204 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.139000 0.000000 0.000000 }, { 0.000000 17.804000 0.000000 }, { 0.000000 0.000000 20.010000 }] La 9.828645 13.353000 15.007500 1.912572 La 5.379855 4.451000 5.002500 1.912570 La 0.310355 4.451000 5.002500 1.912571 La 4.759145 13.353000 15.007500 1.912570 H 0.504922 16.739321 13.674834 0.119706 H 3.796042 15.402240 10.747371 0.117978 H 8.173048 16.748223 9.844920 0.115434 H 1.282583 0.087240 11.819907 0.121549 H 0.289975 13.422436 11.177586 0.107958 H 3.232313 15.767222 8.512254 0.100801 H 7.485624 15.548233 11.651823 0.120423 H 1.264333 14.941117 7.657827 0.098007 H 9.969679 13.783857 8.944470 0.100057 H 0.504922 9.966679 16.340166 0.119706 H 3.796042 11.303760 19.267629 0.117978 H 8.173048 9.957777 0.160080 0.115435 H 1.282583 8.814760 18.195093 0.121549 H 0.289975 13.283564 18.837414 0.107958 H 3.232313 10.938778 1.492746 0.100801 H 7.485624 11.157767 18.363177 0.120423 H 1.264333 11.764883 2.347173 0.098007 H 9.969679 12.922143 1.060530 0.100057 H 4.564578 1.064679 3.669834 0.119706 H 1.273458 2.401760 0.742371 0.117978 H 7.035452 1.055777 19.849920 0.115434 H 3.786916 17.716760 1.814907 0.121549 H 4.779525 4.381564 1.172586 0.107959 H 1.837187 2.036778 18.517254 0.100801 H 7.722876 2.255767 1.646823 0.120423 H 3.805167 2.862883 17.662827 0.098007 H 5.238821 4.020143 18.949470 0.100057 H 4.564578 7.837321 6.335166 0.119706 H 1.273458 6.500240 9.262629 0.117978 H 7.035452 7.846223 10.165080 0.115434 H 3.786916 8.989240 8.190093 0.121549 H 4.779525 4.520436 8.832414 0.107958 H 1.837187 6.865222 11.497746 0.100801 H 7.722876 6.646233 8.358177 0.120423 H 3.805167 6.039117 12.352173 0.098007 H 5.238821 4.881857 11.065530 0.100057 H 9.634078 1.064679 6.335166 0.119706 H 6.342958 2.401760 9.262629 0.117978 H 1.965952 1.055777 10.165080 0.115435 H 8.856417 17.716760 8.190093 0.121549 H 9.849025 4.381564 8.832414 0.107958 H 6.906687 2.036778 11.497746 0.100801 H 2.653376 2.255767 8.358177 0.120423 H 8.874667 2.862883 12.352173 0.098007 H 0.169321 4.020143 11.065530 0.100057 H 9.634078 7.837321 3.669834 0.119706 H 6.342958 6.500240 0.742371 0.117978 H 1.965952 7.846223 19.849920 0.115434 H 8.856417 8.989240 1.814907 0.121549 H 9.849025 4.520436 1.172586 0.107959 H 6.906687 6.865222 18.517254 0.100801 H 2.653376 6.646233 1.646823 0.120423 H 8.874667 6.039117 17.662827 0.098007 H 0.169321 4.881857 18.949470 0.100057 H 5.574422 16.739321 16.340166 0.119706 H 8.865542 15.402240 19.267629 0.117978 H 3.103548 16.748223 0.160080 0.115434 H 6.352083 0.087240 18.195093 0.121549 H 5.359475 13.422436 18.837414 0.107959 H 8.301813 15.767222 1.492746 0.100801 H 2.416124 15.548233 18.363177 0.120423 H 6.333833 14.941117 2.347173 0.098007 H 4.900179 13.783857 1.060530 0.100057 H 5.574422 9.966679 13.674834 0.119706 H 8.865542 11.303760 10.747371 0.117978 H 3.103548 9.957777 9.844920 0.115435 H 6.352083 8.814760 11.819907 0.121549 H 5.359475 13.283564 11.177586 0.107958 H 8.301813 10.938778 8.512254 0.100801 H 2.416124 11.157767 11.651823 0.120423 H 6.333833 11.764883 7.657827 0.098006 H 4.900179 12.922143 8.944470 0.100057 C 2.103842 14.380291 11.193594 -0.045083 C 0.019264 16.723297 12.882438 -0.082894 C 2.995061 15.081768 10.399197 -0.115105 C 9.894650 17.428336 10.591293 0.055814 C 8.706359 16.733980 10.607301 -0.182589 C 0.480589 17.422994 11.769882 -0.193974 C 0.892232 13.890681 10.645320 -0.110930 C 2.656418 15.290075 9.064530 -0.094639 C 8.280521 16.028941 11.687841 -0.069579 C 1.471169 14.795124 8.552274 -0.080734 C 0.618479 14.111450 9.314655 -0.087632 C 2.388748 14.193349 12.662328 0.644901 C 2.103842 12.325709 18.821406 -0.045083 C 0.019264 9.982703 17.132562 -0.082894 C 2.995061 11.624232 19.615803 -0.115104 C 9.894650 9.277664 19.423707 0.055814 C 8.706359 9.972020 19.407699 -0.182589 C 0.480589 9.283006 18.245118 -0.193973 C 0.892232 12.815319 19.369680 -0.110930 C 2.656418 11.415925 0.940470 -0.094639 C 8.280521 10.677059 18.327159 -0.069579 C 1.471169 11.910876 1.452726 -0.080734 C 0.618479 12.594550 0.690345 -0.087632 C 2.388748 12.512651 17.352672 0.644901 C 2.965657 3.423709 1.188594 -0.045083 C 5.050236 1.080703 2.877438 -0.082895 C 2.074439 2.722232 0.394197 -0.115104 C 5.313850 0.375664 0.586293 0.055814 C 6.502141 1.070020 0.602301 -0.182589 C 4.588911 0.381006 1.764882 -0.193973 C 4.177268 3.913319 0.640320 -0.110930 C 2.413082 2.513925 19.069530 -0.094639 C 6.927979 1.775059 1.682841 -0.069579 C 3.598331 3.008876 18.557274 -0.080734 C 4.451021 3.692550 19.319655 -0.087632 C 2.680752 3.610651 2.657328 0.644901 C 2.965657 5.478291 8.816406 -0.045083 C 5.050236 7.821297 7.127562 -0.082895 C 2.074439 6.179768 9.610803 -0.115104 C 5.313850 8.526336 9.418707 0.055814 C 6.502141 7.831980 9.402699 -0.182589 C 4.588911 8.520994 8.240118 -0.193973 C 4.177268 4.988681 9.364680 -0.110930 C 2.413082 6.388075 10.945470 -0.094639 C 6.927979 7.126941 8.322159 -0.069579 C 3.598331 5.893124 11.457726 -0.080734 C 4.451021 5.209450 10.695345 -0.087632 C 2.680752 5.291349 7.347672 0.644901 C 8.035157 3.423709 8.816406 -0.045083 C -0.019264 1.080703 7.127562 -0.082895 C 7.143939 2.722232 9.610803 -0.115105 C 0.244350 0.375664 9.418707 0.055814 C 1.432641 1.070020 9.402699 -0.182589 C 9.658411 0.381006 8.240118 -0.193973 C 9.246768 3.913319 9.364680 -0.110930 C 7.482582 2.513925 10.945470 -0.094639 C 1.858479 1.775059 8.322159 -0.069579 C 8.667831 3.008876 11.457726 -0.080734 C 9.520521 3.692550 10.695345 -0.087632 C 7.750252 3.610651 7.347672 0.644901 C 8.035157 5.478291 1.188594 -0.045083 C -0.019264 7.821297 2.877438 -0.082894 C 7.143939 6.179768 0.394197 -0.115105 C 0.244350 8.526336 0.586293 0.055814 C 1.432641 7.831980 0.602301 -0.182589 C 9.658411 8.520994 1.764882 -0.193973 C 9.246768 4.988681 0.640320 -0.110930 C 7.482582 6.388075 19.069530 -0.094639 C 1.858479 7.126941 1.682841 -0.069579 C 8.667831 5.893124 18.557274 -0.080734 C 9.520521 5.209450 19.319655 -0.087632 C 7.750252 5.291349 2.657328 0.644901 C 7.173342 14.380291 18.821406 -0.045083 C 5.088764 16.723297 17.132562 -0.082895 C 8.064561 15.081768 19.615803 -0.115105 C 4.825150 17.428336 19.423707 0.055814 C 3.636859 16.733980 19.407699 -0.182589 C 5.550089 17.422994 18.245118 -0.193974 C 5.961732 13.890681 19.369680 -0.110930 C 7.725918 15.290075 0.940470 -0.094639 C 3.211021 16.028941 18.327159 -0.069579 C 6.540669 14.795124 1.452726 -0.080734 C 5.687979 14.111450 0.690345 -0.087632 C 7.458248 14.193349 17.352672 0.644901 C 7.173342 12.325709 11.193594 -0.045083 C 5.088764 9.982703 12.882438 -0.082894 C 8.064561 11.624232 10.399197 -0.115104 C 4.825150 9.277664 10.591293 0.055814 C 3.636859 9.972020 10.607301 -0.182589 C 5.550089 9.283006 11.769882 -0.193973 C 5.961732 12.815319 10.645320 -0.110930 C 7.725918 11.415925 9.064530 -0.094639 C 3.211021 10.677059 11.687841 -0.069579 C 6.540669 11.910876 8.552274 -0.080734 C 5.687979 12.594550 9.314655 -0.087632 C 7.458248 12.512651 12.662328 0.644901 N 9.025738 16.034282 12.812403 0.345787 N 9.025738 10.671718 17.202597 0.345787 N 6.182762 1.769718 2.807403 0.345787 N 6.182762 7.132282 7.197597 0.345787 N 1.113262 1.769718 7.197597 0.345787 N 1.113262 7.132282 2.807403 0.345787 N 3.956238 16.034282 17.202597 0.345787 N 3.956238 10.671718 12.812403 0.345786 O 8.635386 15.306099 13.868931 -0.641432 O 1.392085 13.915606 13.402698 -0.683128 O 3.564872 14.321538 13.044519 -0.616983 O 8.635386 11.399901 16.146069 -0.641432 O 1.392085 12.790394 16.612302 -0.683128 O 3.564872 12.384462 16.970481 -0.616983 O 6.573114 2.497901 3.863931 -0.641432 O 3.677415 3.888394 3.397698 -0.683128 O 1.504628 3.482462 3.039519 -0.616983 O 6.573114 6.404099 6.141069 -0.641432 O 3.677415 5.013606 6.607302 -0.683128 O 1.504628 5.419538 6.965481 -0.616983 O 1.503614 2.497901 6.141069 -0.641432 O 8.746915 3.888394 6.607302 -0.683128 O 6.574128 3.482462 6.965481 -0.616983 O 1.503614 6.404099 3.863931 -0.641432 O 8.746915 5.013606 3.397698 -0.683128 O 6.574128 5.419538 3.039519 -0.616983 O 3.565886 15.306099 16.146069 -0.641432 O 6.461585 13.915606 16.612302 -0.683128 O 8.634372 14.321538 16.970481 -0.616983 O 3.565886 11.399901 13.868931 -0.641432 O 6.461585 12.790394 13.402698 -0.683128 O 8.634372 12.384462 13.044519 -0.616983 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 La 9.828645 13.353000 15.007500 1.912572 282.001866 0.67677711E+04 0.28696061E+06 30.806490 24.344555 0.971218 1.910717 0.999433 105.953310 298.427501 0.439886 0.328390 -1.243758 0.009833 -0.000001 -0.000000 0.009833 -0.000001 -0.000000 0.160206 -0.031489 -0.192736 -0.177919 0.016378 0.161541 38.909517 37.733225 0.000000 0.000000 26.706484 -12.289662 52.288844 0.066943 2 La 5.379855 4.451000 5.002500 1.912570 282.002274 0.67677830E+04 0.28696125E+06 30.806521 24.344578 0.971215 1.910716 0.999433 105.953374 298.427778 0.439886 0.328390 -1.243757 -0.009833 0.000000 0.000001 0.009833 0.000001 -0.000000 -0.160207 -0.031489 -0.192737 -0.177920 0.016379 0.161542 38.909558 37.733265 -0.000001 0.000000 26.706512 12.289679 52.288896 0.066887 3 La 0.310355 4.451000 5.002500 1.912571 282.002145 0.67677791E+04 0.28696104E+06 30.806511 24.344570 0.971217 1.910717 0.999433 105.953355 298.427689 0.439886 0.328390 -1.243758 -0.009834 -0.000002 -0.000002 0.009834 0.000000 -0.000001 0.160206 -0.031489 -0.192736 -0.177919 0.016378 0.161541 38.909543 37.733256 0.000000 -0.000000 26.706498 -12.289667 52.288875 0.066946 4 La 4.759145 13.353000 15.007500 1.912570 282.002381 0.67677868E+04 0.28696146E+06 30.806534 24.344589 0.971213 1.910716 0.999433 105.953376 298.427836 0.439886 0.328390 -1.243757 0.009832 -0.000000 -0.000000 0.009832 -0.000000 0.000000 -0.160205 -0.031489 -0.192734 -0.177918 0.016378 0.161540 38.909572 37.733282 -0.000001 -0.000002 26.706520 12.289680 52.288914 0.067005 5 H 0.504922 16.739321 13.674834 0.119706 1.333050 0.10103725E+02 0.10474775E+03 1.992069 1.854750 -1.073582 2.377755 0.997038 3.537069 10.048456 0.462724 1.276793 -0.712074 0.031976 0.005136 0.033917 0.046896 0.015121 0.010890 -0.000511 0.029182 0.013003 -0.024035 0.000135 0.023901 2.062193 1.896228 -0.024331 0.519011 1.648186 -0.110082 2.642165 0.002129 6 H 3.796042 15.402240 10.747371 0.117978 1.102655 0.81294035E+01 0.79555744E+02 1.720891 1.637322 -0.915429 2.445689 0.998902 3.350049 9.146669 0.506119 1.236632 -0.720178 0.033222 0.012305 0.012516 0.037574 0.012237 0.000987 -0.001953 0.018512 -0.003935 -0.015036 -0.000963 0.015999 1.749464 2.200725 0.176173 0.260553 1.529846 0.025605 1.517821 0.000329 7 H 8.173048 16.748223 9.844920 0.115434 1.091680 0.82568728E+01 0.81071350E+02 1.705243 1.647186 -0.886426 2.460031 0.998732 3.369264 9.197055 0.506236 1.232257 -0.721232 -0.019078 0.001871 -0.032173 0.037451 0.011087 0.009309 -0.005963 0.015991 0.014518 -0.019926 0.004590 0.015336 1.711107 1.667365 0.031834 0.256479 1.523479 -0.214108 1.942478 0.001361 8 H 1.282583 0.087240 11.819907 0.121549 1.110926 0.84153709E+01 0.82995107E+02 1.728407 1.666689 -0.895900 2.459490 0.998793 3.332811 9.108369 0.501718 1.237848 -0.720644 0.033853 0.017763 -0.000906 0.038241 0.012404 0.009082 -0.006118 0.015266 0.012984 -0.020665 0.005252 0.015413 1.737096 1.918219 0.343552 -0.035496 1.717439 -0.156740 1.575630 0.001746 9 H 0.289975 13.422436 11.177586 0.107958 1.036409 0.76488826E+01 0.75555983E+02 1.787617 1.689608 -1.427039 2.196514 0.992634 3.956918 11.761466 0.443027 1.399604 -0.681280 -0.026187 -0.016159 0.020616 0.037039 0.007280 0.000278 -0.004848 0.006312 -0.002179 -0.009634 0.000653 0.008981 1.838299 2.040314 0.377285 -0.318508 1.724453 -0.263818 1.750130 -0.000085 10 H 3.232313 15.767222 8.512254 0.100801 1.201984 0.87703964E+01 0.86409619E+02 1.743870 1.640552 -0.799512 2.488122 0.999502 3.279628 8.632886 0.540221 1.150780 -0.742270 0.021994 0.019401 -0.022736 0.037109 0.012646 0.003473 -0.007890 0.021332 0.031038 -0.023886 0.011345 0.012541 1.778064 1.826174 0.282624 -0.351351 1.731405 -0.365508 1.776612 0.000585 11 H 7.485624 15.548233 11.651823 0.120423 1.142198 0.81386924E+01 0.80485858E+02 1.828897 1.684219 -1.080375 2.375013 0.996561 3.539783 10.044509 0.473879 1.306994 -0.703078 -0.038297 -0.022896 -0.006807 0.045135 0.013071 0.010067 -0.008584 0.025025 0.020292 -0.025890 0.007113 0.018777 1.917340 2.341931 0.631584 -0.039895 1.935096 -0.087060 1.474992 0.001646 12 H 1.264333 14.941117 7.657827 0.098007 1.227564 0.90262274E+01 0.89626653E+02 1.776086 1.670329 -0.761286 2.505759 0.999637 3.300463 8.739168 0.532165 1.159122 -0.740477 -0.010278 0.005813 -0.033916 0.035913 0.014637 0.003346 -0.004308 0.017663 0.030600 -0.023071 0.010625 0.012446 1.804062 1.480707 -0.035182 0.194205 1.499179 -0.214171 2.432299 0.000622 13 H 9.969679 13.783857 8.944470 0.100057 1.170981 0.85970156E+01 0.85299649E+02 1.784030 1.676248 -0.933195 2.424389 0.998388 3.486269 9.578256 0.503670 1.225632 -0.721931 -0.029635 -0.008907 -0.015621 0.034664 0.007678 0.005575 -0.005778 0.013854 0.032566 -0.017780 0.004127 0.013653 1.820032 2.266984 0.424450 0.308259 1.625352 0.116746 1.567759 0.000331 14 H 0.504922 9.966679 16.340166 0.119706 1.333050 0.10103723E+02 0.10474774E+03 1.992070 1.854751 -1.073581 2.377755 0.997038 3.537069 10.048462 0.462724 1.276795 -0.712074 0.031976 -0.005136 -0.033917 0.046896 -0.015121 -0.010890 -0.000511 0.029182 0.013003 -0.024036 0.000135 0.023901 2.062194 1.896229 0.024331 -0.519011 1.648187 -0.110082 2.642167 0.002129 15 H 3.796042 11.303760 19.267629 0.117978 1.102657 0.81294276E+01 0.79556048E+02 1.720894 1.637325 -0.915431 2.445688 0.998902 3.350054 9.146690 0.506118 1.236633 -0.720178 0.033222 -0.012305 -0.012516 0.037574 -0.012237 -0.000987 -0.001953 0.018512 -0.003935 -0.015036 -0.000963 0.015999 1.749467 2.200729 -0.176174 -0.260553 1.529849 0.025605 1.517824 0.000329 16 H 8.173048 9.957777 0.160080 0.115435 1.091681 0.82568836E+01 0.81071483E+02 1.705244 1.647187 -0.886427 2.460031 0.998732 3.369266 9.197062 0.506236 1.232256 -0.721232 -0.019078 -0.001871 0.032173 0.037451 -0.011087 -0.009310 -0.005963 0.015991 0.014518 -0.019926 0.004590 0.015336 1.711108 1.667366 -0.031834 -0.256479 1.523480 -0.214108 1.942479 0.001361 17 H 1.282583 8.814760 18.195093 0.121549 1.110926 0.84153694E+01 0.82995086E+02 1.728407 1.666689 -0.895899 2.459490 0.998793 3.332811 9.108368 0.501718 1.237848 -0.720644 0.033853 -0.017763 0.000906 0.038241 -0.012404 -0.009082 -0.006118 0.015266 0.012984 -0.020665 0.005252 0.015413 1.737096 1.918219 -0.343552 0.035497 1.717439 -0.156740 1.575630 0.001746 18 H 0.289975 13.283564 18.837414 0.107958 1.036409 0.76488868E+01 0.75556032E+02 1.787617 1.689608 -1.427039 2.196513 0.992634 3.956919 11.761468 0.443027 1.399603 -0.681280 -0.026187 0.016159 -0.020616 0.037039 -0.007280 -0.000278 -0.004848 0.006312 -0.002179 -0.009634 0.000653 0.008981 1.838299 2.040314 -0.377286 0.318508 1.724453 -0.263818 1.750130 -0.000085 19 H 3.232313 10.938778 1.492746 0.100801 1.201982 0.87703787E+01 0.86409384E+02 1.743866 1.640549 -0.799514 2.488121 0.999502 3.279626 8.632872 0.540222 1.150778 -0.742271 0.021994 -0.019401 0.022736 0.037110 -0.012646 -0.003473 -0.007890 0.021332 0.031038 -0.023886 0.011345 0.012541 1.778060 1.826170 -0.282623 0.351349 1.731402 -0.365507 1.776609 0.000585 20 H 7.485624 11.157767 18.363177 0.120423 1.142198 0.81386912E+01 0.80485850E+02 1.828897 1.684219 -1.080373 2.375013 0.996561 3.539783 10.044512 0.473879 1.306995 -0.703078 -0.038297 0.022896 0.006807 0.045135 -0.013071 -0.010067 -0.008584 0.025024 0.020292 -0.025890 0.007113 0.018777 1.917340 2.341932 -0.631584 0.039895 1.935097 -0.087060 1.474993 0.001646 21 H 1.264333 11.764883 2.347173 0.098007 1.227561 0.90261994E+01 0.89626286E+02 1.776081 1.670325 -0.761286 2.505760 0.999637 3.300459 8.739147 0.532166 1.159120 -0.740478 -0.010278 -0.005813 0.033916 0.035913 -0.014637 -0.003347 -0.004308 0.017663 0.030599 -0.023070 0.010624 0.012446 1.804057 1.480703 0.035182 -0.194205 1.499176 -0.214170 2.432292 0.000622 22 H 9.969679 12.922143 1.060530 0.100057 1.170981 0.85970133E+01 0.85299601E+02 1.784028 1.676246 -0.933196 2.424389 0.998388 3.486268 9.578245 0.503672 1.225630 -0.721931 -0.029635 0.008907 0.015621 0.034664 -0.007678 -0.005575 -0.005778 0.013854 0.032566 -0.017780 0.004127 0.013653 1.820030 2.266982 -0.424450 -0.308259 1.625350 0.116746 1.567758 0.000331 23 H 4.564578 1.064679 3.669834 0.119706 1.333052 0.10103748E+02 0.10474810E+03 1.992075 1.854755 -1.073581 2.377755 0.997038 3.537073 10.048487 0.462722 1.276797 -0.712073 -0.031976 -0.005136 0.033917 0.046896 0.015121 -0.010890 0.000511 0.029182 0.013003 -0.024036 0.000135 0.023901 2.062200 1.896234 -0.024331 -0.519013 1.648191 0.110082 2.642174 0.002129 24 H 1.273458 2.401760 0.742371 0.117978 1.102657 0.81294225E+01 0.79555984E+02 1.720894 1.637324 -0.915430 2.445688 0.998902 3.350053 9.146686 0.506118 1.236633 -0.720178 -0.033222 -0.012305 0.012516 0.037574 0.012237 -0.000987 0.001953 0.018512 -0.003935 -0.015036 -0.000963 0.015999 1.749467 2.200729 0.176174 -0.260553 1.529848 -0.025605 1.517823 0.000329 25 H 7.035452 1.055777 19.849920 0.115434 1.091681 0.82568794E+01 0.81071425E+02 1.705243 1.647187 -0.886427 2.460031 0.998732 3.369265 9.197056 0.506236 1.232256 -0.721232 0.019078 -0.001871 -0.032173 0.037451 0.011087 -0.009310 0.005963 0.015991 0.014518 -0.019926 0.004590 0.015336 1.711107 1.667365 0.031834 -0.256479 1.523480 0.214108 1.942478 0.001361 26 H 3.786916 17.716760 1.814907 0.121549 1.110926 0.84153705E+01 0.82995101E+02 1.728407 1.666690 -0.895899 2.459490 0.998793 3.332810 9.108366 0.501718 1.237848 -0.720644 -0.033853 -0.017763 -0.000906 0.038241 0.012404 -0.009082 0.006118 0.015266 0.012984 -0.020665 0.005252 0.015413 1.737096 1.918219 0.343551 0.035497 1.717439 0.156740 1.575630 0.001746 27 H 4.779525 4.381564 1.172586 0.107959 1.036408 0.76488791E+01 0.75555940E+02 1.787617 1.689607 -1.427039 2.196514 0.992634 3.956917 11.761463 0.443027 1.399604 -0.681280 0.026187 0.016159 0.020616 0.037039 0.007280 -0.000278 0.004848 0.006312 -0.002179 -0.009634 0.000653 0.008981 1.838298 2.040313 0.377285 0.318508 1.724452 0.263818 1.750129 -0.000085 28 H 1.837187 2.036778 18.517254 0.100801 1.201981 0.87703658E+01 0.86409214E+02 1.743864 1.640547 -0.799513 2.488121 0.999502 3.279624 8.632861 0.540223 1.150777 -0.742271 -0.021995 -0.019401 -0.022736 0.037110 0.012646 -0.003473 0.007890 0.021332 0.031038 -0.023886 0.011345 0.012541 1.778058 1.826167 0.282622 0.351349 1.731400 0.365506 1.776606 0.000585 29 H 7.722876 2.255767 1.646823 0.120423 1.142199 0.81387008E+01 0.80485974E+02 1.828899 1.684221 -1.080375 2.375013 0.996561 3.539785 10.044522 0.473878 1.306996 -0.703078 0.038297 0.022896 -0.006807 0.045135 0.013071 -0.010067 0.008584 0.025024 0.020292 -0.025890 0.007113 0.018777 1.917342 2.341934 0.631585 0.039895 1.935098 0.087060 1.474994 0.001646 30 H 3.805167 2.862883 17.662827 0.098007 1.227565 0.90262389E+01 0.89626788E+02 1.776086 1.670330 -0.761287 2.505759 0.999637 3.300465 8.739172 0.532165 1.159121 -0.740477 0.010278 -0.005813 -0.033916 0.035913 0.014637 -0.003347 0.004308 0.017663 0.030599 -0.023071 0.010624 0.012446 1.804062 1.480707 -0.035182 -0.194206 1.499179 0.214171 2.432301 0.000622 31 H 5.238821 4.020143 18.949470 0.100057 1.170980 0.85970036E+01 0.85299483E+02 1.784028 1.676246 -0.933195 2.424390 0.998388 3.486266 9.578239 0.503671 1.225630 -0.721931 0.029635 0.008907 -0.015621 0.034664 0.007678 -0.005575 0.005778 0.013854 0.032566 -0.017780 0.004127 0.013653 1.820029 2.266980 0.424449 -0.308259 1.625350 -0.116746 1.567757 0.000331 32 H 4.564578 7.837321 6.335166 0.119706 1.333050 0.10103722E+02 0.10474775E+03 1.992071 1.854752 -1.073580 2.377756 0.997038 3.537069 10.048468 0.462723 1.276796 -0.712074 -0.031976 0.005136 -0.033918 0.046896 -0.015121 0.010890 0.000511 0.029182 0.013003 -0.024036 0.000135 0.023901 2.062196 1.896231 0.024331 0.519011 1.648188 0.110082 2.642169 0.002129 33 H 1.273458 6.500240 9.262629 0.117978 1.102657 0.81294265E+01 0.79556030E+02 1.720894 1.637324 -0.915431 2.445688 0.998902 3.350054 9.146688 0.506119 1.236632 -0.720178 -0.033222 0.012305 -0.012516 0.037574 -0.012237 0.000987 0.001953 0.018512 -0.003935 -0.015036 -0.000963 0.015999 1.749467 2.200729 -0.176174 0.260553 1.529848 -0.025605 1.517823 0.000329 34 H 7.035452 7.846223 10.165080 0.115434 1.091681 0.82568796E+01 0.81071441E+02 1.705245 1.647188 -0.886426 2.460031 0.998732 3.369265 9.197062 0.506236 1.232258 -0.721232 0.019078 0.001871 0.032173 0.037451 -0.011087 0.009309 0.005963 0.015991 0.014518 -0.019926 0.004590 0.015336 1.711109 1.667367 -0.031834 0.256479 1.523481 0.214108 1.942479 0.001361 35 H 3.786916 8.989240 8.190093 0.121549 1.110928 0.84153832E+01 0.82995267E+02 1.728409 1.666691 -0.895899 2.459490 0.998793 3.332812 9.108377 0.501717 1.237849 -0.720643 -0.033853 0.017763 0.000906 0.038241 -0.012404 0.009082 0.006118 0.015266 0.012984 -0.020665 0.005252 0.015413 1.737098 1.918222 -0.343552 -0.035497 1.717441 0.156740 1.575632 0.001746 36 H 4.779525 4.520436 8.832414 0.107958 1.036409 0.76488850E+01 0.75556007E+02 1.787617 1.689608 -1.427039 2.196514 0.992634 3.956918 11.761463 0.443027 1.399603 -0.681280 0.026187 -0.016159 -0.020616 0.037039 -0.007280 0.000278 0.004848 0.006312 -0.002179 -0.009634 0.000653 0.008980 1.838299 2.040313 -0.377285 -0.318508 1.724453 0.263818 1.750130 -0.000085 37 H 1.837187 6.865222 11.497746 0.100801 1.201984 0.87703926E+01 0.86409560E+02 1.743868 1.640551 -0.799514 2.488121 0.999502 3.279628 8.632881 0.540221 1.150778 -0.742271 -0.021994 0.019401 0.022736 0.037110 -0.012646 0.003473 0.007890 0.021332 0.031038 -0.023886 0.011345 0.012541 1.778062 1.826172 -0.282623 -0.351350 1.731404 0.365508 1.776611 0.000585 38 H 7.722876 6.646233 8.358177 0.120423 1.142198 0.81386929E+01 0.80485869E+02 1.828897 1.684219 -1.080374 2.375013 0.996561 3.539783 10.044511 0.473879 1.306995 -0.703078 0.038297 -0.022896 0.006807 0.045135 -0.013071 0.010067 0.008584 0.025024 0.020292 -0.025890 0.007113 0.018777 1.917340 2.341932 -0.631584 -0.039895 1.935096 0.087060 1.474993 0.001646 39 H 3.805167 6.039117 12.352173 0.098007 1.227564 0.90262275E+01 0.89626653E+02 1.776086 1.670329 -0.761285 2.505760 0.999637 3.300463 8.739168 0.532165 1.159122 -0.740477 0.010278 0.005813 0.033916 0.035913 -0.014637 0.003346 0.004308 0.017663 0.030600 -0.023070 0.010625 0.012446 1.804062 1.480707 0.035182 0.194205 1.499179 0.214171 2.432300 0.000622 40 H 5.238821 4.881857 11.065530 0.100057 1.170982 0.85970227E+01 0.85299725E+02 1.784030 1.676248 -0.933196 2.424389 0.998388 3.486270 9.578255 0.503671 1.225631 -0.721931 0.029635 -0.008907 0.015621 0.034664 -0.007678 0.005575 0.005778 0.013854 0.032566 -0.017780 0.004127 0.013653 1.820032 2.266984 -0.424450 0.308259 1.625352 -0.116746 1.567759 0.000331 41 H 9.634078 1.064679 6.335166 0.119706 1.333051 0.10103730E+02 0.10474783E+03 1.992071 1.854751 -1.073581 2.377755 0.997038 3.537070 10.048465 0.462724 1.276794 -0.712074 -0.031976 -0.005136 -0.033917 0.046896 0.015121 0.010890 -0.000511 0.029182 0.013003 -0.024036 0.000135 0.023901 2.062195 1.896230 -0.024331 0.519011 1.648188 -0.110082 2.642167 0.002129 42 H 6.342958 2.401760 9.262629 0.117978 1.102655 0.81294077E+01 0.79555797E+02 1.720892 1.637322 -0.915429 2.445689 0.998902 3.350050 9.146673 0.506119 1.236632 -0.720178 -0.033222 -0.012305 -0.012516 0.037574 0.012237 0.000987 -0.001953 0.018512 -0.003935 -0.015036 -0.000963 0.015999 1.749465 2.200725 0.176173 0.260552 1.529847 0.025605 1.517822 0.000329 43 H 1.965952 1.055777 10.165080 0.115435 1.091679 0.82568634E+01 0.81071230E+02 1.705242 1.647185 -0.886425 2.460032 0.998732 3.369262 9.197046 0.506237 1.232256 -0.721232 0.019078 -0.001871 0.032173 0.037451 0.011087 0.009309 -0.005963 0.015991 0.014518 -0.019925 0.004590 0.015336 1.711106 1.667364 0.031834 0.256479 1.523478 -0.214108 1.942476 0.001361 44 H 8.856417 17.716760 8.190093 0.121549 1.110927 0.84153753E+01 0.82995164E+02 1.728408 1.666690 -0.895899 2.459490 0.998793 3.332812 9.108374 0.501718 1.237849 -0.720643 -0.033853 -0.017763 0.000906 0.038241 0.012404 0.009082 -0.006118 0.015266 0.012984 -0.020665 0.005252 0.015413 1.737097 1.918220 0.343552 -0.035497 1.717440 -0.156740 1.575631 0.001746 45 H 9.849025 4.381564 8.832414 0.107958 1.036409 0.76488823E+01 0.75555980E+02 1.787617 1.689608 -1.427039 2.196514 0.992634 3.956918 11.761466 0.443027 1.399604 -0.681280 0.026187 0.016159 -0.020616 0.037039 0.007280 0.000278 -0.004848 0.006312 -0.002179 -0.009634 0.000653 0.008981 1.838299 2.040314 0.377285 -0.318508 1.724453 -0.263818 1.750130 -0.000085 46 H 6.906687 2.036778 11.497746 0.100801 1.201981 0.87703630E+01 0.86409179E+02 1.743864 1.640547 -0.799513 2.488121 0.999502 3.279623 8.632858 0.540223 1.150777 -0.742271 -0.021995 -0.019401 0.022736 0.037110 0.012646 0.003473 -0.007890 0.021332 0.031038 -0.023886 0.011345 0.012541 1.778058 1.826167 0.282622 -0.351349 1.731400 -0.365506 1.776606 0.000585 47 H 2.653376 2.255767 8.358177 0.120423 1.142198 0.81386881E+01 0.80485806E+02 1.828896 1.684219 -1.080373 2.375014 0.996561 3.539782 10.044506 0.473879 1.306995 -0.703078 0.038297 0.022896 0.006807 0.045135 0.013071 0.010067 -0.008584 0.025025 0.020292 -0.025890 0.007113 0.018777 1.917339 2.341931 0.631584 -0.039895 1.935096 -0.087060 1.474992 0.001646 48 H 8.874667 2.862883 12.352173 0.098007 1.227556 0.90261511E+01 0.89625656E+02 1.776074 1.670319 -0.761285 2.505760 0.999637 3.300453 8.739114 0.532168 1.159117 -0.740478 0.010278 -0.005813 0.033917 0.035913 0.014637 0.003346 -0.004308 0.017663 0.030600 -0.023070 0.010625 0.012446 1.804049 1.480698 -0.035182 0.194203 1.499170 -0.214168 2.432280 0.000622 49 H 0.169321 4.020143 11.065530 0.100057 1.170982 0.85970275E+01 0.85299808E+02 1.784033 1.676250 -0.933196 2.424389 0.998388 3.486271 9.578268 0.503670 1.225633 -0.721931 0.029635 0.008907 0.015621 0.034664 0.007678 0.005575 -0.005778 0.013855 0.032566 -0.017780 0.004127 0.013653 1.820034 2.266988 0.424451 0.308260 1.625354 0.116747 1.567761 0.000331 50 H 9.634078 7.837321 3.669834 0.119706 1.333048 0.10103705E+02 0.10474749E+03 1.992067 1.854748 -1.073581 2.377755 0.997038 3.537066 10.048444 0.462725 1.276793 -0.712074 -0.031976 0.005136 0.033917 0.046896 -0.015121 -0.010890 -0.000511 0.029182 0.013003 -0.024035 0.000135 0.023901 2.062191 1.896226 0.024331 -0.519010 1.648185 -0.110082 2.642161 0.002129 51 H 6.342958 6.500240 0.742371 0.117978 1.102656 0.81294117E+01 0.79555844E+02 1.720892 1.637322 -0.915429 2.445689 0.998902 3.350051 9.146675 0.506119 1.236632 -0.720178 -0.033222 0.012305 0.012516 0.037574 -0.012237 -0.000987 -0.001953 0.018512 -0.003935 -0.015036 -0.000963 0.015999 1.749465 2.200725 -0.176173 -0.260552 1.529847 0.025605 1.517822 0.000329 52 H 1.965952 7.846223 19.849920 0.115434 1.091681 0.82568781E+01 0.81071417E+02 1.705244 1.647187 -0.886426 2.460031 0.998732 3.369265 9.197059 0.506236 1.232257 -0.721232 0.019078 0.001871 -0.032173 0.037451 -0.011087 -0.009309 -0.005963 0.015991 0.014518 -0.019925 0.004590 0.015336 1.711108 1.667366 -0.031834 -0.256479 1.523480 -0.214108 1.942478 0.001361 53 H 8.856417 8.989240 1.814907 0.121549 1.110926 0.84153688E+01 0.82995069E+02 1.728406 1.666688 -0.895900 2.459490 0.998793 3.332811 9.108364 0.501718 1.237847 -0.720644 -0.033853 0.017763 -0.000906 0.038241 -0.012404 -0.009082 -0.006118 0.015266 0.012984 -0.020665 0.005252 0.015413 1.737095 1.918218 -0.343551 0.035496 1.717438 -0.156740 1.575629 0.001746 54 H 9.849025 4.520436 1.172586 0.107959 1.036408 0.76488787E+01 0.75555935E+02 1.787616 1.689607 -1.427038 2.196514 0.992634 3.956917 11.761462 0.443027 1.399604 -0.681280 0.026187 -0.016159 0.020616 0.037039 -0.007280 -0.000278 -0.004848 0.006312 -0.002179 -0.009634 0.000653 0.008981 1.838298 2.040313 -0.377285 0.318508 1.724452 -0.263818 1.750129 -0.000085 55 H 6.906687 6.865222 18.517254 0.100801 1.201985 0.87704002E+01 0.86409652E+02 1.743869 1.640551 -0.799515 2.488120 0.999502 3.279629 8.632884 0.540221 1.150778 -0.742271 -0.021994 0.019401 -0.022736 0.037110 -0.012646 -0.003473 -0.007890 0.021332 0.031038 -0.023886 0.011345 0.012541 1.778063 1.826173 -0.282624 0.351350 1.731405 -0.365508 1.776612 0.000585 56 H 2.653376 6.646233 1.646823 0.120423 1.142197 0.81386860E+01 0.80485776E+02 1.828896 1.684218 -1.080374 2.375013 0.996561 3.539781 10.044501 0.473879 1.306994 -0.703078 0.038297 -0.022896 -0.006807 0.045135 -0.013071 -0.010067 -0.008584 0.025025 0.020292 -0.025890 0.007113 0.018777 1.917339 2.341930 -0.631583 0.039895 1.935095 -0.087060 1.474992 0.001646 57 H 8.874667 6.039117 17.662827 0.098007 1.227562 0.90262052E+01 0.89626354E+02 1.776082 1.670326 -0.761285 2.505760 0.999637 3.300460 8.739149 0.532166 1.159120 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1.720893 1.637323 -0.915430 2.445688 0.998902 3.350052 9.146681 0.506119 1.236632 -0.720178 0.033222 0.012305 -0.012516 0.037574 0.012237 -0.000987 0.001953 0.018512 -0.003935 -0.015036 -0.000963 0.015999 1.749466 2.200727 0.176174 -0.260553 1.529847 -0.025605 1.517823 0.000329 61 H 3.103548 16.748223 0.160080 0.115434 1.091681 0.82568795E+01 0.81071435E+02 1.705244 1.647187 -0.886426 2.460031 0.998732 3.369265 9.197060 0.506236 1.232257 -0.721232 -0.019078 0.001871 0.032173 0.037451 0.011087 -0.009310 0.005963 0.015991 0.014518 -0.019926 0.004590 0.015336 1.711108 1.667366 0.031834 -0.256479 1.523480 0.214108 1.942479 0.001361 62 H 6.352083 0.087240 18.195093 0.121549 1.110925 0.84153522E+01 0.82994858E+02 1.728404 1.666686 -0.895899 2.459490 0.998793 3.332808 9.108351 0.501719 1.237846 -0.720644 0.033853 0.017763 0.000906 0.038241 0.012404 -0.009082 0.006118 0.015266 0.012984 -0.020665 0.005252 0.015413 1.737093 1.918215 0.343550 0.035496 1.717436 0.156740 1.575627 0.001746 63 H 5.359475 13.422436 18.837414 0.107959 1.036409 0.76488810E+01 0.75555961E+02 1.787616 1.689607 -1.427039 2.196514 0.992634 3.956917 11.761461 0.443027 1.399603 -0.681280 -0.026187 -0.016159 -0.020616 0.037039 0.007280 -0.000278 0.004849 0.006312 -0.002179 -0.009634 0.000654 0.008981 1.838298 2.040313 0.377285 0.318508 1.724452 0.263818 1.750129 -0.000085 64 H 8.301813 15.767222 1.492746 0.100801 1.201981 0.87703633E+01 0.86409188E+02 1.743864 1.640547 -0.799513 2.488122 0.999502 3.279623 8.632860 0.540222 1.150777 -0.742271 0.021995 0.019401 0.022736 0.037110 0.012646 -0.003473 0.007890 0.021332 0.031038 -0.023886 0.011345 0.012541 1.778058 1.826168 0.282622 0.351349 1.731400 0.365506 1.776607 0.000585 65 H 2.416124 15.548233 18.363177 0.120423 1.142199 0.81386972E+01 0.80485920E+02 1.828897 1.684220 -1.080375 2.375013 0.996561 3.539784 10.044514 0.473879 1.306995 -0.703078 -0.038297 -0.022896 0.006807 0.045135 0.013071 -0.010067 0.008584 0.025025 0.020292 -0.025890 0.007113 0.018777 1.917341 2.341932 0.631584 0.039895 1.935097 0.087060 1.474993 0.001646 66 H 6.333833 14.941117 2.347173 0.098007 1.227564 0.90262318E+01 0.89626717E+02 1.776087 1.670331 -0.761284 2.505761 0.999637 3.300463 8.739172 0.532164 1.159123 -0.740477 -0.010278 0.005813 0.033916 0.035913 0.014637 -0.003346 0.004308 0.017663 0.030599 -0.023070 0.010624 0.012446 1.804063 1.480708 -0.035182 -0.194206 1.499180 0.214171 2.432302 0.000622 67 H 4.900179 13.783857 1.060530 0.100057 1.170980 0.85970103E+01 0.85299577E+02 1.784029 1.676247 -0.933194 2.424390 0.998388 3.486268 9.578250 0.503671 1.225631 -0.721931 -0.029635 -0.008907 0.015621 0.034664 0.007678 -0.005575 0.005778 0.013855 0.032566 -0.017780 0.004127 0.013653 1.820031 2.266983 0.424450 -0.308259 1.625351 -0.116746 1.567758 0.000331 68 H 5.574422 9.966679 13.674834 0.119706 1.333051 0.10103731E+02 0.10474786E+03 1.992072 1.854753 -1.073580 2.377756 0.997038 3.537070 10.048471 0.462723 1.276796 -0.712074 0.031976 -0.005136 0.033917 0.046896 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0.81386852E+01 0.80485771E+02 1.828896 1.684218 -1.080373 2.375013 0.996561 3.539781 10.044503 0.473879 1.306995 -0.703078 -0.038297 0.022896 -0.006807 0.045135 -0.013071 0.010067 0.008584 0.025024 0.020292 -0.025890 0.007113 0.018777 1.917339 2.341930 -0.631584 -0.039895 1.935095 0.087060 1.474992 0.001646 75 H 6.333833 11.764883 7.657827 0.098006 1.227570 0.90262781E+01 0.89627296E+02 1.776093 1.670335 -0.761288 2.505758 0.999637 3.300470 8.739198 0.532163 1.159124 -0.740477 -0.010278 -0.005813 -0.033916 0.035913 -0.014637 0.003346 0.004308 0.017663 0.030599 -0.023070 0.010624 0.012446 1.804069 1.480712 0.035182 0.194207 1.499184 0.214172 2.432311 0.000622 76 H 4.900179 12.922143 8.944470 0.100057 1.170979 0.85970017E+01 0.85299494E+02 1.784030 1.676248 -0.933192 2.424391 0.998388 3.486267 9.578256 0.503670 1.225634 -0.721930 -0.029635 0.008907 -0.015621 0.034664 -0.007678 0.005575 0.005778 0.013854 0.032566 -0.017780 0.004127 0.013653 1.820032 2.266985 -0.424450 0.308259 1.625352 -0.116746 1.567759 0.000331 77 C 2.103842 14.380291 11.193594 -0.045083 34.888904 0.48054394E+03 0.11530302E+05 9.279547 7.327350 -0.016076 1.994970 0.999223 28.070329 80.296956 0.609265 0.418979 -1.067520 -0.013105 0.015123 -0.056089 0.059552 -0.007272 -0.000276 -0.003733 0.037996 -0.010744 -0.019426 -0.002714 0.022140 10.478358 10.649993 1.385898 1.482935 6.741706 -2.510627 14.043375 0.001434 78 C 0.019264 16.723297 12.882438 -0.082894 30.559394 0.40016350E+03 0.92605690E+04 8.611067 6.749227 0.073361 2.006256 0.999417 28.822525 83.548721 0.620018 0.426876 -1.052403 -0.006735 -0.019986 -0.013836 0.025224 0.007098 0.023573 -0.000185 0.074257 0.037812 -0.044220 -0.003134 0.047354 9.966254 8.600823 2.551403 -0.424489 8.811443 -4.178316 12.486497 0.027010 79 C 2.995061 15.081768 10.399197 -0.115105 29.733901 0.43713504E+03 0.10330824E+05 8.412634 7.071617 0.088795 2.003218 0.999599 29.560101 86.282028 0.604135 0.428996 -1.052252 -0.019785 -0.006148 -0.007920 0.022181 -0.001730 0.010223 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31.223277 92.457725 0.593766 0.426145 -1.053233 0.000634 -0.015172 -0.010846 0.018661 0.032898 0.010054 -0.016173 0.035704 -0.064947 -0.043328 -0.004928 0.048256 10.840587 8.001380 1.728292 -0.297802 9.721295 -5.677650 14.799087 0.050474 83 C 0.892232 13.890681 10.645320 -0.110930 31.024535 0.47118748E+03 0.11393746E+05 8.805045 7.441245 -0.259231 1.891309 0.998285 30.405243 91.001477 0.574784 0.440685 -1.040859 0.012261 0.029825 -0.011655 0.034289 0.001915 -0.022345 -0.005075 -0.012312 -0.043281 -0.030543 0.010471 0.020072 9.393703 10.555399 1.752688 1.483170 6.561284 -1.513494 11.064426 0.000594 84 C 2.656418 15.290075 9.064530 -0.094639 28.304657 0.41510266E+03 0.96552818E+04 8.047559 6.817624 0.186094 2.035484 0.999803 28.863714 82.771739 0.627126 0.419896 -1.061066 -0.025607 -0.004986 0.026298 0.037043 0.017484 -0.010612 -0.022864 0.027172 0.018121 -0.033088 -0.001673 0.034762 8.416719 9.097222 1.404856 0.853935 6.422377 -1.980155 9.730558 0.000568 85 C 8.280521 16.028941 11.687841 -0.069579 30.659786 0.38855699E+03 0.89108382E+04 8.625061 6.650000 0.201439 2.060200 0.999177 28.085382 80.593590 0.625781 0.426796 -1.054249 0.022791 -0.010483 0.022491 0.033693 0.031533 0.006414 -0.008504 0.024066 0.015690 -0.038931 0.007786 0.031145 10.099955 9.244618 3.238348 -0.575356 9.316898 -4.359595 11.738349 0.025793 86 C 1.471169 14.795124 8.552274 -0.080734 26.907740 0.38655296E+03 0.88575143E+04 7.824822 6.607295 0.089944 2.010087 0.999732 28.544576 82.000801 0.631151 0.423516 -1.055797 -0.000507 0.011251 0.031013 0.032995 0.000822 0.014418 -0.006995 0.009783 0.082520 -0.020772 -0.012532 0.033304 8.140874 8.835705 2.030373 0.177418 6.295323 -1.700382 9.291594 0.001061 87 C 0.618479 14.111450 9.314655 -0.087632 27.651949 0.39343363E+03 0.90735803E+04 8.005092 6.689339 0.019635 1.988873 0.999462 28.828310 83.640931 0.622691 0.426507 -1.051786 0.014209 0.021669 0.017456 0.031244 0.003557 0.020998 0.005332 0.017644 0.005208 -0.016850 -0.010260 0.027110 8.412444 9.027280 2.352538 0.228832 6.475455 -1.668310 9.734598 0.001043 88 C 2.388748 14.193349 12.662328 0.644901 23.223950 0.25015496E+03 0.52206383E+04 7.648593 5.734683 -0.366283 1.936916 0.998786 22.751592 65.580095 0.595320 0.492993 -1.000981 0.007275 -0.004842 0.079899 0.080375 -0.005422 -0.014343 0.029847 -0.132240 -0.200275 -0.076013 -0.029127 0.105140 8.903740 11.178845 -0.193685 0.890504 4.802688 -1.285568 10.729689 0.001644 89 C 2.103842 12.325709 18.821406 -0.045083 34.888894 0.48054378E+03 0.11530297E+05 9.279545 7.327348 -0.016076 1.994970 0.999223 28.070324 80.296938 0.609265 0.418979 -1.067520 -0.013105 -0.015123 0.056089 0.059552 0.007273 0.000276 -0.003733 0.037997 -0.010744 -0.019426 -0.002714 0.022140 10.478356 10.649993 -1.385899 -1.482933 6.741705 -2.510626 14.043369 0.001434 90 C 0.019264 9.982703 17.132562 -0.082894 30.559396 0.40016355E+03 0.92605705E+04 8.611067 6.749228 0.073363 2.006257 0.999417 28.822525 83.548728 0.620018 0.426876 -1.052403 -0.006735 0.019986 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-0.366283 1.936916 0.998786 22.751592 65.580090 0.595320 0.492993 -1.000981 0.007275 0.004842 0.079899 0.080375 0.005422 -0.014343 -0.029847 -0.132240 -0.200275 -0.076013 -0.029127 0.105140 8.903740 11.178844 0.193685 0.890503 4.802688 1.285568 10.729687 0.001643 173 N 9.025738 16.034282 12.812403 0.345787 21.946156 0.25027315E+03 0.50530775E+04 6.567037 5.123225 -0.150502 2.069669 0.999334 20.698944 52.650952 0.771366 0.393282 -1.094924 -0.026235 -0.041348 0.051784 0.071271 0.046058 -0.005400 -0.029782 0.032386 0.095108 -0.069324 0.013470 0.055855 7.611875 6.923016 2.094202 -0.226729 6.615159 -3.041172 9.297451 0.122290 174 N 9.025738 10.671718 17.202597 0.345787 21.946155 0.25027315E+03 0.50530774E+04 6.567037 5.123225 -0.150501 2.069670 0.999334 20.698944 52.650950 0.771366 0.393282 -1.094925 -0.026235 0.041348 -0.051784 0.071271 -0.046059 0.005400 -0.029782 0.032386 0.095108 -0.069324 0.013470 0.055855 7.611875 6.923016 -2.094202 0.226729 6.615159 -3.041171 9.297450 0.122290 175 N 6.182762 1.769718 2.807403 0.345787 21.946155 0.25027314E+03 0.50530773E+04 6.567038 5.123225 -0.150502 2.069669 0.999334 20.698944 52.650957 0.771366 0.393282 -1.094924 0.026235 0.041348 0.051784 0.071271 0.046058 0.005400 0.029782 0.032386 0.095108 -0.069324 0.013470 0.055855 7.611876 6.923018 2.094202 0.226728 6.615159 3.041171 9.297450 0.122290 176 N 6.182762 7.132282 7.197597 0.345787 21.946151 0.25027309E+03 0.50530760E+04 6.567036 5.123225 -0.150501 2.069670 0.999334 20.698941 52.650942 0.771366 0.393282 -1.094924 0.026235 -0.041348 -0.051784 0.071271 -0.046058 -0.005400 0.029782 0.032386 0.095108 -0.069324 0.013470 0.055855 7.611874 6.923016 -2.094202 -0.226729 6.615158 3.041171 9.297448 0.122290 177 N 1.113262 1.769718 7.197597 0.345787 21.946152 0.25027311E+03 0.50530765E+04 6.567036 5.123224 -0.150501 2.069669 0.999334 20.698942 52.650941 0.771366 0.393282 -1.094925 0.026235 0.041348 -0.051784 0.071271 0.046058 -0.005400 -0.029782 0.032386 0.095108 -0.069324 0.013470 0.055855 7.611874 6.923015 2.094202 -0.226729 6.615158 -3.041171 9.297448 0.122290 178 N 1.113262 7.132282 2.807403 0.345787 21.946151 0.25027310E+03 0.50530761E+04 6.567036 5.123224 -0.150501 2.069670 0.999334 20.698941 52.650938 0.771366 0.393282 -1.094925 0.026235 -0.041348 0.051784 0.071271 -0.046058 0.005400 -0.029782 0.032386 0.095108 -0.069324 0.013470 0.055855 7.611874 6.923014 -2.094201 0.226729 6.615158 -3.041171 9.297449 0.122290 179 N 3.956238 16.034282 17.202597 0.345787 21.946151 0.25027309E+03 0.50530761E+04 6.567036 5.123224 -0.150501 2.069670 0.999334 20.698941 52.650940 0.771366 0.393282 -1.094925 -0.026235 -0.041348 -0.051784 0.071271 0.046058 0.005400 0.029782 0.032386 0.095108 -0.069324 0.013470 0.055855 7.611874 6.923015 2.094201 0.226729 6.615158 3.041171 9.297449 0.122290 180 N 3.956238 10.671718 12.812403 0.345786 21.946150 0.25027309E+03 0.50530756E+04 6.567035 5.123223 -0.150500 2.069670 0.999334 20.698940 52.650926 0.771366 0.393282 -1.094925 -0.026235 0.041348 0.051784 0.071271 -0.046058 -0.005400 0.029782 0.032386 0.095108 -0.069324 0.013470 0.055855 7.611872 6.923014 -2.094201 -0.226729 6.615156 3.041170 9.297446 0.122290 181 O 8.635386 15.306099 13.868931 -0.641432 44.453954 0.64924786E+03 0.16312771E+05 9.967139 7.872331 0.418941 2.139794 0.998293 29.898758 79.571393 0.681023 0.357954 -1.143212 -0.014383 0.076565 -0.104403 0.130265 0.046341 -0.079887 -0.135862 -0.105867 0.236033 -0.124693 -0.088556 0.213248 12.282181 8.235180 2.162554 -3.316306 12.041322 -7.181117 16.570041 0.044665 182 O 1.392085 13.915606 13.402698 -0.683128 49.190750 0.74167717E+03 0.19331777E+05 10.673054 8.493169 0.110908 2.049295 0.995345 30.294703 83.042938 0.644308 0.364717 -1.133982 0.054881 0.020274 -0.067877 0.089612 0.009228 -0.039358 0.020668 -0.041910 -0.167168 -0.078717 0.025871 0.052846 12.413841 15.899832 0.992056 -5.799550 7.461649 -2.116208 13.880042 0.000034 183 O 3.564872 14.321538 13.044519 -0.616983 39.084091 0.56545631E+03 0.13805359E+05 9.228455 7.421760 0.284310 2.133308 0.995333 28.549267 76.338339 0.686770 0.365297 -1.130805 -0.041006 0.018348 -0.038818 0.059372 -0.015924 0.013992 0.020550 -0.005923 -0.185309 -0.068999 0.021405 0.047594 10.766358 16.068022 -0.872978 4.413813 6.350952 -0.264091 9.880100 0.001047 184 O 8.635386 11.399901 16.146069 -0.641432 44.453957 0.64924792E+03 0.16312773E+05 9.967139 7.872331 0.418941 2.139794 0.998293 29.898759 79.571397 0.681023 0.357954 -1.143212 -0.014383 -0.076565 0.104403 0.130265 -0.046341 0.079887 -0.135863 -0.105867 0.236033 -0.124692 -0.088556 0.213248 12.282181 8.235181 -2.162554 3.316306 12.041322 -7.181117 16.570041 0.044666 185 O 1.392085 12.790394 16.612302 -0.683128 49.190748 0.74167715E+03 0.19331776E+05 10.673053 8.493169 0.110908 2.049295 0.995345 30.294703 83.042936 0.644308 0.364717 -1.133982 0.054881 -0.020274 0.067877 0.089612 -0.009228 0.039358 0.020668 -0.041910 -0.167168 -0.078717 0.025871 0.052846 12.413840 15.899831 -0.992056 5.799550 7.461649 -2.116208 13.880041 0.000034 186 O 3.564872 12.384462 16.970481 -0.616983 39.084086 0.56545625E+03 0.13805357E+05 9.228454 7.421760 0.284311 2.133309 0.995333 28.549266 76.338333 0.686770 0.365297 -1.130805 -0.041006 -0.018348 0.038818 0.059372 0.015924 -0.013992 0.020551 -0.005923 -0.185308 -0.068999 0.021405 0.047594 10.766356 16.068019 0.872978 -4.413811 6.350951 -0.264091 9.880098 0.001047 187 O 6.573114 2.497901 3.863931 -0.641432 44.453974 0.64924820E+03 0.16312782E+05 9.967143 7.872334 0.418940 2.139794 0.998293 29.898759 79.571408 0.681022 0.357954 -1.143212 0.014383 -0.076565 -0.104403 0.130265 0.046341 0.079887 0.135862 -0.105867 0.236032 -0.124692 -0.088556 0.213248 12.282186 8.235184 2.162555 3.316307 12.041327 7.181121 16.570047 0.044666 188 O 3.677415 3.888394 3.397698 -0.683128 49.190746 0.74167699E+03 0.19331771E+05 10.673053 8.493168 0.110909 2.049295 0.995345 30.294699 83.042924 0.644308 0.364717 -1.133982 -0.054881 -0.020274 -0.067877 0.089612 0.009228 0.039358 -0.020668 -0.041911 -0.167168 -0.078717 0.025871 0.052846 12.413840 15.899832 0.992057 5.799551 7.461649 2.116208 13.880040 0.000034 189 O 1.504628 3.482462 3.039519 -0.616983 39.084109 0.56545668E+03 0.13805370E+05 9.228459 7.421763 0.284309 2.133308 0.995333 28.549274 76.338368 0.686770 0.365297 -1.130805 0.041006 -0.018348 -0.038818 0.059372 -0.015924 -0.013992 -0.020550 -0.005922 -0.185308 -0.068998 0.021405 0.047593 10.766362 16.068027 -0.872979 -4.413815 6.350954 0.264092 9.880105 0.001047 190 O 6.573114 6.404099 6.141069 -0.641432 44.453939 0.64924761E+03 0.16312763E+05 9.967137 7.872330 0.418940 2.139794 0.998293 29.898752 79.571374 0.681023 0.357954 -1.143212 0.014383 0.076565 0.104403 0.130265 -0.046341 -0.079887 0.135862 -0.105868 0.236032 -0.124693 -0.088556 0.213248 12.282178 8.235179 -2.162553 -3.316304 12.041320 7.181115 16.570036 0.044666 191 O 3.677415 5.013606 6.607302 -0.683128 49.190737 0.74167681E+03 0.19331765E+05 10.673051 8.493167 0.110909 2.049295 0.995345 30.294696 83.042910 0.644308 0.364717 -1.133982 -0.054881 0.020274 0.067877 0.089612 -0.009228 -0.039358 -0.020668 -0.041910 -0.167168 -0.078717 0.025871 0.052846 12.413839 15.899830 -0.992057 -5.799550 7.461648 2.116208 13.880038 0.000033 192 O 1.504628 5.419538 6.965481 -0.616983 39.084117 0.56545682E+03 0.13805374E+05 9.228460 7.421764 0.284310 2.133308 0.995333 28.549278 76.338381 0.686770 0.365297 -1.130805 0.041006 0.018349 0.038818 0.059372 0.015924 0.013992 -0.020550 -0.005922 -0.185309 -0.068999 0.021405 0.047593 10.766363 16.068028 0.872979 4.413816 6.350955 0.264092 9.880106 0.001047 193 O 1.503614 2.497901 6.141069 -0.641432 44.453945 0.64924774E+03 0.16312767E+05 9.967136 7.872329 0.418941 2.139794 0.998293 29.898758 79.571387 0.681023 0.357954 -1.143212 0.014383 -0.076565 0.104403 0.130265 0.046341 -0.079887 -0.135862 -0.105868 0.236032 -0.124693 -0.088555 0.213248 12.282177 8.235179 2.162553 -3.316305 12.041319 -7.181114 16.570035 0.044665 194 O 8.746915 3.888394 6.607302 -0.683128 49.190762 0.74167729E+03 0.19331781E+05 10.673056 8.493170 0.110908 2.049295 0.995345 30.294704 83.042946 0.644308 0.364717 -1.133982 -0.054881 -0.020274 0.067877 0.089612 0.009228 -0.039358 0.020668 -0.041910 -0.167168 -0.078717 0.025871 0.052846 12.413844 15.899837 0.992057 -5.799552 7.461651 -2.116208 13.880043 0.000034 195 O 6.574128 3.482462 6.965481 -0.616983 39.084107 0.56545663E+03 0.13805369E+05 9.228458 7.421763 0.284310 2.133308 0.995333 28.549272 76.338362 0.686770 0.365297 -1.130805 0.041006 -0.018348 0.038818 0.059372 -0.015924 0.013992 0.020550 -0.005923 -0.185308 -0.068999 0.021405 0.047594 10.766362 16.068026 -0.872978 4.413815 6.350954 -0.264091 9.880105 0.001047 196 O 1.503614 6.404099 3.863931 -0.641432 44.453937 0.64924760E+03 0.16312762E+05 9.967135 7.872329 0.418942 2.139794 0.998293 29.898756 79.571380 0.681023 0.357954 -1.143212 0.014383 0.076565 -0.104403 0.130265 -0.046341 0.079887 -0.135862 -0.105867 0.236032 -0.124692 -0.088556 0.213248 12.282176 8.235177 -2.162552 3.316303 12.041317 -7.181113 16.570034 0.044666 197 O 8.746915 5.013606 3.397698 -0.683128 49.190757 0.74167718E+03 0.19331777E+05 10.673055 8.493170 0.110908 2.049295 0.995345 30.294702 83.042937 0.644308 0.364717 -1.133982 -0.054881 0.020274 -0.067877 0.089612 -0.009228 0.039358 0.020668 -0.041910 -0.167168 -0.078717 0.025871 0.052846 12.413843 15.899836 -0.992057 5.799552 7.461650 -2.116208 13.880043 0.000034 198 O 6.574128 5.419538 3.039519 -0.616983 39.084099 0.56545650E+03 0.13805365E+05 9.228457 7.421762 0.284310 2.133308 0.995333 28.549271 76.338355 0.686770 0.365297 -1.130805 0.041006 0.018348 -0.038818 0.059372 0.015924 -0.013992 0.020550 -0.005922 -0.185308 -0.068998 0.021405 0.047593 10.766359 16.068022 0.872978 -4.413814 6.350953 -0.264092 9.880103 0.001047 199 O 3.565886 15.306099 16.146069 -0.641432 44.453927 0.64924740E+03 0.16312756E+05 9.967135 7.872328 0.418942 2.139794 0.998293 29.898747 79.571356 0.681023 0.357954 -1.143212 -0.014383 0.076565 0.104403 0.130265 0.046341 0.079887 0.135862 -0.105868 0.236032 -0.124693 -0.088555 0.213248 12.282176 8.235177 2.162553 3.316304 12.041317 7.181114 16.570034 0.044665 200 O 6.461585 13.915606 16.612302 -0.683128 49.190717 0.74167659E+03 0.19331758E+05 10.673049 8.493165 0.110910 2.049295 0.995345 30.294692 83.042894 0.644308 0.364717 -1.133982 0.054881 0.020274 0.067877 0.089612 0.009228 0.039358 -0.020668 -0.041911 -0.167168 -0.078717 0.025871 0.052846 12.413834 15.899824 0.992055 5.799546 7.461646 2.116206 13.880033 0.000034 201 O 8.634372 14.321538 16.970481 -0.616983 39.084112 0.56545669E+03 0.13805370E+05 9.228459 7.421763 0.284310 2.133308 0.995333 28.549275 76.338371 0.686770 0.365297 -1.130805 -0.041006 0.018349 0.038818 0.059372 -0.015924 -0.013992 -0.020550 -0.005922 -0.185308 -0.068999 0.021405 0.047594 10.766362 16.068028 -0.872979 -4.413815 6.350954 0.264092 9.880105 0.001047 202 O 3.565886 11.399901 13.868931 -0.641432 44.453904 0.64924705E+03 0.16312745E+05 9.967130 7.872325 0.418941 2.139794 0.998293 29.898745 79.571340 0.681023 0.357954 -1.143212 -0.014383 -0.076565 -0.104403 0.130265 -0.046341 -0.079887 0.135862 -0.105868 0.236032 -0.124693 -0.088555 0.213248 12.282169 8.235174 -2.162552 -3.316302 12.041311 7.181109 16.570024 0.044665 203 O 6.461585 12.790394 13.402698 -0.683128 49.190733 0.74167683E+03 0.19331766E+05 10.673051 8.493167 0.110909 2.049295 0.995345 30.294696 83.042913 0.644308 0.364717 -1.133982 0.054881 -0.020274 -0.067877 0.089612 -0.009228 -0.039358 -0.020668 -0.041911 -0.167168 -0.078717 0.025871 0.052846 12.413838 15.899828 -0.992056 -5.799549 7.461648 2.116207 13.880038 0.000033 204 O 8.634372 12.384462 13.044519 -0.616983 39.084101 0.56545650E+03 0.13805365E+05 9.228457 7.421762 0.284310 2.133308 0.995333 28.549271 76.338355 0.686770 0.365297 -1.130805 -0.041006 -0.018349 -0.038818 0.059372 0.015924 0.013992 -0.020550 -0.005922 -0.185308 -0.068998 0.021405 0.047593 10.766360 16.068025 0.872978 4.413814 6.350953 0.264092 9.880103 0.001047 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.651350 The total net atomic charge of the unit cell is -0.000003 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= 155904 The rms potential error without charges in kcal/mol is= 2.22810 The rms potential error with partial charges in kcal/mol is= 0.69703 The RRMSE value at monopole order= 0.31283 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.69391 The RRMSE value at monopole order with cloud penetration is= 0.31144 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.33340 The RRMSE value at dipole order= 0.14963 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.32826 The RRMSE value at dipole order with cloud penetration= 0.14733 ****************************************************** 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.