132 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.376000 0.000000 0.000000 }, { 7.688006 18.298787 0.000000 }, { 7.688006 2.935524 18.061791 }] Cu 16.344694 11.296653 9.608873 0.840417 Cu 16.344700 20.554813 17.483814 0.840788 Cu 14.407312 0.679498 0.577977 0.840783 Cu 14.407318 9.937658 8.452918 0.840481 H 15.955680 9.827752 4.421526 0.121044 H 17.012010 10.066011 2.385963 0.126888 H 19.907312 12.194326 4.143375 0.128189 H 18.823305 11.976489 6.180745 0.120732 H 26.462105 14.213775 17.323064 0.126230 H 15.955677 0.789403 4.609369 0.121209 H 24.700014 18.849931 6.644933 0.125854 H 12.219314 16.721617 4.887521 0.127082 H 11.135306 16.939454 2.850151 0.120822 H 11.086105 17.637691 9.769623 0.125803 H 14.796335 16.558002 18.022055 0.121209 H 6.051998 11.651500 0.521986 0.125855 H 18.532698 13.727579 2.340808 0.127081 H 19.616706 15.703617 1.798954 0.120819 H 19.665907 8.761749 2.219794 0.125803 H 14.796332 15.293464 9.070631 0.121043 H 13.740002 17.264443 8.508910 0.126887 H 10.844700 15.188363 6.690087 0.128189 H 11.928707 13.212326 7.231941 0.120732 H 4.289907 1.855406 6.811101 0.126228 H 14.796332 11.406559 13.640265 0.121043 H 13.740002 11.168300 15.675828 0.126887 H 10.844700 9.039985 13.918416 0.128189 H 11.928707 9.257822 11.881046 0.120732 H 4.289907 7.020536 0.738727 0.126227 H 14.796335 20.444908 13.452422 0.121208 H 6.051998 2.384380 11.416858 0.125855 H 18.532698 4.512694 13.174270 0.127081 H 19.616706 4.294857 15.211640 0.120819 H 19.665907 3.596620 8.292168 0.125802 H 15.955677 4.676309 0.039736 0.121208 H 24.700014 9.582811 17.539805 0.125854 H 12.219314 7.506732 15.720983 0.127082 H 11.135306 5.530694 16.262837 0.120822 H 11.086105 12.472562 15.841997 0.125802 H 15.955680 5.940847 8.991160 0.121044 H 17.012010 3.969868 9.552881 0.126888 H 19.907312 6.045948 11.371704 0.128189 H 18.823305 8.021985 10.829850 0.120733 H 26.462105 19.378905 11.250690 0.126230 C 16.571951 10.776309 6.815978 0.600930 C 17.261256 10.890431 5.505053 -0.031256 C 16.746006 10.315195 4.369508 -0.085386 C 17.384110 10.448481 3.148351 -0.203759 C 18.571752 11.146119 3.062196 0.207499 C 19.107760 11.720175 4.196115 -0.200859 C 18.456126 11.590937 5.418537 -0.085529 C 26.643542 13.353665 17.627766 -0.173374 C 8.883952 18.139634 2.214917 0.600046 C 9.573258 18.025512 3.525842 -0.032688 C 24.434009 18.600747 4.661387 -0.084214 C 25.072113 18.467461 5.882545 -0.202760 C 10.883755 17.769824 5.968699 0.207486 C 11.419762 17.195767 4.834780 -0.199621 C 10.768127 17.325005 3.612358 -0.085379 C 11.267542 18.497801 9.464920 -0.172648 C 21.868060 16.138088 0.512413 0.600045 C 21.178754 14.862449 0.835358 -0.032689 C 6.318003 13.649331 0.449739 -0.084212 C 5.679899 12.465371 0.777199 -0.202760 C 19.868257 12.492248 1.479622 0.207485 C 19.332250 13.703572 1.864338 -0.199621 C 19.983885 14.889430 1.540671 -0.085378 C 19.484470 8.924525 1.321942 -0.172648 C 14.180061 12.777855 8.518482 0.600931 C 13.490756 14.053494 8.195538 -0.031256 C 14.006006 15.266612 8.581157 -0.085384 C 13.367902 16.450572 8.253697 -0.203760 C 12.180260 16.423695 7.551274 0.207499 C 11.644252 15.212370 7.166557 -0.200859 C 12.295886 14.026513 7.490225 -0.085530 C 4.108470 1.692631 7.708953 -0.173374 C 14.180061 10.458002 11.245813 0.600931 C 13.490756 10.343880 12.556738 -0.031256 C 14.006006 10.919116 13.692283 -0.085384 C 13.367902 10.785830 14.913440 -0.203760 C 12.180260 10.088192 14.999595 0.207499 C 11.644252 9.514136 13.865676 -0.200859 C 12.295886 9.643374 12.643254 -0.085530 C 4.108470 7.880646 0.434025 -0.173354 C 21.868060 3.094677 15.846874 0.600045 C 21.178754 3.208799 14.535949 -0.032689 C 6.318003 2.633564 13.400404 -0.084212 C 5.679899 2.766850 12.179246 -0.202761 C 19.868257 3.464487 12.093092 0.207485 C 19.332250 4.038544 13.227011 -0.199621 C 19.983885 3.909306 14.449433 -0.085379 C 19.484470 2.736510 8.596871 -0.172628 C 8.883952 5.096223 17.549378 0.600045 C 9.573258 6.371862 17.226433 -0.032688 C 24.434009 7.584980 17.612052 -0.084214 C 25.072113 8.768940 17.284592 -0.202761 C 10.883755 8.742063 16.582169 0.207486 C 11.419762 7.530739 16.197453 -0.199621 C 10.768127 6.344881 16.521120 -0.085379 C 11.267542 12.309786 16.739849 -0.172628 C 16.571951 8.456456 9.543309 0.600930 C 17.261256 7.180817 9.866253 -0.031256 C 16.746006 5.967699 9.480634 -0.085386 C 17.384110 4.783739 9.808094 -0.203759 C 18.571752 4.810616 10.510517 0.207499 C 19.107760 6.021941 10.895234 -0.200859 C 18.456126 7.207798 10.571566 -0.085529 C 26.643542 19.541680 10.352838 -0.173355 C 19.220004 10.211958 0.903812 0.184769 C 11.532008 18.703984 8.127083 0.184769 C 11.532008 11.022353 17.157979 0.184765 C 19.220004 2.530327 9.934708 0.184765 N 19.220004 11.290237 1.820990 -0.171497 N 11.532008 17.625706 7.209906 -0.171497 N 11.532008 9.944074 16.240801 -0.171497 N 19.220004 3.608605 10.851885 -0.171498 O 17.109189 11.313597 7.808112 -0.538456 O 15.479024 10.153205 6.830428 -0.540153 O 9.421189 17.602345 1.222783 -0.537976 O 15.479020 0.463951 2.200468 -0.539657 O 21.330823 17.203565 0.883583 -0.537976 O 15.272992 18.987914 17.956852 -0.539657 O 13.642823 11.712378 8.147313 -0.538472 O 15.272988 12.863552 9.135835 -0.540138 O 13.642823 9.920714 10.253679 -0.538472 O 15.272988 11.081106 11.231363 -0.540138 O 21.330823 3.631966 16.839008 -0.537976 O 15.272992 20.770360 15.861323 -0.539657 O 9.421189 4.030746 17.178208 -0.537976 O 15.479020 2.246397 0.104939 -0.539657 O 17.109189 9.521933 9.914478 -0.538456 O 15.479024 8.370759 8.925956 -0.540153 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 16.344694 11.296653 9.608873 0.840417 54.358958 0.79215322E+03 0.20320920E+05 12.637166 9.806708 0.912694 2.222574 0.995527 40.410756 98.857188 0.524449 0.455270 -1.108152 0.101006 0.069424 0.059052 0.136048 -0.067349 -0.057287 -0.041086 -0.049761 0.076472 -0.118947 0.058508 0.060438 17.534307 14.520251 -5.434961 -4.622953 18.483134 -3.434524 19.599537 -0.001149 2 Cu 16.344700 20.554813 17.483814 0.840788 54.379071 0.79254858E+03 0.20334753E+05 12.644001 9.812513 0.894166 2.217478 0.995443 40.403093 98.865749 0.523995 0.455581 -1.107899 0.101132 -0.069085 -0.058763 0.135844 0.067408 0.057337 -0.040988 -0.050796 0.077443 -0.119192 0.058513 0.060678 17.542553 14.527490 5.437209 4.624863 18.491638 -3.436008 19.608529 -0.001581 3 Cu 14.407312 0.679498 0.577977 0.840783 54.380325 0.79256664E+03 0.20335344E+05 12.644225 9.812649 0.894154 2.217472 0.995442 40.403328 98.866832 0.523989 0.455584 -1.107897 -0.101130 0.069084 0.058762 0.135841 0.067421 0.057348 -0.040995 -0.050806 0.077458 -0.119215 0.058526 0.060689 17.542924 14.527780 5.437348 4.624983 18.492036 -3.436096 19.608957 0.001308 4 Cu 14.407318 9.937658 8.452918 0.840481 54.354813 0.79208498E+03 0.20318653E+05 12.636289 9.806087 0.912859 2.222637 0.995528 40.410303 98.853580 0.524484 0.455251 -1.108167 -0.100999 -0.069420 -0.059048 0.136039 -0.067289 -0.057236 -0.041051 -0.049715 0.076403 -0.118841 0.058455 0.060386 17.532981 14.519177 -5.434502 -4.622562 18.481729 -3.434231 19.598037 0.000951 5 H 15.955680 9.827752 4.421526 0.121044 1.128702 0.81210662E+01 0.78336321E+02 1.659356 1.566995 -0.886300 2.464076 0.999087 3.161025 8.181166 0.560018 1.133845 -0.746471 -0.034828 -0.022265 0.001208 0.041355 0.014216 0.003326 0.005643 0.009115 0.002013 -0.015709 -0.001147 0.016856 1.698994 1.970219 0.365101 -0.204685 1.536427 -0.043256 1.590336 -0.000022 6 H 17.012010 10.066011 2.385963 0.126888 1.155764 0.84084920E+01 0.82186424E+02 1.717582 1.618793 -0.994024 2.413254 0.998408 3.228890 8.536784 0.536202 1.168680 -0.737517 -0.019910 -0.015589 -0.026217 0.036424 0.016158 0.003943 0.004240 0.011045 0.013375 -0.019363 0.002013 0.017350 1.780038 1.568543 0.139369 0.094470 1.547153 0.363752 2.224418 -0.000009 7 H 19.907312 12.194326 4.143375 0.128189 1.159535 0.84639646E+01 0.82893954E+02 1.724852 1.627154 -0.958204 2.432592 0.998548 3.228231 8.553411 0.533141 1.173046 -0.736570 0.031458 0.019393 0.003658 0.037136 0.013096 0.002053 0.009210 0.016835 0.011475 -0.019731 0.002766 0.016964 1.787383 2.056453 0.458666 -0.166825 1.644852 -0.107174 1.660843 -0.000003 8 H 18.823305 11.976489 6.180745 0.120732 1.134952 0.81648027E+01 0.78893895E+02 1.668490 1.573586 -0.907330 2.455456 0.998959 3.166895 8.213567 0.557368 1.137277 -0.745625 0.018362 0.018038 0.034295 0.042880 0.012787 0.005217 0.007022 0.010023 0.009117 -0.015755 -0.001393 0.017147 1.711335 1.522297 0.152159 0.109155 1.450189 0.241613 2.161517 -0.000002 9 H 26.462105 14.213775 17.323064 0.126230 1.143704 0.83182558E+01 0.80973792E+02 1.700449 1.606837 -0.895401 2.462450 0.999009 3.177953 8.347363 0.540569 1.163972 -0.739279 -0.008646 0.032922 -0.016876 0.037992 -0.007392 0.003880 -0.004807 -0.024176 0.029635 -0.019319 0.003986 0.015334 1.757061 1.355011 -0.095806 0.071323 2.336874 -0.100590 1.579299 -0.000012 10 H 15.955677 0.789403 4.609369 0.121209 1.135244 0.81789494E+01 0.79040205E+02 1.666197 1.572876 -0.894117 2.459986 0.998990 3.168536 8.209975 0.558770 1.134286 -0.746348 -0.034677 0.022201 -0.001464 0.041201 -0.014298 -0.003583 0.005753 0.009268 0.001827 -0.015764 -0.001377 0.017141 1.706230 1.979618 -0.367923 0.206186 1.542512 -0.043639 1.596560 -0.000008 11 H 24.700014 18.849931 6.644933 0.125854 1.153928 0.83905950E+01 0.81940860E+02 1.713006 1.614906 -0.944663 2.435398 0.998680 3.228323 8.522446 0.538103 1.165556 -0.738253 -0.019988 0.015885 0.026740 0.036971 -0.016194 -0.003951 0.004107 0.011512 0.013213 -0.019440 0.002039 0.017401 1.775029 1.564619 -0.138699 -0.093916 1.543265 0.361963 2.217202 -0.000007 12 H 12.219314 16.721617 4.887521 0.127082 1.160342 0.84683039E+01 0.82917301E+02 1.722442 1.624985 -0.942154 2.438063 0.998692 3.231846 8.551964 0.534963 1.169321 -0.737421 0.032085 -0.019415 -0.003502 0.037665 -0.013168 -0.002142 0.009380 0.016514 0.011597 -0.019771 0.002661 0.017110 1.784820 2.053370 -0.457685 0.166421 1.642625 -0.106943 1.658464 -0.000011 13 H 11.135306 16.939454 2.850151 0.120822 1.130734 0.81263106E+01 0.78410266E+02 1.662236 1.568174 -0.891196 2.462026 0.999047 3.163060 8.191305 0.559372 1.134818 -0.746209 0.018237 -0.018306 -0.034366 0.042996 -0.012773 -0.005183 0.007002 0.009939 0.009314 -0.015754 -0.001334 0.017088 1.704702 1.517009 -0.151210 -0.108405 1.445301 0.239973 2.151797 -0.000017 14 H 11.086105 17.637691 9.769623 0.125803 1.141854 0.83004615E+01 0.80741569E+02 1.696936 1.603785 -0.887998 2.464921 0.999007 3.176839 8.336074 0.541863 1.162041 -0.739730 -0.008419 -0.033069 0.017165 0.038198 0.007508 -0.003961 -0.004633 -0.024281 0.029405 -0.019405 0.004175 0.015230 1.753285 1.352657 0.095453 -0.071085 2.331050 -0.100193 1.576149 -0.000010 15 H 14.796335 16.558002 18.022055 0.121209 1.135256 0.81790576E+01 0.79041570E+02 1.666215 1.572891 -0.894116 2.459987 0.998990 3.168544 8.210032 0.558764 1.134294 -0.746346 0.034677 -0.002117 -0.022148 0.041201 -0.005830 -0.013537 0.004578 0.002042 -0.019852 -0.015764 -0.001377 0.017141 1.706249 1.979642 0.144495 -0.396243 1.581365 -0.049951 1.557740 -0.000008 16 H 6.051998 11.651500 0.521986 0.125855 1.153923 0.83905457E+01 0.81940223E+02 1.712997 1.614898 -0.944663 2.435398 0.998680 3.228319 8.522415 0.538106 1.165551 -0.738254 0.019988 -0.028942 -0.011389 0.036971 -0.006498 -0.015350 0.001938 -0.001833 -0.026822 -0.019439 0.002039 0.017401 1.775018 1.564610 -0.114949 -0.121835 2.314472 0.236617 1.445973 -0.000005 17 H 18.532698 13.727579 2.340808 0.127081 1.160348 0.84683618E+01 0.82918065E+02 1.722454 1.624996 -0.942155 2.438063 0.998692 3.231851 8.552006 0.534958 1.169328 -0.737419 -0.032085 0.006571 0.018602 0.037665 -0.004226 -0.012654 0.006671 -0.000151 -0.038396 -0.019771 0.002661 0.017110 1.784832 2.053385 0.090844 -0.478460 1.624200 -0.103947 1.676912 -0.000008 18 H 19.616706 15.703617 1.798954 0.120819 1.130747 0.81264371E+01 0.78411839E+02 1.662254 1.568190 -0.891204 2.462022 0.999046 3.163078 8.191386 0.559366 1.134824 -0.746208 -0.018237 0.036857 0.012556 0.042996 -0.007165 -0.011776 0.005117 -0.001657 -0.025475 -0.015754 -0.001334 0.017088 1.704722 1.517025 -0.131260 -0.131863 2.209641 0.115754 1.387500 -0.000006 19 H 19.665907 8.761749 2.219794 0.125803 1.141854 0.83004545E+01 0.80741471E+02 1.696934 1.603784 -0.888000 2.464920 0.999007 3.176840 8.336071 0.541864 1.162040 -0.739731 0.008419 -0.011637 0.035395 0.038198 -0.002706 0.008046 -0.004800 -0.025309 0.026318 -0.019405 0.004175 0.015230 1.753283 1.352656 -0.054851 0.105621 1.563844 0.024498 2.343350 -0.000014 20 H 14.796332 15.293464 9.070631 0.121043 1.128716 0.81212035E+01 0.78338142E+02 1.659390 1.567025 -0.886286 2.464085 0.999087 3.161024 8.181246 0.560003 1.133868 -0.746466 0.034828 0.002379 0.022171 0.041355 0.005562 0.013498 0.004471 0.001907 -0.019612 -0.015709 -0.001146 0.016855 1.699030 1.970265 -0.143469 0.393222 1.575281 -0.049568 1.551543 0.000001 21 H 13.740002 17.264443 8.508910 0.126887 1.155770 0.84085464E+01 0.82187118E+02 1.717591 1.618800 -0.994026 2.413253 0.998408 3.228897 8.536821 0.536199 1.168683 -0.737516 0.019910 0.028378 0.011181 0.036424 0.006484 0.015316 0.002089 -0.002194 -0.026340 -0.019363 0.002013 0.017350 1.780047 1.568550 0.115605 0.122410 2.322197 0.237790 1.449393 -0.000003 22 H 10.844700 15.188363 6.690087 0.128189 1.159540 0.84640190E+01 0.82894682E+02 1.724865 1.627165 -0.958203 2.432593 0.998548 3.228234 8.553450 0.533136 1.173054 -0.736568 -0.031458 -0.006722 -0.018555 0.037136 0.004128 0.012598 0.006494 0.000127 -0.038646 -0.019731 0.002766 0.016964 1.787396 2.056471 -0.091086 0.479494 1.626502 -0.104191 1.679217 -0.000005 23 H 11.928707 13.212326 7.231941 0.120732 1.134946 0.81647479E+01 0.78893099E+02 1.668468 1.573567 -0.907349 2.455445 0.998959 3.166907 8.213539 0.557380 1.137258 -0.745629 -0.018362 -0.036744 -0.012303 0.042879 0.007202 0.011785 0.005146 -0.001523 -0.025524 -0.015754 -0.001394 0.017148 1.711311 1.522279 0.132147 0.132675 2.219692 0.116540 1.391964 -0.000019 24 H 4.289907 1.855406 6.811101 0.126228 1.143703 0.83182496E+01 0.80973689E+02 1.700445 1.606834 -0.895403 2.462449 0.999009 3.177955 8.347357 0.540571 1.163969 -0.739280 0.008646 0.011376 -0.035203 0.037992 0.002644 -0.007919 -0.004992 -0.025313 0.026225 -0.019319 0.003986 0.015334 1.757058 1.355009 0.055030 -0.106006 1.566936 0.024545 2.349227 -0.000017 25 H 14.796332 11.406559 13.640265 0.121043 1.128717 0.81212078E+01 0.78338198E+02 1.659391 1.567026 -0.886286 2.464085 0.999087 3.161024 8.181248 0.560003 1.133869 -0.746466 0.034828 0.022265 -0.001209 0.041355 0.014215 0.003325 0.005643 0.009116 0.002015 -0.015709 -0.001146 0.016855 1.699031 1.970266 0.365114 -0.204693 1.536458 -0.043258 1.590368 0.000001 26 H 13.740002 11.168300 15.675828 0.126887 1.155772 0.84085699E+01 0.82187407E+02 1.717593 1.618802 -0.994030 2.413250 0.998408 3.228902 8.536838 0.536199 1.168683 -0.737516 0.019910 0.015589 0.026217 0.036424 0.016158 0.003943 0.004240 0.011045 0.013375 -0.019363 0.002013 0.017350 1.780049 1.568552 0.139371 0.094470 1.547162 0.363755 2.224434 -0.000003 27 H 10.844700 9.039985 13.918416 0.128189 1.159540 0.84640188E+01 0.82894677E+02 1.724865 1.627165 -0.958203 2.432593 0.998548 3.228234 8.553449 0.533136 1.173053 -0.736568 -0.031458 -0.019393 -0.003658 0.037136 0.013097 0.002053 0.009210 0.016834 0.011475 -0.019731 0.002766 0.016964 1.787396 2.056470 0.458671 -0.166827 1.644864 -0.107175 1.660854 -0.000005 28 H 11.928707 9.257822 11.881046 0.120732 1.134947 0.81647578E+01 0.78893228E+02 1.668470 1.573569 -0.907349 2.455445 0.998959 3.166907 8.213544 0.557379 1.137259 -0.745629 -0.018362 -0.018039 -0.034294 0.042879 0.012788 0.005218 0.007022 0.010023 0.009115 -0.015754 -0.001394 0.017148 1.711314 1.522281 0.152156 0.109152 1.450174 0.241608 2.161487 -0.000019 29 H 4.289907 7.020536 0.738727 0.126227 1.143716 0.83183529E+01 0.80974933E+02 1.700457 1.606843 -0.895411 2.462444 0.999009 3.177969 8.347402 0.540570 1.163967 -0.739280 0.008646 -0.032922 0.016876 0.037992 -0.007392 0.003881 -0.004807 -0.024177 0.029635 -0.019319 0.003986 0.015334 1.757070 1.355015 -0.095807 0.071323 2.336890 -0.100592 1.579304 -0.000017 30 H 14.796335 20.444908 13.452422 0.121208 1.135256 0.81790540E+01 0.79041523E+02 1.666215 1.572891 -0.894115 2.459987 0.998990 3.168544 8.210030 0.558764 1.134293 -0.746346 0.034677 -0.022201 0.001464 0.041201 -0.014297 -0.003583 0.005753 0.009268 0.001827 -0.015764 -0.001377 0.017141 1.706248 1.979642 -0.367930 0.206190 1.542528 -0.043639 1.596576 -0.000007 31 H 6.051998 2.384380 11.416858 0.125855 1.153925 0.83905671E+01 0.81940489E+02 1.712999 1.614900 -0.944666 2.435397 0.998680 3.228323 8.522430 0.538106 1.165551 -0.738254 0.019988 -0.015885 -0.026740 0.036971 -0.016194 -0.003952 0.004107 0.011512 0.013213 -0.019439 0.002039 0.017401 1.775021 1.564613 -0.138698 -0.093915 1.543259 0.361960 2.217190 -0.000005 32 H 18.532698 4.512694 13.174270 0.127081 1.160347 0.84683535E+01 0.82917961E+02 1.722453 1.624995 -0.942154 2.438063 0.998692 3.231850 8.552001 0.534959 1.169328 -0.737419 -0.032085 0.019415 0.003502 0.037665 -0.013168 -0.002142 0.009380 0.016514 0.011598 -0.019771 0.002661 0.017110 1.784831 2.053384 -0.457690 0.166423 1.642635 -0.106944 1.658475 -0.000008 33 H 19.616706 4.294857 15.211640 0.120819 1.130746 0.81264219E+01 0.78411651E+02 1.662252 1.568188 -0.891204 2.462022 0.999046 3.163077 8.191380 0.559367 1.134823 -0.746208 -0.018237 0.018306 0.034366 0.042996 -0.012773 -0.005183 0.007002 0.009939 0.009314 -0.015754 -0.001334 0.017088 1.704720 1.517023 -0.151212 -0.108406 1.445314 0.239976 2.151822 -0.000006 34 H 19.665907 3.596620 8.292168 0.125802 1.141865 0.83005466E+01 0.80742569E+02 1.696943 1.603790 -0.888008 2.464915 0.999007 3.176853 8.336108 0.541864 1.162037 -0.739732 0.008419 0.033069 -0.017165 0.038198 0.007508 -0.003962 -0.004633 -0.024281 0.029405 -0.019405 0.004175 0.015230 1.753293 1.352661 0.095455 -0.071086 2.331065 -0.100196 1.576153 -0.000014 35 H 15.955677 4.676309 0.039736 0.121208 1.135243 0.81789366E+01 0.79040038E+02 1.666195 1.572873 -0.894117 2.459986 0.998990 3.168535 8.209966 0.558771 1.134285 -0.746349 -0.034677 0.002116 0.022148 0.041201 -0.005831 -0.013538 0.004578 0.002042 -0.019852 -0.015764 -0.001377 0.017141 1.706227 1.979615 0.144492 -0.396234 1.581347 -0.049950 1.557721 -0.000008 36 H 24.700014 9.582811 17.539805 0.125854 1.153931 0.83906234E+01 0.81941209E+02 1.713009 1.614909 -0.944666 2.435397 0.998680 3.228327 8.522461 0.538102 1.165556 -0.738253 -0.019988 0.028942 0.011389 0.036971 -0.006498 -0.015351 0.001938 -0.001833 -0.026822 -0.019440 0.002039 0.017401 1.775032 1.564622 -0.114950 -0.121837 2.314492 0.236619 1.445982 -0.000007 37 H 12.219314 7.506732 15.720983 0.127082 1.160341 0.84682962E+01 0.82917206E+02 1.722441 1.624984 -0.942154 2.438063 0.998692 3.231845 8.551960 0.534963 1.169321 -0.737421 0.032085 -0.006571 -0.018602 0.037665 -0.004226 -0.012654 0.006671 -0.000150 -0.038396 -0.019771 0.002661 0.017110 1.784818 2.053368 0.090842 -0.478454 1.624188 -0.103946 1.676899 -0.000011 38 H 11.135306 5.530694 16.262837 0.120822 1.130734 0.81263189E+01 0.78410368E+02 1.662237 1.568175 -0.891196 2.462026 0.999047 3.163060 8.191307 0.559371 1.134818 -0.746209 0.018237 -0.036857 -0.012556 0.042996 -0.007165 -0.011776 0.005117 -0.001657 -0.025475 -0.015754 -0.001334 0.017088 1.704704 1.517010 -0.131258 -0.131861 2.209614 0.115752 1.387488 -0.000017 39 H 11.086105 12.472562 15.841997 0.125802 1.141869 0.83005823E+01 0.80743029E+02 1.696950 1.603797 -0.888006 2.464916 0.999007 3.176853 8.336123 0.541861 1.162041 -0.739731 -0.008419 0.011637 -0.035395 0.038198 -0.002706 0.008046 -0.004800 -0.025310 0.026318 -0.019405 0.004175 0.015230 1.753301 1.352666 -0.054852 0.105623 1.563856 0.024498 2.343380 -0.000010 40 H 15.955680 5.940847 8.991160 0.121044 1.128703 0.81210803E+01 0.78336499E+02 1.659358 1.566997 -0.886300 2.464076 0.999087 3.161027 8.181176 0.560018 1.133846 -0.746471 -0.034828 -0.002380 -0.022171 0.041355 0.005563 0.013498 0.004472 0.001907 -0.019611 -0.015709 -0.001147 0.016856 1.698996 1.970222 -0.143464 0.393209 1.575252 -0.049566 1.551515 -0.000021 41 H 17.012010 3.969868 9.552881 0.126888 1.155767 0.84085184E+01 0.82186755E+02 1.717586 1.618796 -0.994027 2.413252 0.998408 3.228893 8.536799 0.536201 1.168681 -0.737517 -0.019910 -0.028378 -0.011181 0.036424 0.006484 0.015316 0.002089 -0.002193 -0.026340 -0.019363 0.002013 0.017350 1.780042 1.568546 0.115605 0.122410 2.322189 0.237789 1.449389 -0.000008 42 H 19.907312 6.045948 11.371704 0.128189 1.159535 0.84639636E+01 0.82893949E+02 1.724853 1.627155 -0.958203 2.432592 0.998548 3.228231 8.553414 0.533141 1.173047 -0.736570 0.031458 0.006722 0.018555 0.037136 0.004128 0.012597 0.006494 0.000128 -0.038646 -0.019731 0.002766 0.016964 1.787383 2.056454 -0.091085 0.479488 1.626491 -0.104189 1.679205 -0.000003 43 H 18.823305 8.021985 10.829850 0.120733 1.134951 0.81647961E+01 0.78893816E+02 1.668489 1.573585 -0.907330 2.455457 0.998959 3.166894 8.213564 0.557368 1.137277 -0.745625 0.018362 0.036744 0.012303 0.042880 0.007201 0.011785 0.005145 -0.001525 -0.025525 -0.015754 -0.001393 0.017147 1.711334 1.522296 0.132150 0.132678 2.219726 0.116542 1.391979 -0.000002 44 H 26.462105 19.378905 11.250690 0.126230 1.143716 0.83183611E+01 0.80975058E+02 1.700460 1.606846 -0.895408 2.462446 0.999009 3.177965 8.347402 0.540569 1.163970 -0.739280 -0.008646 -0.011376 0.035202 0.037992 0.002644 -0.007919 -0.004992 -0.025314 0.026225 -0.019320 0.003986 0.015334 1.757073 1.355017 0.055030 -0.106008 1.566947 0.024545 2.349254 -0.000012 45 C 16.571951 10.776309 6.815978 0.600930 24.113994 0.25070153E+03 0.51959669E+04 7.869789 5.650542 -0.025856 2.052691 0.999651 22.199058 62.230324 0.618788 0.477589 -1.016517 -0.027796 -0.004372 0.053871 0.060777 -0.060082 0.036966 -0.021271 -0.082908 -0.205241 -0.086142 -0.028288 0.114430 10.801198 9.488104 1.384152 -5.877626 5.477929 -0.505768 17.437562 -0.000007 46 C 17.261256 10.890431 5.505053 -0.031256 40.757517 0.42382457E+03 0.98139526E+04 10.299529 6.791867 0.006814 2.008646 0.999552 26.963189 74.743921 0.648074 0.408153 -1.079024 0.015984 0.002300 -0.034880 0.038437 0.013017 -0.002776 0.002670 0.013385 0.013559 -0.017527 0.005023 0.012504 15.224423 13.094392 2.495235 -8.984165 6.978228 -0.565998 25.600650 -0.000012 47 C 16.746006 10.315195 4.369508 -0.085386 34.714022 0.40183690E+03 0.92701059E+04 9.306506 6.707591 -0.002352 1.972486 0.999619 28.797634 82.213319 0.632349 0.419870 -1.061200 0.020707 0.010866 -0.014400 0.027462 0.018406 0.005803 -0.000055 0.016129 -0.067976 -0.023772 -0.008082 0.031853 12.079834 10.039860 1.813147 -5.387358 6.334861 0.521895 19.864781 -0.000026 48 C 17.384110 10.448481 3.148351 -0.203759 37.557343 0.44199308E+03 0.10436856E+05 9.746841 6.995312 0.114293 1.998350 0.999699 30.158796 86.962811 0.624773 0.415174 -1.064732 -0.019160 -0.010488 0.028542 0.035941 0.015133 0.020474 0.015879 0.012574 0.043013 -0.023747 -0.014033 0.037780 12.756010 12.025899 2.678966 -6.487926 7.100043 0.011117 19.142088 -0.000019 49 C 18.571752 11.146119 3.062196 0.207499 35.887887 0.37103720E+03 0.83776855E+04 9.690955 6.541978 -0.072286 1.996275 0.999566 25.478920 71.600004 0.627144 0.432546 -1.054965 0.019927 0.005450 -0.038577 0.043760 0.002276 -0.035134 -0.004627 -0.016846 0.070891 -0.039725 -0.003954 0.043679 13.658597 11.514164 3.057620 -6.746111 7.865282 0.014806 21.596346 -0.000003 50 C 19.107760 11.720175 4.196115 -0.200859 37.566241 0.44301948E+03 0.10466257E+05 9.753719 7.005479 0.114694 1.999004 0.999677 30.124383 86.860535 0.624099 0.415417 -1.064668 -0.015138 0.008841 0.030720 0.035370 0.025307 0.003857 0.002966 0.037184 -0.037815 -0.025167 -0.012988 0.038155 12.769059 10.564806 2.673852 -5.294753 7.101497 -0.214389 20.640876 -0.000009 51 C 18.456126 11.590937 5.418537 -0.085529 34.691641 0.40644295E+03 0.93943975E+04 9.288153 6.731763 0.030936 1.982261 0.999620 28.797589 82.043154 0.633793 0.418109 -1.063302 0.000874 -0.004463 -0.023078 0.023522 0.008391 0.021296 0.018075 -0.003772 0.022159 -0.022647 -0.011270 0.033916 12.043098 11.560040 2.769083 -6.127393 6.486117 -0.976430 18.083138 -0.000003 52 C 26.643542 13.353665 17.627766 -0.173374 36.993205 0.42575241E+03 0.99619376E+04 9.652339 6.863713 0.112085 2.000988 0.999729 29.727322 85.390339 0.630851 0.414947 -1.064640 0.005460 -0.024334 -0.035422 0.043321 -0.015424 0.006269 -0.020114 -0.032482 -0.028051 -0.019940 -0.016730 0.036671 12.794858 5.209296 -0.023307 0.813319 16.676213 6.865650 16.499065 -0.000016 53 C 8.883952 18.139634 2.214917 0.600046 24.134130 0.25094090E+03 0.52021994E+04 7.874239 5.653522 -0.028639 2.051600 0.999651 22.209999 62.269797 0.618575 0.477637 -1.016485 -0.027449 0.004367 -0.053587 0.060366 0.061097 -0.037634 -0.020885 -0.082942 -0.206071 -0.086969 -0.028427 0.115396 10.807427 9.493336 -1.385104 5.881746 5.480809 -0.506255 17.448135 0.000001 54 C 9.573258 18.025512 3.525842 -0.032688 40.774566 0.42417817E+03 0.98225807E+04 10.294104 6.789145 0.021050 2.012691 0.999400 26.980847 74.754572 0.649106 0.407486 -1.079642 0.016511 -0.002815 0.033759 0.037686 -0.013101 0.002357 0.002756 0.012516 0.013161 -0.017306 0.004944 0.012362 15.214082 13.086573 -2.494268 8.976637 6.974874 -0.565691 25.580800 -0.000011 55 C 24.434009 18.600747 4.661387 -0.084214 34.610505 0.40043491E+03 0.92293652E+04 9.285965 6.694106 -0.000396 1.973751 0.999624 28.754045 82.041979 0.633259 0.419647 -1.061378 0.021117 -0.011779 0.014013 0.027947 -0.017873 -0.006410 0.000216 0.015430 -0.064977 -0.022999 -0.007872 0.030870 12.049188 10.022838 -1.813890 5.370651 6.323269 0.518400 19.801457 -0.000009 56 C 25.072113 18.467461 5.882545 -0.202760 37.571764 0.44222757E+03 0.10443913E+05 9.752061 6.999845 0.111855 1.997452 0.999719 30.158494 86.971944 0.624204 0.415492 -1.064515 -0.019510 0.010809 -0.028026 0.035818 -0.015905 -0.021441 0.016350 0.011356 0.046425 -0.024680 -0.014772 0.039452 12.763000 12.036812 -2.681756 6.497485 7.103783 0.006217 19.148405 -0.000014 57 C 10.883755 17.769824 5.968699 0.207486 35.864350 0.37080318E+03 0.83706958E+04 9.685194 6.538834 -0.071281 1.996881 0.999575 25.468474 71.552603 0.627480 0.432403 -1.055101 0.019905 -0.005303 0.039001 0.044106 -0.002594 0.034676 -0.004443 -0.016683 0.071549 -0.039306 -0.004145 0.043451 13.649045 11.506576 -3.055503 6.741687 7.860598 0.013386 21.579961 -0.000005 58 C 11.419762 17.195767 4.834780 -0.199621 37.537518 0.44257444E+03 0.10453522E+05 9.751905 7.004688 0.105099 1.996496 0.999679 30.104824 86.805936 0.623745 0.415741 -1.064420 -0.014487 -0.009384 -0.030226 0.034807 -0.026314 -0.003912 0.002956 0.036911 -0.039339 -0.025639 -0.013505 0.039145 12.766075 10.563177 -2.673457 5.294032 7.100495 -0.215636 20.634552 -0.000020 59 C 10.768127 17.325005 3.612358 -0.085379 34.737225 0.40705046E+03 0.94126354E+04 9.301346 6.741117 0.023882 1.980085 0.999620 28.808658 82.112437 0.632698 0.418646 -1.062883 0.001415 0.004591 0.023739 0.024220 -0.008109 -0.021282 0.017263 -0.003090 0.022666 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103 C 16.746006 5.967699 9.480634 -0.085386 34.714014 0.40183666E+03 0.92700995E+04 9.306506 6.707589 -0.002351 1.972486 0.999619 28.797633 82.213322 0.632349 0.419870 -1.061200 0.020707 -0.012470 0.013035 0.027462 0.008681 0.017236 0.004053 0.041402 0.007845 -0.023772 -0.008082 0.031854 12.079836 10.039861 -5.026717 2.653913 19.681870 -1.647351 6.517776 -0.000025 104 C 17.384110 4.783739 9.808094 -0.203759 37.557387 0.44199368E+03 0.10436874E+05 9.746850 6.995317 0.114291 1.998349 0.999699 30.158811 86.962883 0.624772 0.415174 -1.064732 -0.019160 0.026489 -0.014931 0.035941 0.022637 0.011653 0.010661 -0.019533 -0.053307 -0.023746 -0.014034 0.037780 12.756024 12.025911 -5.974143 3.685077 18.835730 -1.896246 7.406431 -0.000019 105 C 18.571752 4.810616 10.510517 0.207499 35.887906 0.37103749E+03 0.83776937E+04 9.690959 6.541981 -0.072288 1.996274 0.999566 25.478928 71.600043 0.627144 0.432546 -1.054965 0.019927 -0.037203 0.011568 0.043760 -0.034314 0.007883 -0.008668 -0.041707 -0.003694 -0.039725 -0.003954 0.043679 13.658604 11.514171 -6.168237 4.100243 21.247676 -2.160188 8.213965 -0.000003 106 C 19.107760 6.021941 10.895234 -0.200859 37.566245 0.44301967E+03 0.10466263E+05 9.753720 7.005481 0.114693 1.999004 0.999677 30.124385 86.860548 0.624099 0.415417 -1.064668 -0.015138 0.031741 0.003799 0.035370 0.007867 0.024361 0.002863 0.036552 -0.039710 -0.025167 -0.012988 0.038155 12.769060 10.564809 -4.797235 3.488618 20.224538 -2.347236 7.517832 -0.000009 107 C 18.456126 7.207798 10.571566 -0.085529 34.691636 0.40644294E+03 0.93943971E+04 9.288152 6.731763 0.030936 1.982261 0.999620 28.797588 82.043148 0.633793 0.418109 -1.063302 0.000874 -0.023495 -0.000703 0.023522 0.022367 0.004865 0.015688 -0.018453 -0.021883 -0.022647 -0.011269 0.033916 12.043096 11.560040 -5.603812 3.716189 17.475454 -2.762493 7.093793 -0.000003 108 C 26.643542 19.541680 10.352838 -0.173355 36.992672 0.42574513E+03 0.99617202E+04 9.652228 6.863638 0.112107 2.000997 0.999729 29.727071 85.389295 0.630857 0.414945 -1.064642 0.005461 -0.038867 -0.018337 0.043321 0.003714 -0.016229 -0.014286 0.003374 0.079523 -0.019939 -0.016731 0.036670 12.794701 5.209240 0.799032 -0.153485 18.677642 6.540224 14.497221 -0.000015 109 C 19.220004 10.211958 0.903812 0.184769 37.424594 0.38011906E+03 0.86250627E+04 9.938509 6.601008 -0.092445 1.988739 0.999517 25.627809 71.930406 0.627959 0.429865 -1.057797 -0.000067 0.039182 0.033247 0.051387 0.011104 -0.012219 0.034451 -0.048637 0.026236 -0.041622 -0.007631 0.049253 14.417874 5.458852 -0.016762 0.019235 20.237990 8.255842 17.556781 -0.000010 110 C 11.532008 18.703984 8.127083 0.184769 37.424581 0.38011887E+03 0.86250574E+04 9.938506 6.601007 -0.092445 1.988739 0.999517 25.627805 71.930392 0.627959 0.429865 -1.057797 0.000067 -0.039102 -0.033341 0.051387 -0.010280 0.012920 0.034451 -0.048635 0.026242 -0.041622 -0.007631 0.049253 14.417868 5.458851 0.016295 -0.019628 20.240308 8.255458 17.554445 -0.000010 111 C 11.532008 11.022353 17.157979 0.184765 37.424831 0.38012184E+03 0.86251410E+04 9.938549 6.601033 -0.092444 1.988738 0.999517 25.627889 71.930676 0.627958 0.429865 -1.057798 0.000067 -0.039183 -0.033247 0.051387 0.011104 -0.012219 0.034451 -0.048638 0.026237 -0.041622 -0.007631 0.049253 14.417942 5.458872 -0.016761 0.019233 20.238091 8.255890 17.556861 -0.000010 112 C 19.220004 2.530327 9.934708 0.184765 37.424832 0.38012163E+03 0.86251354E+04 9.938550 6.601031 -0.092446 1.988737 0.999517 25.627887 71.930674 0.627958 0.429865 -1.057797 -0.000067 0.039102 0.033342 0.051387 -0.010280 0.012920 0.034452 -0.048636 0.026243 -0.041622 -0.007631 0.049253 14.417946 5.458873 0.016294 -0.019627 20.240427 8.255519 17.554538 -0.000010 113 N 19.220004 11.290237 1.820990 -0.171497 49.867483 0.42980559E+03 0.98882361E+04 11.306021 6.616533 -0.181316 1.995823 0.998242 25.813100 69.037828 0.697010 0.381962 -1.108063 -0.000579 -0.001842 -0.001417 0.002395 0.043160 -0.050102 0.022861 -0.090889 0.076867 -0.099647 0.047390 0.052257 17.508953 10.669592 5.035394 -5.920705 21.374557 2.753476 20.482708 -0.000027 114 N 11.532008 17.625706 7.209906 -0.171497 49.867440 0.42980533E+03 0.98882287E+04 11.306015 6.616531 -0.181315 1.995824 0.998242 25.813095 69.037817 0.697010 0.381962 -1.108063 0.000579 0.001694 0.001590 0.002395 -0.042529 0.050638 0.022795 -0.091298 0.075639 -0.099647 0.047390 0.052257 17.508939 10.669587 -5.036235 5.919981 21.377645 2.752975 20.479586 -0.000027 115 N 11.532008 9.944074 16.240801 -0.171497 49.867522 0.42980610E+03 0.98882520E+04 11.306029 6.616539 -0.181321 1.995821 0.998242 25.813123 69.037936 0.697009 0.381962 -1.108063 0.000579 0.001842 0.001417 0.002395 0.043160 -0.050102 0.022861 -0.090889 0.076867 -0.099647 0.047390 0.052257 17.508960 10.669610 5.035405 -5.920719 21.374557 2.753459 20.482712 -0.000027 116 N 19.220004 3.608605 10.851885 -0.171498 49.867531 0.42980609E+03 0.98882523E+04 11.306032 6.616540 -0.181322 1.995821 0.998242 25.813128 69.037962 0.697009 0.381962 -1.108063 -0.000579 -0.001694 -0.001590 0.002395 -0.042529 0.050638 0.022795 -0.091298 0.075639 -0.099647 0.047390 0.052257 17.508966 10.669605 -5.036245 5.919994 21.377677 2.752972 20.479617 -0.000027 117 O 17.109189 11.313597 7.808112 -0.538456 33.019245 0.49496627E+03 0.11678955E+05 8.265850 6.878752 0.299962 2.135619 0.998823 27.595231 72.340474 0.724107 0.358488 -1.137091 -0.013452 -0.009540 -0.016900 0.023613 -0.042488 0.028695 0.011012 -0.063700 0.065362 -0.073792 0.030865 0.042927 10.089192 7.189205 -0.012076 -2.745580 6.260318 0.872846 16.818054 -0.000086 118 O 15.479024 10.153205 6.830428 -0.540153 32.819655 0.49587805E+03 0.11702236E+05 8.223174 6.877079 0.314929 2.139440 0.998907 27.631111 72.366909 0.725684 0.357655 -1.138104 0.020237 0.012278 0.003153 0.023880 -0.008376 -0.018908 -0.031945 0.005257 -0.174723 -0.072984 0.034465 0.038519 10.023397 11.199107 1.705915 -5.238860 6.744239 -1.555333 12.126845 0.000045 119 O 9.421189 17.602345 1.222783 -0.537976 32.966893 0.49403541E+03 0.11650968E+05 8.255122 6.870735 0.303966 2.137236 0.998866 27.578756 72.267695 0.724807 0.358327 -1.137271 -0.013810 0.009495 0.017710 0.024383 0.042773 -0.028458 0.011167 -0.064171 0.068032 -0.074368 0.031584 0.042783 10.073888 7.178945 0.011983 2.738294 6.252774 0.873164 16.789946 -0.000120 120 O 15.479020 0.463951 2.200468 -0.539657 32.824551 0.49597563E+03 0.11705277E+05 8.224304 6.878164 0.313469 2.139020 0.998919 27.630475 72.370793 0.725552 0.357698 -1.138054 0.020751 -0.012286 -0.003145 0.024319 0.008234 0.018902 -0.032220 0.005691 -0.173218 -0.072741 0.034586 0.038156 10.024283 11.199415 -1.706314 5.239108 6.745095 -1.555853 12.128338 0.000102 121 O 21.330823 17.203565 0.883583 -0.537976 32.967364 0.49404310E+03 0.11651202E+05 8.255230 6.870810 0.303952 2.137231 0.998866 27.578835 72.268216 0.724800 0.358329 -1.137269 0.013812 -0.019003 -0.006531 0.024383 -0.021224 0.046785 0.010285 -0.069588 0.051780 -0.074366 0.031583 0.042784 10.074045 7.179047 2.704831 -0.427465 16.795580 -0.840313 6.247509 0.000088 122 O 15.272992 18.987914 17.956852 -0.539657 32.824219 0.49597041E+03 0.11705118E+05 8.224229 6.878114 0.313482 2.139024 0.998919 27.630418 72.370435 0.725558 0.357696 -1.138056 -0.020750 0.005074 0.011622 0.024319 0.019976 0.005094 -0.017297 0.097508 0.102220 -0.072743 0.034587 0.038156 10.024168 11.199297 4.897435 -2.524654 11.496919 -2.328137 7.376286 -0.000128 123 O 13.642823 11.712378 8.147313 -0.538472 33.019892 0.49497915E+03 0.11679327E+05 8.265910 6.878807 0.299961 2.135613 0.998823 27.595749 72.341890 0.724110 0.358485 -1.137094 0.013438 0.018218 0.006698 0.023608 0.021528 -0.046553 0.010324 -0.067992 0.052510 -0.073812 0.030866 0.042946 10.089261 7.189263 -2.711978 0.428534 16.822867 -0.843841 6.255653 0.000043 124 O 15.272988 12.863552 9.135835 -0.540138 32.819048 0.49586589E+03 0.11701886E+05 8.223126 6.877033 0.314926 2.139444 0.998907 27.630587 72.365514 0.725680 0.357659 -1.138100 -0.020239 -0.005098 -0.011615 0.023886 -0.020020 -0.005231 -0.016887 0.097883 0.103227 -0.072961 0.034462 0.038499 10.023342 11.199048 -4.897323 2.524244 11.495705 -2.327576 7.375274 -0.000089 125 O 13.642823 9.920714 10.253679 -0.538472 33.019905 0.49497952E+03 0.11679338E+05 8.265913 6.878811 0.299962 2.135613 0.998823 27.595751 72.341906 0.724110 0.358485 -1.137094 0.013438 0.009534 0.016907 0.023608 -0.042496 0.028717 0.011018 -0.063720 0.065327 -0.073812 0.030866 0.042946 10.089264 7.189266 -0.012076 -2.745600 6.260371 0.872846 16.818156 0.000043 126 O 15.272988 11.081106 11.231363 -0.540138 32.819046 0.49586565E+03 0.11701879E+05 8.223126 6.877031 0.314926 2.139444 0.998907 27.630587 72.365514 0.725680 0.357659 -1.138100 -0.020239 -0.012283 -0.003168 0.023886 -0.008375 -0.018921 -0.031940 0.005264 -0.174630 -0.072961 0.034462 0.038499 10.023343 11.199054 1.705913 -5.238844 6.744195 -1.555329 12.126781 -0.000089 127 O 21.330823 3.631966 16.839008 -0.537976 32.967367 0.49404316E+03 0.11651204E+05 8.255230 6.870810 0.303952 2.137231 0.998866 27.578835 72.268214 0.724800 0.358329 -1.137269 0.013812 -0.009495 -0.017710 0.024383 0.042774 -0.028455 0.011165 -0.064170 0.068034 -0.074366 0.031583 0.042784 10.074046 7.179047 0.011985 2.738377 6.252849 0.873164 16.790242 0.000088 128 O 15.272992 20.770360 15.861323 -0.539657 32.824208 0.49597015E+03 0.11705110E+05 8.224226 6.878111 0.313483 2.139025 0.998919 27.630415 72.370419 0.725558 0.357696 -1.138056 -0.020750 0.012285 0.003144 0.024319 0.008232 0.018900 -0.032220 0.005692 -0.173228 -0.072743 0.034587 0.038156 10.024165 11.199294 -1.706301 5.239015 6.745036 -1.555830 12.128165 -0.000128 129 O 9.421189 4.030746 17.178208 -0.537976 32.966881 0.49403517E+03 0.11650961E+05 8.255120 6.870733 0.303966 2.137236 0.998866 27.578754 72.267685 0.724808 0.358327 -1.137271 -0.013810 0.019004 0.006531 0.024383 -0.021227 0.046785 0.010286 -0.069588 0.051780 -0.074368 0.031584 0.042784 10.073885 7.178942 2.704749 -0.427455 16.795287 -0.840279 6.247427 -0.000120 130 O 15.479020 2.246397 0.104939 -0.539657 32.824536 0.49597542E+03 0.11705270E+05 8.224300 6.878161 0.313469 2.139020 0.998919 27.630472 72.370775 0.725553 0.357697 -1.138055 0.020751 -0.005075 -0.011622 0.024319 0.019978 0.005095 -0.017298 0.097503 0.102218 -0.072742 0.034586 0.038156 10.024277 11.199409 4.897520 -2.524681 11.497072 -2.328176 7.376351 0.000102 131 O 17.109189 9.521933 9.914478 -0.538456 33.019238 0.49496598E+03 0.11678946E+05 8.265849 6.878750 0.299962 2.135619 0.998823 27.595229 72.340463 0.724107 0.358488 -1.137091 -0.013452 -0.018212 -0.006706 0.023613 0.021507 -0.046541 0.010314 -0.067997 0.052470 -0.073792 0.030865 0.042927 10.089191 7.189203 -2.711958 0.428531 16.822770 -0.843833 6.255601 -0.000086 132 O 15.479024 8.370759 8.925956 -0.540153 32.819664 0.49587841E+03 0.11702247E+05 8.223177 6.877082 0.314930 2.139440 0.998907 27.631110 72.366913 0.725684 0.357655 -1.138104 0.020237 0.005082 0.011613 0.023880 -0.020007 -0.005235 -0.016883 0.097926 0.103283 -0.072984 0.034465 0.038519 10.023399 11.199105 -4.897341 2.524250 11.495772 -2.327585 7.375322 0.000045 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.001975 The total net atomic charge of the unit cell is 0.000001 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= 1046970 The rms potential error without charges in kcal/mol is= 2.22441 The rms potential error with partial charges in kcal/mol is= 0.41995 The RRMSE value at monopole order= 0.18879 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.42681 The RRMSE value at monopole order with cloud penetration is= 0.19188 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.26372 The RRMSE value at dipole order= 0.11856 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.25430 The RRMSE value at dipole order with cloud penetration= 0.11432 ****************************************************** 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.