320 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.502000 0.000000 0.000000 }, { 0.000000 15.465000 0.000000 }, { 0.000000 0.000000 32.416000 }] In 9.753440 14.285948 21.356309 1.599082 In 3.742889 12.653154 12.368001 1.579222 In 10.499560 1.179052 5.148309 1.599363 In 3.008111 2.811846 28.576001 1.579343 In 3.748560 6.553448 27.267691 1.599364 In 9.759111 4.920654 3.839999 1.579343 In 3.002440 8.911552 11.059691 1.599083 In 10.493889 10.544346 20.047999 1.579222 In 3.748560 1.179052 11.059691 1.599083 In 9.759111 2.811846 20.047999 1.579223 In 3.002440 14.285948 27.267691 1.599363 In 10.493889 12.653154 3.839999 1.579343 In 9.753440 8.911552 5.148309 1.599363 In 3.742889 10.544346 28.576001 1.579344 In 10.499560 6.553448 21.356309 1.599082 In 3.008111 4.920654 12.368001 1.579222 H -0.021603 15.342827 24.623194 0.160390 H 0.365904 3.883261 26.039773 0.127740 H 12.396186 4.746208 24.483805 0.158208 H 5.892273 11.125521 15.728243 0.128379 H 7.218169 10.601258 17.485190 0.148960 H 6.929226 14.602053 18.729965 0.137080 H 5.480462 15.052085 17.031366 0.130461 H 11.811550 13.078751 20.198410 0.402064 H 10.480252 0.204138 19.076816 0.396353 H 6.772603 0.122174 8.415194 0.160371 H 6.385096 11.581739 9.831773 0.127676 H 7.856814 10.718792 8.275805 0.158223 H 0.858727 4.339479 31.936243 0.128400 H 13.034831 4.863743 1.277190 0.148969 H 13.323774 0.862947 2.521965 0.137086 H 1.270538 0.412916 0.823366 0.130454 H 8.441450 2.386249 3.990410 0.401898 H 9.772748 15.260862 2.868816 0.396368 H 0.021603 7.610327 24.000806 0.160370 H 13.136096 11.615762 22.584227 0.127676 H 1.105814 12.478708 24.140195 0.158222 H 7.609727 3.393021 0.479757 0.128400 H 6.283831 2.868758 31.138810 0.148970 H 6.572774 6.869553 29.894035 0.137086 H 8.021538 7.319585 31.592634 0.130454 H 1.690450 5.346251 28.425590 0.401897 H 3.021748 7.936638 29.547184 0.396368 H 6.729397 7.854674 7.792806 0.160390 H 7.116904 3.849239 6.376227 0.127740 H 5.645186 2.986292 7.932195 0.158208 H 12.643273 12.071979 16.687757 0.128379 H 0.467169 12.596243 14.930810 0.148958 H 0.178226 8.595447 13.686035 0.137080 H 12.231462 8.145415 15.384634 0.130461 H 5.060550 10.118749 12.217590 0.402063 H 3.729252 7.528362 13.339184 0.396352 H 0.021603 0.122174 7.792806 0.160390 H 13.136096 11.581739 6.376227 0.127740 H 1.105814 10.718792 7.932195 0.158208 H 7.609727 4.339479 16.687757 0.128379 H 6.283831 4.863743 14.930810 0.148958 H 6.572774 0.862947 13.686035 0.137080 H 8.021538 0.412916 15.384634 0.130461 H 1.690450 2.386249 12.217590 0.402063 H 3.021748 15.260862 13.339184 0.396351 H 6.729397 15.342827 24.000806 0.160370 H 7.116904 3.883261 22.584227 0.127675 H 5.645186 4.746208 24.140195 0.158222 H 12.643273 11.125521 0.479757 0.128400 H 0.467169 10.601258 31.138810 0.148970 H 0.178226 14.602053 29.894035 0.137086 H 12.231462 15.052085 31.592634 0.130454 H 5.060550 13.078751 28.425590 0.401897 H 3.729252 0.204138 29.547184 0.396368 H -0.021603 7.854674 8.415194 0.160371 H 0.365904 3.849239 9.831773 0.127676 H 12.396186 2.986292 8.275805 0.158223 H 5.892273 12.071979 31.936243 0.128400 H 7.218169 12.596243 1.277190 0.148969 H 6.929226 8.595447 2.521965 0.137086 H 5.480462 8.145415 0.823366 0.130454 H 11.811550 10.118749 3.990410 0.401898 H 10.480252 7.528362 2.868816 0.396367 H 6.772603 7.610327 24.623194 0.160390 H 6.385096 11.615762 26.039773 0.127739 H 7.856814 12.478708 24.483805 0.158208 H 0.858727 3.393021 15.728243 0.128379 H 13.034831 2.868758 17.485190 0.148959 H 13.323774 6.869553 18.729965 0.137079 H 1.270538 7.319585 17.031366 0.130460 H 8.441450 5.346251 20.198410 0.402063 H 9.772748 7.936638 19.076816 0.396352 C 12.406988 1.278956 23.683130 -0.017456 C 13.256264 0.779436 24.568086 -0.134676 C 0.298394 1.817137 25.449802 -0.020156 C -0.036455 3.320336 25.417386 -0.046111 C 12.621670 3.844599 24.529187 -0.084250 C 12.108594 2.831642 23.657197 -0.006583 C 11.858807 0.066500 22.788448 0.633670 C 11.291723 3.491997 22.619885 0.547957 C 1.230032 1.302153 26.380141 0.568365 C 4.883673 13.589096 15.005366 0.529731 C 5.732949 13.258145 16.101027 -0.002053 C 6.189317 11.785877 16.311731 -0.092775 C 6.967032 11.470391 17.274486 -0.088958 C 7.426100 12.709137 18.026538 -0.000115 C 6.768553 13.984999 18.052470 -0.065808 C 5.930078 14.240172 17.073507 -0.089670 C 8.395544 12.467883 19.018467 0.577355 C 7.846012 14.186045 7.475130 -0.017441 C 6.996736 14.685564 8.360086 -0.134718 C 6.452606 13.647863 9.241802 -0.020271 C 6.787455 12.144665 9.209386 -0.046077 C 7.631330 11.620401 8.321187 -0.084304 C 8.144406 12.633358 7.449197 -0.006346 C 8.394193 15.398501 6.580448 0.633573 C 8.961277 11.973003 6.411885 0.547959 C 5.520968 14.162847 10.172141 0.568418 C 1.867327 1.875905 31.213366 0.529643 C 1.018051 2.206856 32.309027 -0.002107 C 0.561683 3.679124 0.103731 -0.092712 C 13.285968 3.994610 1.066486 -0.089034 C 12.826900 2.755863 1.818538 0.000087 C -0.017553 1.480001 1.844470 -0.065875 C 0.820922 1.224828 0.865507 -0.089632 C 11.857456 2.997117 2.810467 0.577441 C 1.095012 9.011456 24.940870 -0.017440 C 0.245736 8.511936 24.055914 -0.134718 C 13.203606 9.549637 23.174198 -0.020271 C 0.036455 11.052836 23.206614 -0.046076 C 0.880330 11.577099 24.094813 -0.084305 C 1.393406 10.564141 24.966803 -0.006345 C 1.643193 7.798999 25.835552 0.633571 C 2.210277 11.224497 26.004115 0.547959 C 12.271968 9.034653 22.243859 0.568418 C 8.618327 5.856595 1.202634 0.529644 C 7.769051 5.525645 0.106973 -0.002108 C 7.312683 4.053377 32.312269 -0.092712 C 6.534968 3.737890 31.349514 -0.089034 C 6.075900 4.976637 30.597462 0.000087 C 6.733447 6.252499 30.571530 -0.065875 C 7.571922 6.507672 31.550493 -0.089632 C 5.106456 4.735383 29.605533 0.577441 C 5.655988 6.453545 8.732870 -0.017456 C 6.505264 6.953064 7.847914 -0.134676 C 7.049394 5.915362 6.966198 -0.020156 C 6.714545 4.412165 6.998614 -0.046110 C 5.870670 3.887901 7.886813 -0.084250 C 5.357594 4.900859 8.758803 -0.006583 C 5.107807 7.666000 9.627552 0.633669 C 4.540723 4.240503 9.796115 0.547957 C 7.981032 6.430347 6.035859 0.568365 C 11.634673 9.608404 17.410634 0.529732 C 12.483949 9.939356 16.314973 -0.002054 C 12.940317 11.411624 16.104269 -0.092775 C 0.216032 11.727109 15.141514 -0.088957 C 0.675100 10.488363 14.389462 -0.000116 C 0.017553 9.212501 14.363530 -0.065808 C 12.681078 8.957328 15.342493 -0.089670 C 1.644544 10.729617 13.397533 0.577356 C 1.095012 14.186045 8.732870 -0.017456 C 0.245736 14.685564 7.847914 -0.134676 C 13.203606 13.647863 6.966198 -0.020156 C 0.036455 12.144665 6.998614 -0.046111 C 0.880330 11.620401 7.886813 -0.084250 C 1.393406 12.633358 8.758803 -0.006583 C 1.643193 15.398501 9.627552 0.633669 C 2.210277 11.973003 9.796115 0.547957 C 12.271968 14.162847 6.035859 0.568365 C 8.618327 1.875905 17.410634 0.529733 C 7.769051 2.206856 16.314973 -0.002055 C 7.312683 3.679124 16.104269 -0.092775 C 6.534968 3.994610 15.141514 -0.088957 C 6.075900 2.755863 14.389462 -0.000116 C 6.733447 1.480001 14.363530 -0.065808 C 7.571922 1.224828 15.342493 -0.089670 C 5.106456 2.997117 13.397533 0.577356 C 5.655988 1.278956 24.940870 -0.017440 C 6.505264 0.779436 24.055914 -0.134718 C 7.049394 1.817137 23.174198 -0.020271 C 6.714545 3.320336 23.206614 -0.046075 C 5.870670 3.844599 24.094813 -0.084304 C 5.357594 2.831642 24.966803 -0.006346 C 5.107807 0.066500 25.835552 0.633571 C 4.540723 3.491997 26.004115 0.547959 C 7.981032 1.302153 22.243859 0.568418 C 11.634673 13.589096 1.202634 0.529645 C 12.483949 13.258145 0.106973 -0.002109 C 12.940317 11.785877 32.312269 -0.092711 C 0.216032 11.470391 31.349514 -0.089034 C 0.675100 12.709137 30.597462 0.000087 C 0.017553 13.984999 30.571530 -0.065875 C 12.681078 14.240172 31.550493 -0.089632 C 1.644544 12.467883 29.605533 0.577441 C 12.406988 6.453545 7.475130 -0.017441 C 13.256264 6.953064 8.360086 -0.134718 C 0.298394 5.915362 9.241802 -0.020271 C -0.036455 4.412165 9.209386 -0.046076 C 12.621670 3.887901 8.321187 -0.084304 C 12.108594 4.900859 7.449197 -0.006346 C 11.858807 7.666000 6.580448 0.633574 C 11.291723 4.240503 6.411885 0.547959 C 1.230032 6.430347 10.172141 0.568418 C 4.883673 9.608404 31.213366 0.529644 C 5.732949 9.939356 32.309027 -0.002108 C 6.189317 11.411624 0.103731 -0.092712 C 6.967032 11.727109 1.066486 -0.089033 C 7.426100 10.488363 1.818538 0.000086 C 6.768553 9.212501 1.844470 -0.065875 C 5.930078 8.957328 0.865507 -0.089632 C 8.395544 10.729617 2.810467 0.577441 C 7.846012 9.011456 23.683130 -0.017456 C 6.996736 8.511936 24.568086 -0.134677 C 6.452606 9.549637 25.449802 -0.020156 C 6.787455 11.052836 25.417386 -0.046110 C 7.631330 11.577099 24.529187 -0.084252 C 8.144406 10.564141 23.657197 -0.006582 C 8.394193 7.798999 22.788448 0.633668 C 8.961277 11.224497 22.619885 0.547956 C 5.520968 9.034653 26.380141 0.568365 C 1.867327 5.856595 15.005366 0.529731 C 1.018051 5.525645 16.101027 -0.002054 C 0.561683 4.053377 16.311731 -0.092775 C 13.285968 3.737890 17.274486 -0.088958 C 12.826900 4.976637 18.026538 -0.000115 C -0.017553 6.252499 18.052470 -0.065808 C 0.820922 6.507672 17.073507 -0.089670 C 11.857456 4.735383 19.018467 0.577355 O 10.755693 15.362931 22.912601 -0.494509 O 12.470447 14.741238 22.078538 -0.501835 O 10.906916 4.800336 22.834155 -0.566592 O 11.110796 2.698643 21.593270 -0.543637 O 1.656695 2.304285 27.106259 -0.543268 O 1.523026 15.406233 26.353884 -0.560486 O 4.913378 12.690579 14.019920 -0.578634 O 4.245029 14.728866 15.073440 -0.436102 O 9.096297 11.385333 18.782155 -0.553170 O 8.410396 13.346295 20.014935 -0.574719 O 10.966324 12.795741 20.464221 -0.926722 O 10.122449 0.480961 19.888188 -0.896097 O 9.497307 0.102069 6.704601 -0.494912 O 7.782553 0.723762 5.870538 -0.501180 O 9.346084 10.664664 6.626155 -0.566819 O 9.142204 12.766358 5.385270 -0.543648 O 5.094305 13.160715 10.898259 -0.543399 O 5.227974 0.058767 10.145884 -0.560524 O 1.837622 2.774421 30.227920 -0.578435 O 2.505971 0.736134 31.281440 -0.435734 O 11.156703 4.079667 2.574155 -0.553177 O 11.842604 2.118705 3.806935 -0.575120 O 9.286676 2.669259 4.256221 -0.928529 O 10.130551 14.984039 3.680188 -0.895910 O 2.746307 7.630431 25.711399 -0.494912 O 1.031553 7.008738 26.545462 -0.501179 O 2.595084 12.532836 25.789845 -0.566819 O 2.391204 10.431143 27.030730 -0.543648 O 11.845305 10.036785 21.517741 -0.543399 O 11.978974 7.673733 22.270116 -0.560524 O 8.588622 4.958079 2.188080 -0.578435 O 9.256971 6.996366 1.134560 -0.435736 O 4.405703 3.652833 29.841845 -0.553177 O 5.091604 5.613795 28.609065 -0.575120 O 2.535676 5.063241 28.159779 -0.928528 O 3.379551 8.213462 28.735812 -0.895912 O 4.004693 7.834569 9.503399 -0.494509 O 5.719447 8.456262 10.337462 -0.501834 O 4.155916 2.932164 9.581845 -0.566592 O 4.359796 5.033858 10.822730 -0.543637 O 8.407695 5.428215 5.309741 -0.543268 O 8.274026 7.791267 6.062116 -0.560487 O 11.664378 10.506921 18.396080 -0.578634 O 10.996029 8.468634 17.342560 -0.436104 O 2.345297 11.812167 13.633845 -0.553169 O 1.659396 9.851205 12.401065 -0.574720 O 4.215324 10.401759 11.951779 -0.926723 O 3.371449 7.251539 12.527812 -0.896096 O 2.746307 0.102069 9.503399 -0.494509 O 1.031553 0.723762 10.337462 -0.501834 O 2.595084 10.664664 9.581845 -0.566592 O 2.391204 12.766358 10.822730 -0.543637 O 11.845305 13.160715 5.309741 -0.543268 O 11.978974 0.058767 6.062116 -0.560486 O 8.588622 2.774421 18.396080 -0.578634 O 9.256971 0.736134 17.342560 -0.436105 O 4.405703 4.079667 13.633845 -0.553169 O 5.091604 2.118705 12.401065 -0.574720 O 2.535676 2.669259 11.951779 -0.926723 O 3.379551 14.984039 12.527812 -0.896095 O 4.004693 15.362931 25.711399 -0.494911 O 5.719447 14.741238 26.545462 -0.501179 O 4.155916 4.800336 25.789845 -0.566819 O 4.359796 2.698643 27.030730 -0.543648 O 8.407695 2.304285 21.517741 -0.543399 O 8.274026 15.406233 22.270116 -0.560524 O 11.664378 12.690579 2.188080 -0.578435 O 10.996029 14.728866 1.134560 -0.435737 O 2.345297 11.385333 29.841845 -0.553178 O 1.659396 13.346295 28.609065 -0.575120 O 4.215324 12.795741 28.159779 -0.928529 O 3.371449 0.480961 28.735812 -0.895909 O 10.755693 7.834569 6.704601 -0.494913 O 12.470447 8.456262 5.870538 -0.501182 O 10.906916 2.932164 6.626155 -0.566819 O 11.110796 5.033858 5.385270 -0.543648 O 1.656695 5.428215 10.898259 -0.543398 O 1.523026 7.791267 10.145884 -0.560524 O 4.913378 10.506921 30.227920 -0.578435 O 4.245029 8.468634 31.281440 -0.435735 O 9.096297 11.812167 2.574155 -0.553177 O 8.410396 9.851205 3.806935 -0.575120 O 10.966324 10.401759 4.256221 -0.928529 O 10.122449 7.251539 3.680188 -0.895908 O 9.497307 7.630431 22.912601 -0.494508 O 7.782553 7.008738 22.078538 -0.501830 O 9.346084 12.532836 22.834155 -0.566592 O 9.142204 10.431143 21.593270 -0.543638 O 5.094305 10.036785 27.106259 -0.543268 O 5.227974 7.673733 26.353884 -0.560487 O 1.837622 4.958079 14.019920 -0.578634 O 2.505971 6.996366 15.073440 -0.436103 O 11.156703 3.652833 18.782155 -0.553169 O 11.842604 5.613795 20.014935 -0.574719 O 9.286676 5.063241 20.464221 -0.926723 O 10.130551 8.213462 19.888188 -0.896096 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 In 9.753440 14.285948 21.356309 1.599082 154.812798 0.33030143E+04 0.11702000E+06 19.151618 15.371882 0.778565 2.001535 0.998763 69.115608 177.753902 0.644439 0.268272 -1.308677 -0.031392 -0.013673 0.004606 0.034549 0.007563 -0.028222 -0.023181 0.038964 0.055108 -0.038551 -0.010876 0.049426 23.818149 18.104828 1.186149 2.951213 32.655993 5.644971 20.693626 0.003804 2 In 3.742889 12.653154 12.368001 1.579222 159.822577 0.31107138E+04 0.10868352E+06 19.616017 14.894057 0.782942 2.009419 0.997508 68.888594 176.559658 0.655549 0.267422 -1.308309 0.013233 -0.009389 -0.009347 0.018725 -0.101873 -0.024472 0.016559 -0.018642 -0.114371 -0.084369 -0.042016 0.126384 25.752688 21.412197 7.796451 1.039933 23.551569 -3.239885 32.294298 0.000855 3 In 10.499560 1.179052 5.148309 1.599363 154.804606 0.33025743E+04 0.11700074E+06 19.151270 15.371029 0.777731 2.001375 0.998758 69.108962 177.735193 0.644444 0.268278 -1.308667 0.031330 0.013732 0.004547 0.034508 0.007592 0.028194 0.023131 0.038756 0.054878 -0.038403 -0.010931 0.049334 23.818458 18.104402 1.185415 -2.951004 32.656979 -5.646941 20.693992 -0.001601 4 In 3.008111 2.811846 28.576001 1.579343 159.812334 0.31105194E+04 0.10867504E+06 19.615290 14.893667 0.782719 2.009381 0.997506 68.885927 176.551548 0.655553 0.267425 -1.308306 -0.013255 0.009611 -0.009392 0.018875 -0.101822 0.024392 -0.016482 -0.018593 -0.114410 -0.084306 -0.041994 0.126301 25.751552 21.410638 7.795968 -1.039810 23.552471 3.239425 32.291548 0.001035 5 In 3.748560 6.553448 27.267691 1.599364 154.804217 0.33025650E+04 0.11700033E+06 19.151239 15.371008 0.777731 2.001375 0.998758 69.108878 177.734889 0.644445 0.268278 -1.308667 0.031328 -0.013734 -0.004545 0.034507 -0.007592 -0.028194 0.023131 0.038757 0.054879 -0.038404 -0.010931 0.049335 23.818413 18.104372 -1.185406 2.950997 32.656916 -5.646924 20.693951 -0.001599 6 In 9.759111 4.920654 3.839999 1.579343 159.812331 0.31105199E+04 0.10867506E+06 19.615290 14.893668 0.782718 2.009381 0.997506 68.885931 176.551560 0.655553 0.267425 -1.308306 -0.013254 -0.009610 0.009392 0.018874 0.101821 -0.024392 -0.016482 -0.018593 -0.114410 -0.084306 -0.041994 0.126300 25.751549 21.410633 -7.795966 1.039813 23.552472 3.239424 32.291543 0.001034 7 In 3.002440 8.911552 11.059691 1.599083 154.812663 0.33030105E+04 0.11701982E+06 19.151603 15.371869 0.778570 2.001537 0.998763 69.115591 177.753801 0.644439 0.268272 -1.308677 -0.031392 0.013673 -0.004607 0.034549 -0.007564 0.028222 -0.023182 0.038966 0.055107 -0.038551 -0.010875 0.049427 23.818131 18.104818 -1.186145 -2.951211 32.655968 5.644968 20.693608 0.003806 8 In 10.493889 10.544346 20.047999 1.579222 159.822618 0.31107148E+04 0.10868356E+06 19.616024 14.894061 0.782938 2.009417 0.997508 68.888591 176.559676 0.655549 0.267422 -1.308309 0.013233 0.009388 0.009347 0.018725 0.101873 0.024472 0.016559 -0.018643 -0.114370 -0.084369 -0.042016 0.126384 25.752695 21.412200 -7.796454 -1.039941 23.551580 -3.239877 32.294305 0.000854 9 In 3.748560 1.179052 11.059691 1.599083 154.812612 0.33030095E+04 0.11701977E+06 19.151597 15.371865 0.778572 2.001538 0.998763 69.115591 177.753780 0.644439 0.268272 -1.308678 0.031391 0.013672 -0.004607 0.034548 0.007564 -0.028222 -0.023182 0.038966 0.055110 -0.038552 -0.010875 0.049427 23.818124 18.104812 1.186144 2.951210 32.655956 5.644965 20.693603 0.003804 10 In 9.759111 2.811846 20.047999 1.579223 159.822622 0.31107142E+04 0.10868354E+06 19.616023 14.894059 0.782938 2.009418 0.997508 68.888588 176.559657 0.655549 0.267422 -1.308309 -0.013233 0.009389 0.009347 0.018725 -0.101874 -0.024472 0.016558 -0.018641 -0.114370 -0.084369 -0.042015 0.126384 25.752698 21.412203 7.796453 1.039945 23.551572 -3.239882 32.294319 0.000854 11 In 3.002440 14.285948 27.267691 1.599363 154.804269 0.33025659E+04 0.11700037E+06 19.151242 15.371009 0.777732 2.001376 0.998758 69.108897 177.734943 0.644445 0.268278 -1.308667 -0.031328 -0.013732 -0.004549 0.034507 0.007593 0.028194 0.023131 0.038757 0.054876 -0.038404 -0.010930 0.049334 23.818419 18.104377 1.185409 -2.950999 32.656917 -5.646935 20.693961 -0.001600 12 In 10.493889 12.653154 3.839999 1.579343 159.812459 0.31105224E+04 0.10867518E+06 19.615302 14.893676 0.782713 2.009379 0.997506 68.885940 176.551620 0.655552 0.267425 -1.308305 0.013255 -0.009609 0.009392 0.018874 -0.101822 0.024393 -0.016481 -0.018595 -0.114412 -0.084307 -0.041995 0.126302 25.751569 21.410650 7.795974 -1.039814 23.552492 3.239427 32.291566 0.001032 13 In 9.753440 8.911552 5.148309 1.599363 154.804434 0.33025695E+04 0.11700053E+06 19.151257 15.371019 0.777730 2.001375 0.998758 69.108917 177.735036 0.644445 0.268278 -1.308667 -0.031328 0.013733 0.004546 0.034507 -0.007593 -0.028195 0.023131 0.038757 0.054876 -0.038403 -0.010931 0.049334 23.818441 18.104392 -1.185417 2.951005 32.656952 -5.646940 20.693979 -0.001601 14 In 3.742889 10.544346 28.576001 1.579344 159.812324 0.31105194E+04 0.10867504E+06 19.615290 14.893667 0.782716 2.009380 0.997506 68.885918 176.551527 0.655553 0.267425 -1.308306 0.013255 0.009610 -0.009392 0.018874 0.101822 -0.024392 -0.016481 -0.018594 -0.114411 -0.084307 -0.041994 0.126301 25.751550 21.410634 -7.795968 1.039810 23.552480 3.239421 32.291535 0.001034 15 In 10.499560 6.553448 21.356309 1.599082 154.812648 0.33030110E+04 0.11701984E+06 19.151604 15.371872 0.778568 2.001536 0.998763 69.115588 177.753805 0.644439 0.268272 -1.308677 0.031392 -0.013672 0.004606 0.034549 -0.007564 0.028222 -0.023182 0.038965 0.055108 -0.038552 -0.010875 0.049427 23.818128 18.104808 -1.186141 -2.951206 32.655971 5.644965 20.693605 0.003802 16 In 3.008111 4.920654 12.368001 1.579222 159.822585 0.31107141E+04 0.10868353E+06 19.616018 14.894058 0.782941 2.009418 0.997508 68.888597 176.559669 0.655549 0.267422 -1.308309 -0.013233 -0.009389 -0.009347 0.018725 0.101874 0.024472 0.016559 -0.018641 -0.114371 -0.084369 -0.042016 0.126385 25.752688 21.412197 -7.796450 -1.039935 23.551567 -3.239885 32.294301 0.000856 17 H -0.021603 15.342827 24.623194 0.160390 0.942756 0.66152937E+01 0.61959412E+02 1.598315 1.513597 -1.037006 2.425647 0.998282 3.167874 8.675725 0.503553 1.298681 -0.705995 0.007409 -0.040101 0.001080 0.040794 0.001881 -0.003827 0.000850 -0.018183 -0.036307 -0.013575 -0.001768 0.015343 1.639706 1.449182 -0.200028 0.197872 2.061137 -0.056259 1.408800 -0.000294 18 H 0.365904 3.883261 26.039773 0.127740 1.050422 0.73968569E+01 0.71111236E+02 1.697986 1.581788 -1.035181 2.402246 0.997599 3.377645 9.316062 0.502267 1.268471 -0.711457 0.014218 0.033456 0.025594 0.044458 -0.000555 0.002756 0.007817 -0.013090 0.001587 -0.008653 -0.003150 0.011803 1.768077 1.690705 0.223304 0.465432 1.751014 0.305374 1.862512 0.000148 19 H 12.396186 4.746208 24.483805 0.158208 0.980998 0.67178045E+01 0.62725734E+02 1.601684 1.494788 -0.863985 2.501583 0.999683 3.073399 8.215937 0.525926 1.247278 -0.718118 -0.008235 0.042376 0.003763 0.043332 -0.000995 -0.001265 0.006197 -0.022924 -0.015131 -0.009358 -0.006536 0.015894 1.657709 1.417715 -0.225496 0.158249 2.178664 -0.109346 1.376747 -0.000298 20 H 5.892273 11.125521 15.728243 0.128379 1.042118 0.72467505E+01 0.68086731E+02 1.582641 1.486514 -0.862835 2.481521 0.999417 3.083711 7.932398 0.570113 1.143474 -0.743290 -0.007123 -0.035081 -0.020856 0.041430 -0.000193 0.006937 0.006420 -0.024559 -0.014238 -0.015247 -0.001472 0.016718 1.628486 1.464078 0.203517 0.348997 1.654005 0.337824 1.767375 -0.000246 21 H 7.218169 10.601258 17.485190 0.148960 0.995228 0.68527847E+01 0.63497125E+02 1.542483 1.453902 -0.822242 2.517093 0.999769 2.942803 7.519627 0.571459 1.156736 -0.741087 0.005206 -0.041375 0.005527 0.042066 -0.000265 0.005849 0.000253 -0.030403 -0.010858 -0.016131 -0.000885 0.017016 1.572022 1.410761 -0.249585 0.184481 1.924286 -0.220616 1.381019 -0.000098 22 H 6.929226 14.602053 18.729965 0.137080 1.042918 0.74039177E+01 0.70795250E+02 1.664316 1.565965 -0.859557 2.490409 0.999382 3.198340 8.636925 0.515739 1.242035 -0.719263 -0.000584 0.031836 0.029477 0.043390 -0.006996 -0.000500 0.013735 -0.014506 -0.006075 -0.013606 -0.005634 0.019240 1.716559 1.447442 0.115014 0.286019 1.730914 0.378400 1.971322 -0.000240 23 H 5.480462 15.052085 17.031366 0.130461 1.118408 0.82191689E+01 0.80098666E+02 1.697942 1.615482 -0.922082 2.454500 0.998940 3.215164 8.564112 0.527839 1.190714 -0.732076 -0.018686 0.034948 0.006890 0.040225 -0.010191 -0.001392 0.010257 -0.018113 -0.003762 -0.013942 -0.005211 0.019153 1.720918 1.615922 -0.335258 0.157438 2.040299 -0.103900 1.506533 0.000512 24 H 11.811550 13.078751 20.198410 0.402064 0.740179 0.52863230E+01 0.47670484E+02 1.476590 1.448811 -1.571284 2.282473 0.998188 2.550988 7.274052 0.456151 1.489022 -0.669986 0.031668 0.006507 -0.009779 0.033776 0.003573 -0.007872 -0.002888 0.019014 -0.023835 -0.011074 -0.005813 0.016888 1.488839 1.641343 0.078004 -0.078444 1.434026 0.012378 1.391148 -0.000160 25 H 10.480252 0.204138 19.076816 0.396353 0.808080 0.59546771E+01 0.55422155E+02 1.549919 1.520575 -1.819498 2.134384 0.997866 2.846711 8.296590 0.451952 1.456092 -0.672497 0.012814 -0.011090 -0.024806 0.030042 -0.002780 -0.012451 0.009708 0.000855 -0.006336 -0.015198 -0.001744 0.016942 1.568083 1.420513 -0.050838 -0.037705 1.475832 0.041076 1.807903 -0.000823 26 H 6.772603 0.122174 8.415194 0.160371 0.942831 0.66159704E+01 0.61967322E+02 1.598394 1.513669 -1.037049 2.425615 0.998281 3.168041 8.676287 0.503544 1.298672 -0.705997 -0.007402 0.040098 0.001081 0.040790 0.001881 0.003823 -0.000846 -0.018174 -0.036315 -0.013574 -0.001766 0.015340 1.639789 1.449255 -0.200039 -0.197890 2.061243 0.056261 1.408870 -0.000301 27 H 6.385096 11.581739 9.831773 0.127676 1.050490 0.73973998E+01 0.71117067E+02 1.697997 1.581797 -1.034733 2.402415 0.997602 3.377708 9.315979 0.502293 1.268393 -0.711475 -0.014208 -0.033457 0.025589 0.044453 -0.000554 -0.002764 -0.007825 -0.013104 0.001600 -0.008666 -0.003150 0.011816 1.768087 1.690713 0.223305 -0.465432 1.751027 -0.305373 1.862520 0.000148 28 H 7.856814 10.718792 8.275805 0.158223 0.981042 0.67182053E+01 0.62730648E+02 1.601747 1.494844 -0.864154 2.501497 0.999683 3.073522 8.216443 0.525908 1.247296 -0.718113 0.008232 -0.042373 0.003757 0.043329 -0.000987 0.001273 -0.006201 -0.022936 -0.015129 -0.009370 -0.006531 0.015901 1.657778 1.417773 -0.225509 -0.158263 2.178758 0.109356 1.376803 -0.000352 29 H 0.858727 4.339479 31.936243 0.128400 1.042059 0.72462458E+01 0.68081267E+02 1.582637 1.486508 -0.862673 2.481624 0.999419 3.083583 7.932203 0.570084 1.143543 -0.743274 0.007123 0.035088 -0.020863 0.041439 -0.000193 -0.006937 -0.006421 -0.024557 -0.014225 -0.015245 -0.001471 0.016716 1.628486 1.464075 0.203523 -0.349001 1.654004 -0.337835 1.767379 0.000267 30 H 13.034831 4.863743 1.277190 0.148969 0.995140 0.68520237E+01 0.63487914E+02 1.542346 1.453785 -0.822334 2.517055 0.999769 2.942683 7.519039 0.571506 1.156679 -0.741101 -0.005205 0.041375 0.005527 0.042066 -0.000268 -0.005847 -0.000252 -0.030413 -0.010845 -0.016134 -0.000884 0.017018 1.571877 1.410641 -0.249542 -0.184451 1.924086 0.220579 1.380903 0.000110 31 H 13.323774 0.862947 2.521965 0.137086 1.042971 0.74044213E+01 0.70801373E+02 1.664374 1.566018 -0.859742 2.490312 0.999381 3.198470 8.637397 0.515729 1.242035 -0.719262 0.000584 -0.031831 0.029475 0.043386 -0.006994 0.000507 -0.013738 -0.014515 -0.006092 -0.013603 -0.005644 0.019247 1.716619 1.447495 0.115016 -0.286038 1.730969 -0.378407 1.971393 0.000292 32 H 1.270538 0.412916 0.823366 0.130454 1.118415 0.82192157E+01 0.80099277E+02 1.697959 1.615495 -0.921997 2.454547 0.998941 3.215141 8.564073 0.527832 1.190728 -0.732073 0.018685 -0.034953 0.006889 0.040228 -0.010194 0.001389 -0.010253 -0.018115 -0.003754 -0.013946 -0.005206 0.019151 1.720937 1.615940 -0.335270 -0.157442 2.040327 0.103905 1.506544 -0.000523 33 H 8.441450 2.386249 3.990410 0.401898 0.741353 0.52971640E+01 0.47790846E+02 1.477765 1.449958 -1.573241 2.281153 0.998183 2.553620 7.282348 0.456149 1.488327 -0.670090 -0.031643 -0.006505 -0.009786 0.033754 0.003583 0.007908 0.002841 0.018961 -0.023935 -0.011086 -0.005810 0.016896 1.490033 1.642627 0.078041 0.078498 1.435216 -0.012425 1.392258 -0.000226 34 H 9.772748 15.260862 2.868816 0.396368 0.807945 0.59533689E+01 0.55407041E+02 1.549781 1.520439 -1.819334 2.134511 0.997865 2.846344 8.295352 0.451957 1.456151 -0.672489 -0.012822 0.011091 -0.024802 0.030042 -0.002758 0.012449 -0.009703 0.000904 -0.006309 -0.015196 -0.001733 0.016929 1.567941 1.420384 -0.050840 0.037718 1.475698 -0.041086 1.807740 0.000845 35 H 0.021603 7.610327 24.000806 0.160370 0.942831 0.66159674E+01 0.61967286E+02 1.598394 1.513669 -1.037050 2.425614 0.998281 3.168041 8.676286 0.503544 1.298672 -0.705997 -0.007402 -0.040098 -0.001081 0.040790 -0.001881 -0.003823 -0.000846 -0.018174 -0.036315 -0.013574 -0.001766 0.015340 1.639789 1.449255 0.200040 0.197890 2.061243 0.056261 1.408870 -0.000302 36 H 13.136096 11.615762 22.584227 0.127676 1.050489 0.73973872E+01 0.71116904E+02 1.697994 1.581795 -1.034729 2.402416 0.997602 3.377704 9.315960 0.502294 1.268392 -0.711476 -0.014208 0.033457 -0.025589 0.044453 0.000554 0.002764 -0.007825 -0.013104 0.001600 -0.008666 -0.003150 0.011816 1.768084 1.690711 -0.223305 0.465431 1.751024 -0.305372 1.862517 0.000147 37 H 1.105814 12.478708 24.140195 0.158222 0.981042 0.67182075E+01 0.62730665E+02 1.601747 1.494844 -0.864155 2.501496 0.999683 3.073522 8.216439 0.525909 1.247295 -0.718113 0.008232 0.042373 -0.003757 0.043329 0.000987 -0.001273 -0.006201 -0.022937 -0.015129 -0.009370 -0.006531 0.015901 1.657777 1.417772 0.225509 0.158263 2.178757 0.109356 1.376802 -0.000353 38 H 7.609727 3.393021 0.479757 0.128400 1.042061 0.72462656E+01 0.68081497E+02 1.582639 1.486509 -0.862675 2.481623 0.999419 3.083586 7.932212 0.570084 1.143542 -0.743274 0.007124 -0.035088 0.020863 0.041439 0.000193 0.006937 -0.006421 -0.024556 -0.014225 -0.015245 -0.001471 0.016716 1.628488 1.464076 -0.203523 0.349002 1.654006 -0.337835 1.767381 0.000270 39 H 6.283831 2.868758 31.138810 0.148970 0.995139 0.68520101E+01 0.63487759E+02 1.542345 1.453783 -0.822333 2.517055 0.999769 2.942682 7.519036 0.571507 1.156679 -0.741101 -0.005205 -0.041375 -0.005527 0.042066 0.000268 0.005847 -0.000252 -0.030413 -0.010845 -0.016134 -0.000884 0.017018 1.571875 1.410640 0.249542 0.184451 1.924083 0.220578 1.380902 0.000110 40 H 6.572774 6.869553 29.894035 0.137086 1.042971 0.74044202E+01 0.70801366E+02 1.664374 1.566019 -0.859742 2.490313 0.999381 3.198470 8.637400 0.515729 1.242036 -0.719262 0.000584 0.031831 -0.029475 0.043386 0.006994 -0.000507 -0.013738 -0.014515 -0.006092 -0.013603 -0.005644 0.019247 1.716620 1.447496 -0.115016 0.286038 1.730970 -0.378408 1.971394 0.000289 41 H 8.021538 7.319585 31.592634 0.130454 1.118418 0.82192518E+01 0.80099736E+02 1.697965 1.615501 -0.921997 2.454546 0.998941 3.215146 8.564099 0.527830 1.190730 -0.732073 0.018685 0.034953 -0.006889 0.040228 0.010194 -0.001389 -0.010253 -0.018115 -0.003754 -0.013946 -0.005206 0.019152 1.720943 1.615945 0.335271 0.157442 2.040335 0.103905 1.506549 -0.000527 42 H 1.690450 5.346251 28.425590 0.401897 0.741355 0.52971760E+01 0.47790982E+02 1.477767 1.449959 -1.573238 2.281153 0.998183 2.553624 7.282362 0.456148 1.488327 -0.670090 -0.031643 0.006505 0.009786 0.033754 -0.003583 -0.007909 0.002841 0.018961 -0.023935 -0.011086 -0.005810 0.016896 1.490035 1.642629 -0.078041 -0.078499 1.435218 -0.012425 1.392259 -0.000229 43 H 3.021748 7.936638 29.547184 0.396368 0.807938 0.59532975E+01 0.55406210E+02 1.549773 1.520431 -1.819322 2.134519 0.997865 2.846329 8.295296 0.451958 1.456153 -0.672489 -0.012822 -0.011091 0.024802 0.030042 0.002758 -0.012449 -0.009703 0.000905 -0.006309 -0.015195 -0.001734 0.016929 1.567932 1.420377 0.050840 -0.037718 1.475691 -0.041086 1.807728 0.000843 44 H 6.729397 7.854674 7.792806 0.160390 0.942756 0.66152991E+01 0.61959479E+02 1.598316 1.513598 -1.037006 2.425647 0.998282 3.167874 8.675728 0.503553 1.298682 -0.705995 0.007409 0.040101 -0.001080 0.040794 -0.001881 0.003827 0.000850 -0.018183 -0.036307 -0.013575 -0.001768 0.015343 1.639707 1.449183 0.200029 -0.197872 2.061139 -0.056259 1.408801 -0.000293 45 H 7.116904 3.849239 6.376227 0.127740 1.050421 0.73968534E+01 0.71111173E+02 1.697984 1.581786 -1.035179 2.402247 0.997599 3.377642 9.316043 0.502268 1.268468 -0.711458 0.014218 -0.033456 -0.025594 0.044458 0.000555 -0.002756 0.007817 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0.52863273E+01 0.47670542E+02 1.476592 1.448813 -1.571285 2.282473 0.998188 2.550990 7.274064 0.456150 1.489025 -0.669985 0.031668 -0.006507 0.009779 0.033776 -0.003573 0.007872 -0.002888 0.019014 -0.023835 -0.011074 -0.005813 0.016887 1.488841 1.641345 -0.078004 0.078444 1.434029 0.012378 1.391149 -0.000160 52 H 3.729252 7.528362 13.339184 0.396352 0.808078 0.59546628E+01 0.55421996E+02 1.549919 1.520574 -1.819495 2.134386 0.997866 2.846709 8.296586 0.451951 1.456094 -0.672497 0.012814 0.011090 0.024806 0.030042 0.002780 0.012451 0.009708 0.000856 -0.006336 -0.015198 -0.001744 0.016942 1.568082 1.420513 0.050838 0.037705 1.475832 0.041076 1.807902 -0.000823 53 H 0.021603 0.122174 7.792806 0.160390 0.942757 0.66153034E+01 0.61959526E+02 1.598317 1.513598 -1.037007 2.425646 0.998282 3.167875 8.675730 0.503553 1.298681 -0.705995 -0.007409 0.040101 -0.001080 0.040794 0.001881 -0.003827 0.000850 -0.018183 -0.036307 -0.013575 -0.001768 0.015343 1.639708 1.449183 -0.200028 0.197872 2.061139 -0.056259 1.408801 -0.000293 54 H 13.136096 11.581739 6.376227 0.127740 1.050422 0.73968548E+01 0.71111191E+02 1.697984 1.581786 -1.035179 2.402247 0.997599 3.377643 9.316046 0.502268 1.268468 -0.711458 -0.014218 -0.033456 -0.025594 0.044458 -0.000555 0.002756 0.007817 -0.013090 0.001587 -0.008653 -0.003150 0.011803 1.768075 1.690703 0.223304 0.465430 1.751012 0.305373 1.862509 0.000150 55 H 1.105814 10.718792 7.932195 0.158208 0.981000 0.67178204E+01 0.62725915E+02 1.601685 1.494789 -0.863986 2.501582 0.999683 3.073402 8.215945 0.525926 1.247277 -0.718118 0.008235 -0.042376 -0.003763 0.043332 -0.000995 -0.001265 0.006197 -0.022924 -0.015131 -0.009358 -0.006536 0.015894 1.657710 1.417716 -0.225496 0.158250 2.178666 -0.109347 1.376748 -0.000295 56 H 7.609727 4.339479 16.687757 0.128379 1.042119 0.72467559E+01 0.68086804E+02 1.582642 1.486516 -0.862836 2.481520 0.999417 3.083713 7.932408 0.570112 1.143475 -0.743290 0.007123 0.035081 0.020856 0.041430 -0.000193 0.006937 0.006420 -0.024559 -0.014238 -0.015247 -0.001472 0.016718 1.628488 1.464080 0.203517 0.348997 1.654006 0.337824 1.767377 -0.000246 57 H 6.283831 4.863743 14.930810 0.148958 0.995234 0.68528405E+01 0.63497803E+02 1.542493 1.453911 -0.822244 2.517092 0.999769 2.942812 7.519672 0.571454 1.156742 -0.741086 -0.005206 0.041375 -0.005527 0.042066 -0.000265 0.005849 0.000253 -0.030403 -0.010858 -0.016131 -0.000885 0.017016 1.572033 1.410770 -0.249588 0.184483 1.924300 -0.220618 1.381028 -0.000097 58 H 6.572774 0.862947 13.686035 0.137080 1.042919 0.74039295E+01 0.70795402E+02 1.664319 1.565967 -0.859557 2.490409 0.999382 3.198343 8.636940 0.515738 1.242036 -0.719263 0.000583 -0.031836 -0.029477 0.043390 -0.006996 -0.000500 0.013735 -0.014506 -0.006075 -0.013606 -0.005634 0.019240 1.716562 1.447444 0.115015 0.286020 1.730917 0.378401 1.971325 -0.000239 59 H 8.021538 0.412916 15.384634 0.130461 1.118412 0.82192054E+01 0.80099128E+02 1.697947 1.615487 -0.922085 2.454498 0.998940 3.215172 8.564145 0.527837 1.190716 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0.61967262E+02 1.598395 1.513670 -1.037050 2.425615 0.998281 3.168041 8.676293 0.503543 1.298675 -0.705996 0.007402 -0.040098 -0.001081 0.040790 0.001881 0.003823 -0.000846 -0.018174 -0.036315 -0.013574 -0.001766 0.015340 1.639790 1.449256 -0.200040 -0.197890 2.061244 0.056261 1.408871 -0.000302 63 H 7.116904 3.883261 22.584227 0.127675 1.050490 0.73973907E+01 0.71116937E+02 1.697994 1.581795 -1.034733 2.402414 0.997602 3.377705 9.315959 0.502295 1.268391 -0.711476 0.014208 0.033457 -0.025589 0.044453 -0.000554 -0.002764 -0.007825 -0.013104 0.001600 -0.008666 -0.003150 0.011816 1.768084 1.690711 0.223305 -0.465432 1.751023 -0.305372 1.862518 0.000147 64 H 5.645186 4.746208 24.140195 0.158222 0.981040 0.67181928E+01 0.62730487E+02 1.601745 1.494842 -0.864155 2.501497 0.999683 3.073518 8.216423 0.525909 1.247295 -0.718113 -0.008232 0.042373 -0.003757 0.043329 -0.000987 0.001273 -0.006201 -0.022937 -0.015129 -0.009370 -0.006531 0.015901 1.657775 1.417770 -0.225509 -0.158263 2.178754 0.109356 1.376800 -0.000353 65 H 12.643273 11.125521 0.479757 0.128400 1.042060 0.72462560E+01 0.68081381E+02 1.582638 1.486508 -0.862675 2.481623 0.999419 3.083584 7.932204 0.570085 1.143542 -0.743274 -0.007124 -0.035088 0.020863 0.041439 -0.000193 -0.006937 -0.006421 -0.024556 -0.014225 -0.015245 -0.001471 0.016716 1.628486 1.464075 0.203523 -0.349001 1.654005 -0.337835 1.767379 0.000270 66 H 0.467169 10.601258 31.138810 0.148970 0.995139 0.68520099E+01 0.63487750E+02 1.542344 1.453783 -0.822333 2.517055 0.999769 2.942681 7.519030 0.571507 1.156678 -0.741102 0.005205 -0.041375 -0.005527 0.042066 -0.000268 -0.005847 -0.000252 -0.030413 -0.010845 -0.016134 -0.000884 0.017018 1.571874 1.410639 -0.249541 -0.184450 1.924082 0.220578 1.380901 0.000108 67 H 0.178226 14.602053 29.894035 0.137086 1.042970 0.74044138E+01 0.70801282E+02 1.664373 1.566017 -0.859741 2.490313 0.999381 3.198469 8.637393 0.515729 1.242035 -0.719262 -0.000584 0.031831 -0.029475 0.043386 -0.006994 0.000507 -0.013738 -0.014515 -0.006092 -0.013603 -0.005644 0.019247 1.716618 1.447494 0.115016 -0.286038 1.730968 -0.378407 1.971392 0.000291 68 H 12.231462 15.052085 31.592634 0.130454 1.118422 0.82192897E+01 0.80100201E+02 1.697969 1.615504 -0.922003 2.454543 0.998941 3.215153 8.564124 0.527829 1.190730 -0.732073 -0.018685 0.034953 -0.006889 0.040228 -0.010194 0.001390 -0.010253 -0.018116 -0.003754 -0.013946 -0.005206 0.019152 1.720947 1.615949 -0.335272 -0.157443 2.040341 0.103906 1.506552 -0.000525 69 H 5.060550 13.078751 28.425590 0.401897 0.741354 0.52971700E+01 0.47790915E+02 1.477767 1.449959 -1.573241 2.281152 0.998183 2.553622 7.282356 0.456148 1.488328 -0.670090 0.031643 0.006505 0.009786 0.033754 0.003583 0.007909 0.002841 0.018960 -0.023935 -0.011086 -0.005810 0.016896 1.490035 1.642628 0.078041 0.078499 1.435217 -0.012425 1.392259 -0.000227 70 H 3.729252 0.204138 29.547184 0.396368 0.807935 0.59532747E+01 0.55405951E+02 1.549771 1.520429 -1.819319 2.134521 0.997865 2.846323 8.295278 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0.67181978E+01 0.62730552E+02 1.601746 1.494843 -0.864154 2.501497 0.999683 3.073520 8.216433 0.525909 1.247296 -0.718113 -0.008232 -0.042373 0.003757 0.043329 0.000987 -0.001273 -0.006201 -0.022936 -0.015129 -0.009370 -0.006531 0.015901 1.657776 1.417771 0.225509 0.158263 2.178755 0.109356 1.376801 -0.000352 74 H 5.892273 12.071979 31.936243 0.128400 1.042059 0.72462416E+01 0.68081211E+02 1.582636 1.486507 -0.862674 2.481624 0.999419 3.083582 7.932197 0.570085 1.143542 -0.743274 -0.007123 0.035088 -0.020863 0.041439 0.000193 0.006937 -0.006421 -0.024557 -0.014225 -0.015245 -0.001471 0.016716 1.628485 1.464074 -0.203523 0.349001 1.654003 -0.337834 1.767378 0.000268 75 H 7.218169 12.596243 1.277190 0.148969 0.995140 0.68520218E+01 0.63487883E+02 1.542345 1.453784 -0.822334 2.517055 0.999769 2.942682 7.519032 0.571507 1.156678 -0.741102 0.005205 0.041375 0.005527 0.042066 0.000268 0.005847 -0.000252 -0.030413 -0.010845 -0.016134 -0.000884 0.017018 1.571875 1.410640 0.249541 0.184450 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-1.994590 5.460898 8.739715 -4.719414 18.321589 -0.004948 304 O 4.245029 8.468634 31.281440 -0.435735 25.375537 0.39757472E+03 0.88333203E+04 6.724371 6.077021 0.854476 2.342116 0.999014 25.750549 64.364801 0.791420 0.348332 -1.151461 0.022780 0.007334 -0.016646 0.029151 0.033371 -0.013598 0.022290 -0.057526 -0.012435 -0.052197 0.001764 0.050433 7.085575 6.404968 1.915253 1.547113 8.513111 0.855669 6.338645 -0.199937 305 O 9.096297 11.812167 2.574155 -0.553177 40.337004 0.54727983E+03 0.13182768E+05 9.386939 7.226643 0.298953 2.152276 0.997559 27.295992 71.251615 0.710582 0.357845 -1.142693 -0.021421 -0.033599 -0.019979 0.044575 0.015733 -0.038416 0.008598 -0.023370 -0.142707 -0.068458 0.023462 0.044996 11.556568 13.242738 7.231251 2.730215 13.127079 1.613863 8.299887 -0.002937 306 O 8.410396 9.851205 3.806935 -0.575120 40.038206 0.57556055E+03 0.14072321E+05 9.376495 7.464851 0.076419 2.068922 0.996238 28.145893 74.582942 0.690000 0.363063 -1.135928 -0.012374 0.030509 -0.034833 0.047930 -0.025203 -0.033668 -0.035689 -0.012317 0.037863 -0.063460 0.018335 0.045125 11.170647 7.975874 -1.322686 3.982173 10.582826 -4.989664 14.953241 -0.014907 307 O 10.966324 10.401759 4.256221 -0.928529 43.690667 0.84860212E+03 0.22798328E+05 9.680287 8.848792 0.153524 2.023876 0.997223 33.331762 91.733926 0.658889 0.346015 -1.152927 -0.017821 0.030291 -0.000117 0.035145 -0.018918 -0.039671 0.005628 0.108468 -0.159121 -0.063924 -0.030886 0.094811 10.609248 10.416511 0.927274 -0.283360 13.187719 -1.342742 8.223513 0.010095 308 O 10.122449 7.251539 3.680188 -0.895908 42.708587 0.84629657E+03 0.22758568E+05 9.616753 8.910235 0.089614 2.006339 0.995948 33.357956 92.348737 0.647436 0.351793 -1.146264 -0.016017 -0.016621 0.017950 0.029240 0.011079 -0.027996 -0.039530 0.013977 0.169487 -0.049940 -0.030178 0.080118 10.453903 7.015221 -0.248069 0.157616 12.644004 0.914383 11.702485 -0.128083 309 O 9.497307 7.630431 22.912601 -0.494508 30.226776 0.42326539E+03 0.96654408E+04 7.881660 6.497458 0.080121 2.102035 0.995448 26.243457 69.105215 0.717120 0.374029 -1.117934 -0.028947 -0.002615 0.022526 0.036772 0.015944 -0.014025 -0.060878 -0.011813 0.045611 -0.054917 -0.018404 0.073321 9.095716 14.101462 -2.573027 -2.165514 7.082631 1.322630 6.103055 0.087502 310 O 7.782553 7.008738 22.078538 -0.501830 26.159551 0.40266993E+03 0.90048245E+04 6.860134 6.120651 0.884139 2.334173 0.999415 26.527011 67.244792 0.785060 0.348881 -1.147203 0.024155 -0.002712 0.018262 0.030403 0.028910 0.021616 0.017873 -0.060798 0.068866 -0.055942 0.003585 0.052357 7.190295 6.606227 1.530813 0.648053 8.370543 2.544502 6.594116 0.204554 311 O 9.346084 12.532836 22.834155 -0.566592 37.299333 0.55219300E+03 0.13304211E+05 8.835458 7.220701 0.477319 2.198177 0.997359 27.837460 72.199878 0.717974 0.354078 -1.148016 -0.000537 -0.026588 0.022202 0.034642 0.016278 0.026071 0.022406 -0.080590 -0.185809 -0.074194 -0.005551 0.079745 10.376099 7.372403 3.324843 -1.239678 16.488757 -1.851795 7.267138 0.025511 312 O 9.142204 10.431143 21.593270 -0.543638 38.247862 0.57641873E+03 0.14146613E+05 9.202588 7.569706 -0.001107 2.055753 0.994961 27.928904 74.976602 0.669484 0.372779 -1.124619 -0.023096 0.001820 0.034321 0.041408 -0.036362 0.025247 0.040518 0.023636 0.017622 -0.070791 0.032517 0.038274 10.659766 8.523566 -1.394345 -4.497151 9.046902 2.183596 14.408829 0.010196 313 O 5.094305 10.036785 27.106259 -0.543268 41.738474 0.55872105E+03 0.13557549E+05 9.683646 7.369927 0.100233 2.094588 0.995579 27.352833 72.172478 0.692400 0.364555 -1.134933 0.020348 -0.013339 -0.043005 0.049410 -0.028158 0.032586 0.031808 -0.011283 -0.006869 -0.062088 0.027708 0.034380 12.066676 11.586615 -3.840612 -6.320352 11.030127 4.612107 13.583286 0.007105 314 O 5.227974 7.673733 26.353884 -0.560487 39.996222 0.55278276E+03 0.13308357E+05 9.248611 7.217987 0.331807 2.165579 0.996203 27.284193 70.502245 0.719825 0.353435 -1.149714 0.012308 0.028828 -0.029670 0.043161 0.025331 0.028560 -0.005031 -0.091297 -0.119527 -0.065240 -0.006937 0.072177 11.104712 9.487157 4.443238 -2.381951 16.195389 -2.836053 7.631592 0.000910 315 O 1.837622 4.958079 14.019920 -0.578634 40.039322 0.52959324E+03 0.12660606E+05 9.339673 7.073624 0.213242 2.113899 0.997490 27.721655 72.242444 0.723138 0.354301 -1.144797 -0.006310 0.014600 0.049260 0.051764 -0.027418 0.017451 0.051022 -0.025409 0.085020 -0.066350 -0.000315 0.066665 11.829627 8.426023 -1.994569 -5.461289 8.740027 4.719430 18.322832 0.005999 316 O 2.505971 6.996366 15.073440 -0.436103 25.383719 0.39773596E+03 0.88378029E+04 6.725763 6.078203 0.854445 2.342025 0.999014 25.755202 64.379814 0.791352 0.348327 -1.151465 -0.022760 -0.007279 -0.016651 0.029125 0.033337 0.013788 -0.022387 -0.057545 -0.012868 -0.052310 0.001823 0.050487 7.087101 6.406302 1.915713 -1.547640 8.514850 -0.855910 6.340150 0.200286 317 O 11.156703 3.652833 18.782155 -0.553169 40.336561 0.54726314E+03 0.13182264E+05 9.386882 7.226547 0.298934 2.152278 0.997558 27.295690 71.250517 0.710584 0.357846 -1.142692 0.021491 0.033491 -0.020077 0.044571 0.015743 0.038427 -0.008600 -0.023362 -0.142872 -0.068505 0.023474 0.045031 11.556572 13.242755 7.231396 -2.730261 13.127114 -1.614082 8.299848 0.006752 318 O 11.842604 5.613795 20.014935 -0.574719 40.021965 0.57528295E+03 0.14063773E+05 9.373932 7.463018 0.076571 2.069045 0.996239 28.139989 74.561501 0.690092 0.363060 -1.135935 0.012582 -0.030455 -0.034860 0.047969 -0.025130 0.033596 0.035740 -0.012024 0.037583 -0.063372 0.018292 0.045080 11.167310 7.973297 -1.322264 -3.980385 10.580128 4.988184 14.948505 0.028728 319 O 9.286676 5.063241 20.464221 -0.926723 43.637140 0.84730273E+03 0.22754870E+05 9.673633 8.843106 0.152355 2.023892 0.997221 33.303493 91.641154 0.658974 0.346101 -1.152847 0.017704 -0.030240 -0.000246 0.035042 -0.018762 0.039053 -0.006088 0.108679 -0.156657 -0.062889 -0.031372 0.094260 10.601519 10.409421 0.925918 0.283103 13.177047 1.341289 8.218089 0.043737 320 O 10.130551 8.213462 19.888188 -0.896096 42.719248 0.84657265E+03 0.22767901E+05 9.618339 8.911676 0.089657 2.006273 0.995951 33.363037 92.367366 0.647383 0.351792 -1.146263 0.016101 0.016716 0.017883 0.029299 0.011373 0.028068 0.039370 0.013485 0.169835 -0.049677 -0.030527 0.080204 10.455655 7.016357 -0.248240 -0.157768 12.645859 -0.914730 11.704749 0.128793 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.815185 The total net atomic charge of the unit cell is -0.000007 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= 489772 The rms potential error without charges in kcal/mol is= 2.58035 The rms potential error with partial charges in kcal/mol is= 0.69827 The RRMSE value at monopole order= 0.27061 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.69380 The RRMSE value at monopole order with cloud penetration is= 0.26888 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.31507 The RRMSE value at dipole order= 0.12210 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.30333 The RRMSE value at dipole order with cloud penetration= 0.11755 ****************************************************** 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.