328 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.219000 0.000000 0.000000 }, { 9.109493 20.141258 0.000000 }, { 9.109493 -0.000012 20.141258 }] Cu 22.773743 10.223092 9.918160 0.354190 Cu 13.664243 19.988789 0.152469 0.354875 Cu 18.218990 9.918148 19.988789 0.355498 Cu 9.109496 0.152463 10.223098 0.355533 Cu 18.218996 10.223098 0.152469 0.355618 Cu 27.328490 19.988783 9.918160 0.355506 Cu 13.664243 9.918154 10.223098 0.354240 Cu 22.773743 0.152457 19.988789 0.354957 H 20.212149 18.848184 8.535865 0.081605 H 20.099193 11.466412 10.149180 0.081926 H 18.064128 17.665891 11.542955 0.079913 H 23.573556 13.021318 9.303247 0.081541 H 18.976901 15.575228 11.442249 0.118504 H 19.131764 13.524849 10.237801 0.118691 H 22.691756 15.144206 9.347558 0.120539 H 21.208729 16.805861 8.370707 0.120006 H 11.102654 11.363697 1.534764 0.080133 H 20.099187 18.745457 20.062707 0.080652 H 18.064128 12.545978 18.668932 0.080599 H 14.464058 17.190563 0.767382 0.081161 H 18.976899 14.636641 18.769638 0.117562 H 19.131759 16.687020 19.974086 0.119948 H 13.582259 15.067675 0.723071 0.120818 H 12.099233 13.406020 1.699922 0.120378 H 16.225832 18.606489 8.777560 0.080134 H 7.229299 0.078550 1.395789 0.080652 H 9.264358 1.472321 7.595268 0.080599 H 12.864428 19.373874 2.950694 0.081160 H 8.351587 1.371616 5.504606 0.117561 H 8.196727 0.167170 3.454226 0.119948 H 13.746227 19.418184 5.073583 0.120819 H 15.229253 18.441332 6.735237 0.120378 H 7.116337 11.605392 1.293069 0.081605 H 25.448293 9.992073 8.674840 0.081927 H 9.264358 8.598302 2.475361 0.079913 H 21.973930 10.838007 7.119935 0.081541 H 8.351585 8.699007 4.566023 0.118504 H 8.196722 9.903453 6.616403 0.118692 H 22.855730 10.793697 4.997046 0.120540 H 24.338757 11.770549 3.335392 0.120006 H 20.780584 8.535858 11.363698 0.081523 H 20.893539 10.149169 18.745469 0.080452 H 22.928603 11.542947 12.545990 0.079942 H 17.419177 9.303237 17.190564 0.081947 H 22.015831 11.442240 14.636652 0.118654 H 21.860969 10.237791 16.687032 0.119273 H 18.300977 9.347549 15.067675 0.121347 H 19.784005 8.370699 13.406021 0.119345 H 11.671084 1.534753 18.848189 0.080996 H 20.893538 20.062700 11.466418 0.080294 H 22.928599 18.668922 17.665897 0.080509 H 8.309681 0.767374 13.021323 0.082004 H 22.015828 18.769629 15.575235 0.117078 H 21.860966 19.974078 13.524855 0.119849 H 9.191480 0.723062 15.144212 0.121434 H 10.674506 1.699912 16.805866 0.119087 H 15.657402 1.293058 18.606494 0.080997 H 6.434948 8.674840 0.078551 0.080294 H 4.399887 2.475360 1.472326 0.080510 H 19.018805 7.119923 19.373876 0.082005 H 5.312658 4.566022 1.371620 0.117078 H 5.467520 6.616403 0.167172 0.119849 H 18.137006 4.997035 19.418187 0.121434 H 16.653980 3.335381 18.441336 0.119087 H 24.766902 8.777553 11.605393 0.081523 H 6.434947 1.395783 9.992078 0.080452 H 22.618883 7.595263 8.598303 0.079942 H 9.909309 2.950688 10.838011 0.081946 H 23.531655 5.504601 8.699009 0.118654 H 23.686517 3.454220 9.903457 0.119273 H 9.027509 5.073576 10.793700 0.121347 H 25.763481 6.735230 11.770551 0.119345 H 15.657402 11.605388 8.777560 0.081523 H 15.544447 9.992077 1.395789 0.080451 H 13.509383 8.598299 7.595268 0.079941 H 19.018809 10.838009 2.950694 0.081945 H 14.422155 8.699006 5.504606 0.118653 H 14.577017 9.903455 3.454226 0.119272 H 18.137009 10.793697 5.073583 0.121346 H 16.653981 11.770547 6.735237 0.119345 H 24.766902 18.606493 1.293069 0.080997 H 15.544448 0.078546 8.674840 0.080294 H 13.509387 1.472324 2.475361 0.080509 H 28.128305 19.373872 7.119935 0.082004 H 14.422158 1.371617 4.566023 0.117078 H 14.577020 0.167168 6.616403 0.119849 H 27.246506 19.418184 4.997046 0.121434 H 25.763480 18.441334 3.335392 0.119088 H 20.780584 18.848188 1.534764 0.080996 H 30.003038 11.466406 20.062707 0.080294 H 32.038099 17.665886 18.668932 0.080509 H 17.419181 13.021323 0.767382 0.082004 H 31.125328 15.575224 18.769638 0.117078 H 30.970466 13.524843 19.974086 0.119849 H 18.300980 15.144211 0.723071 0.121434 H 19.784006 16.805865 1.699922 0.119087 H 11.671084 11.363693 8.535865 0.081523 H 30.003039 18.745463 10.149180 0.080451 H 13.819103 12.545983 11.542955 0.079941 H 26.528677 17.190558 9.303247 0.081946 H 12.906331 14.636645 11.442249 0.118653 H 12.751469 16.687026 10.237801 0.119272 H 27.410477 15.067670 9.347558 0.121346 H 10.674505 13.406016 8.370707 0.119345 H 16.225837 1.293062 11.605393 0.081604 H 16.338793 8.674834 9.992078 0.081927 H 18.373858 2.475355 8.598303 0.079912 H 12.864430 7.119928 10.838011 0.081541 H 17.461085 4.566018 8.699009 0.118504 H 17.306222 6.616397 9.903457 0.118692 H 13.746230 4.997040 10.793700 0.120539 H 15.229257 3.335385 11.770551 0.120006 H 25.335332 8.777549 18.606494 0.080133 H 16.338799 1.395789 0.078551 0.080653 H 18.373858 7.595268 1.472326 0.080599 H 21.973928 2.950683 19.373876 0.081161 H 17.461087 5.504605 1.371620 0.117562 H 17.306227 3.454226 0.167172 0.119949 H 22.855727 5.073571 19.418187 0.120819 H 24.338753 6.735226 18.441336 0.120378 H 20.212154 1.534757 11.363698 0.080133 H 29.208687 20.062696 18.745469 0.080652 H 27.173628 18.668925 12.545990 0.080600 H 23.573558 0.767372 17.190564 0.081161 H 28.086399 18.769630 14.636652 0.117561 H 28.241259 19.974076 16.687032 0.119948 H 22.691759 0.723062 15.067675 0.120819 H 21.208733 1.699914 13.406021 0.120378 H 29.321649 8.535854 18.848189 0.081603 H 10.989693 10.149173 11.466418 0.081926 H 27.173628 11.542944 17.665897 0.079912 H 14.464056 9.303239 13.021323 0.081540 H 28.086401 11.442239 15.575235 0.118504 H 28.241264 10.237793 13.524855 0.118692 H 13.582256 9.347549 15.144212 0.120539 H 12.099229 8.370697 16.805866 0.120006 C 19.960727 18.179494 9.128018 0.045159 C 20.798802 14.582869 9.804160 0.080879 C 20.193931 15.933743 9.871231 0.083225 C 20.627544 12.217681 10.002149 0.039995 C 18.699972 17.482605 10.888364 0.047061 C 22.671716 13.132095 9.502646 0.045698 C 19.242898 16.227805 10.833983 -0.212992 C 20.039070 13.448312 10.048474 -0.210047 C 22.148830 14.411064 9.520773 -0.218903 C 20.558311 16.950877 9.019255 -0.211808 C 10.851232 12.032387 0.942611 0.046079 C 11.689305 15.629012 0.266469 0.081897 C 11.084435 14.278138 0.199398 0.080598 C 11.518046 17.994200 0.068480 0.041814 C 18.699970 12.729264 19.323523 0.044381 C 13.562217 17.079786 0.567983 0.044828 C 19.242896 13.984064 19.377904 -0.209602 C 10.929572 16.763569 0.022155 -0.213198 C 13.039333 15.800817 0.549856 -0.218246 C 11.448815 13.261004 1.051374 -0.211260 C 16.477254 19.198642 8.108870 0.046081 C 15.639181 19.874786 4.512246 0.081899 C 16.244051 19.941856 5.863120 0.080602 C 15.810440 20.072776 2.147058 0.041815 C 8.628516 0.817731 7.411983 0.044382 C 13.766269 19.573273 3.061471 0.044830 C 8.085590 0.763350 6.157183 -0.209600 C 7.289421 -0.022157 3.377689 -0.213197 C 14.289153 19.591399 4.340441 -0.218245 C 15.879671 19.089880 6.880254 -0.211257 C 7.367759 11.013239 1.961759 0.045154 C 24.748684 10.337095 5.558383 0.080869 C 7.134555 10.270025 4.207509 0.083217 C 24.919942 10.139105 7.923571 0.039991 C 8.628514 9.252892 2.658646 0.047057 C 22.875770 10.638608 7.009158 0.045695 C 8.085588 9.307273 3.913446 -0.212997 C 25.508416 10.092780 6.692940 -0.210051 C 23.398656 10.620482 5.730188 -0.218906 C 6.770175 11.122001 3.190375 -0.211813 C 21.032006 9.128011 12.032388 0.044944 C 20.193931 9.804151 15.629012 0.080768 C 20.798802 9.871222 14.278138 0.082135 C 20.365188 10.002138 17.994200 0.042709 C 22.292760 10.888356 12.729275 0.046222 C 18.321017 9.502635 17.079787 0.044526 C 21.749834 10.833974 13.984075 -0.212725 C 20.953663 10.048464 16.763569 -0.211328 C 18.843903 9.520763 15.800817 -0.219631 C 20.434423 9.019247 13.261004 -0.210389 C 11.922507 0.942600 18.179499 0.043975 C 11.084434 0.266460 14.582875 0.081011 C 11.689305 0.199389 15.933749 0.081697 C 11.255694 0.068473 12.217687 0.042606 C 22.292756 19.323513 17.482612 0.044112 C 9.211522 0.567976 13.132100 0.044938 C 21.749830 19.377895 16.227812 -0.210509 C 11.844167 0.022147 13.448318 -0.211248 C 9.734407 0.549848 14.411070 -0.219320 C 11.324924 1.051364 16.950883 -0.209129 C 15.405979 1.961747 19.198647 0.043974 C 16.244052 5.558371 19.874789 0.081006 C 15.639181 4.207497 19.941860 0.081695 C 16.072792 7.923559 20.072778 0.042603 C 5.035730 2.658646 0.817735 0.044108 C 18.116964 7.009146 19.573275 0.044936 C 5.578656 3.913446 0.763354 -0.210510 C 6.374826 6.692940 -0.022155 -0.211248 C 17.594079 5.730176 19.591402 -0.219322 C 16.003562 3.190364 19.089884 -0.209131 C 24.515480 8.108864 11.013240 0.044949 C 7.134555 4.512240 10.337098 0.080778 C 24.748684 5.863114 10.270027 0.082145 C 6.963298 2.147052 10.139109 0.042714 C 23.254726 7.411977 9.252894 0.046226 C 9.007469 3.061465 10.638612 0.044531 C 23.797652 6.157177 9.307275 -0.212720 C 6.374823 3.377683 10.092784 -0.211326 C 8.484583 4.340435 10.620485 -0.219626 C 25.113063 6.880247 11.122003 -0.210387 C 15.405980 11.013235 8.108870 0.044947 C 16.244055 10.337095 4.512246 0.080778 C 15.639184 10.270024 5.863120 0.082143 C 16.072798 10.139108 2.147058 0.042714 C 14.145226 9.252890 7.411983 0.046225 C 18.116969 10.638611 3.061471 0.044531 C 14.688152 9.307272 6.157183 -0.212719 C 15.484323 10.092782 3.377689 -0.211325 C 17.594083 10.620483 4.340441 -0.219625 C 16.003563 11.121999 6.880254 -0.210383 C 24.515479 19.198646 1.961759 0.043971 C 25.353552 19.874786 5.558383 0.081003 C 24.748681 19.941857 4.207509 0.081690 C 25.182292 20.072773 7.923571 0.042604 C 14.145230 0.817733 2.658646 0.044108 C 27.226464 19.573270 7.009158 0.044936 C 14.688156 0.763351 3.913446 -0.210511 C 15.484326 -0.022159 6.692940 -0.211251 C 26.703579 19.591398 5.730188 -0.219324 C 25.113062 19.089882 3.190375 -0.209131 C 21.032007 18.179499 0.942611 0.043975 C 20.193934 14.582875 0.266469 0.081006 C 20.798805 15.933749 0.199398 0.081693 C 20.365194 12.217687 0.068480 0.042605 C 31.402256 17.482600 19.323523 0.044109 C 18.321022 13.132100 0.567983 0.044939 C 30.859330 16.227800 19.377904 -0.210508 C 20.953667 13.448318 0.022155 -0.211247 C 18.843907 14.411070 0.549856 -0.219319 C 20.434424 16.950882 1.051374 -0.209129 C 11.922506 12.032382 9.128018 0.044946 C 29.303431 15.629006 9.804160 0.080779 C 11.689302 14.278132 9.871231 0.082144 C 29.474688 17.994194 10.002149 0.042715 C 13.183260 12.729269 10.888364 0.046225 C 27.430517 17.079781 9.502646 0.044531 C 12.640334 13.984069 10.833983 -0.212719 C 30.063163 16.763563 10.048474 -0.211327 C 27.953403 15.800811 9.520773 -0.219627 C 11.324923 13.260999 9.019255 -0.210383 C 16.477259 1.961752 11.013240 0.045158 C 15.639184 5.558377 10.337098 0.080875 C 16.244055 4.207503 10.270027 0.083222 C 15.810442 7.923565 10.139109 0.039990 C 17.738014 2.658641 9.252894 0.047061 C 13.766270 7.009151 10.638612 0.045695 C 17.195088 3.913441 9.307275 -0.212994 C 16.398916 6.692934 10.092784 -0.210046 C 14.289156 5.730182 10.620485 -0.218903 C 15.879675 3.190369 11.122003 -0.211810 C 25.586754 8.108859 19.198647 0.046080 C 24.748681 4.512234 19.874789 0.081892 C 25.353551 5.863108 19.941860 0.080594 C 24.919940 2.147046 20.072778 0.041813 C 17.738016 7.411982 0.817735 0.044381 C 22.875769 3.061460 19.573275 0.044826 C 17.195090 6.157182 0.763354 -0.209601 C 16.398921 3.377689 -0.022155 -0.213198 C 23.398653 4.340429 19.591402 -0.218246 C 24.989171 6.880242 19.089884 -0.211261 C 19.960732 0.942604 12.032388 0.046079 C 20.798805 0.266460 15.629012 0.081888 C 20.193935 0.199390 14.278138 0.080592 C 20.627546 0.068470 17.994200 0.041811 C 27.809470 19.323515 12.729275 0.044379 C 22.671717 0.567973 17.079787 0.044825 C 28.352396 19.377896 13.984075 -0.209606 C 20.039072 0.022145 16.763569 -0.213199 C 22.148833 0.549847 15.800817 -0.218250 C 20.558315 1.051366 13.261004 -0.211263 C 29.070227 9.128007 18.179499 0.045159 C 11.689302 9.804151 14.582875 0.080875 C 29.303431 9.871221 15.933749 0.083223 C 11.518044 10.002141 12.217687 0.039991 C 27.809472 10.888354 17.482612 0.047060 C 13.562216 9.502638 13.132100 0.045696 C 28.352398 10.833973 16.227812 -0.212993 C 10.929570 10.048466 13.448318 -0.210046 C 13.039330 9.520764 14.411070 -0.218903 C 29.667811 9.019245 16.950883 -0.211809 N 21.942956 12.047890 9.759044 -0.237367 N 19.037023 18.452609 10.048071 -0.231019 N 12.833457 18.163991 0.311585 -0.236491 N 9.927529 11.759272 0.022558 -0.229358 N 14.495029 19.829672 1.977267 -0.236486 N 8.291464 -0.022563 8.381986 -0.229347 N 23.604530 10.382209 8.093362 -0.237381 N 8.291463 10.093186 1.688643 -0.231034 N 19.049777 9.759033 18.163991 -0.237493 N 21.955709 10.048064 11.759272 -0.229717 N 9.940282 0.311578 12.047896 -0.239034 N 12.846210 0.022547 18.452615 -0.228243 N 17.388204 8.093350 19.829673 -0.239045 N 5.372783 1.688643 -0.022558 -0.228249 N 8.278709 1.977261 10.382214 -0.237476 N 23.591777 8.381980 10.093187 -0.229702 N 17.388209 10.382213 1.977267 -0.237479 N 14.482277 10.093182 8.381986 -0.229705 N 26.497704 19.829668 8.093362 -0.239046 N 14.482283 -0.022559 1.688643 -0.228255 N 19.049782 12.047896 0.311585 -0.239041 N 21.955710 18.452615 0.022558 -0.228249 N 28.159277 18.163985 9.759044 -0.237480 N 12.846209 11.759266 10.048071 -0.229704 N 14.495030 8.093356 10.382214 -0.237372 N 17.400963 1.688637 10.093187 -0.231027 N 23.604529 1.977255 19.829673 -0.236493 N 17.400964 8.381986 -0.022558 -0.229358 N 21.942957 0.311574 18.163991 -0.236500 N 19.037029 0.022551 11.759272 -0.229362 N 12.833456 9.759037 12.047896 -0.237372 N 28.146523 10.048060 18.452615 -0.231024 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 Cu 22.773743 10.223092 9.918160 0.354190 111.486031 0.14725216E+04 0.44108473E+05 19.927194 13.235874 1.073609 2.167518 0.994101 50.314481 133.017892 0.458322 0.446144 -1.113742 0.000000 -0.002088 0.002087 0.002952 0.072969 0.072969 0.043935 0.120926 -0.120925 -0.084244 -0.068018 0.152262 29.861533 21.135715 -11.076460 -11.076591 34.224318 -2.153128 34.224564 0.402967 2 Cu 13.664243 19.988789 0.152469 0.354875 111.463673 0.14722217E+04 0.44097192E+05 19.926482 13.235426 1.076356 2.168327 0.994194 50.305484 132.990108 0.458284 0.446204 -1.113706 0.000000 0.001978 -0.001977 0.002797 -0.072244 -0.072246 0.043423 0.119557 -0.119557 -0.083276 -0.067393 0.150669 29.860378 21.132299 11.074439 11.074384 34.224480 -2.152965 34.224355 0.403237 3 Cu 18.218990 9.918148 19.988789 0.355498 111.483982 0.14721037E+04 0.44094230E+05 19.930906 13.236305 1.069079 2.166349 0.994083 50.299356 132.989123 0.458180 0.446300 -1.113609 -0.000286 0.001355 0.001769 0.002246 -0.071657 0.072490 -0.043752 0.118834 -0.120954 -0.083576 -0.066907 0.150484 29.869716 21.136162 11.078104 -11.076863 34.239221 2.156389 34.233765 0.402622 4 Cu 9.109496 0.152463 10.223098 0.355533 111.481413 0.14720720E+04 0.44093017E+05 19.930583 13.236144 1.069124 2.166366 0.994083 50.298948 132.987411 0.458184 0.446298 -1.113611 0.000285 -0.001769 -0.001355 0.002246 0.072488 -0.071653 -0.043750 0.119890 -0.117768 -0.083573 -0.066904 0.150477 29.869138 21.135771 -11.076597 11.077894 34.233022 2.156348 34.238621 0.402637 5 Cu 18.218996 10.223098 0.152469 0.355618 111.475761 0.14719882E+04 0.44089801E+05 19.929822 13.235670 1.069247 2.166412 0.994083 50.297996 132.983046 0.458198 0.446292 -1.113617 0.000286 -0.001356 -0.001770 0.002248 -0.071639 0.072473 -0.043744 0.118805 -0.120926 -0.083559 -0.066888 0.150447 29.867974 21.134957 11.077454 -11.076133 34.237288 2.156280 34.231677 0.402727 6 Cu 27.328490 19.988783 9.918160 0.355506 111.483175 0.14720939E+04 0.44093849E+05 19.930792 13.236246 1.069100 2.166357 0.994083 50.299263 132.988617 0.458182 0.446298 -1.113610 -0.000286 0.001769 0.001357 0.002248 0.072493 -0.071657 -0.043752 0.119901 -0.117776 -0.083578 -0.066909 0.150487 29.869520 21.136029 -11.076729 11.078080 34.233416 2.156375 34.239115 0.402598 7 Cu 13.664243 9.918154 10.223098 0.354240 111.482131 0.14724659E+04 0.44106352E+05 19.926710 13.235591 1.073661 2.167540 0.994101 50.313744 133.014887 0.458329 0.446142 -1.113744 0.000000 0.002087 -0.002087 0.002951 0.072963 0.072963 0.043929 0.120921 -0.120924 -0.084236 -0.068015 0.152251 29.860755 21.135173 -11.076216 -11.076214 34.223546 -2.153077 34.223546 0.403048 8 Cu 22.773743 0.152457 19.988789 0.354957 111.458536 0.14721447E+04 0.44094238E+05 19.925794 13.234997 1.076462 2.168368 0.994194 50.304590 132.986082 0.458296 0.446199 -1.113711 0.000000 -0.001977 0.001977 0.002796 -0.072234 -0.072235 0.043419 0.119546 -0.119545 -0.083267 -0.067382 0.150649 29.859332 21.131555 11.073966 11.074040 34.223157 -2.152899 34.223285 0.403307 9 H 20.212149 18.848184 8.535865 0.081605 1.349410 0.10073055E+02 0.10387093E+03 1.960280 1.813710 -1.032920 2.372308 0.997172 3.624672 10.116385 0.485029 1.224632 -0.722860 0.013167 0.027850 -0.030884 0.043621 -0.001169 -0.018655 -0.007653 -0.007808 0.004642 -0.021878 0.002815 0.019063 2.029802 1.694029 0.076242 -0.168268 2.348923 -0.572194 2.046454 0.001352 10 H 20.099193 11.466412 10.149180 0.081926 1.406654 0.10547995E+02 0.11030371E+03 2.030311 1.865625 -1.146362 2.318635 0.995935 3.746440 10.616071 0.473343 1.237400 -0.719189 -0.028364 -0.031719 0.009573 0.043615 0.004768 -0.008688 -0.000949 0.010206 -0.059798 -0.021971 0.003170 0.018801 2.126042 2.025067 0.472840 -0.096511 2.696817 -0.275943 1.656242 0.001808 11 H 18.064128 17.665891 11.542955 0.079913 1.528769 0.11764799E+02 0.12578912E+03 2.124772 1.958708 -1.037236 2.368909 0.997179 3.672722 10.349424 0.468448 1.222886 -0.725002 -0.028218 0.004676 0.034409 0.044745 -0.001843 -0.017566 -0.010022 -0.005194 0.008639 -0.021322 0.001474 0.019848 2.204449 2.273770 -0.320830 -0.623142 2.004166 0.310163 2.335412 0.001313 12 H 23.573556 13.021318 9.303247 0.081541 1.386757 0.10319820E+02 0.10722611E+03 2.008087 1.844061 -1.062602 2.356289 0.996958 3.676856 10.352916 0.477054 1.235691 -0.720129 0.043594 -0.001329 -0.013642 0.045698 0.006774 -0.010647 -0.004209 0.011711 -0.059160 -0.022871 0.000919 0.021952 2.103665 2.830221 -0.287187 -0.348983 1.855745 0.100098 1.625030 0.001341 13 H 18.976901 15.575228 11.442249 0.118504 1.282476 0.97148548E+01 0.99040358E+02 1.888040 1.780371 -1.023469 2.394131 0.997882 3.417242 9.410301 0.491037 1.223533 -0.724732 -0.008244 -0.024078 0.023922 0.034928 -0.004819 -0.017182 -0.007224 -0.009754 0.006282 -0.022202 0.005808 0.016394 1.919068 1.578387 0.072537 -0.204677 2.302298 -0.392418 1.876518 0.000913 14 H 19.131764 13.524849 10.237801 0.118691 1.185753 0.87829827E+01 0.87308424E+02 1.781850 1.682826 -1.015816 2.396253 0.997902 3.382001 9.195546 0.509594 1.209115 -0.726905 -0.033628 0.002757 0.007811 0.034633 0.004254 -0.006260 -0.002833 0.004627 -0.054652 -0.019630 0.004288 0.015343 1.818994 2.341215 -0.142106 -0.147649 1.715125 0.047039 1.400641 0.000619 15 H 22.691756 15.144206 9.347558 0.120539 1.184902 0.87157518E+01 0.86825946E+02 1.810883 1.699687 -1.010573 2.401205 0.998022 3.408678 9.401991 0.494649 1.242980 -0.718975 0.020649 0.027529 -0.006559 0.035032 0.002459 -0.008720 -0.002080 0.006524 -0.061697 -0.022736 0.006215 0.016521 1.856188 1.876585 0.334909 -0.108752 2.287685 -0.150006 1.404294 0.001126 16 H 21.208729 16.805861 8.370707 0.120006 1.269992 0.95654209E+01 0.97330697E+02 1.889108 1.776239 -0.998119 2.407617 0.998055 3.429496 9.495745 0.486665 1.236887 -0.721350 0.022595 -0.006533 -0.025206 0.034476 -0.005204 -0.015661 -0.006866 -0.010899 0.004867 -0.021170 0.006703 0.014466 1.925473 2.050203 -0.235523 -0.505837 1.772171 0.070289 1.954046 0.000921 17 H 11.102654 11.363697 1.534764 0.080133 1.351480 0.10088412E+02 0.10401801E+03 1.957648 1.811488 -1.015637 2.378424 0.997404 3.628516 10.110395 0.487013 1.219774 -0.723933 0.013241 -0.028234 0.031389 0.044247 0.001160 0.018757 -0.007741 -0.007847 0.004275 -0.022023 0.002873 0.019150 2.026960 1.691888 -0.076057 0.167851 2.345420 -0.570931 2.043571 0.001357 18 H 20.099187 18.745457 20.062707 0.080652 1.401458 0.10496943E+02 0.10958569E+03 2.021232 1.858014 -1.135367 2.323127 0.996062 3.739668 10.571887 0.475717 1.233293 -0.720122 -0.028686 0.031934 -0.009487 0.043962 -0.004898 0.008695 -0.001175 0.009938 -0.059731 -0.021960 0.003151 0.018809 2.116116 2.015764 -0.469460 0.095759 2.682830 -0.273916 1.649754 0.001807 19 H 18.064128 12.545978 18.668932 0.080599 1.518291 0.11670068E+02 0.12451867E+03 2.114538 1.950436 -1.030123 2.372532 0.997280 3.662526 10.308507 0.469595 1.222422 -0.725104 -0.028187 -0.004565 -0.034028 0.044421 0.001832 0.017566 -0.009871 -0.005257 0.008936 -0.021251 0.001448 0.019803 2.193313 2.261902 0.318005 0.617479 1.995046 0.307399 2.322990 0.001307 20 H 14.464058 17.190563 0.767382 0.081161 1.386083 0.10313719E+02 0.10713185E+03 2.006087 1.842481 -1.062430 2.356209 0.996971 3.676727 10.346318 0.477728 1.234303 -0.720433 0.043955 0.001432 0.013728 0.046071 -0.006772 0.010671 -0.004247 0.011474 -0.059237 -0.022918 0.001012 0.021907 2.101418 2.826537 0.286679 0.348296 1.854036 0.099941 1.623681 0.001342 21 H 18.976899 14.636641 18.769638 0.117562 1.285092 0.97358402E+01 0.99291153E+02 1.889103 1.781076 -1.025609 2.392731 0.997839 3.420893 9.416928 0.491526 1.221864 -0.725101 -0.008605 0.024148 -0.024242 0.035282 0.004793 0.017200 -0.007263 -0.010033 0.006199 -0.022284 0.005899 0.016384 1.920263 1.578995 -0.072873 0.204996 2.304028 -0.393331 1.877767 0.000917 22 H 19.131759 16.687020 19.974086 0.119948 1.183816 0.87692624E+01 0.87178486E+02 1.783986 1.684742 -1.034899 2.389348 0.997694 3.378329 9.199860 0.507604 1.213766 -0.725870 -0.033139 -0.002637 -0.007596 0.034101 -0.004122 0.006400 -0.003026 0.004434 -0.054405 -0.019641 0.004404 0.015237 1.821241 2.344256 0.142215 0.147876 1.717315 0.047074 1.402153 0.000615 23 H 13.582259 15.067675 0.723071 0.120818 1.187229 0.87368979E+01 0.87096337E+02 1.813862 1.702199 -1.016229 2.398712 0.998006 3.411354 9.415069 0.494048 1.243640 -0.718822 0.020433 -0.027484 0.006655 0.034888 -0.002475 0.008544 -0.002079 0.006656 -0.061774 -0.022678 0.006162 0.016516 1.859346 1.879799 -0.336082 0.109087 2.292098 -0.150462 1.406140 0.001126 24 H 12.099233 13.406020 1.699922 0.120378 1.270396 0.95700012E+01 0.97396112E+02 1.890106 1.777113 -1.000008 2.406794 0.998007 3.429903 9.500068 0.486325 1.237512 -0.721206 0.022354 0.006702 0.025204 0.034349 0.005213 0.015719 -0.006992 -0.010703 0.005222 -0.021222 0.006579 0.014643 1.926493 2.051347 0.235689 0.506322 1.772964 0.070341 1.955168 0.000923 25 H 16.225832 18.606489 8.777560 0.080134 1.351481 0.10088421E+02 0.10401810E+03 1.957647 1.811487 -1.015642 2.378422 0.997404 3.628514 10.110382 0.487014 1.219772 -0.723934 -0.013241 -0.031390 0.028233 0.044247 0.018757 0.001159 -0.007741 -0.006061 0.009632 -0.022023 0.002873 0.019150 2.026959 1.691887 0.167851 -0.076057 2.043571 -0.570931 2.345419 0.001357 26 H 7.229299 0.078550 1.395789 0.080652 1.401458 0.10496935E+02 0.10958558E+03 2.021231 1.858013 -1.135366 2.323128 0.996062 3.739666 10.571876 0.475717 1.233292 -0.720123 0.028686 0.009487 -0.031934 0.043962 0.008695 -0.004898 -0.001175 0.034835 0.014959 -0.021960 0.003151 0.018810 2.116114 2.015763 0.095760 -0.469460 1.649754 -0.273917 2.682826 0.001806 27 H 9.264358 1.472321 7.595268 0.080599 1.518278 0.11669934E+02 0.12451675E+03 2.114515 1.950417 -1.030124 2.372531 0.997280 3.662514 10.308419 0.469601 1.222412 -0.725106 0.028187 0.034027 0.004564 0.044421 0.017566 0.001832 -0.009871 -0.007097 0.003416 -0.021251 0.001448 0.019803 2.193288 2.261877 0.617469 0.317999 2.322962 0.307392 1.995023 0.001306 28 H 12.864428 19.373874 2.950694 0.081160 1.386077 0.10313664E+02 0.10713111E+03 2.006081 1.842475 -1.062422 2.356214 0.996971 3.676717 10.346277 0.477729 1.234303 -0.720433 -0.043955 -0.013728 -0.001432 0.046072 0.010671 -0.006772 -0.004247 0.035356 0.012407 -0.022918 0.001012 0.021907 2.101411 2.826527 0.348294 0.286677 1.623677 0.099940 1.854030 0.001342 29 H 8.351587 1.371616 5.504606 0.117561 1.285087 0.97357852E+01 0.99290385E+02 1.889092 1.781067 -1.025605 2.392733 0.997839 3.420887 9.416881 0.491529 1.221858 -0.725103 0.008605 0.024242 -0.024148 0.035282 0.017200 0.004793 -0.007263 -0.008116 0.011950 -0.022284 0.005899 0.016385 1.920252 1.578987 0.204994 -0.072873 1.877756 -0.393328 2.304013 0.000915 30 H 8.196727 0.167170 3.454226 0.119948 1.183816 0.87692657E+01 0.87178508E+02 1.783985 1.684741 -1.034898 2.389349 0.997694 3.378329 9.199853 0.507605 1.213764 -0.725871 0.033139 0.007596 0.002638 0.034100 0.006400 -0.004122 -0.003026 0.029419 0.020551 -0.019641 0.004404 0.015237 1.821240 2.344255 0.147876 0.142214 1.402152 0.047073 1.717314 0.000616 31 H 13.746227 19.418184 5.073583 0.120819 1.187227 0.87368825E+01 0.87096116E+02 1.813858 1.702195 -1.016232 2.398711 0.998006 3.411349 9.415041 0.494049 1.243636 -0.718823 -0.020433 -0.006655 0.027484 0.034888 0.008544 -0.002475 -0.002078 0.034215 0.020903 -0.022678 0.006163 0.016516 1.859341 1.879795 0.109086 -0.336081 1.406137 -0.150462 2.292092 0.001126 32 H 15.229253 18.441332 6.735237 0.120378 1.270388 0.95699235E+01 0.97395024E+02 1.890090 1.777099 -1.000005 2.406795 0.998007 3.429891 9.499989 0.486331 1.237503 -0.721208 -0.022354 -0.025204 -0.006702 0.034349 0.015719 0.005213 -0.006992 -0.007963 0.013442 -0.021222 0.006579 0.014643 1.926476 2.051329 0.506316 0.235686 1.955151 0.070341 1.772949 0.000922 33 H 7.116337 11.605392 1.293069 0.081605 1.349407 0.10073030E+02 0.10387064E+03 1.960280 1.813710 -1.032917 2.372309 0.997172 3.624671 10.116394 0.485028 1.224636 -0.722859 -0.013167 0.030883 -0.027850 0.043621 -0.018656 -0.001169 -0.007653 -0.006224 0.009391 -0.021879 0.002815 0.019064 2.029803 1.694029 -0.168268 0.076241 2.046455 -0.572194 2.348924 0.001353 34 H 25.448293 9.992073 8.674840 0.081927 1.406651 0.10547972E+02 0.11030341E+03 2.030310 1.865624 -1.146364 2.318634 0.995935 3.746437 10.616064 0.473343 1.237401 -0.719189 0.028364 -0.009573 0.031719 0.043615 -0.008688 0.004768 -0.000949 0.035002 0.014589 -0.021972 0.003170 0.018801 2.126040 2.025065 -0.096511 0.472839 1.656241 -0.275943 2.696815 0.001809 35 H 9.264358 8.598302 2.475361 0.079913 1.528757 0.11764683E+02 0.12578757E+03 2.124760 1.958698 -1.037229 2.368913 0.997179 3.672711 10.349380 0.468449 1.222886 -0.725002 0.028219 -0.034409 -0.004676 0.044746 -0.017566 -0.001843 -0.010023 -0.006916 0.003472 -0.021322 0.001474 0.019848 2.204437 2.273758 -0.623137 -0.320827 2.335397 0.310160 2.004156 0.001311 36 H 21.973930 10.838007 7.119935 0.081541 1.386757 0.10319822E+02 0.10722613E+03 2.008087 1.844061 -1.062607 2.356286 0.996957 3.676856 10.352915 0.477054 1.235691 -0.720129 -0.043594 0.013643 0.001329 0.045698 -0.010647 0.006774 -0.004209 0.035436 0.012015 -0.022871 0.000919 0.021952 2.103665 2.830220 -0.348983 -0.287187 1.625029 0.100098 1.855745 0.001342 37 H 8.351585 8.699007 4.566023 0.118504 1.282486 0.97149596E+01 0.99041752E+02 1.888055 1.780384 -1.023473 2.394129 0.997882 3.417257 9.410376 0.491033 1.223539 -0.724731 0.008244 -0.023922 0.024078 0.034928 -0.017182 -0.004819 -0.007224 -0.008017 0.011491 -0.022202 0.005808 0.016394 1.919084 1.578399 -0.204680 0.072537 1.876533 -0.392423 2.302319 0.000913 38 H 8.196722 9.903453 6.616403 0.118692 1.185749 0.87829533E+01 0.87308078E+02 1.781848 1.682825 -1.015816 2.396254 0.997902 3.381997 9.195539 0.509593 1.209117 -0.726905 0.033628 -0.007811 -0.002757 0.034633 -0.006260 0.004254 -0.002833 0.029640 0.020385 -0.019630 0.004288 0.015342 1.818992 2.341212 -0.147648 -0.142106 1.400640 0.047039 1.715125 0.000620 39 H 22.855730 10.793697 4.997046 0.120540 1.184903 0.87157687E+01 0.86826205E+02 1.810889 1.699692 -1.010575 2.401204 0.998022 3.408683 9.402027 0.494647 1.242985 -0.718974 -0.020649 0.006559 -0.027530 0.035032 -0.008720 0.002459 -0.002081 0.034111 0.021063 -0.022737 0.006215 0.016521 1.856194 1.876591 -0.108752 0.334910 1.404298 -0.150007 2.287692 0.001126 40 H 24.338757 11.770549 3.335392 0.120006 1.269996 0.95654591E+01 0.97331262E+02 1.889118 1.776248 -0.998117 2.407619 0.998055 3.429502 9.495795 0.486661 1.236895 -0.721348 -0.022595 0.025206 0.006533 0.034476 -0.015662 -0.005204 -0.006867 -0.007882 0.013915 -0.021170 0.006703 0.014467 1.925484 2.050215 -0.505840 -0.235526 1.954056 0.070290 1.772182 0.000921 41 H 20.780584 8.535858 11.363698 0.081523 1.347006 0.10051330E+02 0.10357316E+03 1.956439 1.810618 -1.020211 2.377734 0.997398 3.621409 10.098010 0.485983 1.223098 -0.723211 -0.013124 -0.030802 -0.028013 0.043655 0.018758 -0.001196 0.007617 -0.006277 0.009241 -0.021954 0.002805 0.019149 2.025600 1.691065 0.167587 0.075856 2.042186 0.570046 2.343549 0.001353 42 H 20.893539 10.149169 18.745469 0.080452 1.405642 0.10535050E+02 0.11009159E+03 2.025852 1.861814 -1.138327 2.321492 0.996033 3.745175 10.595289 0.475030 1.233863 -0.719984 0.028709 0.009735 0.032143 0.044183 0.008585 0.004749 0.001135 0.035136 0.014814 -0.022022 0.003218 0.018804 2.121160 2.020477 0.096197 0.471466 1.652930 0.275027 2.690074 0.001812 43 H 22.928603 11.542947 12.545990 0.079942 1.524481 0.11724575E+02 0.12523910E+03 2.119740 1.954543 -1.029915 2.371973 0.997243 3.668825 10.330087 0.469287 1.221869 -0.725226 0.028368 0.034033 -0.004665 0.044551 0.017618 -0.001887 0.009965 -0.007381 0.002827 -0.021310 0.001329 0.019981 2.199017 2.268068 0.620590 -0.319567 2.329383 -0.308908 1.999600 0.001310 44 H 17.419177 9.303237 17.190564 0.081947 1.384547 0.10301383E+02 0.10700106E+03 2.007221 1.843411 -1.068036 2.354707 0.996962 3.674420 10.348976 0.476687 1.237030 -0.719838 -0.043687 -0.013771 0.001433 0.045829 0.010580 0.006842 0.004208 0.035196 0.012863 -0.022870 0.001059 0.021811 2.102694 2.828445 0.348612 -0.286969 1.624500 -0.100044 1.855137 0.001338 45 H 22.015831 11.442240 14.636652 0.118654 1.281468 0.97060899E+01 0.98934716E+02 1.887581 1.779981 -1.022189 2.394602 0.997872 3.416319 9.408861 0.490890 1.224102 -0.724604 0.008583 0.024045 0.024209 0.035184 0.017060 -0.004851 0.007169 -0.008096 0.011386 -0.022081 0.005799 0.016283 1.918606 1.578105 0.204599 0.072454 1.876067 0.392149 2.301646 0.000912 46 H 21.860969 10.237791 16.687032 0.119273 1.186545 0.87922653E+01 0.87443351E+02 1.784518 1.685188 -1.026872 2.392037 0.997804 3.382680 9.206364 0.508455 1.211232 -0.726425 0.033325 0.007633 -0.002573 0.034285 0.006403 0.004074 0.003006 0.029872 0.020489 -0.019839 0.004487 0.015352 1.821782 2.345223 0.147992 -0.142345 1.402442 -0.047106 1.717680 0.000621 47 H 18.300977 9.347549 15.067675 0.121347 1.182249 0.86934269E+01 0.86566802E+02 1.810145 1.699073 -1.017298 2.399173 0.997988 3.404368 9.394762 0.493948 1.245272 -0.718488 -0.020262 -0.006823 -0.027449 0.034793 0.008602 0.002428 0.001914 0.033975 0.020297 -0.022482 0.006009 0.016473 1.855413 1.875805 0.108625 0.334536 1.403824 0.149866 2.286610 0.001119 48 H 19.784005 8.370699 13.406021 0.119345 1.275484 0.96148449E+01 0.97958107E+02 1.894428 1.780698 -1.001820 2.405494 0.997973 3.435936 9.519113 0.486115 1.236714 -0.721387 -0.022754 -0.025369 0.006716 0.034734 0.015730 -0.005191 0.006916 -0.007672 0.013621 -0.021189 0.006637 0.014552 1.931075 2.056601 0.508642 -0.236678 1.959959 -0.070798 1.776666 0.000924 49 H 11.671084 1.534753 18.848189 0.080996 1.346453 0.10044727E+02 0.10345782E+03 1.953062 1.807792 -1.014031 2.379633 0.997426 3.622022 10.087756 0.487406 1.220084 -0.723869 -0.013065 0.031284 0.028013 0.043978 -0.018873 0.001125 0.007670 -0.006120 0.009753 -0.022119 0.002897 0.019222 2.021966 1.688447 -0.167074 -0.075599 2.038464 0.568351 2.338988 0.001354 50 H 20.893538 20.062700 11.466418 0.080294 1.398564 0.10469207E+02 0.10918824E+03 2.015396 1.853213 -1.117851 2.329755 0.996229 3.736137 10.545445 0.477393 1.230178 -0.720813 0.028846 -0.009492 -0.032340 0.044362 -0.008614 -0.004725 0.001194 0.034884 0.014868 -0.021931 0.003229 0.018703 2.109616 2.009798 -0.095280 -0.467306 1.645502 0.272594 2.673549 0.001808 51 H 22.928599 18.668922 17.665897 0.080509 1.521196 0.11696327E+02 0.12487177E+03 2.117478 1.952802 -1.031177 2.371840 0.997201 3.665270 10.319994 0.469238 1.222639 -0.725056 0.028330 -0.033969 0.004634 0.044474 -0.017490 0.001886 0.010044 -0.007347 0.002982 -0.021246 0.001349 0.019897 2.196534 2.265328 -0.619120 0.318905 2.326528 -0.308262 1.997746 0.001309 52 H 8.309681 0.767374 13.021323 0.082004 1.382285 0.10280720E+02 0.10671558E+03 2.003562 1.840463 -1.062147 2.357164 0.997005 3.671070 10.330648 0.477573 1.235554 -0.720169 -0.043355 0.013765 -0.001485 0.045512 -0.010713 -0.006875 0.004352 0.035552 0.011681 -0.022919 0.000766 0.022153 2.098593 2.822008 -0.347519 0.286121 1.621915 -0.099732 1.851857 0.001338 53 H 22.015828 18.769629 15.575235 0.117078 1.287091 0.97567352E+01 0.99571487E+02 1.892417 1.784089 -1.024951 2.392706 0.997845 3.423614 9.431899 0.490587 1.223375 -0.724776 0.008384 -0.024432 -0.024582 0.035658 -0.017233 0.004822 0.007173 -0.007992 0.011200 -0.022193 0.005738 0.016455 1.923674 1.581570 -0.205543 -0.072894 1.881009 0.394132 2.308442 0.000918 54 H 21.860966 19.974078 13.524855 0.119849 1.187808 0.88053272E+01 0.87632111E+02 1.788357 1.688441 -1.040600 2.386450 0.997623 3.383790 9.221532 0.506910 1.214109 -0.725776 0.032975 -0.007560 0.002727 0.033940 -0.006370 -0.004114 0.003027 0.030008 0.020713 -0.019928 0.004516 0.015413 1.825859 2.351547 -0.148600 0.142857 1.404901 -0.047271 1.721128 0.000621 55 H 9.191480 0.723062 15.144212 0.121434 1.186698 0.87344579E+01 0.87096498E+02 1.816448 1.704431 -1.029391 2.393915 0.997888 3.410033 9.423544 0.492478 1.247252 -0.718049 -0.020369 0.006381 0.027020 0.034434 -0.008639 -0.002569 0.002141 0.033843 0.020983 -0.022571 0.006114 0.016457 1.862099 1.882574 -0.109333 -0.336829 1.407802 0.150824 2.295921 0.001121 56 H 10.674506 1.699912 16.805866 0.119087 1.277076 0.96296295E+01 0.98150252E+02 1.896333 1.782313 -1.004760 2.404115 0.997916 3.438231 9.528698 0.485774 1.237057 -0.721309 -0.022654 0.025380 -0.006726 0.034678 -0.015819 0.005172 0.007061 -0.007751 0.013695 -0.021329 0.006627 0.014701 1.933083 2.058843 -0.509593 0.237097 1.962092 -0.070913 1.778314 0.000926 57 H 15.657402 1.293058 18.606494 0.080997 1.346450 0.10044702E+02 0.10345753E+03 1.953062 1.807792 -1.014029 2.379635 0.997426 3.622019 10.087757 0.487405 1.220088 -0.723869 0.013065 -0.028013 -0.031284 0.043979 0.001125 -0.018873 0.007670 -0.007937 0.004304 -0.022119 0.002897 0.019222 2.021966 1.688447 -0.075599 -0.167074 2.338987 0.568351 2.038464 0.001352 58 H 6.434948 8.674840 0.078551 0.080294 1.398559 0.10469169E+02 0.10918778E+03 2.015395 1.853212 -1.117844 2.329759 0.996229 3.736135 10.545449 0.477392 1.230181 -0.720812 -0.028846 0.032340 0.009492 0.044363 -0.004725 -0.008614 0.001194 0.010008 -0.059762 -0.021932 0.003229 0.018703 2.109615 2.009797 -0.467305 -0.095280 2.673547 0.272594 1.645502 0.001807 59 H 4.399887 2.475360 1.472326 0.080510 1.521185 0.11696224E+02 0.12487034E+03 2.117464 1.952790 -1.031180 2.371840 0.997201 3.665260 10.319938 0.469241 1.222635 -0.725057 -0.028330 -0.004634 0.033969 0.044474 0.001886 -0.017490 0.010044 -0.005165 0.009530 -0.021247 0.001349 0.019898 2.196518 2.265311 0.318902 -0.619112 1.997733 -0.308259 2.326510 0.001307 60 H 19.018805 7.119923 19.373876 0.082005 1.382285 0.10280726E+02 0.10671568E+03 2.003563 1.840464 -1.062145 2.357165 0.997005 3.671073 10.330665 0.477573 1.235555 -0.720169 0.043355 0.001485 -0.013765 0.045512 -0.006874 -0.010713 0.004352 0.011935 -0.059168 -0.022919 0.000767 0.022152 2.098595 2.822010 0.286122 -0.347520 1.851859 -0.099732 1.621916 0.001340 61 H 5.312658 4.566022 1.371620 0.117078 1.287087 0.97566953E+01 0.99570964E+02 1.892411 1.784084 -1.024951 2.392706 0.997845 3.423610 9.431878 0.490588 1.223374 -0.724777 -0.008384 0.024582 0.024432 0.035659 0.004822 -0.017233 0.007173 -0.009596 0.006388 -0.022193 0.005738 0.016455 1.923669 1.581566 -0.072894 -0.205542 2.308435 0.394131 1.881005 0.000918 62 H 5.467520 6.616403 0.167172 0.119849 1.187813 0.88053785E+01 0.87632791E+02 1.788366 1.688449 -1.040604 2.386448 0.997622 3.383799 9.221580 0.506907 1.214113 -0.725775 -0.032975 -0.002728 0.007559 0.033940 -0.004114 -0.006370 0.003026 0.004647 -0.055368 -0.019928 0.004516 0.015412 1.825868 2.351560 0.142858 -0.148601 1.721137 -0.047271 1.404907 0.000620 63 H 18.137006 4.997035 19.418187 0.121434 1.186697 0.87344442E+01 0.87096339E+02 1.816447 1.704430 -1.029388 2.393917 0.997888 3.410032 9.423544 0.492478 1.247253 -0.718049 0.020368 -0.027020 -0.006380 0.034434 -0.002569 -0.008639 0.002140 0.006429 -0.061256 -0.022571 0.006114 0.016457 1.862099 1.882574 -0.336828 -0.109333 2.295920 0.150825 1.407802 0.001123 64 H 16.653980 3.335381 18.441336 0.119087 1.277082 0.96296895E+01 0.98151063E+02 1.896343 1.782322 -1.004761 2.404114 0.997916 3.438239 9.528745 0.485772 1.237061 -0.721308 0.022654 0.006726 -0.025380 0.034678 0.005172 -0.015819 0.007061 -0.010723 0.004779 -0.021329 0.006627 0.014702 1.933094 2.058854 0.237099 -0.509597 1.778324 -0.070913 1.962103 0.000927 65 H 24.766902 8.777553 11.605393 0.081523 1.347005 0.10051314E+02 0.10357295E+03 1.956436 1.810615 -1.020206 2.377736 0.997398 3.621407 10.097996 0.485984 1.223096 -0.723212 0.013124 0.028013 0.030802 0.043654 -0.001196 0.018757 0.007617 -0.007759 0.004795 -0.021954 0.002805 0.019148 2.025597 1.691062 0.075857 0.167587 2.343543 0.570045 2.042184 0.001353 66 H 6.434947 1.395783 9.992078 0.080452 1.405644 0.10535073E+02 0.11009188E+03 2.025854 1.861815 -1.138331 2.321490 0.996033 3.745175 10.595289 0.475030 1.233863 -0.719985 -0.028709 -0.032142 -0.009735 0.044183 0.004749 0.008584 0.001136 0.010161 -0.060108 -0.022021 0.003218 0.018803 2.121163 2.020480 0.471467 0.096197 2.690077 0.275027 1.652932 0.001812 67 H 22.618883 7.595263 8.598303 0.079942 1.524478 0.11724551E+02 0.12523876E+03 2.119737 1.954540 -1.029912 2.371975 0.997243 3.668821 10.330066 0.469288 1.221868 -0.725227 -0.028368 0.004665 -0.034033 0.044551 -0.001887 0.017618 0.009965 -0.005104 0.009658 -0.021309 0.001329 0.019980 2.199013 2.268063 -0.319567 0.620588 1.999597 -0.308908 2.329378 0.001308 68 H 9.909309 2.950688 10.838011 0.081946 1.384545 0.10301356E+02 0.10700062E+03 2.007213 1.843403 -1.068037 2.354706 0.996962 3.674409 10.348909 0.476691 1.237023 -0.719839 0.043687 -0.001432 0.013771 0.045829 0.006843 0.010579 0.004208 0.011167 -0.059223 -0.022869 0.001058 0.021811 2.102685 2.828432 -0.286966 0.348610 1.855128 -0.100043 1.624494 0.001339 69 H 23.531655 5.504601 8.699009 0.118654 1.281459 0.97059971E+01 0.98933459E+02 1.887565 1.779967 -1.022190 2.394602 0.997872 3.416308 9.408793 0.490894 1.224094 -0.724605 -0.008583 -0.024209 -0.024045 0.035184 -0.004851 0.017060 0.007169 -0.009741 0.006451 -0.022081 0.005798 0.016283 1.918589 1.578093 0.072454 0.204597 2.301623 0.392144 1.876052 0.000912 70 H 23.686517 3.454220 9.903457 0.119273 1.186542 0.87922314E+01 0.87442886E+02 1.784511 1.685182 -1.026868 2.392039 0.997804 3.382673 9.206323 0.508458 1.211227 -0.726426 -0.033325 0.002573 -0.007633 0.034285 0.004074 0.006403 0.003006 0.004691 -0.055050 -0.019839 0.004487 0.015351 1.821774 2.345212 -0.142344 0.147991 1.717673 -0.047106 1.402437 0.000621 71 H 9.027509 5.073576 10.793700 0.121347 1.182243 0.86933558E+01 0.86565794E+02 1.810127 1.699057 -1.017296 2.399173 0.997988 3.404352 9.394658 0.493955 1.245259 -0.718491 0.020262 0.027449 0.006823 0.034793 0.002428 0.008602 0.001914 0.006839 -0.061109 -0.022482 0.006009 0.016473 1.855394 1.875786 0.334532 0.108624 2.286584 0.149865 1.403812 0.001118 72 H 25.763481 6.735230 11.770551 0.119345 1.275482 0.96148259E+01 0.97957831E+02 1.894423 1.780694 -1.001819 2.405494 0.997973 3.435932 9.519087 0.486116 1.236711 -0.721388 0.022754 -0.006716 0.025370 0.034734 -0.005191 0.015730 0.006915 -0.010647 0.004698 -0.021189 0.006637 0.014552 1.931070 2.056595 -0.236676 0.508640 1.776661 -0.070797 1.959954 0.000925 73 H 15.657402 11.605388 8.777560 0.081523 1.347005 0.10051309E+02 0.10357284E+03 1.956433 1.810612 -1.020209 2.377735 0.997398 3.621403 10.097970 0.485985 1.223093 -0.723212 0.013124 0.030802 0.028013 0.043655 0.018757 -0.001196 0.007617 -0.006277 0.009241 -0.021954 0.002805 0.019149 2.025593 1.691060 0.167586 0.075857 2.042180 0.570044 2.343540 0.001352 74 H 15.544447 9.992077 1.395789 0.080451 1.405658 0.10535198E+02 0.11009353E+03 2.025868 1.861827 -1.138343 2.321483 0.996033 3.745197 10.595375 0.475029 1.233864 -0.719984 -0.028709 -0.009735 -0.032142 0.044183 0.008584 0.004750 0.001136 0.035135 0.014812 -0.022021 0.003218 0.018804 2.121178 2.020493 0.096198 0.471471 1.652942 0.275030 2.690098 0.001812 75 H 13.509383 8.598299 7.595268 0.079941 1.524472 0.11724487E+02 0.12523786E+03 2.119727 1.954532 -1.029915 2.371974 0.997243 3.668815 10.330028 0.469290 1.221864 -0.725227 -0.028368 -0.034034 0.004664 0.044551 0.017618 -0.001887 0.009965 -0.007382 0.002825 -0.021310 0.001328 0.019981 2.199002 2.268053 0.620583 -0.319564 2.329367 -0.308905 1.999587 0.001311 76 H 19.018809 10.838009 2.950694 0.081945 1.384562 0.10301509E+02 0.10700266E+03 2.007231 1.843419 -1.068049 2.354700 0.996961 3.674437 10.349022 0.476688 1.237025 -0.719839 0.043687 0.013771 -0.001432 0.045829 0.010580 0.006843 0.004207 0.035194 0.012861 -0.022869 0.001058 0.021811 2.102705 2.828462 0.348615 -0.286970 1.624507 -0.100045 1.855145 0.001341 77 H 14.422155 8.699006 5.504606 0.118653 1.281460 0.97060042E+01 0.98933523E+02 1.887564 1.779966 -1.022192 2.394600 0.997872 3.416310 9.408790 0.490896 1.224092 -0.724606 -0.008583 -0.024045 -0.024209 0.035184 0.017060 -0.004851 0.007169 -0.008096 0.011386 -0.022081 0.005799 0.016283 1.918588 1.578092 0.204597 0.072454 1.876050 0.392144 2.301622 0.000912 78 H 14.577017 9.903455 3.454226 0.119272 1.186548 0.87922887E+01 0.87443604E+02 1.784517 1.685187 -1.026873 2.392036 0.997804 3.382683 9.206360 0.508457 1.211228 -0.726426 -0.033325 -0.007633 0.002573 0.034284 0.006403 0.004074 0.003006 0.029871 0.020489 -0.019839 0.004487 0.015351 1.821781 2.345222 0.147992 -0.142345 1.402441 -0.047106 1.717679 0.000621 79 H 18.137009 10.793697 5.073583 0.121346 1.182245 0.86933734E+01 0.86565991E+02 1.810127 1.699057 -1.017298 2.399171 0.997988 3.404354 9.394657 0.493956 1.245256 -0.718492 0.020262 0.006823 0.027449 0.034793 0.008602 0.002428 0.001914 0.033974 0.020296 -0.022482 0.006009 0.016473 1.855394 1.875786 0.108623 0.334533 1.403812 0.149864 2.286585 0.001119 80 H 16.653981 11.770547 6.735237 0.119345 1.275469 0.96146914E+01 0.97955978E+02 1.894398 1.780671 -1.001821 2.405493 0.997973 3.435913 9.518966 0.486124 1.236697 -0.721391 0.022754 0.025369 -0.006716 0.034734 0.015730 -0.005191 0.006915 -0.007673 0.013621 -0.021189 0.006637 0.014552 1.931044 2.056566 0.508630 -0.236671 1.959927 -0.070796 1.776637 0.000925 81 H 24.766902 18.606493 1.293069 0.080997 1.346459 0.10044796E+02 0.10345879E+03 1.953074 1.807803 -1.014041 2.379629 0.997426 3.622036 10.087833 0.487402 1.220091 -0.723868 0.013065 -0.031284 -0.028013 0.043979 -0.018873 0.001124 0.007671 -0.006120 0.009751 -0.022119 0.002896 0.019223 2.021980 1.688458 -0.167075 -0.075599 2.038477 0.568356 2.339004 0.001353 82 H 15.544448 0.078546 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0.96147916E+01 0.97957347E+02 1.894415 1.780687 -1.001820 2.405494 0.997973 3.435928 9.519054 0.486119 1.236706 -0.721389 -0.022754 0.006716 -0.025369 0.034734 -0.005191 0.015730 0.006915 -0.010647 0.004698 -0.021189 0.006637 0.014552 1.931062 2.056587 -0.236675 0.508637 1.776654 -0.070797 1.959946 0.000926 105 H 16.225837 1.293062 11.605393 0.081604 1.349412 0.10073071E+02 0.10387115E+03 1.960282 1.813712 -1.032921 2.372306 0.997172 3.624677 10.116405 0.485028 1.224633 -0.722860 -0.013167 -0.027850 0.030883 0.043621 -0.001169 -0.018656 -0.007653 -0.007808 0.004641 -0.021879 0.002815 0.019064 2.029804 1.694030 0.076241 -0.168268 2.348926 -0.572195 2.046457 0.001354 106 H 16.338793 8.674834 9.992078 0.081927 1.406654 0.10548001E+02 0.11030378E+03 2.030311 1.865625 -1.146367 2.318633 0.995934 3.746442 10.616077 0.473343 1.237399 -0.719189 0.028364 0.031719 -0.009573 0.043615 0.004768 -0.008689 -0.000949 0.010207 -0.059798 -0.021972 0.003170 0.018802 2.126042 2.025066 0.472839 -0.096511 2.696816 -0.275943 1.656242 0.001810 107 H 18.373858 2.475355 8.598303 0.079912 1.528771 0.11764816E+02 0.12578932E+03 2.124771 1.958707 -1.037239 2.368907 0.997179 3.672728 10.349434 0.468449 1.222883 -0.725003 0.028218 -0.004676 -0.034409 0.044745 -0.001843 -0.017566 -0.010023 -0.005195 0.008639 -0.021322 0.001474 0.019848 2.204449 2.273769 -0.320830 -0.623142 2.004166 0.310163 2.335411 0.001313 108 H 12.864430 7.119928 10.838011 0.081541 1.386758 0.10319831E+02 0.10722626E+03 2.008089 1.844063 -1.062606 2.356287 0.996957 3.676857 10.352923 0.477054 1.235692 -0.720129 -0.043594 0.001329 0.013643 0.045698 0.006774 -0.010647 -0.004209 0.011711 -0.059161 -0.022871 0.000919 0.021952 2.103667 2.830223 -0.287187 -0.348983 1.855747 0.100098 1.625031 0.001342 109 H 17.461085 4.566018 8.699009 0.118504 1.282490 0.97149924E+01 0.99042168E+02 1.888058 1.780387 -1.023477 2.394127 0.997882 3.417262 9.410393 0.491033 1.223538 -0.724731 0.008244 0.024078 -0.023921 0.034927 -0.004819 -0.017182 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0.34996398E+03 0.78505425E+04 8.350689 6.313238 0.144108 2.038531 0.999862 27.517396 79.143725 0.639319 0.427083 -1.049783 -0.047976 -0.013995 0.038460 0.063061 0.024915 -0.008555 -0.024091 0.002551 0.073710 -0.039697 -0.003536 0.043233 9.958665 8.268094 -3.947756 -2.237294 13.927507 -0.368484 7.680394 0.023159 138 C 20.798802 14.582869 9.804160 0.080879 40.008193 0.41224436E+03 0.95377249E+04 10.375942 6.839623 -0.105075 1.977233 0.999376 26.612816 75.220351 0.622121 0.425540 -1.061357 0.011164 -0.024717 0.003796 0.027385 -0.008176 -0.023387 -0.009931 -0.020690 -0.018054 -0.033561 0.015408 0.018153 14.506188 12.807699 -6.523987 -1.298705 25.144595 0.209273 5.566269 0.079260 139 C 20.193931 15.933743 9.871231 0.083225 39.208813 0.40689999E+03 0.93882243E+04 10.252822 6.802202 -0.092641 1.982194 0.999439 26.544889 75.050738 0.622541 0.426425 -1.060263 -0.010408 0.024876 0.000354 0.026968 -0.000947 -0.012288 -0.004458 0.002415 -0.073478 -0.028645 0.011536 0.017108 14.248453 10.297719 -7.334007 -2.319078 24.546505 -0.247483 7.901135 0.074599 140 C 20.627544 12.217681 10.002149 0.039995 29.872833 0.35851248E+03 0.80945913E+04 8.528997 6.389814 0.125851 2.028472 0.999831 27.830459 80.421231 0.635202 0.427074 -1.049320 0.060367 0.015609 -0.004934 0.062547 0.037272 -0.008988 -0.014524 0.021862 0.009506 -0.041368 -0.002217 0.043585 10.302715 10.789727 -2.772581 -0.950631 15.068164 -0.839735 5.050253 0.026915 141 C 18.699972 17.482605 10.888364 0.047061 28.542806 0.34323544E+03 0.76721540E+04 8.273712 6.245970 0.124884 2.033318 0.999842 27.539778 79.398519 0.642898 0.426225 -1.048966 0.034335 0.028992 -0.034721 0.056789 0.008999 -0.022540 0.004332 0.047891 0.094482 -0.042384 -0.002846 0.045229 9.878739 7.402145 -3.462084 -2.024675 14.747576 -0.210429 7.486496 0.021686 142 C 22.671716 13.132095 9.502646 0.045698 30.013918 0.35628615E+03 0.80350018E+04 8.571081 6.383350 0.096783 2.020873 0.999813 27.781384 80.337180 0.633271 0.428874 -1.047800 -0.047802 -0.029000 0.006209 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7.679714 0.023148 148 C 11.689305 15.629012 0.266469 0.081897 39.998745 0.41217080E+03 0.95355017E+04 10.373053 6.838466 -0.102387 1.978025 0.999372 26.612227 75.214163 0.622255 0.425472 -1.061411 0.010206 0.025034 -0.003909 0.027316 0.007352 0.023127 -0.010485 -0.020875 -0.019668 -0.033365 0.014427 0.018938 14.499963 12.804437 6.518679 1.298390 25.130921 0.208515 5.564530 0.079273 149 C 11.084435 14.278138 0.199398 0.080598 39.280440 0.40776999E+03 0.94131732E+04 10.262961 6.808524 -0.098519 1.979971 0.999450 26.575713 75.153462 0.622391 0.426307 -1.060354 -0.010077 -0.024108 0.000036 0.026129 0.001247 0.011516 -0.004914 0.002121 -0.073167 -0.028284 0.011782 0.016502 14.262913 10.307319 7.342709 2.321002 24.573740 -0.247307 7.907681 0.074639 150 C 11.518046 17.994200 0.068480 0.041814 29.847175 0.35812752E+03 0.80842470E+04 8.530137 6.391607 0.111445 2.024641 0.999835 27.804822 80.355778 0.634294 0.427773 -1.048823 0.059264 -0.015090 0.004520 0.061322 -0.038046 0.009410 -0.014585 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36.476022 0.45567306E+03 0.10885386E+05 9.660147 7.155723 0.079772 1.981801 0.999737 30.893788 90.771488 0.608458 0.421391 -1.056574 0.016554 0.002954 0.013104 0.021318 0.010414 0.022017 0.033861 -0.047656 0.040531 -0.039992 -0.015288 0.055279 11.806900 9.380461 -5.319696 2.758626 18.065156 -0.668958 7.975083 0.030367 214 C 6.374823 3.377683 10.092784 -0.211326 36.982116 0.45667335E+03 0.10904660E+05 9.731376 7.158135 0.074442 1.980479 0.999746 30.793283 90.170300 0.609641 0.420751 -1.058003 0.015192 0.015295 0.001725 0.021627 -0.001467 0.018237 -0.003669 0.070263 -0.077792 -0.031333 -0.021081 0.052414 11.988662 10.769745 -2.939081 0.741617 19.973567 0.606394 5.222674 0.023849 215 C 8.484583 4.340435 10.620485 -0.219626 37.626256 0.46973715E+03 0.11299224E+05 9.852831 7.268601 0.083713 1.980193 0.999710 31.116044 91.536350 0.603718 0.421772 -1.057058 -0.020476 -0.005020 -0.000768 0.021097 0.031571 0.015897 0.014647 -0.018633 -0.117357 -0.044293 -0.012883 0.057177 12.089400 12.833467 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15.484323 10.092782 3.377689 -0.211325 36.982083 0.45667265E+03 0.10904640E+05 9.731372 7.158131 0.074439 1.980478 0.999746 30.793269 90.170272 0.609641 0.420751 -1.058003 0.015192 0.001724 0.015295 0.021627 0.018237 -0.001468 -0.003669 0.074026 -0.066496 -0.031332 -0.021081 0.052413 11.988659 10.769748 0.741619 -2.939085 5.222670 0.606385 19.973560 0.023862 225 C 17.594083 10.620483 4.340441 -0.219625 37.626271 0.46973712E+03 0.11299223E+05 9.852835 7.268601 0.083712 1.980193 0.999710 31.116035 91.536327 0.603718 0.421772 -1.057058 -0.020476 -0.000768 -0.005020 0.021097 0.015897 0.031571 0.014648 0.049362 0.086627 -0.044293 -0.012884 0.057177 12.089408 12.833470 1.412114 -4.522841 5.320465 -0.075905 18.114290 0.034676 226 C 16.003563 11.121999 6.880254 -0.210383 36.120936 0.44900287E+03 0.10687017E+05 9.579659 7.095094 0.081773 1.983574 0.999697 30.762485 90.233299 0.612069 0.420435 -1.057130 -0.014082 -0.011543 -0.012326 0.021988 0.037798 -0.020380 -0.002568 -0.011049 -0.074892 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7.805199 -0.310068 1.911106 0.998917 29.066944 82.519797 0.609226 0.405652 -1.084044 0.051089 0.010849 -0.121562 0.132307 0.016683 0.018381 0.018621 0.030380 -0.061779 -0.033771 -0.008733 0.042504 12.814306 13.207672 2.195966 -3.134411 7.090202 1.215426 18.145045 0.100496 306 N 21.955709 10.048064 11.759272 -0.229717 39.793700 0.54997731E+03 0.13553746E+05 9.991017 7.723054 -0.295457 1.919726 0.998815 28.820022 81.658224 0.611121 0.406691 -1.083063 -0.055891 -0.003086 0.115983 0.128784 0.017387 0.016867 0.006673 -0.039122 -0.058667 -0.032722 -0.005949 0.038671 12.253624 9.491052 2.181046 -4.527061 10.239410 0.360678 17.030408 0.098369 307 N 9.940282 0.311578 12.047896 -0.239034 41.751451 0.56417229E+03 0.13989266E+05 10.299532 7.812003 -0.312486 1.910199 0.998902 29.097525 82.637176 0.608946 0.405643 -1.084007 0.051926 -0.010649 0.120715 0.131841 -0.016290 -0.018703 0.018431 0.029563 -0.063323 -0.033993 -0.008319 0.042312 12.828560 13.216558 -2.196305 3.144582 7.097170 1.216665 18.171953 0.100491 308 N 12.846210 0.022547 18.452615 -0.228243 39.731015 0.54891481E+03 0.13520411E+05 9.979172 7.714380 -0.292378 1.921044 0.998828 28.791617 81.544116 0.611636 0.406564 -1.083197 -0.056330 0.004001 -0.117276 0.130164 -0.017788 -0.016751 0.006720 -0.039023 -0.057660 -0.032508 -0.006269 0.038778 12.237335 9.479113 -2.179115 4.518039 10.228396 0.361468 17.004498 0.098440 309 N 17.388204 8.093350 19.829673 -0.239045 41.751677 0.56417530E+03 0.13989365E+05 10.299583 7.812033 -0.312500 1.910194 0.998902 29.097630 82.637663 0.608943 0.405644 -1.084006 -0.051927 -0.120717 0.010650 0.131842 -0.018703 -0.016290 0.018431 0.046443 -0.012686 -0.033993 -0.008319 0.042312 12.828641 13.216626 3.144626 -2.196316 18.172088 1.216676 7.097209 0.100490 310 N 5.372783 1.688643 -0.022558 -0.228249 39.731215 0.54891794E+03 0.13520511E+05 9.979217 7.714410 -0.292391 1.921039 0.998828 28.791713 81.544550 0.611633 0.406564 -1.083196 0.056331 0.117276 -0.004001 0.130164 -0.016750 -0.017789 0.006720 0.009318 0.087364 -0.032508 -0.006271 0.038779 12.237405 9.479162 4.518086 -2.179117 17.004621 0.361469 10.228431 0.098420 311 N 8.278709 1.977261 10.382214 -0.237476 41.689693 0.56317135E+03 0.13957681E+05 10.289460 7.805129 -0.310038 1.911118 0.998917 29.066707 82.518699 0.609232 0.405649 -1.084047 -0.051088 0.121561 -0.010849 0.132306 0.018380 0.016682 0.018620 0.046081 -0.014671 -0.033771 -0.008732 0.042503 12.814128 13.207526 -3.134323 2.195942 18.144736 1.215413 7.090124 0.100496 312 N 23.591777 8.381980 10.093187 -0.229702 39.793160 0.54996935E+03 0.13553490E+05 9.990904 7.722982 -0.295435 1.919736 0.998815 28.819755 81.657083 0.611126 0.406689 -1.083065 0.055891 -0.115981 0.003086 0.128782 0.016867 0.017387 0.006672 0.009773 0.088021 -0.032723 -0.005948 0.038671 12.253453 9.490932 -4.526958 2.181022 17.030114 0.360693 10.239313 0.098351 313 N 17.388209 10.382213 1.977267 -0.237479 41.690154 0.56317871E+03 0.13957915E+05 10.289549 7.805190 -0.310042 1.911113 0.998917 29.066914 82.519546 0.609228 0.405650 -1.084046 -0.051088 -0.010848 0.121561 0.132306 0.016683 0.018380 0.018620 0.030369 -0.061789 -0.033771 -0.008731 0.042502 12.814252 13.207648 2.195971 -3.134362 7.090188 1.215426 18.144920 0.100513 314 N 14.482277 10.093182 8.381986 -0.229705 39.793403 0.54997340E+03 0.13553616E+05 9.990947 7.723013 -0.295436 1.919734 0.998815 28.819879 81.657553 0.611124 0.406690 -1.083065 0.055892 0.003087 -0.115982 0.128784 0.017386 0.016867 0.006672 -0.039122 -0.058668 -0.032723 -0.005947 0.038670 12.253514 9.490971 2.181028 -4.526990 10.239348 0.360684 17.030224 0.098383 315 N 26.497704 19.829668 8.093362 -0.239046 41.751789 0.56417700E+03 0.13989419E+05 10.299605 7.812047 -0.312499 1.910194 0.998902 29.097679 82.637865 0.608942 0.405645 -1.084005 -0.051927 0.010649 -0.120717 0.131842 -0.016290 -0.018703 0.018431 0.029566 -0.063318 -0.033992 -0.008320 0.042312 12.828674 13.216651 -2.196319 3.144645 7.097221 1.216676 18.172151 0.100500 316 N 14.482283 -0.022559 1.688643 -0.228255 39.731710 0.54892592E+03 0.13520763E+05 9.979308 7.714473 -0.292393 1.921035 0.998828 28.791959 81.545518 0.611630 0.406565 -1.083195 0.056332 -0.004002 0.117278 0.130167 -0.017787 -0.016751 0.006720 -0.039024 -0.057662 -0.032509 -0.006269 0.038778 12.237532 9.479250 -2.179143 4.518144 10.228535 0.361462 17.004810 0.098439 317 N 19.049782 12.047896 0.311585 -0.239041 41.752032 0.56418166E+03 0.13989563E+05 10.299642 7.812079 -0.312492 1.910193 0.998902 29.097788 82.638239 0.608941 0.405645 -1.084005 0.051927 0.120716 -0.010649 0.131841 -0.018703 -0.016290 0.018431 0.046442 -0.012670 -0.033993 -0.008318 0.042311 12.828715 13.216707 3.144645 -2.196333 18.172188 1.216688 7.097252 0.100492 318 N 21.955710 18.452615 0.022558 -0.228249 39.731483 0.54892291E+03 0.13520664E+05 9.979258 7.714445 -0.292380 1.921040 0.998828 28.791844 81.545014 0.611632 0.406564 -1.083196 -0.056331 -0.117277 0.004001 0.130166 -0.016752 -0.017787 0.006719 0.009320 0.087366 -0.032510 -0.006268 0.038778 12.237455 9.479194 4.518099 -2.179124 17.004682 0.361472 10.228488 0.098437 319 N 28.159277 18.163985 9.759044 -0.237480 41.689744 0.56317170E+03 0.13957696E+05 10.289481 7.805139 -0.310043 1.911117 0.998917 29.066726 82.518848 0.609230 0.405650 -1.084046 0.051088 -0.121561 0.010849 0.132305 0.018381 0.016682 0.018620 0.046079 -0.014674 -0.033771 -0.008732 0.042503 12.814164 13.207550 -3.134340 2.195948 18.144801 1.215419 7.090141 0.100486 320 N 12.846209 11.759266 10.048071 -0.229704 39.793373 0.54997298E+03 0.13553603E+05 9.990941 7.723009 -0.295435 1.919734 0.998815 28.819859 81.657471 0.611125 0.406690 -1.083065 -0.055890 0.115982 -0.003086 0.128783 0.016868 0.017386 0.006672 0.009773 0.088019 -0.032723 -0.005947 0.038671 12.253506 9.490969 -4.526985 2.181031 17.030200 0.360687 10.239349 0.098371 321 N 14.495030 8.093356 10.382214 -0.237372 41.672725 0.56290657E+03 0.13949118E+05 10.285746 7.802802 -0.312281 1.910697 0.998963 29.059689 82.485883 0.609396 0.405598 -1.084109 0.051133 -0.120328 -0.010786 0.131186 0.017570 -0.015817 -0.018001 0.045449 -0.014268 -0.032969 -0.008033 0.041001 12.808497 13.204912 -3.130353 -2.195520 18.133265 -1.215592 7.087313 0.100439 322 N 17.400963 1.688637 10.093187 -0.231027 39.844315 0.55080423E+03 0.13579402E+05 10.000014 7.729229 -0.295473 1.919559 0.998850 28.842183 81.740421 0.610824 0.406730 -1.083023 -0.055526 0.116237 0.003962 0.128879 0.016879 -0.017266 -0.006164 0.008574 0.086200 -0.032407 -0.005498 0.037905 12.265567 9.499639 -4.532205 -2.185180 17.047100 -0.359187 10.249961 0.098510 323 N 23.604529 1.977255 19.829673 -0.236493 41.628050 0.56222472E+03 0.13927444E+05 10.277328 7.797052 -0.308351 1.912150 0.998933 29.039036 82.402388 0.609765 0.405492 -1.084223 0.051958 0.121064 0.011214 0.132220 -0.018221 0.016644 -0.018341 0.047612 -0.015304 -0.034038 -0.008724 0.042762 12.797219 13.192184 3.128728 2.192674 18.117321 -1.213912 7.082152 0.100495 324 N 17.400964 8.381986 -0.022558 -0.229358 39.745818 0.54920068E+03 0.13528804E+05 9.980166 7.715266 -0.290695 1.921520 0.998796 28.798126 81.558575 0.611752 0.406445 -1.083309 -0.055375 -0.116300 -0.004088 0.128875 -0.017542 0.017991 -0.006550 0.010047 0.089190 -0.033689 -0.005766 0.039455 12.239226 9.480483 4.520012 2.179185 17.008656 -0.360557 10.228538 0.098386 325 N 21.942957 0.311574 18.163991 -0.236500 41.628285 0.56222799E+03 0.13927550E+05 10.277375 7.797080 -0.308357 1.912147 0.998933 29.039150 82.402869 0.609763 0.405493 -1.084223 -0.051959 -0.011214 -0.121064 0.132220 0.016644 -0.018221 -0.018341 0.031460 -0.063764 -0.034038 -0.008724 0.042763 12.797291 13.192253 2.192678 3.128768 7.082181 -1.213924 18.117437 0.100500 326 N 19.037029 0.022551 11.759272 -0.229362 39.745561 0.54919558E+03 0.13528648E+05 9.980129 7.715233 -0.290702 1.921521 0.998796 28.797995 81.558130 0.611753 0.406445 -1.083308 0.055374 0.004089 0.116301 0.128875 0.017995 -0.017541 -0.006551 -0.039569 -0.059661 -0.033687 -0.005770 0.039457 12.239186 9.480451 2.179174 4.520008 10.228490 -0.360556 17.008617 0.098385 327 N 12.833456 9.759037 12.047896 -0.237372 41.672700 0.56290597E+03 0.13949099E+05 10.285742 7.802797 -0.312279 1.910698 0.998963 29.059681 82.485851 0.609396 0.405598 -1.084109 -0.051133 0.010786 0.120328 0.131186 -0.015816 0.017571 -0.018001 0.029858 -0.061041 -0.032969 -0.008032 0.041001 12.808491 13.204910 -2.195518 -3.130343 7.087311 -1.215602 18.133252 0.100439 328 N 28.146523 10.048060 18.452615 -0.231024 39.844647 0.55081022E+03 0.13579589E+05 10.000071 7.729274 -0.295473 1.919556 0.998850 28.842344 81.741030 0.610822 0.406730 -1.083022 0.055526 -0.003962 -0.116237 0.128879 -0.017264 0.016880 -0.006163 -0.038815 -0.055965 -0.032408 -0.005496 0.037904 12.265641 9.499698 -2.185193 -4.532240 10.250027 -0.359187 17.047197 0.098499 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 12.387416 The total net atomic charge of the unit cell is 0.000012 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= 572656 The rms potential error without charges in kcal/mol is= 3.16050 The rms potential error with partial charges in kcal/mol is= 0.42867 The RRMSE value at monopole order= 0.13563 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.43695 The RRMSE value at monopole order with cloud penetration is= 0.13825 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.35073 The RRMSE value at dipole order= 0.11097 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.35993 The RRMSE value at dipole order with cloud penetration= 0.11388 ****************************************************** 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.