328 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.078200 0.000000 0.000000 }, { 9.039073 20.220070 0.000000 }, { 9.039073 -0.000005 20.220070 }] Cu 18.078186 10.313853 0.203818 0.348991 Cu 27.117260 20.016249 9.906217 0.348944 Cu 22.597723 0.203813 20.016252 0.350237 Cu 13.558623 9.906214 10.313853 0.349082 Cu 13.558623 20.016252 0.203818 0.350332 Cu 22.597723 10.313851 9.906217 0.348875 Cu 18.078160 9.906212 20.016252 0.348988 Cu 9.039086 0.203816 10.313853 0.348902 H 15.417074 10.000846 1.455845 0.080785 H 14.464350 9.857283 3.528402 0.119716 H 17.960670 10.949167 5.137920 0.122756 H 18.860967 10.989607 3.006724 0.083547 H 15.498413 11.660912 8.834149 0.081039 H 16.461984 11.844915 6.773723 0.119193 H 14.328762 8.686541 5.584783 0.118175 H 13.444736 8.536912 7.675539 0.083925 H 15.417077 0.109186 8.654190 0.080403 H 14.464359 0.252749 6.581633 0.119098 H 26.999759 19.380936 4.972115 0.121367 H 27.900051 19.340495 7.103311 0.083710 H 24.537514 18.669190 1.275886 0.081584 H 25.501080 18.485187 3.336312 0.120290 H 14.328773 1.423492 4.525252 0.117378 H 13.444752 1.573121 2.434496 0.084681 H 29.778369 11.565875 20.110882 0.080401 H 30.731087 13.638432 19.967319 0.119097 H 18.195687 15.247955 0.839133 0.121365 H 17.295395 13.116759 0.879573 0.083709 H 20.657932 18.944183 1.550879 0.081582 H 19.694366 16.883758 1.734882 0.120289 H 30.866673 15.694814 18.796577 0.117376 H 31.750694 17.785569 18.646949 0.084680 H 29.778372 18.764222 10.219223 0.080782 H 12.652896 16.691665 10.362786 0.119713 H 27.234776 15.082148 9.270902 0.122754 H 26.334479 17.213343 9.230462 0.083544 H 11.618833 11.385919 8.559156 0.081036 H 10.655262 13.446344 8.375153 0.119191 H 12.788484 14.635284 11.533528 0.118173 H 13.672510 12.544529 11.683156 0.083923 H 16.219759 1.455845 0.109188 0.079695 H 17.172477 3.528402 0.252751 0.119013 H 22.715226 5.137915 19.380937 0.121573 H 21.814934 3.006720 19.340497 0.084678 H 25.177472 8.834144 18.669191 0.081936 H 24.213907 6.773719 18.485188 0.119980 H 17.308059 5.584783 1.423493 0.118055 H 18.192080 7.675538 1.573121 0.085308 H 16.219736 8.654187 10.000847 0.081084 H 17.172460 6.581630 9.857284 0.119076 H 13.676137 4.972113 10.949168 0.121833 H 12.775840 7.103308 10.989608 0.083508 H 16.138392 1.275884 11.660914 0.081501 H 15.174821 3.336309 11.844917 0.120503 H 17.308051 4.525250 8.686542 0.117626 H 18.192078 2.434494 8.536914 0.084180 H 10.897510 10.219221 11.565880 0.081086 H 28.022986 10.362783 13.638437 0.119078 H 13.441109 9.270898 15.247955 0.121835 H 14.341406 9.230459 13.116759 0.083509 H 29.057054 8.559151 18.944184 0.081503 H 11.942425 8.375149 16.883758 0.120506 H 27.887395 11.533524 15.694818 0.117628 H 27.003368 11.683152 17.785574 0.084182 H 28.975687 20.110877 18.764225 0.079697 H 28.022969 19.967315 16.691668 0.119014 H 22.480220 0.839129 15.082150 0.121575 H 23.380512 0.879569 17.213346 0.084679 H 20.017974 1.550877 11.385921 0.081938 H 20.981539 1.734879 13.446347 0.119982 H 27.887387 18.796573 14.635287 0.118057 H 27.003366 18.646945 12.544531 0.085310 H 19.936587 18.764220 20.110882 0.079694 H 18.983869 16.691663 19.967319 0.119012 H 13.441120 15.082150 0.839133 0.121572 H 14.341412 17.213345 0.879573 0.084678 H 10.978874 11.385921 1.550879 0.081936 H 11.942439 13.446346 1.734882 0.119979 H 18.848287 14.635282 18.796577 0.118053 H 17.964266 12.544527 18.646949 0.085308 H 19.936610 11.565878 10.219223 0.081084 H 18.983886 13.638435 10.362786 0.119076 H 22.480209 15.247952 9.270902 0.121833 H 23.380506 13.116757 9.230462 0.083508 H 20.017954 18.944181 8.559156 0.081500 H 20.981525 16.883756 8.375153 0.120503 H 18.848295 15.694815 11.533528 0.117625 H 17.964268 17.785571 11.683156 0.084180 H 25.258836 10.000844 8.654190 0.081085 H 8.133360 9.857282 6.581633 0.119078 H 22.715237 10.949167 4.972115 0.121834 H 21.814940 10.989606 7.103311 0.083509 H 7.099292 11.660914 1.275886 0.081503 H 24.213921 11.844916 3.336312 0.120505 H 8.268951 8.686541 4.525252 0.117627 H 9.152978 8.536913 2.434496 0.084182 H 7.180659 0.109188 1.455845 0.079697 H 8.133377 0.252750 3.528402 0.119014 H 13.676126 19.380936 5.137920 0.121574 H 12.775834 19.340496 3.006724 0.084679 H 16.138372 18.669188 8.834149 0.081936 H 15.174807 18.485186 6.773723 0.119981 H 8.268959 1.423492 5.584783 0.118055 H 9.152980 1.573120 7.675539 0.085309 H 20.739272 10.219219 18.764225 0.080786 H 21.691996 10.362782 16.691668 0.119716 H 18.195676 9.270898 15.082150 0.122756 H 17.295379 9.230458 17.213346 0.083547 H 20.657933 8.559153 11.385921 0.081040 H 19.694362 8.375150 13.446347 0.119193 H 21.827584 11.533524 14.635287 0.118176 H 22.711610 11.683153 12.544531 0.083926 H 20.739269 20.110879 11.565880 0.080403 H 21.691987 19.967316 13.638437 0.119098 H 9.156587 0.839129 15.247955 0.121366 H 8.256295 0.879570 13.116759 0.083710 H 11.618832 1.550875 18.944184 0.081584 H 10.655266 1.734878 16.883758 0.120290 H 21.827573 18.796573 15.694818 0.117378 H 22.711594 18.646944 17.785574 0.084682 H 6.377977 8.654190 0.109188 0.080401 H 5.425259 6.581633 0.252751 0.119096 H 17.960659 4.972110 19.380937 0.121365 H 18.860951 7.103306 19.340497 0.083709 H 15.498414 1.275882 18.669191 0.081582 H 16.461980 3.336307 18.485188 0.120289 H 5.289673 4.525251 1.423493 0.117376 H 4.405652 2.434496 1.573121 0.084681 H 6.377974 1.455843 10.000847 0.080783 H 23.503450 3.528400 9.857284 0.119714 H 8.921570 5.137917 10.949168 0.122754 H 9.821867 3.006722 10.989608 0.083545 H 24.537513 8.834146 11.660914 0.081037 H 25.501084 6.773721 11.844917 0.119191 H 23.367862 5.584781 8.686542 0.118174 H 22.483836 7.675536 8.536914 0.083924 C 15.941340 10.167257 2.203785 0.047534 C 15.359221 10.097093 3.447522 -0.210024 C 16.095002 10.380578 4.566501 0.083758 C 17.434596 10.734834 4.401909 -0.219197 C 17.966097 10.760312 3.117530 0.044376 C 15.261591 11.055726 8.169110 0.045609 C 15.840095 11.171991 6.932653 -0.209487 C 15.503843 10.293430 5.926705 0.082154 C 14.581855 9.300220 6.234050 -0.216359 C 14.046739 9.221361 7.488099 0.046381 C 24.980419 20.162845 7.906250 0.048151 C 15.359230 0.012939 6.662513 -0.208206 C 25.134087 19.949524 5.543534 0.080828 C 26.473682 19.595268 5.708126 -0.215896 C 27.005180 19.569791 6.992505 0.043318 C 24.300688 19.274377 1.940925 0.043744 C 24.879189 19.158111 3.177382 -0.209731 C 24.542932 20.036673 4.183330 0.081963 C 14.581870 0.809813 3.875985 -0.213713 C 14.046757 0.888671 2.621936 0.044114 C 20.215027 12.313820 0.057223 0.048151 C 20.797143 13.557557 -0.012941 -0.208200 C 20.061359 14.676536 0.270545 0.080842 C 18.721764 14.511944 0.624800 -0.215891 C 18.190266 13.227565 0.650277 0.043319 C 20.894758 18.279145 0.945693 0.043746 C 20.316257 17.042688 1.061958 -0.209726 C 20.652514 16.036740 0.183396 0.081978 C 30.613576 16.344080 19.410256 -0.213708 C 31.148689 17.598129 19.331398 0.044115 C 29.254106 18.016282 10.052812 0.047542 C 29.836225 16.772546 10.122976 -0.210009 C 29.100444 15.653567 9.839490 0.083792 C 27.760850 15.818158 9.485235 -0.219181 C 27.229349 17.102537 9.459758 0.044384 C 11.855655 12.050957 9.164342 0.045618 C 11.277151 13.287415 9.048077 -0.209473 C 11.613403 14.293363 9.926639 0.082192 C 12.535391 13.986018 10.919849 -0.216344 C 13.070507 12.731969 10.998707 0.046388 C 24.734563 2.203780 20.162847 0.047965 C 16.277607 3.447522 0.012941 -0.208274 C 24.580896 4.566496 19.949525 0.082247 C 23.241302 4.401904 19.595270 -0.216432 C 22.709805 3.117526 19.569793 0.041866 C 25.414297 8.169106 19.274377 0.043860 C 24.835796 6.932648 19.158112 -0.209440 C 25.172051 5.926700 20.036674 0.080659 C 17.054964 6.234050 0.809814 -0.215534 C 17.590077 7.488098 0.888672 0.044677 C 15.695469 7.906247 10.167258 0.046690 C 16.277589 6.662511 10.097094 -0.208223 C 15.541807 5.543532 10.380580 0.082529 C 14.202212 5.708123 10.734835 -0.217857 C 13.670711 6.992502 10.760312 0.044947 C 16.375216 1.940922 11.055728 0.044777 C 15.796712 3.177379 11.171993 -0.210098 C 16.132966 4.183328 10.293431 0.081585 C 17.054956 3.875983 9.300221 -0.215714 C 17.590073 2.621934 9.221363 0.046756 C 11.421777 10.052809 12.313820 0.046686 C 10.839657 10.122972 13.557557 -0.208234 C 11.575439 9.839487 14.676536 0.082501 C 12.915034 9.485231 14.511944 -0.217868 C 13.446535 9.459754 13.227565 0.044941 C 28.820230 9.164338 18.279145 0.044772 C 29.398734 9.048073 17.042688 -0.210108 C 29.062480 9.926635 16.036740 0.081557 C 28.140490 10.919845 16.344085 -0.215726 C 27.605373 10.998703 17.598134 0.046750 C 20.460883 0.057218 18.016285 0.047963 C 19.878766 -0.012945 16.772548 -0.208284 C 20.614550 0.270541 15.653569 0.082226 C 21.954144 0.624796 15.818161 -0.216439 C 22.485641 0.650273 17.102540 0.041862 C 19.781149 0.945690 12.050960 0.043854 C 20.359650 1.061955 13.287417 -0.209448 C 20.023395 0.183393 14.293365 0.080638 C 28.140482 19.410253 13.986020 -0.215542 C 27.605369 19.331395 12.731971 0.044675 C 11.421783 18.016285 0.057223 0.047972 C 10.839666 16.772548 -0.012941 -0.208262 C 11.575450 15.653569 0.270545 0.082269 C 12.915044 15.818161 0.624800 -0.216418 C 13.446541 17.102539 0.650277 0.041872 C 10.742049 12.050959 0.945693 0.043866 C 11.320550 13.287417 1.061958 -0.209428 C 10.984295 14.293365 0.183396 0.080684 C 19.101382 13.986015 19.410256 -0.215523 C 18.566269 12.731967 19.331398 0.044684 C 20.460877 12.313818 10.052812 0.046692 C 19.878757 13.557554 10.122976 -0.208221 C 20.614539 14.676533 9.839490 0.082541 C 21.954134 14.511942 9.485235 -0.217854 C 22.485635 13.227563 9.459758 0.044950 C 19.781130 18.279143 9.164342 0.044782 C 20.359634 17.042686 9.048077 -0.210093 C 20.023380 16.036737 9.926639 0.081598 C 19.101390 16.344082 10.919849 -0.215709 C 18.566273 17.598131 10.998707 0.046759 C 24.734569 10.167256 7.906250 0.046693 C 25.316689 10.097093 6.662513 -0.208227 C 24.580907 10.380578 5.543534 0.082526 C 23.241312 10.734834 5.708126 -0.217858 C 22.709811 10.760311 6.992505 0.044947 C 7.336116 11.055727 1.940925 0.044778 C 6.757612 11.171992 3.177382 -0.210096 C 7.093866 10.293430 4.183330 0.081583 C 8.015856 9.300220 3.875985 -0.215714 C 8.550973 9.221362 2.621936 0.046757 C 15.695463 20.162847 2.203785 0.047971 C 7.238507 0.012940 3.447522 -0.208269 C 15.541796 19.949524 4.566501 0.082253 C 14.202202 19.595269 4.401909 -0.216423 C 13.670705 19.569792 3.117530 0.041870 C 16.375197 19.274375 8.169110 0.043868 C 15.796696 19.158110 6.932653 -0.209437 C 16.132951 20.036672 5.926705 0.080669 C 8.015864 0.809812 6.234050 -0.215530 C 8.550977 0.888670 7.488099 0.044684 C 20.215006 10.052808 18.016285 0.047527 C 20.797125 10.122972 16.772548 -0.210029 C 20.061344 9.839487 15.653569 0.083745 C 18.721750 9.485231 15.818161 -0.219203 C 18.190249 9.459753 17.102540 0.044368 C 20.894755 9.164339 12.050960 0.045600 C 20.316251 9.048074 13.287417 -0.209495 C 20.652503 9.926635 14.293365 0.082141 C 21.574491 10.919845 13.986020 -0.216367 C 22.109607 10.998704 12.731971 0.046374 C 11.175927 0.057220 12.313820 0.048148 C 11.758043 -0.012944 13.557557 -0.208209 C 11.022259 0.270541 14.676536 0.080824 C 9.682664 0.624797 14.511944 -0.215899 C 9.151166 0.650274 13.227565 0.043313 C 11.855658 0.945688 18.279145 0.043738 C 11.277157 1.061954 17.042688 -0.209733 C 11.613414 0.183392 16.036740 0.081956 C 21.574476 19.410252 16.344085 -0.213713 C 22.109589 19.331394 17.598134 0.044110 C 15.941319 7.906245 20.162847 0.048144 C 6.320130 6.662513 0.012941 -0.208203 C 16.094987 5.543529 19.949525 0.080833 C 17.434582 5.708121 19.595270 -0.215896 C 17.966080 6.992500 19.569793 0.043313 C 15.261588 1.940920 19.274377 0.043737 C 15.840089 3.177377 19.158112 -0.209728 C 15.503832 4.183325 20.036674 0.081967 C 5.542770 3.875985 0.809814 -0.213709 C 5.007657 2.621936 0.888672 0.044108 C 6.902240 2.203783 10.167258 0.047531 C 6.320121 3.447519 10.097094 -0.210020 C 7.055902 4.566498 10.380580 0.083766 C 8.395496 4.401907 10.734835 -0.219195 C 8.926997 3.117528 10.760312 0.044374 C 24.300691 8.169108 11.055728 0.045604 C 24.879195 6.932650 11.171993 -0.209487 C 24.542943 5.926702 10.293431 0.082163 C 23.620955 6.234047 9.300221 -0.216359 C 23.085839 7.488096 9.221363 0.046377 N 17.233931 10.466717 2.031713 -0.239315 N 14.357682 10.094463 8.459471 -0.238981 N 26.273011 19.863386 8.078322 -0.239506 N 14.357704 0.015569 1.650564 -0.238697 N 18.922435 12.141748 0.356682 -0.239485 N 21.798669 18.569506 -0.015569 -0.238683 N 27.961515 18.188355 9.753353 -0.239283 N 12.759564 11.760597 10.125604 -0.238937 N 23.441973 2.031708 19.863388 -0.238447 N 17.279132 8.459471 0.015569 -0.237937 N 14.402877 8.078320 10.466717 -0.239850 N 17.279128 1.650562 10.094466 -0.239381 N 12.714369 9.753350 12.141748 -0.239880 N 27.916318 10.125600 18.569506 -0.239407 N 21.753473 0.356678 18.188357 -0.238469 N 18.877241 -0.015572 11.760599 -0.237968 N 12.714373 18.188357 0.356682 -0.238434 N 9.838141 11.760599 -0.015569 -0.237914 N 21.753469 12.141745 9.753353 -0.239842 N 18.877218 18.569503 10.125604 -0.239369 N 23.441977 10.466715 8.078322 -0.239858 N 8.240028 10.094465 1.650564 -0.239380 N 14.402873 19.863387 2.031713 -0.238450 N 8.240032 0.015567 8.459471 -0.237932 N 18.922415 9.753348 18.188357 -0.239330 N 21.798664 10.125602 11.760599 -0.239002 N 9.883335 0.356679 12.141748 -0.239507 N 12.759569 -0.015574 18.569506 -0.238716 N 17.233911 8.078317 19.863388 -0.239498 N 5.318604 1.650564 0.015569 -0.238705 N 8.194831 2.031710 10.466717 -0.239312 N 23.396782 8.459468 10.094466 -0.238976 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 18.078186 10.313853 0.203818 0.348991 111.374493 0.14952172E+04 0.44982331E+05 19.949155 13.358137 1.082253 2.164895 0.994330 50.679980 134.493045 0.454935 0.447526 -1.112326 -0.000024 -0.002128 -0.002030 0.002941 -0.071872 0.072200 -0.043629 0.115118 -0.116013 -0.082083 -0.066956 0.149038 29.676400 20.885111 10.864387 -10.867650 34.067524 2.248076 34.076564 0.394544 2 Cu 27.117260 20.016249 9.906217 0.348944 111.378485 0.14952787E+04 0.44984655E+05 19.949586 13.358398 1.082232 2.164880 0.994330 50.680985 134.496551 0.454931 0.447526 -1.112326 0.000023 0.002031 0.002129 0.002943 0.072200 -0.071871 -0.043629 0.115568 -0.114660 -0.082083 -0.066954 0.149037 29.677061 20.885575 -10.867763 10.864791 34.077020 2.248123 34.068586 0.394511 3 Cu 22.597723 0.203813 20.016252 0.350237 111.197249 0.14924358E+04 0.44876976E+05 19.930455 13.346525 1.080867 2.165017 0.994505 50.632503 134.326964 0.455099 0.447581 -1.112311 -0.000000 -0.003017 0.003016 0.004266 -0.070937 -0.070938 0.043295 0.113682 -0.113681 -0.081189 -0.065720 0.146909 29.647744 20.861530 10.852950 10.853029 34.040772 -2.247072 34.040932 0.393965 4 Cu 13.558623 9.906214 10.313853 0.349082 111.327362 0.14944229E+04 0.44951780E+05 19.942716 13.353444 1.086525 2.166125 0.994319 50.671677 134.454393 0.455081 0.447450 -1.112390 0.000000 0.002117 -0.002117 0.002994 0.072260 0.072261 0.043895 0.115935 -0.115927 -0.082540 -0.067084 0.149623 29.667775 20.880338 -10.863735 -10.863941 34.061286 -2.246433 34.061701 0.394316 5 Cu 13.558623 20.016252 0.203818 0.350332 111.190623 0.14923387E+04 0.44873236E+05 19.929567 13.345986 1.081005 2.165068 0.994505 50.631411 134.321959 0.455115 0.447574 -1.112318 0.000001 0.003018 -0.003017 0.004268 -0.070917 -0.070919 0.043283 0.113649 -0.113642 -0.081166 -0.065702 0.146868 29.646348 20.860568 10.852423 10.852464 34.039197 -2.246993 34.039281 0.394048 6 Cu 22.597723 10.313851 9.906217 0.348875 111.340342 0.14946115E+04 0.44959043E+05 19.944444 13.354480 1.086246 2.166022 0.994319 50.673862 134.464230 0.455051 0.447463 -1.112378 -0.000000 -0.002118 0.002119 0.002996 0.072302 0.072300 0.043916 0.115990 -0.115991 -0.082579 -0.067124 0.149703 29.670500 20.882238 -10.864859 -10.864942 34.064544 -2.246641 34.064718 0.394067 7 Cu 18.078160 9.906212 20.016252 0.348988 111.374401 0.14952174E+04 0.44982349E+05 19.949177 13.358163 1.082228 2.164888 0.994330 50.679880 134.492920 0.454933 0.447528 -1.112324 0.000024 0.002127 0.002029 0.002940 -0.071876 0.072201 -0.043629 0.115119 -0.116022 -0.082084 -0.066959 0.149043 29.676411 20.885116 10.864389 -10.867651 34.067542 2.248060 34.076575 0.394544 8 Cu 9.039086 0.203816 10.313853 0.348902 111.380662 0.14953114E+04 0.44985935E+05 19.949928 13.358617 1.082153 2.164854 0.994330 50.681213 134.498080 0.454924 0.447530 -1.112322 -0.000023 -0.002030 -0.002127 0.002940 0.072213 -0.071886 -0.043636 0.115589 -0.114679 -0.082097 -0.066968 0.149065 29.677578 20.885935 -10.868068 10.864888 34.077820 2.248139 34.068979 0.394445 9 H 15.417074 10.000846 1.455845 0.080785 1.405136 0.10513846E+02 0.10988421E+03 2.031527 1.864839 -1.148546 2.319284 0.995981 3.741374 10.607129 0.472477 1.240373 -0.718583 -0.028710 -0.010535 -0.033289 0.045204 0.011035 0.004850 0.000921 0.032621 0.013629 -0.021975 0.002897 0.019079 2.128714 2.024224 0.110791 0.471896 1.665454 0.297288 2.696464 0.001731 10 H 14.464350 9.857283 3.528402 0.119716 1.186728 0.87999521E+01 0.87504493E+02 1.782376 1.684221 -1.017664 2.396359 0.997913 3.374969 9.172780 0.509574 1.208785 -0.727078 -0.032394 -0.009164 0.003350 0.033832 0.008228 0.003909 0.002939 0.027687 0.020724 -0.019683 0.004503 0.015179 1.818128 2.314916 0.195684 -0.141183 1.420216 -0.051566 1.719252 0.000653 11 H 17.960670 10.949167 5.137920 0.122756 1.173881 0.86139475E+01 0.85514055E+02 1.795237 1.686250 -1.010204 2.401865 0.997957 3.390419 9.318995 0.498423 1.237864 -0.720104 0.019690 0.008112 0.027680 0.034924 0.010052 0.002604 0.003210 0.031558 0.019514 -0.022156 0.005541 0.016615 1.840015 1.843411 0.129152 0.310824 1.410989 0.175983 2.265645 0.000985 12 H 18.860967 10.989607 3.006724 0.083547 1.376559 0.10225822E+02 0.10602692E+03 1.999621 1.836813 -1.073710 2.353604 0.996835 3.665415 10.316323 0.477447 1.237266 -0.719762 0.044619 0.015101 -0.000815 0.047112 0.012222 0.006800 0.004980 0.035314 0.010229 -0.023472 0.000435 0.023037 2.094874 2.794000 0.381743 -0.280985 1.642368 -0.109676 1.848253 0.001205 13 H 15.498413 11.660912 8.834149 0.081039 1.353805 0.10139570E+02 0.10468946E+03 1.960854 1.816849 -1.022886 2.375285 0.997259 3.633294 10.134371 0.485929 1.220814 -0.723698 0.013345 0.033040 0.028749 0.045785 0.018908 -0.001430 0.007330 -0.009862 0.009895 -0.022443 0.002976 0.019467 2.029836 1.687779 0.151734 0.055858 2.059385 0.576878 2.342344 0.001398 14 H 16.461984 11.844915 6.773723 0.119193 1.261068 0.94928293E+01 0.96370701E+02 1.877036 1.766844 -0.993631 2.409434 0.998078 3.421495 9.450688 0.489243 1.233195 -0.722171 0.021661 0.026189 -0.007431 0.034789 0.015112 -0.004904 0.006734 -0.010988 0.013821 -0.020844 0.006175 0.014669 1.912307 1.992368 0.491395 -0.244428 1.971820 -0.085337 1.772733 0.000870 15 H 14.328762 8.686541 5.584783 0.118175 1.261795 0.95342896E+01 0.96730129E+02 1.865571 1.761926 -1.007308 2.401514 0.997990 3.403435 9.345018 0.494441 1.221008 -0.725216 -0.008502 -0.024640 -0.023539 0.035121 0.016991 -0.004886 0.006067 -0.009852 0.011709 -0.021863 0.005777 0.016086 1.895033 1.550445 0.193082 0.059277 1.864446 0.380620 2.270209 0.000908 16 H 13.444736 8.536912 7.675539 0.083925 1.505821 0.11556048E+02 0.12303052E+03 2.106134 1.943392 -1.023873 2.378491 0.997281 3.642128 10.248159 0.469418 1.225583 -0.724455 -0.026402 -0.036215 0.005225 0.045121 0.017616 -0.001856 0.009669 -0.011934 0.004415 -0.021658 0.001201 0.020457 2.185162 2.185584 0.607075 -0.304448 2.378287 -0.332718 1.991616 0.001302 17 H 15.417077 0.109186 8.654190 0.080403 1.405590 0.10518361E+02 0.10993573E+03 2.031293 1.864752 -1.146202 2.319827 0.995989 3.742348 10.607744 0.472705 1.239725 -0.718726 -0.028803 0.010711 0.033319 0.045326 -0.011006 -0.004881 0.000706 0.032867 0.014643 -0.022240 0.003219 0.019021 2.128398 2.024022 -0.110687 -0.471569 1.665382 0.297129 2.695790 0.001732 18 H 14.464359 0.252749 6.581633 0.119098 1.187706 0.88078226E+01 0.87597882E+02 1.783048 1.684727 -1.020730 2.394893 0.997845 3.376075 9.175056 0.509635 1.208430 -0.727168 -0.032422 0.009785 -0.003594 0.034056 -0.007827 -0.003969 0.002861 0.027810 0.020126 -0.019432 0.004324 0.015109 1.818843 2.316324 -0.195919 0.141394 1.420541 -0.051662 1.719665 0.000651 19 H 26.999759 19.380936 4.972115 0.121367 1.176423 0.86339937E+01 0.85735449E+02 1.795108 1.686085 -1.001066 2.404968 0.998112 3.394333 9.321224 0.499550 1.234748 -0.720789 0.020016 -0.008210 -0.028065 0.035436 -0.010043 -0.002640 0.003104 0.031624 0.019610 -0.022177 0.005552 0.016625 1.839868 1.843203 -0.129181 -0.311014 1.410829 0.176054 2.265573 0.000988 20 H 27.900051 19.340495 7.103311 0.083710 1.376769 0.10229878E+02 0.10610719E+03 2.002389 1.839162 -1.082168 2.350536 0.996729 3.665664 10.327686 0.476246 1.239940 -0.719186 0.044465 -0.015078 0.000678 0.046957 -0.012217 -0.006875 0.005080 0.035114 0.009543 -0.023291 0.000188 0.023104 2.097905 2.798481 -0.382587 0.281581 1.644437 -0.109894 1.850798 0.001201 21 H 24.537514 18.669190 1.275886 0.081584 1.351150 0.10116037E+02 0.10438965E+03 1.958609 1.814996 -1.024941 2.374819 0.997308 3.629983 10.123591 0.486056 1.221160 -0.723620 0.013342 -0.032542 -0.028956 0.045558 -0.018821 0.001348 0.007380 -0.010019 0.009448 -0.022299 0.002777 0.019522 2.027429 1.686139 -0.151398 -0.055675 2.056880 0.575617 2.339268 0.001393 22 H 25.501080 18.485187 3.336312 0.120290 1.258976 0.94742498E+01 0.96149791E+02 1.876493 1.766321 -0.996806 2.408704 0.998001 3.416873 9.441085 0.488739 1.234883 -0.721813 0.021129 -0.025954 0.007274 0.034249 -0.015136 0.005067 0.006837 -0.010518 0.013765 -0.020906 0.006311 0.014595 1.911759 1.991806 -0.491275 0.244315 1.971319 -0.085318 1.772151 0.000868 23 H 14.328773 1.423492 4.525252 0.117378 1.270105 0.96107087E+01 0.97703530E+02 1.874015 1.769160 -1.013195 2.398227 0.997937 3.413416 9.382973 0.493334 1.221266 -0.725153 -0.008493 0.024521 0.023790 0.035205 -0.017201 0.004911 0.006172 -0.010172 0.011135 -0.022060 0.005618 0.016442 1.903846 1.556448 -0.194600 -0.059908 1.873062 0.384008 2.282028 0.000914 24 H 13.444752 1.573121 2.434496 0.084681 1.502334 0.11528220E+02 0.12269658E+03 2.106092 1.943605 -1.033245 2.375459 0.997142 3.636943 10.241888 0.468329 1.228811 -0.723765 -0.026377 0.036111 -0.005065 0.045004 -0.017614 0.001796 0.009795 -0.011954 0.004782 -0.021720 0.001205 0.020515 2.185023 2.185293 -0.606487 0.304300 2.377859 -0.332512 1.991916 0.001297 25 H 29.778369 11.565875 20.110882 0.080401 1.405609 0.10518539E+02 0.10993808E+03 2.031312 1.864768 -1.146211 2.319820 0.995989 3.742380 10.607865 0.472703 1.239725 -0.718726 0.028803 -0.033318 -0.010711 0.045326 -0.004881 -0.011007 0.000707 0.009112 -0.056622 -0.022240 0.003219 0.019021 2.128419 2.024041 -0.471575 -0.110689 2.695820 0.297134 1.665396 0.001732 26 H 30.731087 13.638432 19.967319 0.119097 1.187713 0.88078788E+01 0.87598557E+02 1.783051 1.684730 -1.020736 2.394889 0.997845 3.376087 9.175086 0.509636 1.208427 -0.727169 0.032421 0.003594 -0.009785 0.034056 -0.003968 -0.007826 0.002861 0.003842 -0.051777 -0.019432 0.004323 0.015109 1.818846 2.316328 0.141395 -0.195920 1.719668 -0.051662 1.420543 0.000652 27 H 18.195687 15.247955 0.839133 0.121365 1.176432 0.86340721E+01 0.85736371E+02 1.795111 1.686088 -1.001075 2.404962 0.998112 3.394348 9.321255 0.499552 1.234741 -0.720790 -0.020016 0.028064 0.008210 0.035435 -0.002640 -0.010042 0.003104 0.006007 -0.057241 -0.022177 0.005552 0.016625 1.839872 1.843207 -0.311015 -0.129182 2.265577 0.176055 1.410832 0.000989 28 H 17.295395 13.116759 0.879573 0.083709 1.376768 0.10229873E+02 0.10610709E+03 2.002386 1.839159 -1.082163 2.350538 0.996729 3.665665 10.327677 0.476247 1.239938 -0.719187 -0.044465 -0.000678 0.015078 0.046957 -0.006875 -0.012217 0.005079 0.012786 -0.057442 -0.023291 0.000188 0.023104 2.097902 2.798477 0.281580 -0.382586 1.850795 -0.109894 1.644435 0.001202 29 H 20.657932 18.944183 1.550879 0.081582 1.351163 0.10116149E+02 0.10439109E+03 1.958619 1.815005 -1.024949 2.374813 0.997308 3.630005 10.123663 0.486056 1.221158 -0.723621 -0.013342 0.028956 0.032542 0.045557 0.001348 -0.018821 0.007380 -0.009733 0.010304 -0.022299 0.002777 0.019522 2.027440 1.686147 -0.055675 -0.151400 2.339282 0.575622 2.056891 0.001394 30 H 19.694366 16.883758 1.734882 0.120289 1.258988 0.94743669E+01 0.96151269E+02 1.876504 1.766331 -0.996819 2.408696 0.998001 3.416893 9.441152 0.488738 1.234881 -0.721813 -0.021129 -0.007274 0.025954 0.034248 0.005067 -0.015136 0.006837 -0.012142 0.008894 -0.020906 0.006311 0.014595 1.911770 1.991818 0.244317 -0.491280 1.772162 -0.085319 1.971331 0.000869 31 H 30.866673 15.694814 18.796577 0.117376 1.270119 0.96108456E+01 0.97705280E+02 1.874029 1.769173 -1.013206 2.398220 0.997937 3.413440 9.383059 0.493332 1.221266 -0.725153 0.008493 -0.023790 -0.024521 0.035204 0.004911 -0.017200 0.006172 -0.010654 0.009691 -0.022060 0.005618 0.016442 1.903860 1.556458 -0.059908 -0.194603 2.282046 0.384012 1.873076 0.000914 32 H 31.750694 17.785569 18.646949 0.084680 1.502343 0.11528305E+02 0.12269772E+03 2.106101 1.943613 -1.033247 2.375457 0.997142 3.636958 10.241944 0.468328 1.228811 -0.723765 0.026377 0.005064 -0.036111 0.045004 0.001796 -0.017614 0.009795 -0.008369 0.015540 -0.021720 0.001205 0.020515 2.185032 2.185303 0.304303 -0.606491 1.991926 -0.332514 2.377868 0.001297 33 H 29.778372 18.764222 10.219223 0.080782 1.405154 0.10514010E+02 0.10988635E+03 2.031544 1.864853 -1.148543 2.319282 0.995981 3.741401 10.607226 0.472475 1.240372 -0.718583 0.028710 0.033288 0.010535 0.045203 0.004850 0.011035 0.000921 0.009495 -0.055745 -0.021975 0.002897 0.019078 2.128732 2.024240 0.471902 0.110792 2.696490 0.297292 1.665465 0.001730 34 H 12.652896 16.691665 10.362786 0.119713 1.186743 0.88000837E+01 0.87506093E+02 1.782387 1.684230 -1.017676 2.396351 0.997913 3.374990 9.172840 0.509574 1.208781 -0.727079 0.032393 -0.003350 0.009164 0.033831 0.003909 0.008227 0.002939 0.003481 -0.051891 -0.019682 0.004503 0.015178 1.818139 2.314934 -0.141185 0.195687 1.719262 -0.051567 1.420223 0.000653 35 H 27.234776 15.082148 9.270902 0.122754 1.173889 0.86140069E+01 0.85514702E+02 1.795236 1.686248 -1.010213 2.401859 0.997957 3.390427 9.318988 0.498427 1.237853 -0.720106 -0.019690 -0.027680 -0.008112 0.034924 0.002604 0.010051 0.003210 0.006021 -0.057093 -0.022156 0.005541 0.016614 1.840014 1.843410 0.310825 0.129152 2.265643 0.175984 1.410988 0.000985 36 H 26.334479 17.213343 9.230462 0.083544 1.376558 0.10225810E+02 0.10602666E+03 1.999612 1.836806 -1.073701 2.353606 0.996835 3.665411 10.316273 0.477451 1.237257 -0.719764 -0.044619 0.000814 -0.015101 0.047112 0.006800 0.012222 0.004980 0.012542 -0.058084 -0.023471 0.000435 0.023036 2.094864 2.793985 -0.280982 0.381741 1.848245 -0.109675 1.642361 0.001204 37 H 11.618833 11.385919 8.559156 0.081036 1.353814 0.10139654E+02 0.10469049E+03 1.960859 1.816853 -1.022885 2.375282 0.997259 3.633309 10.134405 0.485931 1.220809 -0.723699 -0.013345 -0.028748 -0.033039 0.045784 -0.001431 0.018907 0.007330 -0.009878 0.009844 -0.022442 0.002976 0.019466 2.029841 1.687783 0.055859 0.151735 2.342350 0.576881 2.059390 0.001397 38 H 10.655262 13.446344 8.375153 0.119191 1.261079 0.94929293E+01 0.96371893E+02 1.877039 1.766847 -0.993641 2.409426 0.998078 3.421512 9.450719 0.489246 1.233187 -0.722173 -0.021661 0.007430 -0.026189 0.034789 -0.004904 0.015112 0.006734 -0.012404 0.009570 -0.020843 0.006175 0.014668 1.912310 1.992372 -0.244428 0.491396 1.772735 -0.085336 1.971824 0.000870 39 H 12.788484 14.635284 11.533528 0.118173 1.261800 0.95343229E+01 0.96730471E+02 1.865568 1.761923 -1.007314 2.401509 0.997990 3.403445 9.345021 0.494444 1.220999 -0.725218 0.008502 0.023538 0.024640 0.035121 -0.004886 0.016991 0.006067 -0.010780 0.008923 -0.021863 0.005777 0.016086 1.895029 1.550442 0.059277 0.193082 2.270203 0.380620 1.864443 0.000908 40 H 13.672510 12.544529 11.683156 0.083923 1.505827 0.11556110E+02 0.12303130E+03 2.106135 1.943393 -1.023875 2.378489 0.997281 3.642139 10.248180 0.469420 1.225578 -0.724456 0.026401 -0.005224 0.036214 0.045120 -0.001856 0.017616 0.009669 -0.008175 0.015694 -0.021657 0.001201 0.020457 2.185164 2.185586 -0.304448 0.607076 1.991618 -0.332718 2.378289 0.001301 41 H 16.219759 1.455845 0.109188 0.079695 1.403922 0.10500379E+02 0.10965122E+03 2.025428 1.859873 -1.130340 2.325873 0.996151 3.740217 10.581386 0.474793 1.235359 -0.719686 0.028972 -0.033303 0.010679 0.045415 -0.005140 0.010951 -0.000941 0.008819 -0.056237 -0.022102 0.003061 0.019041 2.121942 2.018008 -0.469412 0.110152 2.686692 -0.295725 1.661125 0.001733 42 H 17.172477 3.528402 0.252751 0.119013 1.191204 0.88404878E+01 0.88014673E+02 1.787506 1.688571 -1.027215 2.392041 0.997816 3.380762 9.196183 0.508667 1.209466 -0.726926 0.032338 0.003383 0.009685 0.033926 -0.003752 0.007910 -0.002906 0.003620 -0.052615 -0.019744 0.004703 0.015040 1.823528 2.323325 0.141888 0.196825 1.723718 0.051779 1.423540 0.000655 43 H 22.715226 5.137915 19.380937 0.121573 1.179267 0.86621733E+01 0.86121076E+02 1.801554 1.691620 -1.015947 2.399336 0.997934 3.398121 9.350020 0.497294 1.238825 -0.719896 -0.019999 0.027991 -0.008389 0.035410 -0.002631 0.009869 -0.003163 0.006051 -0.057304 -0.022114 0.005548 0.016567 1.846715 1.850016 -0.312994 0.129961 2.275098 -0.177133 1.415032 0.000989 44 H 21.814934 3.006720 19.340497 0.084678 1.373494 0.10201819E+02 0.10574433E+03 1.999217 1.836664 -1.081399 2.351197 0.996811 3.661192 10.311846 0.476555 1.239976 -0.719175 -0.044487 -0.000611 -0.014924 0.046928 -0.006869 0.012232 -0.005037 0.012215 -0.057377 -0.023291 0.000377 0.022914 2.094349 2.792624 0.280869 0.381403 1.848201 0.109638 1.642221 0.001200 45 H 25.177472 8.834144 18.669191 0.081936 1.353447 0.10139192E+02 0.10471591E+03 1.963247 1.818963 -1.031215 2.372363 0.997175 3.632442 10.143377 0.484642 1.223701 -0.723054 -0.013357 0.028704 -0.032502 0.045373 0.001357 0.018798 -0.007355 -0.009863 0.010277 -0.022309 0.002838 0.019470 2.032364 1.689686 -0.055820 0.151921 2.345522 -0.577865 2.061884 0.001396 46 H 24.213907 6.773719 18.485188 0.119980 1.264095 0.95222341E+01 0.96763456E+02 1.881709 1.770881 -1.002381 2.405480 0.997969 3.424352 9.469410 0.488048 1.235012 -0.721760 -0.021217 -0.007384 -0.025736 0.034162 0.005003 0.015424 -0.006815 -0.012341 0.010336 -0.021177 0.006115 0.015062 1.917175 1.997619 0.245534 0.493558 1.776927 0.085774 1.976978 0.000874 47 H 17.308059 5.584783 1.423493 0.118055 1.263601 0.95509500E+01 0.96950680E+02 1.868333 1.764243 -1.016075 2.397936 0.997938 3.404819 9.354209 0.493742 1.222085 -0.724987 0.008268 -0.023520 0.024609 0.035031 0.004923 0.017157 -0.006122 -0.010462 0.008815 -0.021968 0.005694 0.016273 1.897949 1.552401 -0.059514 0.193635 2.274077 -0.381802 1.867370 0.000910 48 H 18.192080 7.675538 1.573121 0.085308 1.497119 0.11477419E+02 0.12199450E+03 2.098788 1.937374 -1.022700 2.379471 0.997274 3.632173 10.214419 0.469890 1.226349 -0.724285 0.026031 0.005035 0.036083 0.044777 0.002015 0.017595 -0.009814 -0.008406 0.015633 -0.021819 0.001373 0.020446 2.177194 2.177576 0.302575 0.603241 1.984956 0.330632 2.369052 0.001298 49 H 16.219736 8.654187 10.000847 0.081084 1.402761 0.10493772E+02 0.10961606E+03 2.028641 1.862617 -1.146281 2.320151 0.996053 3.738958 10.595577 0.472951 1.239787 -0.718707 0.028569 0.033195 -0.010541 0.045047 0.005047 -0.011055 -0.000792 0.009140 -0.056101 -0.022114 0.003013 0.019101 2.125458 2.021345 0.470401 -0.110434 2.691520 -0.296420 1.663508 0.001727 50 H 17.172460 6.581630 9.857284 0.119076 1.188985 0.88191169E+01 0.87738758E+02 1.784316 1.685779 -1.019899 2.395045 0.997887 3.377859 9.181550 0.509486 1.208391 -0.727171 0.032459 -0.003404 -0.009417 0.033969 0.003831 -0.008098 -0.002827 0.003367 -0.052338 -0.019744 0.004678 0.015066 1.820212 2.318413 -0.141622 -0.196213 1.720864 0.051750 1.421359 0.000654 51 H 13.676137 4.972113 10.949168 0.121833 1.177308 0.86450419E+01 0.85902419E+02 1.798962 1.689493 -1.016803 2.398744 0.997879 3.395604 9.338406 0.497841 1.238161 -0.720041 -0.019932 -0.027958 0.008270 0.035317 0.002686 -0.009995 -0.003134 0.006315 -0.057303 -0.022163 0.005412 0.016751 1.843923 1.847280 0.311924 -0.129605 2.271075 -0.176590 1.413413 0.000987 52 H 12.775840 7.103308 10.989608 0.083508 1.377952 0.10239809E+02 0.10623425E+03 2.003337 1.839905 -1.079151 2.351509 0.996774 3.667203 10.332650 0.476215 1.239739 -0.719227 -0.044698 0.000793 0.014993 0.047152 0.006965 -0.012176 -0.005090 0.012421 -0.057289 -0.023234 0.000221 0.023013 2.098949 2.800245 -0.281964 -0.382964 1.851546 0.110043 1.645057 0.001203 53 H 16.138392 1.275884 11.660914 0.081501 1.352753 0.10130499E+02 0.10457659E+03 1.960175 1.816309 -1.020446 2.376381 0.997313 3.631697 10.130314 0.485872 1.221181 -0.723615 -0.013304 -0.028853 0.032481 0.045437 -0.001277 -0.018824 -0.007323 -0.009915 0.010723 -0.022302 0.002742 0.019561 2.029094 1.687280 0.055789 -0.151587 2.341404 -0.576462 2.058597 0.001397 54 H 15.174821 3.336309 11.844917 0.120503 1.261450 0.94978609E+01 0.96456879E+02 1.879503 1.768939 -1.000947 2.406623 0.997988 3.420088 9.455667 0.488166 1.235467 -0.721671 -0.021157 0.007237 0.025731 0.034089 -0.005094 -0.015107 -0.006769 -0.012228 0.010173 -0.020899 0.006159 0.014740 1.914899 1.995171 -0.245003 -0.492598 1.774913 0.085564 1.974612 0.000871 55 H 17.308051 4.525250 8.686542 0.117626 1.270380 0.96163808E+01 0.97804758E+02 1.877226 1.772050 -1.024603 2.394238 0.997892 3.412351 9.391273 0.491797 1.224536 -0.724453 0.008405 0.023695 -0.024472 0.035085 -0.004889 -0.017014 -0.006140 -0.010437 0.009936 -0.021819 0.005480 0.016339 1.907161 1.558913 0.059973 -0.195136 2.286290 -0.384877 1.876280 0.000914 56 H 18.192078 2.434494 8.536914 0.084180 1.504221 0.11543348E+02 0.12287864E+03 2.106241 1.943624 -1.028785 2.376847 0.997248 3.639228 10.243961 0.468854 1.227225 -0.724112 0.026421 -0.005287 -0.036384 0.045275 -0.001607 -0.017461 -0.009852 -0.008266 0.015247 -0.021500 0.001040 0.020460 2.185209 2.185571 -0.304509 -0.606871 1.991882 0.332717 2.378173 0.001299 57 H 10.897510 10.219221 11.565880 0.081086 1.402743 0.10493607E+02 0.10961391E+03 2.028624 1.862603 -1.146281 2.320154 0.996053 3.738928 10.595468 0.472953 1.239787 -0.718707 -0.028570 0.010541 -0.033196 0.045048 -0.011055 0.005047 -0.000792 0.032622 0.014340 -0.022114 0.003012 0.019102 2.125440 2.021329 -0.110433 0.470395 1.663497 -0.296417 2.691493 0.001729 58 H 28.022986 10.362783 13.638437 0.119078 1.188974 0.88190221E+01 0.87737618E+02 1.784310 1.685773 -1.019889 2.395053 0.997887 3.377842 9.181507 0.509485 1.208396 -0.727170 -0.032460 0.009417 0.003404 0.033969 -0.008098 0.003831 -0.002827 0.027853 0.021120 -0.019745 0.004678 0.015067 1.820205 2.318403 -0.196212 -0.141620 1.421355 0.051749 1.720858 0.000654 59 H 13.441109 9.270898 15.247955 0.121835 1.177299 0.86449624E+01 0.85901473E+02 1.798957 1.689489 -1.016795 2.398749 0.997879 3.395590 9.338374 0.497840 1.238166 -0.720040 0.019932 -0.008270 0.027958 0.035317 -0.009996 0.002686 -0.003134 0.031809 0.019179 -0.022163 0.005412 0.016751 1.843918 1.847274 -0.129604 0.311922 1.413410 -0.176590 2.271069 0.000988 60 H 14.341406 9.230459 13.116759 0.083509 1.377947 0.10239759E+02 0.10623365E+03 2.003335 1.839904 -1.079154 2.351509 0.996774 3.667195 10.332636 0.476214 1.239743 -0.719226 0.044698 -0.014993 -0.000793 0.047152 -0.012176 0.006965 -0.005090 0.034856 0.010014 -0.023234 0.000221 0.023014 2.098948 2.800243 -0.382963 -0.281964 1.645056 0.110043 1.851544 0.001204 61 H 29.057054 8.559151 18.944184 0.081503 1.352750 0.10130473E+02 0.10457628E+03 1.960174 1.816309 -1.020452 2.376380 0.997313 3.631690 10.130299 0.485872 1.221183 -0.723614 0.013304 -0.032481 0.028854 0.045437 -0.018824 -0.001277 -0.007323 -0.010320 0.009511 -0.022303 0.002741 0.019561 2.029093 1.687280 -0.151586 0.055789 2.058597 -0.576461 2.341402 0.001396 62 H 11.942425 8.375149 16.883758 0.120506 1.261435 0.94977299E+01 0.96455248E+02 1.879492 1.768930 -1.000936 2.406630 0.997988 3.420066 9.455602 0.488166 1.235471 -0.721671 0.021157 -0.025732 -0.007237 0.034090 -0.015107 -0.005095 -0.006769 -0.011201 0.013255 -0.020900 0.006159 0.014740 1.914888 1.995159 -0.492594 -0.245001 1.974601 0.085563 1.774904 0.000872 63 H 27.887395 11.533524 15.694818 0.117628 1.270367 0.96162580E+01 0.97803246E+02 1.877218 1.772043 -1.024589 2.394246 0.997892 3.412329 9.391215 0.491796 1.224542 -0.724451 -0.008405 0.024472 -0.023696 0.035086 -0.017014 -0.004889 -0.006140 -0.010187 0.010687 -0.021819 0.005480 0.016339 1.907153 1.558907 -0.195135 0.059972 1.876273 -0.384874 2.286279 0.000914 64 H 27.003368 11.683152 17.785574 0.084182 1.504206 0.11543203E+02 0.12287673E+03 2.106229 1.943614 -1.028784 2.376850 0.997248 3.639207 10.243893 0.468854 1.227227 -0.724111 -0.026422 0.036384 0.005288 0.045276 -0.017461 -0.001607 -0.009852 -0.011757 0.004774 -0.021500 0.001040 0.020460 2.185195 2.185558 -0.606865 -0.304506 2.378159 0.332713 1.991870 0.001298 65 H 28.975687 20.110877 18.764225 0.079697 1.403904 0.10500215E+02 0.10964906E+03 2.025410 1.859859 -1.130336 2.325877 0.996151 3.740189 10.581281 0.474795 1.235358 -0.719686 -0.028973 -0.010679 0.033304 0.045416 0.010950 -0.005140 -0.000941 0.032529 0.014889 -0.022102 0.003061 0.019041 2.121923 2.017990 0.110151 -0.469407 1.661113 -0.295721 2.686665 0.001732 66 H 28.022969 19.967315 16.691668 0.119014 1.191196 0.88404157E+01 0.88013808E+02 1.787502 1.688567 -1.027207 2.392046 0.997816 3.380750 9.196154 0.508666 1.209470 -0.726925 -0.032339 -0.009685 -0.003382 0.033927 0.007911 -0.003753 -0.002905 0.028118 0.020878 -0.019744 0.004703 0.015041 1.823523 2.323318 0.196824 0.141887 1.423537 0.051778 1.723714 0.000655 67 H 22.480220 0.839129 15.082150 0.121575 1.179258 0.86620902E+01 0.86120079E+02 1.801548 1.691615 -1.015938 2.399343 0.997934 3.398105 9.349980 0.497293 1.238830 -0.719895 0.019999 0.008389 -0.027992 0.035410 0.009869 -0.002631 -0.003163 0.031678 0.019575 -0.022114 0.005547 0.016567 1.846710 1.850010 0.129960 -0.312993 1.415028 -0.177132 2.275090 0.000988 68 H 23.380512 0.879569 17.213346 0.084679 1.373493 0.10201815E+02 0.10574432E+03 1.999220 1.836667 -1.081403 2.351196 0.996811 3.661191 10.311857 0.476554 1.239979 -0.719175 0.044487 0.014924 0.000612 0.046928 0.012232 -0.006869 -0.005038 0.034796 0.010366 -0.023291 0.000377 0.022914 2.094352 2.792628 0.381404 0.280869 1.642223 0.109638 1.848203 0.001199 69 H 20.017974 1.550877 11.385921 0.081938 1.353435 0.10139083E+02 0.10471452E+03 1.963238 1.818954 -1.031208 2.372368 0.997175 3.632422 10.143313 0.484643 1.223704 -0.723054 0.013357 0.032503 -0.028704 0.045374 0.018798 0.001357 -0.007355 -0.010071 0.009656 -0.022309 0.002838 0.019471 2.032353 1.689678 0.151919 -0.055819 2.061874 -0.577861 2.345509 0.001394 70 H 20.981539 1.734879 13.446347 0.119982 1.264082 0.95221098E+01 0.96761884E+02 1.881697 1.770871 -1.002373 2.405485 0.997969 3.424331 9.469339 0.488049 1.235014 -0.721760 0.021217 0.025736 0.007384 0.034162 0.015425 0.005003 -0.006815 -0.011339 0.013343 -0.021178 0.006115 0.015062 1.917163 1.997606 0.493553 0.245533 1.976965 0.085774 1.776916 0.000875 71 H 27.887387 18.796573 14.635287 0.118057 1.263599 0.95509374E+01 0.96950587E+02 1.868338 1.764247 -1.016068 2.397942 0.997938 3.404811 9.354210 0.493739 1.222093 -0.724985 -0.008268 -0.024609 0.023520 0.035031 0.017158 0.004923 -0.006122 -0.009639 0.011286 -0.021968 0.005694 0.016274 1.897954 1.552405 0.193635 -0.059515 1.867376 -0.381804 2.274083 0.000910 72 H 27.003366 18.646945 12.544531 0.085310 1.497105 0.11477289E+02 0.12199279E+03 2.098777 1.937365 -1.022693 2.379476 0.997274 3.632151 10.214346 0.469890 1.226351 -0.724285 -0.026032 -0.036083 -0.005036 0.044777 0.017595 0.002016 -0.009815 -0.012020 0.004791 -0.021820 0.001373 0.020446 2.177182 2.177562 0.603236 0.302571 2.369039 0.330629 1.984944 0.001297 73 H 19.936587 18.764220 20.110882 0.079694 1.403925 0.10500405E+02 0.10965156E+03 2.025431 1.859876 -1.130338 2.325874 0.996151 3.740220 10.581400 0.474793 1.235359 -0.719685 -0.028973 0.033302 -0.010679 0.045415 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3.661178 10.311768 0.476559 1.239969 -0.719177 0.044487 0.000610 0.014925 0.046928 -0.006869 0.012232 -0.005037 0.012217 -0.057374 -0.023290 0.000376 0.022914 2.094337 2.792607 0.280865 0.381400 1.848191 0.109636 1.642213 0.001200 77 H 10.978874 11.385921 1.550879 0.081936 1.353442 0.10139133E+02 0.10471506E+03 1.963235 1.818951 -1.031213 2.372364 0.997175 3.632426 10.143289 0.484647 1.223693 -0.723056 0.013358 -0.028703 0.032503 0.045373 0.001357 0.018797 -0.007355 -0.009862 0.010278 -0.022308 0.002838 0.019470 2.032351 1.689675 -0.055820 0.151920 2.345505 -0.577860 2.061871 0.001395 78 H 11.942439 13.446346 1.734882 0.119979 1.264093 0.95222033E+01 0.96762938E+02 1.881696 1.770869 -1.002387 2.405476 0.997969 3.424346 9.469343 0.488054 1.235000 -0.721763 0.021216 0.007383 0.025736 0.034161 0.005003 0.015424 -0.006815 -0.012340 0.010336 -0.021177 0.006115 0.015061 1.917161 1.997604 0.245531 0.493554 1.776914 0.085774 1.976965 0.000875 79 H 18.848287 14.635282 18.796577 0.118053 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2.203785 0.047534 29.637659 0.35432038E+03 0.79761566E+04 8.486548 6.352124 0.114308 2.026826 0.999821 27.679187 79.855457 0.637141 0.427044 -1.049377 0.056981 0.006100 0.013525 0.058881 0.009486 0.037515 0.015939 0.002040 -0.034574 -0.042025 -0.001955 0.043979 10.262839 10.605985 1.153933 -2.707152 5.120316 0.793088 15.062216 0.025685 138 C 15.359221 10.097093 3.447522 -0.210024 36.892202 0.45254057E+03 0.10783195E+05 9.720437 7.128223 0.080901 1.983265 0.999723 30.713380 89.889140 0.610492 0.421053 -1.057642 0.017355 0.001635 0.010670 0.020438 0.019862 -0.004971 -0.005387 0.064771 -0.067135 -0.029147 -0.020576 0.049723 12.004075 10.587008 0.979195 -2.909506 5.314218 0.597713 20.111001 0.024769 139 C 16.095002 10.380578 4.566501 0.083758 39.564151 0.40791063E+03 0.94138569E+04 10.295927 6.800288 -0.104341 1.977746 0.999402 26.563910 75.021977 0.624285 0.425129 -1.061468 0.012448 0.000199 -0.023446 0.026546 0.023184 -0.010364 0.010614 -0.007278 0.028528 -0.033323 0.014252 0.019071 14.359956 12.453282 1.544963 -6.218911 5.654096 -0.272533 24.972489 0.071355 140 C 17.434596 10.734834 4.401909 -0.219197 37.775858 0.47575116E+03 0.11474043E+05 9.877077 7.314179 0.084095 1.979466 0.999710 31.155066 91.607459 0.602264 0.421680 -1.057696 -0.020156 -0.002377 -0.003159 0.020540 0.018330 0.030837 0.018177 0.042832 0.082243 -0.042732 -0.014273 0.057005 12.097649 12.735744 1.706022 -4.511986 5.485696 -0.116239 18.071506 0.031826 141 C 17.966097 10.760312 3.117530 0.044376 30.361206 0.36370910E+03 0.82400305E+04 8.634290 6.448992 0.087768 2.016363 0.999808 27.882889 80.662897 0.630479 0.428806 -1.048448 -0.047999 -0.008531 -0.033208 0.058987 0.022038 0.013821 -0.000727 0.043538 -0.109802 -0.039682 -0.011381 0.051063 10.423102 10.465076 1.783493 -2.528675 5.248834 0.175103 15.555395 0.019822 142 C 15.261591 11.055726 8.169110 0.045609 29.344144 0.35761430E+03 0.80624733E+04 8.421947 6.383246 0.135843 2.034177 0.999849 27.644210 79.605676 0.635848 0.427267 -1.050083 -0.048099 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9.707215 7.193143 0.065479 1.975924 0.999654 31.027571 91.325320 0.605675 0.422390 -1.055737 0.014595 0.016072 0.001078 0.021737 0.021998 0.010333 0.034888 -0.048375 0.049229 -0.041131 -0.015849 0.056980 11.853644 9.212118 2.828728 -5.319880 8.216174 -0.940049 18.132639 0.028886 146 C 14.046739 9.221361 7.488099 0.046381 28.749979 0.34815148E+03 0.78066836E+04 8.307114 6.287943 0.120769 2.030352 0.999793 27.622941 79.661826 0.641398 0.425873 -1.049595 0.033093 0.038623 0.029287 0.058691 0.024920 0.008759 -0.001386 -0.031288 -0.113592 -0.040299 -0.008165 0.048463 9.899694 7.198812 2.016158 -3.451545 7.774375 0.034407 14.725897 0.022878 147 C 24.980419 20.162845 7.906250 0.048151 29.661514 0.35464000E+03 0.79858972E+04 8.495007 6.358152 0.115226 2.026958 0.999805 27.690488 79.925177 0.636304 0.427470 -1.049018 0.057115 -0.006400 -0.012850 0.058891 -0.009374 -0.037464 0.015981 0.003145 -0.033516 -0.041674 -0.002408 0.044083 10.273548 10.617662 -1.154787 2.712432 5.125038 0.793929 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0.047013 -0.040982 -0.016775 0.057757 11.844237 9.203681 2.825765 5.312053 8.211413 0.934423 18.117617 0.028879 216 C 27.605369 19.331395 12.731971 0.044675 28.839006 0.34951748E+03 0.78450815E+04 8.325184 6.301358 0.121762 2.029957 0.999821 27.671925 79.845670 0.640541 0.426021 -1.049492 0.033398 0.039582 -0.029021 0.059366 0.023409 -0.009830 0.000890 -0.029870 -0.109506 -0.039421 -0.006789 0.046210 9.922364 7.211410 2.016172 3.460254 7.787448 -0.038336 14.768235 0.022891 217 C 11.421783 18.016285 0.057223 0.047972 29.646088 0.35443200E+03 0.79799071E+04 8.494071 6.358479 0.108612 2.025375 0.999803 27.676016 79.872425 0.635970 0.427765 -1.048855 0.055911 -0.011777 0.005638 0.057415 -0.037697 0.009754 -0.015726 0.016291 0.011141 -0.041332 -0.002976 0.044308 10.271883 10.617839 2.715924 1.154603 15.072962 -0.792664 5.124848 0.025690 218 C 10.839666 16.772548 -0.012941 -0.208262 36.787274 0.45102816E+03 0.10737484E+05 9.698097 7.112965 0.085838 1.985314 0.999722 30.667818 89.696771 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30.449697 0.36502446E+03 0.82769964E+04 8.648159 6.458545 0.089477 2.015943 0.999814 27.934885 80.838707 0.630343 0.428527 -1.048657 -0.048258 0.033289 -0.008475 0.059235 -0.013212 0.021252 0.000469 0.075096 -0.006797 -0.039190 -0.010208 0.049398 10.441056 10.477869 2.533872 1.785608 15.588690 -0.175718 5.256607 0.019843 222 C 10.742049 12.050959 0.945693 0.043866 29.376834 0.35813295E+03 0.80767278E+04 8.425531 6.385666 0.133168 2.033068 0.999833 27.665172 79.666924 0.636086 0.426972 -1.050312 -0.047635 0.009576 -0.037948 0.061651 -0.022793 0.010968 -0.026675 -0.002570 0.076362 -0.037784 -0.008825 0.046609 10.044419 8.117854 3.996232 2.155593 14.151221 -0.356199 7.864180 0.025616 223 C 11.320550 13.287417 1.061958 -0.209428 36.184716 0.45013228E+03 0.10721194E+05 9.593871 7.107086 0.075725 1.981524 0.999714 30.795653 90.376870 0.611123 0.420799 -1.056846 -0.015165 0.010236 -0.010412 0.021052 0.019017 0.036978 0.004535 0.029810 0.065545 -0.039034 -0.014937 0.053970 11.686122 8.619999 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12.781101 13.183713 -2.472651 3.096563 7.253102 1.198083 17.906488 0.094863 300 N 14.357704 0.015569 1.650564 -0.238697 40.872373 0.57357483E+03 0.14270187E+05 10.155216 7.876723 -0.326707 1.907127 0.998702 29.080981 82.518643 0.606924 0.405632 -1.084859 0.055419 -0.007275 0.117156 0.129806 -0.020596 -0.012063 0.008316 -0.046952 -0.057773 -0.029815 -0.013402 0.043217 12.441150 9.373202 -2.061436 4.606771 10.701543 0.337988 17.248707 0.102466 301 N 18.922435 12.141748 0.356682 -0.239485 41.751581 0.56460317E+03 0.13998870E+05 10.285793 7.806875 -0.309375 1.910240 0.998853 29.115646 82.613102 0.610259 0.404802 -1.084860 0.047879 0.120444 -0.015452 0.130530 -0.019447 -0.014026 0.020142 0.043162 -0.008940 -0.034951 -0.005694 0.040646 12.780882 13.183529 3.096450 -2.472628 17.906113 1.198064 7.253005 0.094852 302 N 21.798669 18.569506 -0.015569 -0.238683 40.871921 0.57356757E+03 0.14269953E+05 10.155121 7.876659 -0.326682 1.907138 0.998702 29.080761 82.517698 0.606928 0.405631 -1.084860 -0.055419 -0.117155 0.007274 0.129806 -0.012064 -0.020595 0.008314 0.005410 0.099311 -0.029815 -0.013400 0.043215 12.441015 9.373109 4.606691 -2.061429 17.248476 0.337995 10.701460 0.102446 303 N 27.961515 18.188355 9.753353 -0.239283 41.765935 0.56480973E+03 0.14005765E+05 10.290160 7.809737 -0.310213 1.909895 0.998853 29.119237 82.638008 0.609957 0.404950 -1.084723 0.048637 -0.120395 0.015673 0.130791 0.019727 0.014245 0.019896 0.043963 -0.008371 -0.035129 -0.005918 0.041047 12.787727 13.188081 -3.101013 2.473278 17.919272 1.197894 7.255828 0.094702 304 N 12.759564 11.760597 10.125604 -0.238937 40.902594 0.57411116E+03 0.14287562E+05 10.162724 7.882477 -0.328034 1.906534 0.998744 29.091017 82.571854 0.606434 0.405846 -1.084663 -0.054824 0.116300 -0.006203 0.128724 0.011579 0.020081 0.008872 0.005135 0.096997 -0.028774 -0.013644 0.042418 12.451741 9.380847 -4.613516 2.062351 17.266390 0.335942 10.707986 0.102331 305 N 23.441973 2.031708 19.863388 -0.238447 41.728974 0.56421225E+03 0.13987172E+05 10.283779 7.805324 -0.312653 1.909378 0.998818 29.105207 82.585584 0.610166 0.404921 -1.084748 0.049429 0.121338 0.015621 0.131947 -0.018667 0.014811 -0.019544 0.042753 -0.009532 -0.033930 -0.006506 0.040436 12.778627 13.177872 3.096455 2.471318 17.905824 -1.197691 7.252184 0.094741 306 N 17.279132 8.459471 0.015569 -0.237937 40.842385 0.57307212E+03 0.14254833E+05 10.151843 7.874570 -0.330032 1.906362 0.998718 29.066023 82.473204 0.606845 0.405766 -1.084748 -0.054899 -0.116509 -0.006856 0.128978 -0.011387 0.020044 -0.008385 0.004552 0.096341 -0.028576 -0.013424 0.042000 12.436683 9.370450 4.605744 2.059913 17.242851 -0.337852 10.696748 0.102376 307 N 14.402877 8.078320 10.466717 -0.239850 41.799624 0.56532034E+03 0.14022523E+05 10.297554 7.814659 -0.315239 1.908266 0.998801 29.136841 82.717962 0.609562 0.405095 -1.084554 0.048844 -0.120041 -0.015478 0.130519 0.019419 -0.014074 -0.019885 0.043418 -0.008171 -0.034866 -0.005713 0.040578 12.797763 13.198236 -3.105178 -2.475613 17.934082 -1.198251 7.260971 0.094860 308 N 17.279128 1.650562 10.094466 -0.239381 40.920697 0.57436648E+03 0.14295903E+05 10.166425 7.884675 -0.330749 1.905662 0.998743 29.100379 82.611687 0.606281 0.405891 -1.084602 -0.054949 0.115807 0.006649 0.128355 0.011769 -0.020171 -0.008416 0.004088 0.095522 -0.028856 -0.013071 0.041928 12.456851 9.384361 -4.615973 -2.062514 17.274583 -0.337019 10.711609 0.102357 309 N 12.714369 9.753350 12.141748 -0.239880 41.800607 0.56533503E+03 0.14022999E+05 10.297764 7.814796 -0.315299 1.908243 0.998801 29.137294 82.719968 0.609551 0.405099 -1.084550 -0.048844 0.015479 0.120042 0.130520 -0.014074 0.019419 -0.019887 0.025802 -0.061041 -0.034868 -0.005713 0.040581 12.798069 13.198501 -2.475657 -3.105328 7.261112 -1.198273 17.934592 0.094899 310 N 27.916318 10.125600 18.569506 -0.239407 40.921532 0.57438000E+03 0.14296340E+05 10.166602 7.884796 -0.330793 1.905644 0.998742 29.100777 82.613406 0.606272 0.405894 -1.084599 0.054948 -0.006650 -0.115809 0.128356 -0.020174 0.011768 -0.008418 -0.045719 -0.053893 -0.028856 -0.013075 0.041931 12.457108 9.384536 -2.062535 -4.616123 10.711775 -0.336997 17.275014 0.102371 311 N 21.753473 0.356678 18.188357 -0.238469 41.729655 0.56422264E+03 0.13987507E+05 10.283922 7.805420 -0.312691 1.909363 0.998818 29.105527 82.586988 0.610159 0.404924 -1.084745 -0.049429 -0.015622 -0.121339 0.131949 0.014811 -0.018668 -0.019545 0.026149 -0.059362 -0.033931 -0.006507 0.040438 12.778830 13.178048 2.471348 3.096552 7.252284 -1.197711 17.906158 0.094753 312 N 18.877241 -0.015572 11.760599 -0.237968 40.843355 0.57308714E+03 0.14255322E+05 10.152054 7.874711 -0.330097 1.906336 0.998718 29.066496 82.475311 0.606834 0.405770 -1.084744 0.054898 0.006856 0.116510 0.128978 0.020048 -0.011385 -0.008387 -0.045896 -0.054997 -0.028575 -0.013428 0.042003 12.436984 9.370660 2.059938 4.605924 10.696936 -0.337835 17.243354 0.102374 313 N 12.714373 18.188357 0.356682 -0.238434 41.728840 0.56421109E+03 0.13987126E+05 10.283734 7.805301 -0.312632 1.909384 0.998818 29.105131 82.585124 0.610169 0.404920 -1.084750 -0.049429 -0.121338 -0.015619 0.131947 -0.018667 0.014810 -0.019543 0.042753 -0.009508 -0.033930 -0.006503 0.040433 12.778557 13.177804 3.096404 2.471303 17.905708 -1.197709 7.252159 0.094745 314 N 9.838141 11.760599 -0.015569 -0.237914 40.841517 0.57305836E+03 0.14254387E+05 10.151662 7.874448 -0.329993 1.906379 0.998718 29.065594 82.471344 0.606853 0.405763 -1.084751 0.054897 0.116508 0.006856 0.128976 -0.011389 0.020041 -0.008383 0.004556 0.096341 -0.028577 -0.013421 0.041997 12.436429 9.370262 4.605591 2.059894 17.242448 -0.337842 10.696576 0.102359 315 N 21.753469 12.141745 9.753353 -0.239842 41.798412 0.56530041E+03 0.14021890E+05 10.297327 7.814498 -0.315218 1.908281 0.998801 29.136268 82.715633 0.609572 0.405092 -1.084557 -0.048843 0.120039 0.015477 0.130517 0.019419 -0.014072 -0.019886 0.043421 -0.008185 -0.034867 -0.005712 0.040579 12.797465 13.197921 -3.105078 -2.475528 17.933667 -1.198243 7.260808 0.094844 316 N 18.877218 18.569503 10.125604 -0.239369 40.920055 0.57435578E+03 0.14295557E+05 10.166292 7.884580 -0.330722 1.905674 0.998743 29.100056 82.610286 0.606287 0.405889 -1.084605 0.054947 -0.115807 -0.006650 0.128354 0.011770 -0.020170 -0.008415 0.004088 0.095521 -0.028857 -0.013070 0.041927 12.456677 9.384230 -4.615880 -2.062503 17.274331 -0.337000 10.711469 0.102354 317 N 23.441977 10.466715 8.078322 -0.239858 41.798920 0.56530821E+03 0.14022142E+05 10.297436 7.814571 -0.315248 1.908269 0.998801 29.136506 82.716683 0.609566 0.405094 -1.084555 0.048842 -0.015479 -0.120041 0.130518 -0.014072 0.019420 -0.019887 0.025804 -0.061040 -0.034868 -0.005712 0.040580 12.797617 13.198056 -2.475554 -3.105142 7.260883 -1.198257 17.933912 0.094856 318 N 8.240028 10.094465 1.650564 -0.239380 40.920537 0.57436425E+03 0.14295829E+05 10.166394 7.884656 -0.330747 1.905664 0.998742 29.100287 82.611273 0.606282 0.405891 -1.084603 -0.054946 0.006650 0.115808 0.128354 -0.020171 0.011770 -0.008416 -0.045717 -0.053898 -0.028858 -0.013071 0.041929 12.456817 9.384323 -2.062511 -4.615953 10.711573 -0.336989 17.274554 0.102358 319 N 14.402873 19.863387 2.031713 -0.238450 41.729326 0.56421863E+03 0.13987370E+05 10.283840 7.805373 -0.312667 1.909371 0.998818 29.105362 82.586154 0.610164 0.404922 -1.084748 0.049429 0.015620 0.121337 0.131947 0.014809 -0.018667 -0.019545 0.026135 -0.059375 -0.033932 -0.006502 0.040434 12.778703 13.177932 2.471327 3.096469 7.252235 -1.197724 17.905943 0.094746 320 N 8.240032 0.015567 8.459471 -0.237932 40.841900 0.57306408E+03 0.14254575E+05 10.151748 7.874505 -0.330027 1.906367 0.998718 29.065783 82.472215 0.606849 0.405765 -1.084749 -0.054896 -0.006857 -0.116508 0.128976 0.020043 -0.011387 -0.008386 -0.045892 -0.055003 -0.028576 -0.013424 0.041999 12.436552 9.370349 2.059897 4.605673 10.696643 -0.337831 17.242664 0.102357 321 N 18.922415 9.753348 18.188357 -0.239330 41.767409 0.56483201E+03 0.14006489E+05 10.290485 7.809950 -0.310300 1.909862 0.998852 29.119937 82.641158 0.609941 0.404957 -1.084716 0.048638 0.015675 -0.120398 0.130794 0.014246 0.019729 0.019897 0.026184 -0.061750 -0.035130 -0.005923 0.041053 12.788190 13.188502 2.473365 -3.101228 7.256048 1.197907 17.920019 0.094735 322 N 21.798664 10.125602 11.760599 -0.239002 40.903884 0.57412993E+03 0.14288186E+05 10.163033 7.882673 -0.328143 1.906496 0.998744 29.091652 82.574864 0.606417 0.405852 -1.084656 -0.054825 -0.006204 0.116303 0.128727 0.020095 0.011575 0.008877 -0.045930 -0.056187 -0.028770 -0.013655 0.042426 12.452197 9.381169 2.062377 -4.613813 10.708242 0.335918 17.267181 0.102361 323 N 9.883335 0.356679 12.141748 -0.239507 41.752032 0.56460949E+03 0.13999081E+05 10.285901 7.806943 -0.309418 1.910225 0.998852 29.115864 82.614166 0.610253 0.404804 -1.084857 0.047879 -0.015455 0.120444 0.130530 -0.014026 -0.019448 0.020144 0.026061 -0.060265 -0.034952 -0.005696 0.040648 12.781035 13.183670 -2.472654 3.096541 7.253070 1.198052 17.906363 0.094861 324 N 12.759569 -0.015574 18.569506 -0.238716 40.873313 0.57359057E+03 0.14270695E+05 10.155410 7.876861 -0.326750 1.907108 0.998702 29.081444 82.520625 0.606914 0.405635 -1.084855 -0.055419 0.007274 -0.117157 0.129808 -0.020596 -0.012062 0.008316 -0.046953 -0.057776 -0.029814 -0.013404 0.043218 12.441409 9.373393 -2.061459 4.606910 10.701742 0.338000 17.249093 0.102467 325 N 17.233911 8.078317 19.863388 -0.239498 41.751965 0.56460881E+03 0.13999056E+05 10.285882 7.806932 -0.309400 1.910231 0.998852 29.115836 82.613995 0.610254 0.404804 -1.084858 -0.047879 -0.120445 0.015453 0.130531 -0.019447 -0.014028 0.020142 0.043163 -0.008952 -0.034951 -0.005697 0.040648 12.781005 13.183656 3.096510 -2.472660 17.906297 1.198051 7.253062 0.094859 326 N 5.318604 1.650564 0.015569 -0.238705 40.872982 0.57358518E+03 0.14270520E+05 10.155338 7.876811 -0.326726 1.907117 0.998702 29.081284 82.519922 0.606918 0.405634 -1.084857 0.055420 0.117157 -0.007274 0.129808 -0.012063 -0.020595 0.008314 0.005409 0.099315 -0.029815 -0.013401 0.043216 12.441310 9.373326 4.606855 -2.061455 17.248927 0.338005 10.701676 0.102474 327 N 8.194831 2.031710 10.466717 -0.239312 41.766686 0.56482041E+03 0.14006116E+05 10.290331 7.809843 -0.310261 1.909877 0.998853 29.119594 82.639662 0.609949 0.404954 -1.084719 -0.048638 0.120398 -0.015674 0.130793 0.019728 0.014245 0.019896 0.043965 -0.008396 -0.035128 -0.005923 0.041050 12.787978 13.188311 -3.101153 2.473318 17.919689 1.197891 7.255935 0.094724 328 N 23.396782 8.459468 10.094466 -0.238976 40.903073 0.57411680E+03 0.14287760E+05 10.162856 7.882551 -0.328095 1.906515 0.998744 29.091261 82.573131 0.606426 0.405849 -1.084659 0.054826 -0.116302 0.006203 0.128726 0.011576 0.020092 0.008876 0.005129 0.096989 -0.028771 -0.013653 0.042423 12.451948 9.381003 -4.613671 2.062358 17.266762 0.335945 10.708079 0.102354 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 12.100681 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= 568788 The rms potential error without charges in kcal/mol is= 2.92170 The rms potential error with partial charges in kcal/mol is= 0.44818 The RRMSE value at monopole order= 0.15340 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.45705 The RRMSE value at monopole order with cloud penetration is= 0.15643 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34565 The RRMSE value at dipole order= 0.11830 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.35569 The RRMSE value at dipole order with cloud penetration= 0.12174 ****************************************************** 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.