000988 0.045352 -0.111402 -0.001446 -0.001267 0.189527 0.138613 -0.169371 0.046211 0.123161 7.299089 9.923334 -2.115707 -0.066726 6.523653 0.215347 5.450281 0.000002 423 O 5.580141 11.545354 4.459040 -0.319134 24.807221 0.36063283E+03 0.78551429E+04 6.792004 5.953885 0.618624 2.303138 0.996308 24.369154 61.211875 0.762870 0.368610 -1.130145 -0.045317 -0.000138 0.001738 0.045351 0.054449 0.097202 -0.070410 0.065384 -0.233824 -0.169371 0.046207 0.123164 7.298907 9.923059 1.000045 1.865575 5.532001 0.357101 6.441660 0.000002 424 O 14.590541 1.911035 12.228090 -0.319135 24.807739 0.36064209E+03 0.78554006E+04 6.792124 5.953984 0.618593 2.303126 0.996308 24.369302 61.212603 0.762859 0.368613 -1.130142 -0.045318 -0.001574 0.000748 0.045352 -0.056955 0.095753 0.071675 0.067567 -0.227271 -0.169371 0.046210 0.123161 7.299043 9.923271 -1.115629 1.798883 5.905088 -0.572455 6.068769 0.000002 425 O 14.590541 -3.871231 15.623249 -0.319135 24.807918 0.36064540E+03 0.78554927E+04 6.792167 5.954020 0.618587 2.303124 0.996308 24.369346 61.212846 0.762854 0.368614 -1.130141 -0.045318 0.001435 0.000988 0.045352 0.111402 0.001446 -0.001267 0.189527 0.138613 -0.169371 0.046211 0.123161 7.299089 9.923333 2.115707 0.066726 6.523653 0.215347 5.450280 0.000002 426 O 14.590541 1.960196 18.933259 -0.319134 24.807221 0.36063282E+03 0.78551428E+04 6.792004 5.953885 0.618624 2.303138 0.996308 24.369154 61.211875 0.762870 0.368610 -1.130145 -0.045317 0.000138 -0.001738 0.045351 -0.054449 -0.097202 -0.070410 0.065384 -0.233824 -0.169371 0.046207 0.123164 7.298907 9.923059 -1.000045 -1.865575 5.532001 0.357101 6.441660 0.000002 427 O 12.440659 -1.911035 12.228090 -0.319134 24.807221 0.36063281E+03 0.78551425E+04 6.792004 5.953885 0.618624 2.303138 0.996308 24.369154 61.211876 0.762870 0.368610 -1.130145 0.045317 0.001574 0.000749 0.045351 -0.056955 -0.095755 -0.071673 0.067572 -0.227260 -0.169371 0.046207 0.123164 7.298907 9.923061 -1.115613 -1.798850 5.904986 0.572444 6.068673 0.000002 428 O 12.440659 3.871231 15.623249 -0.319135 24.807736 0.36064213E+03 0.78554015E+04 6.792124 5.953984 0.618593 2.303126 0.996308 24.369301 61.212600 0.762858 0.368613 -1.130142 0.045318 -0.001435 0.000989 0.045352 0.111402 -0.001448 0.001260 0.189528 0.138612 -0.169371 0.046210 0.123161 7.299042 9.923269 2.115693 -0.066720 6.523610 -0.215351 5.450247 0.000002 429 O 12.440659 -1.960196 18.933259 -0.319135 24.807916 0.36064530E+03 0.78554902E+04 6.792167 5.954019 0.618587 2.303124 0.996308 24.369345 61.212841 0.762854 0.368614 -1.130141 0.045318 -0.000138 -0.001736 0.045352 -0.054449 0.097199 0.070411 0.065378 -0.233836 -0.169371 0.046211 0.123161 7.299089 9.923333 -1.000067 1.865621 5.532126 -0.357110 6.441807 0.000002 430 O 3.430259 15.416585 11.164209 -0.319134 24.807222 0.36063283E+03 0.78551429E+04 6.792005 5.953886 0.618624 2.303138 0.996308 24.369154 61.211877 0.762870 0.368610 -1.130145 0.045317 -0.001574 -0.000749 0.045351 0.056955 0.095755 -0.071673 0.067572 -0.227260 -0.169371 0.046207 0.123164 7.298907 9.923061 1.115613 1.798850 5.904987 0.572444 6.068674 0.000002 431 O 3.430259 9.634319 7.769050 -0.319135 24.807736 0.36064213E+03 0.78554015E+04 6.792124 5.953984 0.618593 2.303126 0.996308 24.369301 61.212600 0.762858 0.368613 -1.130142 0.045318 0.001435 -0.000989 0.045352 -0.111402 0.001448 0.001260 0.189528 0.138612 -0.169371 0.046210 0.123161 7.299042 9.923269 -2.115693 0.066720 6.523610 -0.215351 5.450247 0.000002 432 O 3.430259 15.465746 4.459040 -0.319135 24.807914 0.36064527E+03 0.78554893E+04 6.792166 5.954019 0.618587 2.303124 0.996308 24.369345 61.212839 0.762854 0.368614 -1.130141 0.045318 0.000138 0.001736 0.045352 0.054449 -0.097199 0.070411 0.065378 -0.233836 -0.169371 0.046211 0.123161 7.299088 9.923332 1.000066 -1.865621 5.532126 -0.357110 6.441806 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000008 The total net atomic charge of the unit cell is -0.000008 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= 1314060 The rms potential error without charges in kcal/mol is= 12.93002 The rms potential error with partial charges in kcal/mol is= 1.12906 The RRMSE value at monopole order= 0.08732 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.12219 The RRMSE value at monopole order with cloud penetration is= 0.08679 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.78232 The RRMSE value at dipole order= 0.06050 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.77856 The RRMSE value at dipole order with cloud penetration= 0.06021 ****************************************************** 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.