284 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.675300 0.000000 0.000000 }, { 0.000000 17.844000 0.000000 }, { 0.000000 0.000000 27.353000 }] Cu 4.685069 16.769613 14.038107 0.866460 Cu 4.685069 1.074387 26.991393 0.866460 Cu 0.652581 7.847613 26.991393 0.866463 Cu 0.652581 9.996387 14.038107 0.866457 Cu 5.990231 1.074387 13.314893 0.866457 Cu 5.990231 16.769613 0.361607 0.866458 Cu 10.022719 9.996387 0.361607 0.866460 Cu 10.022719 7.847613 13.314893 0.866458 H 2.769173 3.213704 11.611349 0.111677 H 0.848686 4.225459 10.771611 0.126227 H 9.450843 0.926104 11.685202 0.136542 H 0.686422 -0.010706 12.639821 0.118597 H 10.021972 4.205831 9.196079 0.095988 H 9.368643 5.055205 10.342169 0.102302 H 8.609629 3.038833 7.565840 0.100505 H 7.604016 2.460688 8.635342 0.101426 H 5.161508 4.088060 5.377600 0.133080 H 4.957609 3.206567 3.287831 0.120957 H 7.336066 0.182009 4.354598 0.113012 H 7.806847 1.245511 6.337690 0.125488 H 2.769173 14.630296 2.065151 0.111677 H 0.848686 13.618541 2.904889 0.126226 H 9.450843 16.917896 1.991298 0.136542 H 0.686422 0.010706 1.036679 0.118597 H 10.021972 13.638169 4.480421 0.095988 H 9.368643 12.788795 3.334331 0.102302 H 8.609629 14.805167 6.110660 0.100506 H 7.604016 15.383312 5.041158 0.101426 H 5.161508 13.755940 8.298900 0.133081 H 4.957609 14.637433 10.388669 0.120957 H 7.336066 17.661991 9.321902 0.113012 H 7.806847 16.598489 7.338810 0.125488 H 2.568477 12.135704 2.065151 0.111677 H 4.488964 13.147459 2.904889 0.126226 H 6.562107 9.848104 1.991298 0.136542 H 4.651228 8.911294 1.036679 0.118597 H 5.990978 13.127831 4.480421 0.095988 H 6.644307 13.977205 3.334331 0.102302 H 7.403321 11.960833 6.110660 0.100505 H 8.408934 11.382688 5.041158 0.101426 H 0.176142 13.010060 8.298900 0.133080 H 0.380041 12.128567 10.388669 0.120957 H 8.676884 9.104009 9.321902 0.113012 H 8.206103 10.167511 7.338810 0.125488 H 2.568477 5.708296 11.611349 0.111677 H 4.488964 4.696541 10.771611 0.126226 H 6.562107 7.995896 11.685202 0.136542 H 4.651228 8.932706 12.639821 0.118597 H 5.990978 4.716169 9.196079 0.095988 H 6.644307 3.866795 10.342169 0.102302 H 7.403321 5.883167 7.565840 0.100505 H 8.408934 6.461312 8.635342 0.101426 H 0.176142 4.833940 5.377600 0.133080 H 0.380041 5.715433 3.287831 0.120957 H 8.676884 8.739991 4.354598 0.113012 H 8.206103 7.676489 6.337690 0.125487 H 7.906127 14.630296 15.741652 0.111677 H 9.826614 13.618541 16.581389 0.126227 H 1.224457 16.917896 15.667798 0.136542 H 9.988878 0.010706 14.713179 0.118597 H 0.653328 13.638169 18.156921 0.095988 H 1.306657 12.788795 17.010831 0.102302 H 2.065671 14.805167 19.787160 0.100506 H 3.071284 15.383312 18.717658 0.101426 H 5.513792 13.755940 21.975400 0.133081 H 5.717691 14.637433 24.065169 0.120957 H 3.339234 17.661991 22.998402 0.113012 H 2.868453 16.598489 21.015310 0.125487 H 7.906127 3.213704 25.287848 0.111677 H 9.826614 4.225459 24.448111 0.126227 H 1.224457 0.926104 25.361702 0.136542 H 9.988878 -0.010706 26.316321 0.118597 H 0.653328 4.205831 22.872579 0.095988 H 1.306657 5.055205 24.018669 0.102302 H 2.065671 3.038833 21.242340 0.100506 H 3.071284 2.460688 22.311842 0.101426 H 5.513792 4.088060 19.054100 0.133080 H 5.717691 3.206567 16.964331 0.120957 H 3.339234 0.182009 18.031098 0.113012 H 2.868453 1.245511 20.014190 0.125488 H 8.106823 5.708296 25.287848 0.111677 H 6.186336 4.696541 24.448111 0.126226 H 4.113193 7.995896 25.361702 0.136542 H 6.024072 8.932706 26.316321 0.118597 H 4.684322 4.716169 22.872579 0.095988 H 4.030993 3.866795 24.018669 0.102302 H 3.271979 5.883167 21.242340 0.100505 H 2.266366 6.461312 22.311842 0.101426 H 10.499158 4.833940 19.054100 0.133080 H 10.295259 5.715433 16.964331 0.120957 H 1.998416 8.739991 18.031098 0.113012 H 2.469197 7.676489 20.014190 0.125488 H 8.106823 12.135704 15.741652 0.111677 H 6.186336 13.147459 16.581389 0.126227 H 4.113193 9.848104 15.667798 0.136541 H 6.024072 8.911294 14.713179 0.118597 H 4.684322 13.127831 18.156921 0.095988 H 4.030993 13.977205 17.010831 0.102302 H 3.271979 11.960833 19.787160 0.100505 H 2.266366 11.382688 18.717658 0.101426 H 10.499158 13.010060 21.975400 0.133080 H 10.295259 12.128567 24.065169 0.120957 H 1.998416 9.104009 22.998402 0.113012 H 2.469197 10.167511 21.015310 0.125487 C 3.184442 0.941271 12.790263 0.610637 C 1.932229 1.533870 12.214482 -0.053774 C 1.961053 2.756184 11.649916 -0.076466 C 0.813458 3.363059 11.116259 -0.253665 C 10.289922 2.639841 11.114618 0.279407 C 10.250423 1.400754 11.676996 -0.221626 C 0.726988 0.830281 12.245938 -0.081285 C 9.246945 4.279883 9.772953 -0.076798 C 7.808982 3.229586 8.079803 -0.074627 C 6.580255 2.837731 6.014378 0.282784 C 5.668584 3.346464 5.137714 -0.219550 C 5.494577 2.780809 3.917770 -0.069158 C 6.091326 1.604532 3.601296 -0.053772 C 6.948553 1.005509 4.543060 -0.080162 C 7.214368 1.624518 5.729086 -0.239785 C 5.845794 0.960899 2.268384 0.601292 C 3.184442 16.902729 0.886237 0.610637 C 1.932229 16.310130 1.462018 -0.053774 C 1.961053 15.087816 2.026584 -0.076465 C 0.813458 14.480941 2.560241 -0.253665 C 10.289922 15.204159 2.561882 0.279407 C 10.250423 16.443246 1.999504 -0.221626 C 0.726988 17.013719 1.430562 -0.081285 C 9.246945 13.564117 3.903547 -0.076798 C 7.808982 14.614414 5.596697 -0.074627 C 6.580255 15.006269 7.662122 0.282784 C 5.668584 14.497536 8.538786 -0.219550 C 5.494577 15.063191 9.758730 -0.069158 C 6.091326 16.239468 10.075204 -0.053772 C 6.948553 16.838491 9.133440 -0.080161 C 7.214368 16.219482 7.947414 -0.239785 C 5.845794 16.883101 11.408116 0.601291 C 2.153208 9.863271 0.886237 0.610637 C 3.405421 10.455870 1.462018 -0.053773 C 3.376597 11.678184 2.026584 -0.076466 C 4.524192 12.285059 2.560241 -0.253665 C 5.723028 11.561841 2.561882 0.279407 C 5.762527 10.322754 1.999504 -0.221626 C 4.610662 9.752281 1.430562 -0.081285 C 6.766005 13.201883 3.903547 -0.076798 C 8.203968 12.151586 5.596697 -0.074627 C 9.432695 11.759731 7.662122 0.282784 C 10.344366 12.268464 8.538786 -0.219550 C 10.518373 11.702809 9.758730 -0.069158 C 9.921624 10.526532 10.075204 -0.053772 C 9.064397 9.927509 9.133440 -0.080161 C 8.798582 10.546518 7.947414 -0.239785 C 10.167156 9.882899 11.408116 0.601291 C 2.153208 7.980729 12.790263 0.610637 C 3.405421 7.388130 12.214482 -0.053774 C 3.376597 6.165816 11.649916 -0.076466 C 4.524192 5.558941 11.116259 -0.253665 C 5.723028 6.282159 11.114618 0.279407 C 5.762527 7.521246 11.676996 -0.221626 C 4.610662 8.091719 12.245938 -0.081285 C 6.766005 4.642117 9.772953 -0.076798 C 8.203968 5.692414 8.079803 -0.074627 C 9.432695 6.084269 6.014378 0.282784 C 10.344366 5.575536 5.137714 -0.219550 C 10.518373 6.141191 3.917770 -0.069158 C 9.921624 7.317468 3.601296 -0.053772 C 9.064397 7.916491 4.543060 -0.080162 C 8.798582 7.297482 5.729086 -0.239785 C 10.167156 7.961101 2.268384 0.601291 C 7.490858 16.902729 14.562737 0.610637 C 8.743071 16.310130 15.138518 -0.053774 C 8.714247 15.087816 15.703084 -0.076465 C 9.861842 14.480941 16.236741 -0.253665 C 0.385378 15.204159 16.238382 0.279407 C 0.424877 16.443246 15.676004 -0.221626 C 9.948312 17.013719 15.107062 -0.081285 C 1.428355 13.564117 17.580047 -0.076798 C 2.866318 14.614414 19.273197 -0.074627 C 4.095045 15.006269 21.338622 0.282784 C 5.006716 14.497536 22.215286 -0.219550 C 5.180723 15.063191 23.435230 -0.069158 C 4.583974 16.239468 23.751704 -0.053772 C 3.726747 16.838491 22.809940 -0.080161 C 3.460932 16.219482 21.623914 -0.239785 C 4.829506 16.883101 25.084616 0.601292 C 7.490858 0.941271 26.466763 0.610637 C 8.743071 1.533870 25.890982 -0.053774 C 8.714247 2.756184 25.326416 -0.076466 C 9.861842 3.363059 24.792759 -0.253665 C 0.385378 2.639841 24.791118 0.279407 C 0.424877 1.400754 25.353496 -0.221626 C 9.948312 0.830281 25.922438 -0.081285 C 1.428355 4.279883 23.449453 -0.076798 C 2.866318 3.229586 21.756303 -0.074627 C 4.095045 2.837731 19.690878 0.282784 C 5.006716 3.346464 18.814214 -0.219550 C 5.180723 2.780809 17.594270 -0.069159 C 4.583974 1.604532 17.277796 -0.053772 C 3.726747 1.005509 18.219560 -0.080161 C 3.460932 1.624518 19.405586 -0.239785 C 4.829506 0.960899 15.944884 0.601291 C 8.522092 7.980729 26.466763 0.610637 C 7.269879 7.388130 25.890982 -0.053774 C 7.298703 6.165816 25.326416 -0.076465 C 6.151108 5.558941 24.792759 -0.253665 C 4.952272 6.282159 24.791118 0.279407 C 4.912773 7.521246 25.353496 -0.221626 C 6.064638 8.091719 25.922438 -0.081285 C 3.909295 4.642117 23.449453 -0.076798 C 2.471332 5.692414 21.756303 -0.074627 C 1.242605 6.084269 19.690878 0.282784 C 0.330934 5.575536 18.814214 -0.219550 C 0.156927 6.141191 17.594270 -0.069158 C 0.753676 7.317468 17.277796 -0.053772 C 1.610903 7.916491 18.219560 -0.080162 C 1.876718 7.297482 19.405586 -0.239785 C 0.508144 7.961101 15.944884 0.601291 C 8.522092 9.863271 14.562737 0.610637 C 7.269879 10.455870 15.138518 -0.053774 C 7.298703 11.678184 15.703084 -0.076465 C 6.151108 12.285059 16.236741 -0.253665 C 4.952272 11.561841 16.238382 0.279407 C 4.912773 10.322754 15.676004 -0.221626 C 6.064638 9.752281 15.107062 -0.081285 C 3.909295 13.201883 17.580047 -0.076798 C 2.471332 12.151586 19.273197 -0.074627 C 1.242605 11.759731 21.338622 0.282783 C 0.330934 12.268464 22.215286 -0.219550 C 0.156927 11.702809 23.435230 -0.069158 C 0.753676 10.526532 23.751704 -0.053772 C 1.610903 9.927509 22.809940 -0.080161 C 1.876718 10.546518 21.623914 -0.239785 C 0.508144 9.882899 25.084616 0.601292 C 8.006475 4.461000 8.931575 0.086071 C 8.006475 13.383000 4.744925 0.086071 C 2.668825 13.383000 18.421425 0.086071 C 2.668825 4.461000 22.608075 0.086071 O 3.093382 17.660207 13.313799 -0.528487 O 4.224963 1.616666 12.674013 -0.547939 O 9.137310 3.102536 10.583970 -0.197019 O 6.698537 3.532577 7.196848 -0.215865 O 6.338780 17.661456 2.071169 -0.539498 O 5.166525 1.622020 1.457368 -0.539937 O 3.093382 0.183793 0.362701 -0.528487 O 4.224963 16.227334 1.002487 -0.547939 O 9.137310 14.741464 3.092530 -0.197019 O 6.698537 14.311423 6.479652 -0.215865 O 6.338780 0.182544 11.605331 -0.539498 O 5.166525 16.221980 12.219132 -0.539938 O 2.244268 8.738207 0.362701 -0.528488 O 1.112687 10.538666 1.002487 -0.547940 O 6.875640 12.024536 3.092530 -0.197019 O 9.314413 12.454577 6.479652 -0.215865 O 9.674170 8.739456 11.605331 -0.539498 O 0.171125 10.544020 12.219132 -0.539937 O 2.244268 9.105793 13.313799 -0.528487 O 1.112687 7.305334 12.674013 -0.547939 O 6.875640 5.819464 10.583970 -0.197019 O 9.314413 5.389423 7.196848 -0.215865 O 9.674170 9.104544 2.071169 -0.539498 O 0.171125 7.299980 1.457368 -0.539938 O 7.581918 0.183793 14.039201 -0.528487 O 6.450337 16.227334 14.678987 -0.547940 O 1.537990 14.741464 16.769030 -0.197019 O 3.976763 14.311423 20.156152 -0.215866 O 4.336520 0.182544 25.281831 -0.539498 O 5.508775 16.221980 25.895632 -0.539937 O 7.581918 17.660207 26.990299 -0.528487 O 6.450337 1.616666 26.350513 -0.547940 O 1.537990 3.102536 24.260470 -0.197019 O 3.976763 3.532577 20.873348 -0.215865 O 4.336520 17.661456 15.747669 -0.539498 O 5.508775 1.622020 15.133868 -0.539937 O 8.431032 9.105793 26.990299 -0.528487 O 9.562613 7.305334 26.350513 -0.547941 O 3.799660 5.819464 24.260470 -0.197019 O 1.360887 5.389423 20.873348 -0.215864 O 1.001130 9.104544 15.747669 -0.539498 O 10.504175 7.299980 15.133868 -0.539937 O 8.431032 8.738207 14.039201 -0.528487 O 9.562613 10.538666 14.678987 -0.547939 O 3.799660 12.024536 16.769030 -0.197019 O 1.360887 12.454577 20.156152 -0.215865 O 1.001130 8.739456 25.281831 -0.539498 O 10.504175 10.544020 25.895632 -0.539938 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 4.685069 16.769613 14.038107 0.866460 49.418052 0.77428488E+03 0.19684575E+05 11.709304 9.600570 1.178790 2.310602 0.997131 39.715163 95.683310 0.539705 0.446400 -1.117293 -0.069101 -0.125744 0.033970 0.147447 -0.066337 0.023712 0.041014 0.073201 0.125587 -0.111344 0.054737 0.056607 14.317960 15.809430 -4.191469 0.522390 10.340146 1.455944 16.804304 0.707061 2 Cu 4.685069 1.074387 26.991393 0.866460 49.418065 0.77428513E+03 0.19684583E+05 11.709309 9.600574 1.178786 2.310601 0.997131 39.715157 95.683313 0.539705 0.446401 -1.117293 -0.069101 0.125745 -0.033970 0.147447 0.066337 -0.023711 0.041014 0.073201 0.125586 -0.111343 0.054737 0.056606 14.317966 15.809437 4.191471 -0.522391 10.340150 1.455945 16.804311 0.707062 3 Cu 0.652581 7.847613 26.991393 0.866463 49.417856 0.77428114E+03 0.19684452E+05 11.709263 9.600537 1.178804 2.310606 0.997131 39.715134 95.683113 0.539707 0.446399 -1.117294 0.069100 -0.125744 -0.033970 0.147446 0.066338 0.023712 -0.041014 0.073203 0.125589 -0.111345 0.054738 0.056607 14.317907 15.809371 4.191453 0.522389 10.340109 -1.455939 16.804242 0.707064 4 Cu 0.652581 9.996387 14.038107 0.866457 49.418208 0.77428789E+03 0.19684673E+05 11.709339 9.600597 1.178777 2.310598 0.997131 39.715183 95.683463 0.539703 0.446401 -1.117292 0.069101 0.125745 0.033971 0.147447 -0.066337 -0.023711 -0.041014 0.073200 0.125586 -0.111343 0.054736 0.056606 14.318003 15.809478 -4.191482 -0.522391 10.340176 -1.455949 16.804355 0.707061 5 Cu 5.990231 1.074387 13.314893 0.866457 49.418221 0.77428812E+03 0.19684681E+05 11.709341 9.600599 1.178777 2.310597 0.997131 39.715188 95.683481 0.539703 0.446401 -1.117292 0.069101 0.125745 -0.033971 0.147448 -0.066337 0.023711 0.041014 0.073201 0.125584 -0.111343 0.054737 0.056606 14.318006 15.809482 -4.191484 0.522392 10.340178 1.455949 16.804357 0.707061 6 Cu 5.990231 16.769613 0.361607 0.866458 49.418134 0.77428648E+03 0.19684627E+05 11.709322 9.600584 1.178783 2.310599 0.997131 39.715174 95.683392 0.539704 0.446401 -1.117293 0.069101 -0.125744 0.033970 0.147447 0.066337 -0.023712 0.041014 0.073201 0.125586 -0.111343 0.054737 0.056607 14.317983 15.809455 4.191476 -0.522391 10.340162 1.455947 16.804331 0.707061 7 Cu 10.022719 9.996387 0.361607 0.866460 49.418047 0.77428472E+03 0.19684569E+05 11.709303 9.600568 1.178792 2.310602 0.997131 39.715164 95.683305 0.539705 0.446400 -1.117293 -0.069101 0.125745 0.033971 0.147447 0.066337 0.023711 -0.041014 0.073201 0.125588 -0.111344 0.054737 0.056607 14.317959 15.809429 4.191470 0.522391 10.340144 -1.455945 16.804303 0.707063 8 Cu 10.022719 7.847613 13.314893 0.866458 49.418192 0.77428753E+03 0.19684661E+05 11.709335 9.600594 1.178780 2.310599 0.997131 39.715179 95.683442 0.539703 0.446401 -1.117292 -0.069101 -0.125745 -0.033970 0.147447 -0.066337 -0.023712 -0.041014 0.073200 0.125585 -0.111343 0.054737 0.056606 14.317999 15.809475 -4.191481 -0.522392 10.340173 -1.455948 16.804350 0.707061 9 H 2.769173 3.213704 11.611349 0.111677 1.025074 0.71020533E+01 0.67873864E+02 1.688834 1.561522 -1.090847 2.363896 0.995975 3.542239 9.877150 0.497787 1.287489 -0.705813 0.033844 0.018584 -0.001306 0.038632 0.006651 -0.001283 -0.006983 0.001592 -0.023003 -0.011350 -0.000864 0.012214 1.762453 2.188001 0.412078 0.022528 1.791074 -0.109676 1.308283 0.000281 10 H 0.848686 4.225459 10.771611 0.126227 1.063165 0.75717642E+01 0.73147427E+02 1.703767 1.593801 -1.055806 2.381914 0.997574 3.424126 9.436923 0.503967 1.258063 -0.713625 0.005669 0.035980 -0.009161 0.037558 0.003865 0.001319 -0.012892 -0.005634 -0.042287 -0.020030 0.003777 0.016253 1.768819 1.667322 0.005878 0.194422 2.152791 -0.311467 1.486343 0.000101 11 H 9.450843 0.926104 11.685202 0.136542 1.040701 0.72617382E+01 0.69948429E+02 1.732855 1.601932 -1.046708 2.400547 0.997083 3.438826 9.699620 0.479833 1.325193 -0.699119 -0.030208 -0.020769 0.003017 0.036783 0.005707 0.004021 -0.007917 -0.002749 -0.038294 -0.016958 0.004025 0.012933 1.811170 2.239965 0.455441 0.033198 1.741521 -0.128368 1.452024 0.000070 12 H 0.686422 -0.010706 12.639821 0.118597 1.177139 0.84907467E+01 0.83960261E+02 1.791157 1.665541 -1.053826 2.384753 0.997228 3.421030 9.374558 0.505571 1.225169 -0.722201 -0.002029 -0.037079 0.016368 0.040582 0.005195 0.003684 -0.005314 -0.007372 -0.031326 -0.013459 0.001410 0.012049 1.862499 1.628341 0.047252 -0.000632 2.241089 -0.528118 1.718067 0.000235 13 H 10.021972 4.205831 9.196079 0.095988 1.300977 0.10643168E+02 0.11123741E+03 1.905141 1.851305 -1.236884 2.274785 0.994871 3.755920 10.543164 0.485300 1.207581 -0.725616 0.026399 -0.003256 -0.021444 0.034167 0.000069 -0.008226 0.003814 -0.005711 -0.026630 -0.013936 0.005014 0.008922 1.950196 2.175946 -0.131476 -0.104891 1.604762 -0.128632 2.069878 -0.000007 14 H 9.368643 5.055205 10.342169 0.102302 1.114594 0.85790283E+01 0.85885564E+02 1.799691 1.727728 -0.929248 2.432922 0.997193 3.614557 10.288378 0.468900 1.304800 -0.704028 0.003491 0.027649 0.022567 0.035860 0.007112 0.002205 -0.001533 -0.015466 0.021275 -0.014370 0.006524 0.007846 1.860728 1.656399 -0.046654 0.160166 2.082724 0.357027 1.843062 -0.000114 15 H 8.609629 3.038833 7.565840 0.100505 1.340438 0.11281347E+02 0.11957561E+03 1.953537 1.917759 -1.168583 2.311230 0.995993 3.698696 10.438374 0.472679 1.222527 -0.723756 0.031601 -0.006953 -0.016656 0.036392 -0.011026 0.001206 0.001364 0.023296 0.006406 -0.017258 0.002257 0.015000 1.972803 2.080920 0.015579 -0.243175 1.783651 0.166480 2.053838 -0.000008 16 H 7.604016 2.460688 8.635342 0.101426 1.069395 0.80273520E+01 0.78968391E+02 1.740091 1.662663 -0.894560 2.445247 0.997790 3.577235 10.064271 0.482123 1.291420 -0.706470 -0.011883 -0.027689 0.021887 0.037242 0.004876 -0.003649 -0.005809 0.000430 -0.025141 -0.010874 -0.000468 0.011342 1.794374 1.442738 0.178651 -0.048537 2.068844 -0.348365 1.871540 -0.000003 17 H 5.161508 4.088060 5.377600 0.133080 1.099835 0.79000719E+01 0.75752821E+02 1.640223 1.553455 -0.874227 2.475739 0.999210 3.107519 8.043766 0.557623 1.145506 -0.743856 -0.022748 0.024324 0.006009 0.033841 -0.015427 0.005906 0.003694 -0.001028 0.008571 -0.018994 0.004774 0.014220 1.659915 1.591840 -0.368850 -0.056503 1.880465 0.237606 1.507440 0.000112 18 H 4.957609 3.206567 3.287831 0.120957 1.077879 0.76329986E+01 0.72502746E+02 1.606067 1.516355 -0.861915 2.477123 0.999241 3.123949 8.025497 0.570833 1.129634 -0.747099 -0.020772 0.021030 -0.028026 0.040733 -0.013027 0.006620 -0.002848 -0.007632 0.000015 -0.014556 -0.001514 0.016070 1.635878 1.560504 -0.221867 0.371270 1.502898 -0.152348 1.844231 0.000251 19 H 7.336066 0.182009 4.354598 0.113012 1.025713 0.71908370E+01 0.68627934E+02 1.666567 1.556377 -0.927374 2.439383 0.998516 3.410393 9.364895 0.508046 1.263227 -0.712363 0.016961 -0.034213 -0.008443 0.039109 -0.011256 0.006222 0.002011 -0.007156 -0.005541 -0.014080 0.001029 0.013051 1.720953 1.433015 -0.343833 -0.033895 2.171531 0.225814 1.558314 0.000265 20 H 7.806847 1.245511 6.337690 0.125488 1.078593 0.78424698E+01 0.75838809E+02 1.675007 1.590121 -0.887804 2.460657 0.998973 3.293433 8.853523 0.523876 1.209035 -0.726379 0.022259 -0.019008 0.019589 0.035221 -0.015522 0.010633 0.002781 -0.004805 0.010906 -0.021512 0.005249 0.016263 1.702319 1.543753 -0.153615 0.382996 1.646410 -0.124055 1.916795 0.000103 21 H 2.769173 14.630296 2.065151 0.111677 1.025074 0.71020502E+01 0.67873828E+02 1.688834 1.561522 -1.090847 2.363896 0.995975 3.542238 9.877147 0.497787 1.287489 -0.705813 0.033844 -0.018584 0.001306 0.038632 -0.006651 0.001283 -0.006983 0.001592 -0.023003 -0.011350 -0.000864 0.012214 1.762452 2.188001 -0.412078 -0.022528 1.791074 -0.109676 1.308282 0.000281 22 H 0.848686 13.618541 2.904889 0.126226 1.063167 0.75717807E+01 0.73147626E+02 1.703769 1.593803 -1.055809 2.381912 0.997574 3.424130 9.436937 0.503966 1.258063 -0.713625 0.005669 -0.035980 0.009161 0.037558 -0.003865 -0.001319 -0.012892 -0.005634 -0.042287 -0.020030 0.003777 0.016253 1.768821 1.667324 -0.005878 -0.194422 2.152794 -0.311468 1.486345 0.000101 23 H 9.450843 16.917896 1.991298 0.136542 1.040699 0.72617259E+01 0.69948283E+02 1.732854 1.601931 -1.046707 2.400548 0.997083 3.438823 9.699611 0.479832 1.325193 -0.699119 -0.030208 0.020769 -0.003017 0.036783 -0.005707 -0.004021 -0.007917 -0.002749 -0.038294 -0.016958 0.004025 0.012933 1.811169 2.239964 -0.455440 -0.033198 1.741520 -0.128368 1.452023 0.000070 24 H 0.686422 0.010706 1.036679 0.118597 1.177138 0.84907358E+01 0.83960122E+02 1.791155 1.665540 -1.053826 2.384753 0.997228 3.421028 9.374549 0.505571 1.225169 -0.722201 -0.002029 0.037079 -0.016368 0.040582 -0.005195 -0.003684 -0.005314 -0.007372 -0.031326 -0.013459 0.001410 0.012049 1.862497 1.628340 -0.047252 0.000632 2.241087 -0.528117 1.718065 0.000235 25 H 10.021972 13.638169 4.480421 0.095988 1.300977 0.10643168E+02 0.11123742E+03 1.905142 1.851306 -1.236884 2.274785 0.994871 3.755920 10.543169 0.485299 1.207582 -0.725616 0.026399 0.003256 0.021444 0.034167 -0.000069 0.008226 0.003814 -0.005711 -0.026630 -0.013936 0.005014 0.008922 1.950197 2.175948 0.131476 0.104891 1.604763 -0.128633 2.069880 -0.000008 26 H 9.368643 12.788795 3.334331 0.102302 1.114594 0.85790344E+01 0.85885645E+02 1.799692 1.727729 -0.929249 2.432921 0.997193 3.614558 10.288384 0.468899 1.304801 -0.704028 0.003491 -0.027649 -0.022567 0.035860 -0.007112 -0.002205 -0.001533 -0.015466 0.021275 -0.014370 0.006524 0.007847 1.860729 1.656400 0.046654 -0.160166 2.082726 0.357028 1.843063 -0.000114 27 H 8.609629 14.805167 6.110660 0.100506 1.340437 0.11281337E+02 0.11957549E+03 1.953537 1.917759 -1.168583 2.311231 0.995993 3.698694 10.438370 0.472679 1.222527 -0.723756 0.031601 0.006953 0.016656 0.036392 0.011026 -0.001206 0.001364 0.023296 0.006406 -0.017258 0.002257 0.015000 1.972802 2.080920 -0.015579 0.243175 1.783650 0.166480 2.053837 -0.000008 28 H 7.604016 15.383312 5.041158 0.101426 1.069394 0.80273444E+01 0.78968298E+02 1.740091 1.662662 -0.894559 2.445247 0.997790 3.577233 10.064265 0.482123 1.291420 -0.706470 -0.011883 0.027690 -0.021887 0.037242 -0.004876 0.003649 -0.005809 0.000430 -0.025141 -0.010874 -0.000468 0.011342 1.794373 1.442737 -0.178651 0.048537 2.068843 -0.348365 1.871539 -0.000003 29 H 5.161508 13.755940 8.298900 0.133081 1.099835 0.79000683E+01 0.75752776E+02 1.640222 1.553454 -0.874227 2.475740 0.999210 3.107519 8.043765 0.557624 1.145505 -0.743856 -0.022748 -0.024324 -0.006009 0.033841 0.015427 -0.005906 0.003694 -0.001028 0.008572 -0.018994 0.004774 0.014220 1.659914 1.591839 0.368850 0.056503 1.880464 0.237606 1.507439 0.000112 30 H 4.957609 14.637433 10.388669 0.120957 1.077878 0.76329894E+01 0.72502640E+02 1.606066 1.516355 -0.861914 2.477123 0.999241 3.123947 8.025492 0.570833 1.129635 -0.747099 -0.020772 -0.021030 0.028026 0.040733 0.013027 -0.006620 -0.002848 -0.007632 0.000015 -0.014556 -0.001514 0.016070 1.635877 1.560504 0.221867 -0.371270 1.502898 -0.152348 1.844230 0.000251 31 H 7.336066 17.661991 9.321902 0.113012 1.025713 0.71908448E+01 0.68628027E+02 1.666568 1.556378 -0.927375 2.439382 0.998516 3.410395 9.364902 0.508046 1.263227 -0.712363 0.016961 0.034213 0.008443 0.039109 0.011256 -0.006222 0.002011 -0.007156 -0.005541 -0.014080 0.001030 0.013051 1.720954 1.433016 0.343833 0.033895 2.171532 0.225814 1.558315 0.000265 32 H 7.806847 16.598489 7.338810 0.125488 1.078592 0.78424658E+01 0.75838762E+02 1.675006 1.590121 -0.887803 2.460658 0.998973 3.293432 8.853520 0.523876 1.209035 -0.726379 0.022259 0.019008 -0.019589 0.035221 0.015522 -0.010633 0.002781 -0.004805 0.010907 -0.021512 0.005249 0.016263 1.702319 1.543753 0.153614 -0.382996 1.646409 -0.124055 1.916795 0.000103 33 H 2.568477 12.135704 2.065151 0.111677 1.025074 0.71020532E+01 0.67873864E+02 1.688834 1.561522 -1.090848 2.363896 0.995975 3.542239 9.877150 0.497787 1.287489 -0.705813 -0.033844 0.018584 0.001306 0.038632 -0.006651 -0.001283 0.006983 0.001592 -0.023003 -0.011350 -0.000864 0.012214 1.762453 2.188001 -0.412078 0.022528 1.791074 0.109676 1.308283 0.000281 34 H 4.488964 13.147459 2.904889 0.126226 1.063166 0.75717722E+01 0.73147520E+02 1.703768 1.593802 -1.055807 2.381913 0.997574 3.424128 9.436928 0.503967 1.258063 -0.713625 -0.005669 0.035980 0.009161 0.037558 -0.003865 0.001319 0.012892 -0.005634 -0.042287 -0.020030 0.003777 0.016253 1.768820 1.667323 -0.005878 0.194422 2.152792 0.311468 1.486344 0.000101 35 H 6.562107 9.848104 1.991298 0.136542 1.040700 0.72617344E+01 0.69948387E+02 1.732855 1.601932 -1.046708 2.400547 0.997083 3.438825 9.699619 0.479832 1.325194 -0.699119 0.030208 -0.020769 -0.003016 0.036783 -0.005707 0.004021 0.007917 -0.002749 -0.038294 -0.016958 0.004025 0.012933 1.811170 2.239966 -0.455441 0.033198 1.741521 0.128368 1.452024 0.000070 36 H 4.651228 8.911294 1.036679 0.118597 1.177138 0.84907359E+01 0.83960127E+02 1.791156 1.665540 -1.053826 2.384753 0.997228 3.421028 9.374551 0.505571 1.225169 -0.722201 0.002029 -0.037079 -0.016368 0.040582 -0.005195 0.003684 0.005314 -0.007372 -0.031326 -0.013459 0.001410 0.012049 1.862498 1.628340 -0.047252 -0.000632 2.241087 0.528117 1.718066 0.000235 37 H 5.990978 13.127831 4.480421 0.095988 1.300977 0.10643168E+02 0.11123741E+03 1.905141 1.851305 -1.236884 2.274784 0.994871 3.755920 10.543166 0.485299 1.207581 -0.725616 -0.026399 -0.003256 0.021444 0.034167 -0.000069 -0.008227 -0.003814 -0.005711 -0.026630 -0.013936 0.005014 0.008922 1.950196 2.175947 0.131476 -0.104891 1.604762 0.128632 2.069879 -0.000007 38 H 6.644307 13.977205 3.334331 0.102302 1.114594 0.85790324E+01 0.85885616E+02 1.799691 1.727729 -0.929249 2.432921 0.997193 3.614558 10.288382 0.468900 1.304800 -0.704028 -0.003491 0.027649 -0.022567 0.035860 -0.007112 0.002205 0.001533 -0.015466 0.021275 -0.014370 0.006524 0.007846 1.860729 1.656399 0.046654 0.160166 2.082725 -0.357028 1.843062 -0.000114 39 H 7.403321 11.960833 6.110660 0.100505 1.340438 0.11281347E+02 0.11957561E+03 1.953537 1.917759 -1.168582 2.311231 0.995993 3.698696 10.438373 0.472679 1.222527 -0.723756 -0.031601 -0.006953 0.016656 0.036392 0.011026 0.001206 -0.001364 0.023296 0.006406 -0.017258 0.002257 0.015000 1.972803 2.080920 -0.015579 -0.243175 1.783651 -0.166480 2.053838 -0.000008 40 H 8.408934 11.382688 5.041158 0.101426 1.069394 0.80273439E+01 0.78968294E+02 1.740091 1.662662 -0.894559 2.445247 0.997790 3.577233 10.064266 0.482123 1.291420 -0.706470 0.011883 -0.027690 -0.021887 0.037242 -0.004876 -0.003649 0.005809 0.000430 -0.025141 -0.010874 -0.000468 0.011342 1.794373 1.442737 -0.178651 -0.048537 2.068844 0.348365 1.871539 -0.000003 41 H 0.176142 13.010060 8.298900 0.133080 1.099835 0.79000669E+01 0.75752762E+02 1.640222 1.553454 -0.874226 2.475740 0.999210 3.107518 8.043763 0.557623 1.145506 -0.743856 0.022748 0.024324 -0.006009 0.033841 0.015426 0.005906 -0.003694 -0.001028 0.008571 -0.018994 0.004774 0.014220 1.659915 1.591839 0.368850 -0.056503 1.880465 -0.237606 1.507440 0.000112 42 H 0.380041 12.128567 10.388669 0.120957 1.077878 0.76329924E+01 0.72502668E+02 1.606066 1.516354 -0.861915 2.477123 0.999241 3.123948 8.025492 0.570833 1.129634 -0.747099 0.020772 0.021030 0.028026 0.040733 0.013027 0.006620 0.002848 -0.007632 0.000015 -0.014556 -0.001514 0.016070 1.635877 1.560503 0.221866 0.371270 1.502897 0.152347 1.844229 0.000251 43 H 8.676884 9.104009 9.321902 0.113012 1.025713 0.71908455E+01 0.68628037E+02 1.666568 1.556378 -0.927375 2.439382 0.998516 3.410395 9.364903 0.508046 1.263227 -0.712363 -0.016961 -0.034213 0.008443 0.039109 0.011256 0.006222 -0.002011 -0.007156 -0.005541 -0.014080 0.001030 0.013051 1.720954 1.433016 0.343833 -0.033895 2.171532 -0.225814 1.558315 0.000265 44 H 8.206103 10.167511 7.338810 0.125488 1.078592 0.78424659E+01 0.75838765E+02 1.675007 1.590121 -0.887803 2.460658 0.998973 3.293432 8.853521 0.523876 1.209036 -0.726379 -0.022259 -0.019008 -0.019589 0.035221 0.015522 0.010633 -0.002781 -0.004805 0.010907 -0.021512 0.005249 0.016263 1.702319 1.543753 0.153614 0.382996 1.646410 0.124055 1.916795 0.000103 45 H 2.568477 5.708296 11.611349 0.111677 1.025074 0.71020502E+01 0.67873828E+02 1.688834 1.561522 -1.090847 2.363896 0.995975 3.542238 9.877147 0.497787 1.287489 -0.705813 -0.033844 -0.018584 -0.001306 0.038632 0.006651 0.001283 0.006983 0.001592 -0.023003 -0.011350 -0.000864 0.012214 1.762452 2.188001 0.412078 -0.022528 1.791074 0.109676 1.308282 0.000281 46 H 4.488964 4.696541 10.771611 0.126226 1.063167 0.75717760E+01 0.73147567E+02 1.703768 1.593802 -1.055808 2.381913 0.997574 3.424129 9.436932 0.503967 1.258063 -0.713625 -0.005669 -0.035980 -0.009161 0.037558 0.003865 -0.001319 0.012892 -0.005634 -0.042287 -0.020030 0.003777 0.016253 1.768820 1.667323 0.005878 -0.194422 2.152793 0.311468 1.486344 0.000100 47 H 6.562107 7.995896 11.685202 0.136542 1.040700 0.72617303E+01 0.69948339E+02 1.732854 1.601932 -1.046707 2.400547 0.997083 3.438824 9.699616 0.479832 1.325194 -0.699119 0.030208 0.020769 0.003016 0.036783 0.005707 -0.004021 0.007917 -0.002749 -0.038294 -0.016958 0.004025 0.012933 1.811170 2.239965 0.455440 -0.033198 1.741521 0.128368 1.452024 0.000070 48 H 4.651228 8.932706 12.639821 0.118597 1.177139 0.84907427E+01 0.83960217E+02 1.791157 1.665541 -1.053826 2.384753 0.997228 3.421029 9.374557 0.505571 1.225170 -0.722200 0.002029 0.037079 0.016368 0.040582 0.005195 -0.003684 0.005314 -0.007372 -0.031326 -0.013459 0.001410 0.012049 1.862499 1.628341 0.047252 0.000632 2.241089 0.528118 1.718067 0.000235 49 H 5.990978 4.716169 9.196079 0.095988 1.300977 0.10643176E+02 0.11123752E+03 1.905142 1.851306 -1.236884 2.274784 0.994871 3.755921 10.543172 0.485299 1.207582 -0.725616 -0.026399 0.003256 -0.021444 0.034167 0.000069 0.008226 -0.003814 -0.005711 -0.026630 -0.013936 0.005014 0.008922 1.950197 2.175948 -0.131476 0.104891 1.604763 0.128633 2.069880 -0.000008 50 H 6.644307 3.866795 10.342169 0.102302 1.114593 0.85790279E+01 0.85885562E+02 1.799691 1.727728 -0.929248 2.432921 0.997193 3.614557 10.288379 0.468900 1.304801 -0.704028 -0.003491 -0.027649 0.022567 0.035860 0.007112 -0.002205 0.001533 -0.015466 0.021275 -0.014370 0.006524 0.007847 1.860728 1.656399 -0.046654 -0.160166 2.082724 -0.357028 1.843062 -0.000114 51 H 7.403321 5.883167 7.565840 0.100505 1.340438 0.11281358E+02 0.11957576E+03 1.953539 1.917760 -1.168584 2.311230 0.995992 3.698697 10.438380 0.472678 1.222527 -0.723756 -0.031601 0.006953 -0.016656 0.036392 -0.011025 -0.001206 -0.001364 0.023296 0.006406 -0.017258 0.002257 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0.118597 1.177138 0.84907372E+01 0.83960146E+02 1.791156 1.665540 -1.053826 2.384753 0.997228 3.421028 9.374552 0.505571 1.225169 -0.722201 0.002029 0.037079 -0.016368 0.040582 0.005195 0.003684 -0.005314 -0.007372 -0.031326 -0.013459 0.001410 0.012049 1.862498 1.628341 0.047252 -0.000632 2.241088 -0.528118 1.718066 0.000234 61 H 0.653328 13.638169 18.156921 0.095988 1.300977 0.10643174E+02 0.11123749E+03 1.905141 1.851305 -1.236884 2.274784 0.994871 3.755921 10.543168 0.485300 1.207581 -0.725616 -0.026399 0.003256 0.021444 0.034167 0.000069 -0.008227 0.003814 -0.005711 -0.026630 -0.013936 0.005014 0.008922 1.950196 2.175947 -0.131476 -0.104891 1.604762 -0.128633 2.069879 -0.000007 62 H 1.306657 12.788795 17.010831 0.102302 1.114593 0.85790279E+01 0.85885562E+02 1.799691 1.727728 -0.929248 2.432922 0.997193 3.614557 10.288379 0.468900 1.304801 -0.704028 -0.003491 -0.027649 -0.022567 0.035860 0.007112 0.002205 -0.001533 -0.015466 0.021275 -0.014370 0.006524 0.007847 1.860728 1.656399 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-0.015427 0.005906 0.003694 -0.001028 0.008571 -0.018994 0.004774 0.014220 1.659911 1.591837 -0.368849 -0.056502 1.880461 0.237605 1.507437 0.000112 66 H 5.717691 14.637433 24.065169 0.120957 1.077877 0.76329831E+01 0.72502561E+02 1.606065 1.516354 -0.861914 2.477123 0.999241 3.123946 8.025487 0.570833 1.129635 -0.747099 0.020772 -0.021030 0.028026 0.040733 -0.013027 0.006620 -0.002848 -0.007632 0.000015 -0.014556 -0.001514 0.016070 1.635876 1.560503 -0.221866 0.371270 1.502897 -0.152347 1.844229 0.000251 67 H 3.339234 17.661991 22.998402 0.113012 1.025713 0.71908427E+01 0.68627999E+02 1.666567 1.556377 -0.927375 2.439382 0.998516 3.410394 9.364897 0.508046 1.263227 -0.712363 -0.016961 0.034213 0.008443 0.039109 -0.011256 0.006222 0.002011 -0.007156 -0.005541 -0.014080 0.001030 0.013051 1.720954 1.433015 -0.343833 -0.033895 2.171531 0.225814 1.558314 0.000265 68 H 2.868453 16.598489 21.015310 0.125487 1.078593 0.78424708E+01 0.75838819E+02 1.675007 1.590122 -0.887804 2.460657 0.998973 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0.136542 1.040700 0.72617354E+01 0.69948395E+02 1.732854 1.601932 -1.046707 2.400547 0.997083 3.438825 9.699617 0.479833 1.325193 -0.699119 0.030208 -0.020769 0.003016 0.036783 -0.005707 -0.004021 -0.007917 -0.002749 -0.038294 -0.016958 0.004025 0.012933 1.811170 2.239965 -0.455441 -0.033198 1.741521 -0.128368 1.452024 0.000070 72 H 9.988878 -0.010706 26.316321 0.118597 1.177139 0.84907466E+01 0.83960253E+02 1.791156 1.665540 -1.053826 2.384753 0.997228 3.421030 9.374555 0.505571 1.225168 -0.722201 0.002029 -0.037079 0.016368 0.040582 -0.005195 -0.003684 -0.005314 -0.007372 -0.031326 -0.013459 0.001410 0.012049 1.862498 1.628341 -0.047252 0.000632 2.241088 -0.528118 1.718066 0.000234 73 H 0.653328 4.205831 22.872579 0.095988 1.300977 0.10643174E+02 0.11123750E+03 1.905142 1.851306 -1.236885 2.274784 0.994871 3.755921 10.543172 0.485299 1.207582 -0.725616 -0.026399 -0.003256 -0.021444 0.034167 -0.000069 0.008226 0.003814 -0.005711 -0.026630 -0.013936 0.005014 0.008922 1.950197 2.175948 0.131476 0.104891 1.604763 -0.128633 2.069880 -0.000007 74 H 1.306657 5.055205 24.018669 0.102302 1.114594 0.85790293E+01 0.85885579E+02 1.799691 1.727729 -0.929248 2.432922 0.997193 3.614557 10.288379 0.468900 1.304801 -0.704028 -0.003491 0.027649 0.022567 0.035860 -0.007112 -0.002205 -0.001533 -0.015466 0.021275 -0.014370 0.006524 0.007846 1.860729 1.656399 0.046654 -0.160166 2.082725 0.357028 1.843062 -0.000114 75 H 2.065671 3.038833 21.242340 0.100506 1.340437 0.11281347E+02 0.11957561E+03 1.953537 1.917759 -1.168584 2.311230 0.995992 3.698696 10.438374 0.472679 1.222526 -0.723756 -0.031601 -0.006953 -0.016656 0.036392 0.011026 -0.001206 0.001364 0.023296 0.006406 -0.017258 0.002257 0.015000 1.972803 2.080920 -0.015579 0.243175 1.783650 0.166480 2.053837 -0.000008 76 H 3.071284 2.460688 22.311842 0.101426 1.069394 0.80273470E+01 0.78968332E+02 1.740091 1.662663 -0.894560 2.445247 0.997790 3.577234 10.064269 0.482123 1.291420 -0.706470 0.011883 -0.027690 0.021887 0.037242 -0.004876 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6.024072 8.911294 14.713179 0.118597 1.177139 0.84907454E+01 0.83960245E+02 1.791157 1.665541 -1.053826 2.384753 0.997228 3.421030 9.374558 0.505571 1.225169 -0.722201 -0.002029 -0.037079 -0.016368 0.040582 0.005195 -0.003684 0.005314 -0.007372 -0.031326 -0.013459 0.001410 0.012049 1.862499 1.628341 0.047252 0.000632 2.241089 0.528118 1.718067 0.000235 97 H 4.684322 13.127831 18.156921 0.095988 1.300977 0.10643170E+02 0.11123744E+03 1.905142 1.851306 -1.236884 2.274784 0.994871 3.755920 10.543168 0.485299 1.207582 -0.725616 0.026399 -0.003256 0.021444 0.034167 0.000069 0.008227 -0.003814 -0.005711 -0.026630 -0.013936 0.005014 0.008922 1.950197 2.175947 -0.131476 0.104891 1.604763 0.128633 2.069880 -0.000007 98 H 4.030993 13.977205 17.010831 0.102302 1.114595 0.85790465E+01 0.85885793E+02 1.799693 1.727730 -0.929250 2.432920 0.997193 3.614561 10.288393 0.468899 1.304800 -0.704028 0.003491 0.027649 -0.022567 0.035860 0.007112 -0.002205 0.001533 -0.015466 0.021275 -0.014370 0.006524 0.007847 1.860730 1.656401 -0.046654 -0.160167 2.082727 -0.357028 1.843064 -0.000113 99 H 3.271979 11.960833 19.787160 0.100505 1.340438 0.11281347E+02 0.11957561E+03 1.953537 1.917759 -1.168583 2.311231 0.995993 3.698696 10.438374 0.472679 1.222527 -0.723756 0.031601 -0.006953 0.016656 0.036392 -0.011025 -0.001206 -0.001364 0.023296 0.006406 -0.017258 0.002257 0.015000 1.972803 2.080920 0.015579 0.243175 1.783651 -0.166480 2.053838 -0.000008 100 H 2.266366 11.382688 18.717658 0.101426 1.069395 0.80273528E+01 0.78968402E+02 1.740092 1.662663 -0.894560 2.445247 0.997790 3.577235 10.064272 0.482123 1.291420 -0.706470 -0.011883 -0.027689 -0.021887 0.037242 0.004876 0.003649 0.005809 0.000430 -0.025141 -0.010874 -0.000468 0.011342 1.794374 1.442738 0.178651 0.048537 2.068845 0.348365 1.871540 -0.000003 101 H 10.499158 13.010060 21.975400 0.133080 1.099835 0.79000683E+01 0.75752772E+02 1.640221 1.553454 -0.874227 2.475740 0.999210 3.107519 8.043763 0.557624 1.145505 -0.743856 -0.022748 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0.013633 107 C 1.961053 2.756184 11.649916 -0.076466 35.537001 0.41951073E+03 0.98216223E+04 9.545440 6.939267 -0.088268 1.946294 0.999638 29.267762 85.277581 0.607786 0.430443 -1.050425 -0.037151 0.002130 -0.001756 0.037253 0.016324 -0.008931 0.015183 0.023354 -0.019914 -0.030000 0.006566 0.023435 11.559661 14.467715 -2.207775 3.454416 12.802605 -4.038126 7.408665 0.000251 108 C 0.813458 3.363059 11.116259 -0.253665 39.256558 0.49209732E+03 0.11930389E+05 10.006808 7.381073 0.073681 1.978114 0.999757 31.261978 91.196131 0.608532 0.415164 -1.065253 0.040273 -0.001678 0.027092 0.048566 -0.003148 0.007392 -0.028397 -0.041118 -0.083967 -0.039964 -0.006160 0.046123 12.171881 17.238874 -1.596946 4.682761 11.525196 -3.044136 7.751574 0.000651 109 C 10.289922 2.639841 11.114618 0.279407 33.032649 0.33662483E+03 0.74117754E+04 9.101997 6.218296 0.006047 2.023140 0.999461 24.616203 68.124482 0.645806 0.430753 -1.056943 -0.046181 0.021078 -0.012090 0.052184 -0.023845 0.018502 -0.015221 0.014828 -0.021319 -0.021899 -0.018644 0.040543 11.922854 14.394301 -2.861971 5.015512 12.398460 -5.090304 8.975801 -0.001116 110 C 10.250423 1.400754 11.676996 -0.221626 38.746861 0.46224227E+03 0.11049621E+05 9.950349 7.175711 0.020398 1.970363 0.999344 30.509358 88.821253 0.613390 0.417726 -1.061977 0.018635 -0.021940 0.029756 0.041401 0.021425 0.000908 0.001569 0.038708 -0.060477 -0.020770 -0.018219 0.038988 12.229392 14.523386 -1.615883 3.572466 13.371933 -4.992762 8.792857 0.000607 111 C 0.726988 0.830281 12.245938 -0.081285 34.681342 0.42489514E+03 0.99541768E+04 9.323535 6.936683 0.011713 1.977190 0.999626 29.168476 84.314768 0.615643 0.424672 -1.056652 -0.010798 0.025377 -0.011057 0.029713 0.003890 -0.003775 -0.008384 -0.035236 -0.012917 -0.016675 -0.006340 0.023015 11.182206 15.726310 -0.633334 3.027272 10.360844 -3.392050 7.459464 0.000415 112 C 9.246945 4.279883 9.772953 -0.076798 28.718203 0.37815879E+03 0.86765925E+04 8.499300 6.604260 -0.424585 1.871571 0.996513 28.586266 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6.084269 19.690878 0.282784 32.077025 0.34642685E+03 0.76836033E+04 8.974132 6.345372 0.061799 2.043918 0.999669 24.665104 68.541372 0.633605 0.435847 -1.053693 0.007541 -0.020749 0.047044 0.051966 -0.008369 0.017524 -0.024651 -0.002198 0.098480 -0.025972 -0.022907 0.048879 11.406054 7.371424 0.089698 4.477174 10.234353 -5.057821 16.612385 -0.001316 211 C 0.330934 5.575536 18.814214 -0.219550 34.635197 0.42373653E+03 0.98966599E+04 9.158078 6.829125 0.056365 1.982287 0.999655 29.884149 85.582828 0.635401 0.412730 -1.066751 -0.022004 0.011512 -0.034633 0.042616 0.025641 -0.013380 -0.006496 -0.029807 -0.026712 -0.029124 -0.008332 0.037455 10.780179 7.879870 1.116155 3.699496 8.917996 -3.565576 15.542670 0.000609 212 C 0.156927 6.141191 17.594270 -0.069158 31.562187 0.38157457E+03 0.86953039E+04 8.702191 6.545105 0.007258 1.981715 0.999647 28.304573 80.485590 0.638433 0.421003 -1.059782 0.014506 -0.004964 0.023335 0.027921 0.007182 0.004390 0.022207 0.020962 -0.006097 -0.028445 0.005852 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0.98182598E+04 9.874001 6.761563 0.043151 2.016968 0.999267 27.139792 75.196618 0.654221 0.404330 -1.081723 -0.036302 0.014699 0.013617 0.041465 0.004282 -0.000581 0.007992 0.004163 -0.036468 -0.015644 0.004061 0.011583 12.817588 18.394557 -3.031483 -4.495841 12.203831 4.160907 7.854376 0.013633 219 C 7.298703 11.678184 15.703084 -0.076465 35.536988 0.41951059E+03 0.98216177E+04 9.545437 6.939265 -0.088267 1.946294 0.999638 29.267755 85.277550 0.607786 0.430443 -1.050425 -0.037151 0.002130 0.001756 0.037253 0.016324 0.008931 -0.015183 0.023354 -0.019914 -0.030001 0.006566 0.023435 11.559658 14.467708 -2.207775 -3.454412 12.802602 4.038127 7.408663 0.000251 220 C 6.151108 12.285059 16.236741 -0.253665 39.256552 0.49209726E+03 0.11930387E+05 10.006806 7.381072 0.073682 1.978114 0.999757 31.261978 91.196123 0.608532 0.415163 -1.065253 0.040273 -0.001678 -0.027092 0.048566 -0.003148 -0.007392 0.028397 -0.041119 -0.083967 -0.039964 -0.006160 0.046123 12.171879 17.238870 -1.596946 -4.682759 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-0.006121 0.021693 0.025160 -0.025174 -0.003560 -0.042446 0.076317 0.019606 -0.071451 0.025370 0.046081 9.306832 7.285375 0.269978 -3.662121 6.492199 0.404272 14.142921 0.059762 273 O 8.431032 9.105793 26.990299 -0.528487 32.861000 0.50140834E+03 0.11859655E+05 8.186008 6.940872 0.403603 2.177313 0.998855 27.288521 71.433852 0.718717 0.360303 -1.136577 -0.002181 -0.021891 -0.011722 0.024928 0.028850 -0.006492 -0.003374 -0.076296 0.101027 -0.064929 0.027005 0.037924 9.274875 9.715844 2.514836 1.804660 10.387619 3.359861 7.721163 0.065573 274 O 9.562613 7.305334 26.350513 -0.547941 34.625023 0.53197183E+03 0.12758514E+05 8.458211 7.133733 0.376633 2.160021 0.999107 27.691405 72.777938 0.711899 0.358737 -1.138846 -0.026586 0.009322 0.001579 0.028218 -0.016634 -0.013811 -0.045585 0.062986 0.056920 -0.070430 0.025891 0.044539 9.640079 15.380661 0.240234 1.616723 7.218956 0.927739 6.320621 0.060236 275 O 3.799660 5.819464 24.260470 -0.197019 30.196751 0.32828241E+03 0.69652370E+04 7.873946 5.568455 0.512488 2.298506 0.999332 22.312854 54.820495 0.815013 0.354204 -1.144613 0.140555 -0.108457 -0.044840 0.183110 0.063163 0.063205 0.123833 -0.089562 -0.042241 -0.112316 -0.070379 0.182696 10.550121 11.355512 4.699992 5.298357 10.385125 5.467630 9.909728 -0.000431 276 O 1.360887 5.389423 20.873348 -0.215864 30.392942 0.34188534E+03 0.73188592E+04 7.883314 5.666069 0.356637 2.238178 0.999057 22.623659 55.608993 0.812510 0.352139 -1.147696 0.131502 0.112026 -0.007911 0.172932 0.008503 0.126191 -0.039708 0.069217 0.282255 -0.119880 -0.061021 0.180901 10.324537 7.174440 -1.821845 4.942498 7.413682 -5.163710 16.385489 -0.000449 277 O 1.001130 9.104544 15.747669 -0.539498 34.246164 0.53813744E+03 0.12936646E+05 8.383341 7.179047 0.444997 2.184370 0.999212 27.611499 72.525138 0.709424 0.359146 -1.139135 -0.006988 -0.025969 0.003527 0.027123 -0.014358 -0.037864 -0.026478 -0.012706 -0.100077 -0.065472 0.031799 0.033673 9.359712 6.626981 1.103846 0.467938 10.744179 -3.538227 10.707976 0.066764 278 O 10.504175 7.299980 15.133868 -0.539937 32.761815 0.49436567E+03 0.11649374E+05 8.149688 6.854395 0.289851 2.132351 0.998882 27.524426 71.867731 0.729341 0.356387 -1.139924 0.011178 0.006121 0.021693 0.025160 -0.025174 0.003559 0.042446 0.076317 0.019605 -0.071451 0.025370 0.046081 9.306837 7.285379 0.269977 3.662124 6.492202 -0.404274 14.142931 0.059763 279 O 8.431032 8.738207 14.039201 -0.528487 32.860976 0.50140786E+03 0.11859641E+05 8.186005 6.940870 0.403601 2.177313 0.998855 27.288504 71.433803 0.718717 0.360303 -1.136577 -0.002181 0.021891 0.011722 0.024928 -0.028850 0.006492 -0.003374 -0.076296 0.101027 -0.064929 0.027005 0.037924 9.274872 9.715842 -2.514836 -1.804660 10.387615 3.359859 7.721160 0.065574 280 O 9.562613 10.538666 14.678987 -0.547939 34.624927 0.53196994E+03 0.12758456E+05 8.458193 7.133718 0.376636 2.160023 0.999107 27.691367 72.777786 0.711900 0.358737 -1.138846 -0.026586 -0.009323 -0.001579 0.028218 0.016634 0.013811 -0.045585 0.062986 0.056918 -0.070430 0.025892 0.044539 9.640058 15.380627 -0.240231 -1.616719 7.218940 0.927736 6.320606 0.060237 281 O 3.799660 12.024536 16.769030 -0.197019 30.196753 0.32828244E+03 0.69652379E+04 7.873946 5.568455 0.512487 2.298506 0.999332 22.312855 54.820496 0.815013 0.354204 -1.144613 0.140554 0.108457 0.044840 0.183110 -0.063163 -0.063205 0.123833 -0.089561 -0.042240 -0.112316 -0.070379 0.182696 10.550121 11.355511 -4.699992 -5.298356 10.385126 5.467630 9.909727 -0.000431 282 O 1.360887 12.454577 20.156152 -0.215865 30.392933 0.34188522E+03 0.73188561E+04 7.883313 5.666068 0.356636 2.238177 0.999057 22.623655 55.608982 0.812510 0.352139 -1.147696 0.131502 -0.112026 0.007912 0.172932 -0.008504 -0.126191 -0.039708 0.069218 0.282254 -0.119880 -0.061021 0.180901 10.324535 7.174438 1.821845 -4.942496 7.413681 -5.163709 16.385485 -0.000451 283 O 1.001130 8.739456 25.281831 -0.539498 34.246232 0.53813883E+03 0.12936688E+05 8.383353 7.179057 0.444998 2.184370 0.999212 27.611530 72.525251 0.709424 0.359147 -1.139135 -0.006988 0.025969 -0.003527 0.027123 0.014359 0.037864 -0.026477 -0.012705 -0.100077 -0.065473 0.031800 0.033673 9.359725 6.626991 -1.103848 -0.467939 10.744193 -3.538231 10.707990 0.066763 284 O 10.504175 10.544020 25.895632 -0.539938 32.761861 0.49436654E+03 0.11649400E+05 8.149697 6.854403 0.289848 2.132350 0.998882 27.524447 71.867812 0.729340 0.356387 -1.139923 0.011178 -0.006122 -0.021693 0.025160 0.025174 -0.003559 0.042446 0.076317 0.019605 -0.071451 0.025369 0.046081 9.306847 7.285387 -0.269977 -3.662128 6.492209 -0.404274 14.142947 0.059762 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.901288 The total net atomic charge of the unit cell is 0.000012 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 292044 The rms potential error without charges in kcal/mol is= 4.09242 The rms potential error with partial charges in kcal/mol is= 0.86597 The RRMSE value at monopole order= 0.21160 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.86206 The RRMSE value at monopole order with cloud penetration is= 0.21065 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.58031 The RRMSE value at dipole order= 0.14180 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.56611 The RRMSE value at dipole order with cloud penetration= 0.13833 ****************************************************** 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.