282 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.086100 0.000000 0.000000 }, { 0.000000 14.655500 0.000000 }, { -5.226733 0.000000 20.924380 }] Cu 6.127388 10.863243 10.561999 0.517759 Cu -1.881387 10.863243 20.824571 0.517736 Cu 0.731979 3.792257 10.362381 0.517802 Cu 8.740754 3.792257 0.099809 0.517783 Cu -2.613367 0.000000 10.462190 0.554448 Cu 0.000000 0.000000 0.000000 0.554438 H -1.463622 1.612105 12.841292 0.091795 H -2.033923 1.928664 15.076016 0.146779 H 6.829021 14.338941 14.368772 0.116688 H 6.446711 0.178797 9.773778 0.103740 H 5.762842 4.102074 9.221374 0.141244 H 8.054167 4.405443 9.464097 0.099858 H 3.756925 3.473353 10.284333 0.122568 H 4.500673 0.013190 8.390676 0.139964 H 2.189062 14.378511 8.263038 0.119817 H 5.107263 9.082013 8.526685 0.110114 H 4.543365 9.030719 6.294054 0.147149 H 5.309985 12.934944 6.210356 0.126012 H 5.074362 10.352645 13.414620 0.119222 H 5.927608 10.255919 15.582386 0.152785 H -2.585163 11.051713 13.973301 0.121721 H 7.604603 8.300875 11.215468 0.109252 H -1.319998 8.123544 8.777777 0.139631 H 9.983721 10.069794 7.806886 0.119834 H 5.709622 1.612105 18.545278 0.091793 H 6.279923 1.928664 16.310554 0.146782 H -2.583020 14.338941 17.017798 0.116688 H 3.026023 0.178797 0.688412 0.103741 H 3.709892 4.102074 1.240816 0.141252 H 1.418567 4.405443 0.998093 0.099857 H 5.715808 3.473353 0.177857 0.122569 H 4.972060 0.013190 2.071514 0.139963 H 7.283672 14.378511 2.199152 0.119817 H 4.365471 9.082013 1.935505 0.110118 H 4.929368 9.030719 4.168136 0.147149 H 4.162749 12.934944 4.251834 0.126016 H -0.828361 10.352645 17.971950 0.119221 H -1.681608 10.255919 15.804184 0.152789 H 6.831164 11.051713 17.413269 0.121723 H -3.358603 8.300875 20.171102 0.109262 H 10.792732 8.123544 1.684413 0.139646 H -0.510988 10.069794 2.655304 0.119848 H 8.322989 13.043395 8.083088 0.091793 H 8.893290 12.726836 5.848364 0.146779 H 0.030346 0.316559 6.555608 0.116689 H 0.412656 14.476703 11.150602 0.103742 H 1.096525 10.553426 11.703006 0.141251 H -1.194800 10.250057 11.460283 0.099859 H 3.102442 11.182146 10.640047 0.122568 H 2.358694 -0.013190 12.533704 0.139965 H 4.670305 0.276989 12.661342 0.119818 H 1.752104 5.573487 12.397695 0.110099 H 2.316002 5.624781 14.630326 0.147134 H 1.549382 1.720556 14.714024 0.126012 H 1.785005 4.302855 7.509760 0.119207 H 0.931759 4.399581 5.341994 0.152786 H 9.444530 3.603787 6.951079 0.121723 H -0.745236 6.354625 9.708912 0.109253 H 8.179365 6.531956 12.146603 0.139639 H -3.124354 4.585706 13.117494 0.119837 H 1.149745 13.043395 2.379102 0.091790 H 0.579444 12.726836 4.613826 0.146777 H 9.442387 0.316559 3.906582 0.116689 H 3.833344 14.476703 20.235968 0.103742 H 3.149475 10.553426 19.683564 0.141247 H 5.440800 10.250057 19.926287 0.099855 H 1.143559 11.182146 20.746523 0.122569 H 1.887307 -0.013190 18.852866 0.139968 H -0.424305 0.276989 18.725228 0.119821 H 2.493896 5.573487 18.988875 0.110110 H 1.929999 5.624781 16.756244 0.147135 H 2.696618 1.720556 16.672546 0.126007 H 7.687728 4.302855 2.952430 0.119217 H 8.540975 4.399581 5.120196 0.152784 H 0.028203 3.603787 3.511111 0.121717 H 10.217970 6.354625 0.753278 0.109257 H -3.933365 6.531956 19.239967 0.139651 H 7.370355 4.585706 18.269076 0.119850 C -2.242723 1.209079 13.178175 0.100075 C -2.577920 1.406928 14.515242 -0.097980 C -3.718005 0.820708 14.986041 0.097888 C 7.628406 0.077674 14.071646 0.035312 C 6.749811 1.068386 9.736114 0.038646 C 5.832872 2.091340 9.482929 0.087149 C 6.328436 3.370765 9.390862 -0.067705 C 7.698965 3.540769 9.560349 0.105863 C 3.453832 2.693681 9.857475 0.025391 C 4.393191 1.792368 9.353198 0.092197 C 3.916289 0.658032 8.746391 -0.088485 C 2.528446 0.496821 8.675248 0.097970 C 5.146534 9.877807 8.030777 0.091168 C 4.815264 9.836772 6.695802 -0.071723 C 4.890993 10.996022 5.957171 0.089904 C 5.256113 12.118633 6.672785 0.038125 C 5.995190 10.478682 13.550628 0.076677 C 6.493151 10.427388 14.852125 -0.081015 C 7.845191 10.638427 15.027890 0.083408 C 8.581055 10.884640 13.877049 0.045168 C 8.119155 8.648211 10.510316 0.039463 C 9.275964 7.950609 10.127400 0.089906 C -2.112002 8.520708 9.093736 -0.083109 C 9.495922 9.691682 8.516223 0.104442 C 6.488723 1.209079 18.208395 0.100082 C 6.823920 1.406928 16.871328 -0.097980 C -4.122094 0.820708 16.400529 0.097887 C -3.382406 0.077674 17.314924 0.035310 C 2.722922 1.068386 0.726076 0.038647 C 3.639861 2.091340 0.979261 0.087158 C 3.144297 3.370765 1.071328 -0.067714 C 1.773769 3.540769 0.901841 0.105866 C 6.018901 2.693681 0.604715 0.025374 C 5.079543 1.792368 1.108992 0.092191 C 5.556445 0.658032 1.715799 -0.088498 C 6.944287 0.496821 1.786942 0.097956 C 4.326200 9.877807 2.431413 0.091159 C 4.657470 9.836772 3.766388 -0.071724 C 4.581741 10.996022 4.505019 0.089899 C 4.216621 12.118633 3.789405 0.038122 C -1.749189 10.478682 17.835942 0.076673 C -2.247150 10.427388 16.534445 -0.081016 C -3.599190 10.638427 16.358680 0.083402 C -4.335055 10.884640 17.509521 0.045162 C -3.873154 8.648211 20.876254 0.039453 C 0.196770 7.950609 0.334790 0.089915 C 11.584735 8.520708 1.368454 -0.083118 C -0.023189 9.691682 1.945967 0.104438 C 9.102090 13.446421 7.746205 0.100082 C 9.437287 13.248572 6.409138 -0.097979 C -1.508728 13.834792 5.938339 0.097887 C -0.769039 14.577826 6.852734 0.035306 C 0.109556 13.587114 11.188266 0.038636 C 1.026495 12.564160 11.441451 0.087152 C 0.530931 11.284735 11.533518 -0.067711 C -0.839598 11.114731 11.364031 0.105866 C 3.405535 11.961819 11.066905 0.025379 C 2.466176 12.863132 11.571182 0.092192 C 2.943078 13.997468 12.177989 -0.088504 C 4.330921 14.158679 12.249132 0.097958 C 1.712833 4.777693 12.893603 0.091178 C 2.044103 4.818728 14.228578 -0.071711 C 1.968374 3.659478 14.967209 0.089913 C 1.603254 2.536867 14.251595 0.038133 C 0.864177 4.176817 7.373752 0.076685 C 0.366216 4.228112 6.072255 -0.081014 C -0.985824 4.017073 5.896490 0.083417 C -1.721688 3.770860 7.047331 0.045175 C -1.259788 6.007289 10.414064 0.039467 C -2.416597 6.704891 10.796980 0.089920 C 8.971369 6.134792 11.830644 -0.083101 C -2.636555 4.963818 12.408157 0.104452 C 0.370644 13.446421 2.715985 0.100083 C 0.035447 13.248572 4.053052 -0.097981 C -1.104639 13.834792 4.523851 0.097886 C 10.241773 14.577826 3.609456 0.035308 C 4.136445 13.587114 20.198304 0.038643 C 3.219506 12.564160 19.945119 0.087155 C 3.715070 11.284735 19.853052 -0.067713 C 5.085598 11.114731 20.022539 0.105864 C 0.840466 11.961819 20.319665 0.025371 C 1.779824 12.863132 19.815388 0.092191 C 1.302922 13.997468 19.208581 -0.088502 C -0.084920 14.158679 19.137438 0.097953 C 2.533167 4.777693 18.492967 0.091158 C 2.201897 4.818728 17.157992 -0.071718 C 2.277626 3.659478 16.419361 0.089892 C 2.642746 2.536867 17.134975 0.038124 C 8.608556 4.176817 3.088438 0.076671 C 9.106517 4.228112 4.389935 -0.081017 C 10.458557 4.017073 4.565700 0.083393 C 11.194422 3.770860 3.414859 0.045166 C 10.732521 6.007289 0.048126 0.039456 C 6.662597 6.704891 20.589590 0.089915 C -4.725368 6.134792 19.555926 -0.083120 C 6.882556 4.963818 18.978413 0.104439 N -2.979800 0.477769 12.369447 -0.091021 N 7.981535 14.551446 12.822460 -0.118227 N 8.036553 1.321926 9.926526 -0.071900 N 8.523461 2.558850 9.844921 -0.136164 N 2.143661 2.485573 9.751180 -0.097696 N 1.669039 1.377617 9.159438 -0.141487 N 5.508455 10.966711 8.633399 -0.090006 N 5.538059 12.120098 7.982651 -0.116383 N 6.764038 10.694118 12.504828 -0.110477 N 8.077207 10.899295 12.652345 -0.108437 N 7.716657 9.759097 9.939499 -0.089498 N 8.389842 10.302816 8.913786 -0.130593 N 7.225800 0.477769 19.017123 -0.091016 N -3.735534 14.551446 18.564110 -0.118225 N 1.436180 1.321926 0.535664 -0.071892 N 0.949272 2.558850 0.617269 -0.136153 N 7.329072 2.485573 0.711010 -0.097701 N 7.803694 1.377617 1.302752 -0.141497 N 3.964279 10.966711 1.828791 -0.090002 N 3.934675 12.120098 2.479539 -0.116379 N -2.518038 10.694118 18.881742 -0.110475 N -3.831207 10.899295 18.734225 -0.108440 N 1.756076 9.759097 0.522691 -0.089490 N 1.082892 10.302816 1.548404 -0.130587 N 9.839167 14.177731 8.554933 -0.091022 N -1.122168 0.104054 8.101920 -0.118234 N -1.177186 13.333574 10.997854 -0.071900 N -1.664094 12.096650 11.079459 -0.136159 N 4.715706 12.169927 11.173200 -0.097697 N 5.190328 13.277883 11.764942 -0.141496 N 1.350912 3.688789 12.290981 -0.090008 N 1.321308 2.535401 12.941729 -0.116378 N 0.095329 3.961382 8.419552 -0.110479 N -1.217840 3.756205 8.272035 -0.108430 N -0.857290 4.896403 10.984881 -0.089497 N -1.530475 4.352683 12.010594 -0.130587 N -0.366433 14.177731 1.907257 -0.091016 N 10.594901 0.104054 2.360270 -0.118223 N 5.423187 13.333574 20.388716 -0.071892 N 5.910095 12.096650 20.307111 -0.136158 N -0.469705 12.169927 20.213370 -0.097692 N -0.944327 13.277883 19.621628 -0.141495 N 2.895088 3.688789 19.095589 -0.090012 N 2.924692 2.535401 18.444841 -0.116392 N 9.377405 3.961382 2.042638 -0.110483 N 10.690574 3.756205 2.190155 -0.108448 N 5.103291 4.896403 20.401689 -0.089500 N 5.776475 4.352683 19.375976 -0.130588 B 7.366367 6.442558 7.432340 1.083287 B 7.048494 1.316064 5.821163 1.141081 B 5.648389 3.381024 13.211654 1.154602 B 2.106366 6.442558 3.029850 1.083297 B 2.424239 1.316064 4.641027 1.141077 B -1.402389 3.381024 18.174916 1.154613 B -0.507000 8.212942 13.492040 1.083282 B -0.189127 13.339436 15.103217 1.141082 B 1.210978 11.274476 7.712726 1.154615 B 4.753001 8.212942 17.894530 1.083298 B 4.435128 13.339436 16.283353 1.141082 B 8.261756 11.274476 2.749464 1.154612 F 6.759267 6.572992 8.677340 -0.495782 F 6.848374 5.391758 6.748113 -0.468792 F 8.695378 6.174362 7.637399 -0.489177 F 7.215889 7.625257 6.781592 -0.487819 F 8.277284 1.574001 6.291961 -0.505910 F 6.394591 0.526132 6.687432 -0.504220 F 6.392876 2.428416 5.605641 -0.482084 F 7.147354 0.570099 4.777036 -0.492568 F 6.742384 2.762562 12.736670 -0.505933 F 5.543548 3.529044 14.458747 -0.467755 F 4.652176 2.733251 12.661342 -0.513481 F 5.453422 4.468462 12.458376 -0.535508 F 2.713466 6.572992 1.784850 -0.495775 F 2.624360 5.391758 3.714077 -0.468778 F 0.777356 6.174362 2.824791 -0.489169 F 2.256845 7.625257 3.680598 -0.487804 F 1.195449 1.574001 4.170229 -0.505918 F 3.078143 0.526132 3.774758 -0.504229 F 3.079858 2.428416 4.856549 -0.482091 F 2.325379 0.570099 5.685154 -0.492571 F -2.496384 2.762562 18.649900 -0.505926 F -1.297548 3.529044 16.927823 -0.467743 F -0.406176 2.733251 18.725228 -0.513472 F -1.207422 4.468462 18.928194 -0.535488 F 0.100100 8.082508 12.247040 -0.495785 F 0.010993 9.263742 14.176267 -0.468800 F -1.836011 8.481138 13.286981 -0.489185 F -0.356522 7.030243 14.142788 -0.487822 F -1.417917 13.081499 14.632419 -0.505910 F 0.464776 14.129368 14.236948 -0.504211 F 0.466491 12.227084 15.318739 -0.482080 F -0.287987 14.085401 16.147344 -0.492564 F 0.116983 11.892938 8.187710 -0.505919 F 1.315819 11.126456 6.465633 -0.467739 F 2.207191 11.922249 8.263038 -0.513473 F 1.405945 10.187038 8.466004 -0.535488 F 4.145901 8.082508 19.139530 -0.495774 F 4.235007 9.263742 17.210303 -0.468782 F 6.082011 8.481138 18.099589 -0.489173 F 4.602522 7.030243 17.243782 -0.487799 F 5.663918 13.081499 16.754151 -0.505914 F 3.781224 14.129368 17.149622 -0.504217 F 3.779509 12.227084 16.067831 -0.482082 F 4.533988 14.085401 15.239226 -0.492562 F 9.355751 11.892938 2.274480 -0.505923 F 8.156915 11.126456 3.996557 -0.467738 F 7.265543 11.922249 2.199152 -0.513471 F 8.066789 10.187038 1.996186 -0.535488 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 6.127388 10.863243 10.561999 0.517759 90.646314 0.13230104E+04 0.38580167E+05 17.537770 12.680419 0.914860 2.153121 0.991707 47.681704 124.344051 0.460861 0.455759 -1.107910 0.043754 0.051603 -0.006407 0.067958 0.169439 -0.020015 -0.021105 -0.081940 -0.344040 -0.119701 -0.114366 0.234068 22.796062 23.649724 -10.193437 2.116112 17.027276 2.743070 27.711185 0.639423 2 Cu -1.881387 10.863243 20.824571 0.517736 90.647492 0.13230277E+04 0.38580838E+05 17.538019 12.680576 0.914811 2.153106 0.991707 47.681651 124.344631 0.460854 0.455764 -1.107905 -0.043756 0.051608 0.006407 0.067964 -0.169413 -0.020009 0.021099 -0.081922 -0.343988 -0.119681 -0.114349 0.234030 22.796416 23.650108 10.193625 2.116171 17.027545 -2.743103 27.711594 0.639288 3 Cu 0.731979 3.792257 10.362381 0.517802 90.644203 0.13229807E+04 0.38579024E+05 17.537367 12.680180 0.914895 2.153136 0.991707 47.681628 124.342763 0.460871 0.455752 -1.107916 -0.043745 -0.051594 0.006406 0.067945 0.169490 -0.020025 -0.021115 -0.081968 -0.344145 -0.119739 -0.114401 0.234139 22.795472 23.649108 -10.193156 2.116048 17.026877 2.742989 27.710432 0.639159 4 Cu 8.740754 3.792257 0.099809 0.517783 90.643924 0.13229669E+04 0.38578597E+05 17.537549 12.680260 0.914854 2.153127 0.991707 47.680778 124.341297 0.460861 0.455763 -1.107907 0.043755 -0.051607 -0.006407 0.067962 -0.169407 -0.020010 0.021098 -0.081921 -0.343984 -0.119679 -0.114345 0.234023 22.795782 23.649448 10.193334 2.116091 17.027085 -2.743020 27.710814 0.639718 5 Cu -2.613367 0.000000 10.462190 0.554448 94.572923 0.13848233E+04 0.40802513E+05 18.018718 12.990010 0.813297 2.134758 0.991102 46.989176 122.742395 0.454944 0.456937 -1.108384 -0.000005 -0.000005 0.000000 0.000007 0.169988 -0.024392 -0.026917 -0.030466 -0.330619 -0.115583 -0.114071 0.229654 23.657444 21.327183 -10.451925 -1.987242 18.251497 1.078262 31.393652 0.602987 6 Cu 0.000000 0.000000 0.000000 0.554438 94.573501 0.13848365E+04 0.40803009E+05 18.018799 12.990086 0.813283 2.134752 0.991102 46.989337 122.743074 0.454941 0.456938 -1.108383 0.000000 -0.000001 0.000000 0.000001 -0.169978 -0.024388 0.026914 -0.030460 -0.330597 -0.115578 -0.114063 0.229640 23.657524 21.327272 10.451957 -1.987241 18.251576 -1.078266 31.393724 0.602904 7 H -1.463622 1.612105 12.841292 0.091795 1.174861 0.86612128E+01 0.88273555E+02 1.940748 1.794615 -1.524321 2.143264 0.991262 4.159147 12.565497 0.430982 1.394425 -0.681777 0.037206 0.014941 -0.008943 0.041080 0.007524 -0.004673 0.010242 0.016206 0.037495 -0.021073 0.004781 0.016292 2.018265 2.419012 0.433918 -0.376209 1.839656 -0.213733 1.796127 0.000164 8 H -2.033923 1.928664 15.076016 0.146779 0.881956 0.62532882E+01 0.58312564E+02 1.580276 1.511950 -0.921531 2.466721 0.998974 3.336414 9.410299 0.479131 1.370875 -0.689799 0.023774 0.020319 0.023259 0.038976 0.008116 -0.000611 0.001650 0.005561 0.003498 -0.009435 0.001406 0.008028 1.595887 1.573327 0.275861 0.261306 1.514967 0.260247 1.699367 0.000545 9 H 6.829021 14.338941 14.368772 0.116688 0.963208 0.69331423E+01 0.66960911E+02 1.725342 1.626181 -1.300121 2.271252 0.993948 3.787974 11.207792 0.443380 1.430339 -0.676207 -0.037043 -0.015549 0.011386 0.041757 0.005486 0.000298 0.001347 0.002534 -0.002791 -0.005340 -0.000917 0.006257 1.764570 2.168011 0.380442 -0.284139 1.513939 -0.111358 1.611760 -0.000028 10 H 6.446711 0.178797 9.773778 0.103740 1.077942 0.81378092E+01 0.81708775E+02 1.841323 1.748191 -1.494872 2.168961 0.990922 4.025618 12.096722 0.433155 1.408320 -0.679655 -0.014083 -0.038370 -0.002606 0.040956 -0.000555 0.000443 0.002033 -0.002012 -0.048695 -0.016404 0.007002 0.009402 1.874533 1.798890 0.300100 -0.007358 2.282855 -0.049525 1.541852 0.000234 11 H 5.762842 4.102074 9.221374 0.141244 1.055165 0.79926858E+01 0.78902539E+02 1.758179 1.693557 -1.076466 2.393510 0.996810 3.439324 9.839149 0.461073 1.345669 -0.696047 -0.022881 0.032384 -0.009271 0.040721 -0.010186 0.005607 -0.000368 0.004432 -0.023077 -0.010930 -0.004282 0.015212 1.757555 1.841373 -0.255653 0.036826 2.011296 -0.181607 1.419995 0.000186 12 H 8.054167 4.405443 9.464097 0.099858 1.044672 0.72891624E+01 0.71229820E+02 1.810346 1.656473 -1.328842 2.243424 0.993083 3.938701 11.692012 0.444017 1.411635 -0.678974 0.013237 0.040209 -0.009652 0.043419 0.004266 0.000856 -0.001547 -0.004040 -0.032351 -0.011023 0.000876 0.010147 1.907357 1.691256 0.510021 -0.046589 2.568363 -0.147582 1.462454 -0.000011 13 H 3.756925 3.473353 10.284333 0.122568 1.200254 0.92418337E+01 0.94499032E+02 1.903893 1.809812 -1.292650 2.281056 0.994231 3.637449 10.551124 0.450709 1.329047 -0.699010 0.019871 0.037749 0.025203 0.049548 0.005076 0.000762 0.008344 -0.015598 -0.023582 -0.011105 -0.004967 0.016071 1.921470 1.898937 0.247032 0.144349 2.063697 0.407736 1.801776 0.000065 14 H 4.500673 0.013190 8.390676 0.139964 0.909298 0.64740809E+01 0.61641682E+02 1.678205 1.586189 -1.365693 2.251845 0.993536 3.720120 11.031465 0.441415 1.457347 -0.671129 0.020233 -0.021210 -0.022059 0.036685 0.002233 0.000354 0.010003 0.005979 0.001209 -0.011711 0.002483 0.009228 1.719638 1.856599 -0.322800 -0.226354 1.772549 0.278679 1.529766 0.000289 15 H 2.189062 14.378511 8.263038 0.119817 0.968862 0.68114815E+01 0.65330646E+02 1.718186 1.601596 -1.230356 2.307840 0.994690 3.684911 10.776047 0.452205 1.412197 -0.680079 -0.015425 -0.036128 -0.026508 0.047391 0.004107 0.001288 0.009898 0.012662 -0.016286 -0.014607 0.002982 0.011624 1.768957 1.637106 0.355915 0.208770 2.058332 0.348078 1.611431 0.000008 16 H 5.107263 9.082013 8.526685 0.110114 1.322950 0.98823693E+01 0.10170301E+03 1.967461 1.823972 -1.035633 2.396092 0.996869 3.497963 9.842612 0.471441 1.262427 -0.715384 -0.006320 -0.046927 0.017291 0.050409 0.011136 0.000450 -0.006330 -0.021771 0.002541 -0.016500 -0.000644 0.017145 2.029178 1.595867 -0.092627 0.078703 2.520466 -0.530388 1.971200 0.000133 17 H 4.543365 9.030719 6.294054 0.147149 1.004189 0.72003554E+01 0.68544038E+02 1.647332 1.566233 -0.778688 2.540655 0.999769 3.112519 8.456228 0.503617 1.277586 -0.712399 -0.013597 -0.037889 -0.014269 0.042709 0.008624 0.003013 0.002396 -0.021682 -0.005221 -0.013358 -0.001991 0.015349 1.666820 1.379615 0.178503 0.149403 1.949014 0.281892 1.671831 0.000581 18 H 5.309985 12.934944 6.210356 0.126012 0.942125 0.66468426E+01 0.63137398E+02 1.668785 1.569879 -1.080900 2.383592 0.997163 3.526117 10.143134 0.463753 1.390427 -0.685163 0.001423 0.039053 -0.023514 0.045607 -0.003054 -0.000317 -0.006931 -0.010728 0.014144 -0.008952 -0.002066 0.011018 1.700748 1.379654 0.102337 0.023369 2.052551 -0.321914 1.670038 0.000015 19 H 5.074362 10.352645 13.414620 0.119222 1.129345 0.81629185E+01 0.79788776E+02 1.748620 1.641334 -0.804215 2.513983 0.999442 3.220080 8.723161 0.506326 1.237599 -0.721636 -0.051731 -0.006415 0.005000 0.052367 0.007504 -0.003155 -0.002326 0.030189 -0.011221 -0.015202 -0.004091 0.019293 1.780212 2.407944 0.073580 0.220220 1.399051 -0.012911 1.533639 0.000114 20 H 5.927608 10.255919 15.582386 0.152785 0.914253 0.64278234E+01 0.60818574E+02 1.661574 1.564090 -1.221704 2.328656 0.995702 3.527272 10.275387 0.453569 1.427219 -0.677672 -0.026251 -0.005928 0.030800 0.040901 0.002187 0.000187 -0.000289 0.013374 0.018822 -0.010179 0.003891 0.006288 1.693742 1.653149 0.123906 -0.391997 1.374395 -0.157344 2.053682 0.000551 21 H -2.585163 11.051713 13.973301 0.121721 0.923473 0.66543488E+01 0.63698515E+02 1.685671 1.599951 -1.351763 2.253017 0.993454 3.763986 11.136536 0.443551 1.442577 -0.673855 0.045160 0.007570 0.003125 0.045897 0.000958 -0.000336 -0.003220 0.023943 -0.000999 -0.012676 0.000482 0.012194 1.711751 2.179973 0.174911 0.065025 1.415570 0.016555 1.539709 0.000003 22 H 7.604603 8.300875 11.215468 0.109252 1.176061 0.91087925E+01 0.92776562E+02 1.879847 1.798302 -1.066658 2.382314 0.995980 3.624140 10.482802 0.451682 1.331361 -0.698895 -0.024363 -0.021759 0.035537 0.048269 0.006160 -0.009549 -0.009087 0.007400 0.018273 -0.011629 -0.006506 0.018135 1.893002 1.725961 0.027222 -0.301754 1.924369 -0.248249 2.028677 0.000317 23 H -1.319998 8.123544 8.777777 0.139631 1.003575 0.74203790E+01 0.71352361E+02 1.658686 1.599891 -0.804460 2.523735 0.999477 3.208386 8.833293 0.492423 1.293558 -0.708396 0.033600 -0.016382 -0.016835 0.040997 -0.010363 -0.007858 -0.000591 0.006565 0.002519 -0.013356 -0.000178 0.013534 1.656586 1.805167 -0.270809 -0.188570 1.718759 0.033738 1.445832 0.000133 24 H 9.983721 10.069794 7.806886 0.119834 1.145513 0.81854184E+01 0.80492902E+02 1.799900 1.668219 -0.832711 2.500599 0.999355 3.308619 9.148445 0.488532 1.274961 -0.712472 0.027047 0.014579 -0.038622 0.049353 -0.007747 -0.012392 -0.007121 0.002269 0.020641 -0.018672 0.003044 0.015628 1.856512 1.720309 0.300238 -0.410795 1.801394 -0.466929 2.047833 0.000079 25 H 5.709622 1.612105 18.545278 0.091793 1.174840 0.86610162E+01 0.88271065E+02 1.940728 1.794598 -1.524315 2.143271 0.991262 4.159100 12.565327 0.430982 1.394431 -0.681776 -0.037208 0.014941 0.008945 0.041081 -0.007524 -0.004674 -0.010242 0.016206 0.037496 -0.021073 0.004781 0.016292 2.018245 2.418986 -0.433911 -0.376203 1.839638 0.213730 1.796110 0.000168 26 H 6.279923 1.928664 16.310554 0.146782 0.881957 0.62533044E+01 0.58312784E+02 1.580281 1.511954 -0.921541 2.466717 0.998973 3.336424 9.410349 0.479130 1.370878 -0.689798 -0.023775 0.020319 -0.023260 0.038976 -0.008116 -0.000611 -0.001650 0.005562 0.003499 -0.009435 0.001407 0.008028 1.595891 1.573332 -0.275862 0.261306 1.514971 -0.260247 1.699371 0.000544 27 H -2.583020 14.338941 17.017798 0.116688 0.963210 0.69331707E+01 0.66961259E+02 1.725345 1.626185 -1.300128 2.271248 0.993948 3.787983 11.207828 0.443379 1.430339 -0.676207 0.037043 -0.015549 -0.011386 0.041757 -0.005486 0.000298 -0.001347 0.002534 -0.002791 -0.005340 -0.000917 0.006257 1.764574 2.168016 -0.380443 -0.284139 1.513942 0.111358 1.611763 -0.000027 28 H 3.026023 0.178797 0.688412 0.103741 1.077939 0.81377832E+01 0.81708454E+02 1.841321 1.748188 -1.494875 2.168961 0.990922 4.025612 12.096702 0.433155 1.408321 -0.679655 0.014083 -0.038370 0.002606 0.040956 0.000555 0.000443 -0.002033 -0.002013 -0.048694 -0.016403 0.007002 0.009402 1.874530 1.798888 -0.300100 -0.007358 2.282851 0.049525 1.541850 0.000239 29 H 3.709892 4.102074 1.240816 0.141252 1.055175 0.79927811E+01 0.78903669E+02 1.758182 1.693561 -1.076465 2.393508 0.996810 3.439343 9.839197 0.461075 1.345659 -0.696049 0.022881 0.032382 0.009271 0.040720 0.010185 0.005606 0.000369 0.004431 -0.023077 -0.010929 -0.004283 0.015212 1.757557 1.841377 0.255652 0.036825 2.011298 0.181606 1.419997 0.000177 30 H 1.418567 4.405443 0.998093 0.099857 1.044669 0.72891371E+01 0.71229498E+02 1.810342 1.656470 -1.328834 2.243428 0.993083 3.938695 11.691981 0.444018 1.411634 -0.678974 -0.013238 0.040209 0.009652 0.043419 -0.004267 0.000856 0.001547 -0.004040 -0.032351 -0.011023 0.000876 0.010147 1.907353 1.691253 -0.510020 -0.046589 2.568355 0.147581 1.462451 -0.000014 31 H 5.715808 3.473353 0.177857 0.122569 1.200274 0.92420188E+01 0.94501282E+02 1.903901 1.809819 -1.292652 2.281049 0.994231 3.637484 10.551203 0.450713 1.329030 -0.699013 -0.019869 0.037747 -0.025204 0.049547 -0.005076 0.000762 -0.008344 -0.015597 -0.023582 -0.011105 -0.004966 0.016071 1.921477 1.898945 -0.247033 0.144349 2.063704 -0.407737 1.801783 0.000057 32 H 4.972060 0.013190 2.071514 0.139963 0.909318 0.64742621E+01 0.61643839E+02 1.678227 1.586209 -1.365710 2.251833 0.993535 3.720178 11.031676 0.441413 1.457342 -0.671129 -0.020232 -0.021209 0.022058 0.036684 -0.002233 0.000354 -0.010003 0.005979 0.001207 -0.011711 0.002483 0.009228 1.719662 1.856627 0.322806 -0.226358 1.772572 -0.278684 1.529786 0.000288 33 H 7.283672 14.378511 2.199152 0.119817 0.968878 0.68116207E+01 0.65332299E+02 1.718201 1.601609 -1.230358 2.307835 0.994690 3.684950 10.776179 0.452205 1.412192 -0.680080 0.015426 -0.036128 0.026507 0.047390 -0.004107 0.001288 -0.009898 0.012663 -0.016287 -0.014607 0.002982 0.011625 1.768973 1.637122 -0.355920 0.208773 2.058351 -0.348081 1.611445 0.000007 34 H 4.365471 9.082013 1.935505 0.110118 1.322944 0.98823102E+01 0.10170215E+03 1.967444 1.823958 -1.035624 2.396095 0.996870 3.497958 9.842557 0.471446 1.262416 -0.715386 0.006320 -0.046926 -0.017291 0.050408 -0.011136 0.000451 0.006330 -0.021771 0.002541 -0.016500 -0.000644 0.017145 2.029160 1.595857 0.092626 0.078702 2.520439 0.530380 1.971184 0.000123 35 H 4.929368 9.030719 4.168136 0.147149 1.004190 0.72003713E+01 0.68544226E+02 1.647333 1.566234 -0.778687 2.540655 0.999769 3.112525 8.456246 0.503617 1.277585 -0.712399 0.013598 -0.037889 0.014269 0.042709 -0.008624 0.003013 -0.002396 -0.021682 -0.005220 -0.013358 -0.001990 0.015348 1.666821 1.379616 -0.178502 0.149403 1.949016 -0.281893 1.671833 0.000577 36 H 4.162749 12.934944 4.251834 0.126016 0.942127 0.66468638E+01 0.63137644E+02 1.668786 1.569880 -1.080899 2.383592 0.997163 3.526123 10.143152 0.463753 1.390424 -0.685163 -0.001423 0.039053 0.023514 0.045607 0.003053 -0.000317 0.006931 -0.010727 0.014145 -0.008952 -0.002066 0.011018 1.700748 1.379655 -0.102337 0.023369 2.052551 0.321913 1.670039 0.000015 37 H -0.828361 10.352645 17.971950 0.119221 1.129351 0.81629675E+01 0.79789362E+02 1.748623 1.641337 -0.804220 2.513979 0.999442 3.220091 8.723192 0.506326 1.237596 -0.721637 0.051731 -0.006415 -0.005000 0.052367 -0.007504 -0.003155 0.002326 0.030189 -0.011220 -0.015202 -0.004090 0.019293 1.780215 2.407950 -0.073580 0.220221 1.399054 0.012911 1.533643 0.000114 38 H -1.681608 10.255919 15.804184 0.152789 0.914244 0.64277507E+01 0.60817718E+02 1.661564 1.564081 -1.221698 2.328660 0.995702 3.527256 10.275328 0.453570 1.427219 -0.677672 0.026251 -0.005929 -0.030800 0.040902 -0.002187 0.000187 0.000289 0.013374 0.018822 -0.010179 0.003890 0.006288 1.693731 1.653138 -0.123905 -0.391992 1.374388 0.157342 2.053668 0.000551 39 H 6.831164 11.051713 17.413269 0.121723 0.923474 0.66543566E+01 0.63698596E+02 1.685670 1.599950 -1.351757 2.253019 0.993454 3.763987 11.136533 0.443552 1.442574 -0.673855 -0.045160 0.007571 -0.003125 0.045897 -0.000958 -0.000336 0.003221 0.023943 -0.000998 -0.012676 0.000482 0.012194 1.711750 2.179970 -0.174911 0.065025 1.415570 -0.016555 1.539709 0.000004 40 H -3.358603 8.300875 20.171102 0.109262 1.176074 0.91089216E+01 0.92778196E+02 1.879855 1.798310 -1.066667 2.382307 0.995979 3.624171 10.482906 0.451683 1.331353 -0.698896 0.024362 -0.021757 -0.035536 0.048267 -0.006159 -0.009549 0.009087 0.007400 0.018271 -0.011629 -0.006505 0.018134 1.893011 1.725967 -0.027220 -0.301754 1.924380 0.248250 2.028685 0.000315 41 H 10.792732 8.123544 1.684413 0.139646 1.003577 0.74204010E+01 0.71352637E+02 1.658684 1.599889 -0.804461 2.523733 0.999477 3.208400 8.833340 0.492425 1.293552 -0.708397 -0.033599 -0.016382 0.016834 0.040996 0.010362 -0.007858 0.000591 0.006564 0.002520 -0.013355 -0.000178 0.013534 1.656584 1.805163 0.270807 -0.188569 1.718758 -0.033737 1.445831 0.000126 42 H -0.510988 10.069794 2.655304 0.119848 1.145518 0.81854707E+01 0.80493567E+02 1.799903 1.668222 -0.832719 2.500594 0.999355 3.308636 9.148509 0.488532 1.274956 -0.712472 -0.027047 0.014579 0.038621 0.049352 0.007747 -0.012392 0.007121 0.002268 0.020641 -0.018672 0.003044 0.015628 1.856514 1.720311 -0.300238 -0.410794 1.801398 0.466929 2.047834 0.000079 43 H 8.322989 13.043395 8.083088 0.091793 1.174845 0.86610639E+01 0.88271652E+02 1.940732 1.794601 -1.524310 2.143272 0.991262 4.159109 12.565352 0.430983 1.394428 -0.681777 -0.037207 -0.014941 0.008944 0.041080 0.007524 -0.004674 0.010242 0.016207 0.037496 -0.021073 0.004781 0.016292 2.018248 2.418991 0.433913 -0.376204 1.839641 -0.213731 1.796112 0.000160 44 H 8.893290 12.726836 5.848364 0.146779 0.881962 0.62533469E+01 0.58313257E+02 1.580284 1.511957 -0.921534 2.466718 0.998973 3.336432 9.410366 0.479130 1.370874 -0.689798 -0.023774 -0.020319 -0.023259 0.038975 0.008116 -0.000611 0.001650 0.005561 0.003499 -0.009435 0.001407 0.008028 1.595895 1.573336 0.275864 0.261308 1.514974 0.260249 1.699375 0.000539 45 H 0.030346 0.316559 6.555608 0.116689 0.963207 0.69331393E+01 0.66960906E+02 1.725344 1.626183 -1.300136 2.271246 0.993948 3.787979 11.207826 0.443378 1.430343 -0.676206 0.037043 0.015549 -0.011387 0.041757 0.005486 0.000298 0.001347 0.002534 -0.002791 -0.005340 -0.000917 0.006257 1.764572 2.168014 0.380443 -0.284139 1.513940 -0.111358 1.611762 -0.000028 46 H 0.412656 14.476703 11.150602 0.103742 1.077961 0.81379943E+01 0.81711115E+02 1.841343 1.748209 -1.494893 2.168949 0.990922 4.025669 12.096919 0.433153 1.408318 -0.679655 0.014083 0.038369 0.002606 0.040954 -0.000555 0.000443 0.002033 -0.002012 -0.048694 -0.016403 0.007002 0.009401 1.874553 1.798911 0.300104 -0.007358 2.282881 -0.049526 1.541868 0.000234 47 H 1.096525 10.553426 11.703006 0.141251 1.055165 0.79926920E+01 0.78902601E+02 1.758176 1.693555 -1.076469 2.393509 0.996810 3.439327 9.839152 0.461075 1.345664 -0.696048 0.022881 -0.032384 0.009271 0.040721 -0.010186 0.005606 -0.000368 0.004431 -0.023078 -0.010930 -0.004283 0.015212 1.757551 1.841369 -0.255651 0.036825 2.011292 -0.181606 1.419993 0.000176 48 H -1.194800 10.250057 11.460283 0.099859 1.044665 0.72891025E+01 0.71229093E+02 1.810339 1.656467 -1.328842 2.243426 0.993083 3.938685 11.691955 0.444017 1.411637 -0.678973 -0.013238 -0.040210 0.009652 0.043419 0.004266 0.000856 -0.001547 -0.004040 -0.032351 -0.011023 0.000876 0.010147 1.907350 1.691250 0.510018 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0.000428 0.005862 6.625501 5.623158 -0.480747 0.268663 8.319943 0.124145 5.933401 -0.000005 224 B 7.048494 1.316064 5.821163 1.141081 11.007683 0.13092984E+03 0.24030490E+04 5.559949 4.840601 -0.673295 1.884417 0.999510 17.266492 52.052284 0.497269 0.671106 -0.896264 -0.003100 -0.003385 0.003941 0.006050 0.005211 0.004658 0.005047 0.012735 -0.002631 -0.009367 -0.002362 0.011728 5.784057 6.015887 0.153019 -0.161601 5.536793 0.110437 5.799491 0.000001 225 B 5.648389 3.381024 13.211654 1.154602 11.234963 0.13018277E+03 0.23874800E+04 5.653701 4.852645 -0.709942 1.878443 0.999469 17.050871 51.491971 0.492363 0.678320 -0.893288 -0.000894 -0.000890 -0.002032 0.002392 -0.000118 0.002716 0.001628 0.001808 0.005831 -0.003063 -0.001048 0.004111 5.905950 5.828711 -0.200165 -0.008114 4.914033 0.214246 6.975105 -0.000006 226 B 2.106366 6.442558 3.029850 1.083297 13.823802 0.17833757E+03 0.35041614E+04 6.341672 5.568346 -0.556945 1.903926 0.999844 18.387615 55.682691 0.478106 0.651990 -0.910977 0.000019 0.000889 -0.002649 0.002794 0.003234 -0.004243 0.001565 0.004281 0.004340 -0.006292 0.000431 0.005861 6.625478 5.623150 0.480747 0.268664 8.319903 -0.124142 5.933381 -0.000006 227 B 2.424239 1.316064 4.641027 1.141077 11.007675 0.13092970E+03 0.24030461E+04 5.559950 4.840600 -0.673307 1.884414 0.999510 17.266495 52.052313 0.497268 0.671107 -0.896264 0.003101 -0.003385 -0.003942 0.006051 -0.005210 0.004659 -0.005047 0.012733 -0.002629 -0.009366 -0.002362 0.011728 5.784059 6.015897 -0.153019 -0.161604 5.536791 -0.110438 5.799489 0.000003 228 B -1.402389 3.381024 18.174916 1.154613 11.234986 0.13018325E+03 0.23874901E+04 5.653701 4.852648 -0.709928 1.878448 0.999469 17.050860 51.491888 0.492363 0.678319 -0.893289 0.000896 -0.000889 0.002033 0.002393 0.000119 0.002716 -0.001628 0.001807 0.005836 -0.003064 -0.001047 0.004111 5.905948 5.828716 0.200163 -0.008114 4.914032 -0.214246 6.975095 -0.000007 229 B -0.507000 8.212942 13.492040 1.083282 13.823797 0.17833728E+03 0.35041571E+04 6.341689 5.568355 -0.556964 1.903920 0.999844 18.387673 55.683023 0.478103 0.651993 -0.910975 0.000020 -0.000888 -0.002648 0.002793 -0.003234 -0.004242 -0.001564 0.004287 0.004337 -0.006291 0.000429 0.005862 6.625499 5.623160 -0.480744 0.268663 8.319937 0.124152 5.933401 -0.000007 230 B -0.189127 13.339436 15.103217 1.141082 11.007700 0.13093008E+03 0.24030541E+04 5.559951 4.840602 -0.673289 1.884419 0.999510 17.266503 52.052303 0.497269 0.671105 -0.896265 0.003100 0.003384 -0.003941 0.006050 0.005210 0.004658 0.005047 0.012732 -0.002633 -0.009366 -0.002363 0.011728 5.784060 6.015890 0.153017 -0.161602 5.536795 0.110437 5.799494 -0.000001 231 B 1.210978 11.274476 7.712726 1.154615 11.234974 0.13018305E+03 0.23874852E+04 5.653695 4.852643 -0.709922 1.878450 0.999469 17.050832 51.491763 0.492364 0.678318 -0.893290 0.000894 0.000890 0.002032 0.002392 -0.000117 0.002717 0.001627 0.001806 0.005836 -0.003062 -0.001050 0.004112 5.905941 5.828706 -0.200164 -0.008114 4.914025 0.214247 6.975094 -0.000016 232 B 4.753001 8.212942 17.894530 1.083298 13.823787 0.17833736E+03 0.35041561E+04 6.341668 5.568342 -0.556945 1.903927 0.999844 18.387595 55.682610 0.478106 0.651990 -0.910977 -0.000020 -0.000888 0.002650 0.002795 0.003235 -0.004241 0.001565 0.004283 0.004335 -0.006291 0.000431 0.005860 6.625472 5.623147 0.480744 0.268664 8.319893 -0.124150 5.933377 -0.000011 233 B 4.435128 13.339436 16.283353 1.141082 11.007707 0.13093018E+03 0.24030565E+04 5.559953 4.840604 -0.673296 1.884417 0.999510 17.266509 52.052331 0.497269 0.671105 -0.896265 -0.003100 0.003384 0.003942 0.006050 -0.005209 0.004659 -0.005048 0.012731 -0.002632 -0.009366 -0.002362 0.011728 5.784063 6.015900 -0.153018 -0.161603 5.536796 -0.110437 5.799493 -0.000001 234 B 8.261756 11.274476 2.749464 1.154612 11.234990 0.13018329E+03 0.23874911E+04 5.653703 4.852650 -0.709924 1.878449 0.999469 17.050869 51.491928 0.492363 0.678319 -0.893289 -0.000895 0.000890 -0.002033 0.002393 0.000118 0.002716 -0.001628 0.001805 0.005838 -0.003063 -0.001049 0.004112 5.905950 5.828716 0.200162 -0.008115 4.914034 -0.214246 6.975100 -0.000016 235 F 6.759267 6.572992 8.677340 -0.495782 17.899291 0.28831514E+03 0.58452796E+04 5.121807 5.033572 1.172921 2.540416 0.999369 21.954745 50.532149 0.916752 0.329546 -1.180723 -0.007026 -0.001638 0.021172 0.022367 0.000435 -0.008507 -0.004040 -0.023990 0.060530 -0.023736 0.001119 0.022617 5.062468 4.177666 -0.098707 -0.806055 5.162034 0.260729 5.847705 -0.000051 236 F 6.848374 5.391758 6.748113 -0.468792 18.330628 0.27236577E+03 0.54513025E+04 5.257694 4.894708 0.960571 2.475601 0.998926 21.658277 49.749766 0.927739 0.329862 -1.178842 -0.016544 -0.043973 -0.026464 0.053923 0.010477 -0.000979 0.020054 -0.029768 -0.002528 -0.021789 -0.008571 0.030360 5.394301 4.263685 0.863728 0.442464 7.025496 1.610074 4.893723 0.000009 237 F 8.695378 6.174362 7.637399 -0.489177 19.696408 0.32371315E+03 0.67561291E+04 5.507270 5.382121 0.961229 2.472760 0.998316 22.071978 51.554573 0.874562 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0.36999557E+03 0.79628709E+04 6.228978 5.758969 1.061522 2.512949 0.997723 22.110996 51.983899 0.846659 0.336143 -1.177994 -0.023241 -0.016671 -0.002055 0.028676 0.008515 -0.007025 -0.002702 0.001561 -0.004241 -0.009282 -0.003522 0.012804 6.477801 6.475745 1.505526 -2.177952 5.738757 -1.527307 7.218901 -0.000090 241 F 6.392876 2.428416 5.605641 -0.482084 18.187694 0.28479146E+03 0.57613310E+04 5.193505 5.011977 1.046343 2.503038 0.999508 21.663263 49.954714 0.915351 0.330767 -1.178565 -0.044770 0.044328 -0.002211 0.063042 -0.006412 0.003793 0.000443 -0.020014 -0.051833 -0.018234 -0.002301 0.020535 5.128020 5.142726 -1.254364 0.230184 6.183627 -0.438704 4.057707 0.000003 242 F 7.147354 0.570099 4.777036 -0.492568 21.177734 0.32476961E+03 0.67716411E+04 5.781076 5.353082 1.211328 2.565394 0.999799 21.669706 50.297344 0.887818 0.330875 -1.181565 -0.012894 -0.027726 -0.019245 0.036130 -0.002274 -0.002026 0.006892 0.018218 0.000085 -0.012871 0.002498 0.010373 5.938283 4.622910 -0.127383 -0.289168 4.906248 1.873193 8.285692 -0.000016 243 F 6.742384 2.762562 12.736670 -0.505933 23.293360 0.38618452E+03 0.84040122E+04 6.192368 5.899972 0.778952 2.409516 0.996238 22.328660 52.854843 0.832680 0.338015 -1.175902 0.013317 -0.024997 -0.044518 0.052764 -0.018446 -0.016264 0.008395 0.001225 -0.016461 -0.019795 -0.010211 0.030006 6.248553 8.166226 -1.672804 -1.154513 5.317264 0.364697 5.262169 -0.000055 244 F 5.543548 3.529044 14.458747 -0.467755 17.923066 0.25441250E+03 0.50079437E+04 5.171654 4.708457 1.146514 2.548580 0.999629 21.202709 48.364029 0.952215 0.326776 -1.181135 -0.015654 0.010363 0.049838 0.053257 -0.005145 -0.000233 -0.007465 -0.006294 0.022503 -0.010764 -0.001508 0.012272 5.342041 3.896627 -0.161660 -0.228845 3.723206 0.460200 8.406291 0.000029 245 F 4.652176 2.733251 12.661342 -0.513481 23.090564 0.37455043E+03 0.80951987E+04 6.152933 5.792457 0.899375 2.452291 0.996662 22.221490 52.558138 0.843611 0.335928 -1.176785 -0.006651 0.018788 -0.036916 0.041952 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4.170229 -0.505918 23.192877 0.38787186E+03 0.84442418E+04 6.173185 5.909291 1.091657 2.522239 0.997822 22.209497 52.468039 0.833336 0.337609 -1.177049 -0.026147 0.004990 -0.021235 0.034051 -0.004989 0.013622 -0.006072 0.007703 -0.005921 -0.012975 -0.005294 0.018270 6.286331 8.713222 -1.076305 1.289172 4.961500 -0.353756 5.184270 -0.000049 252 F 3.078143 0.526132 3.774758 -0.504229 23.344908 0.37000035E+03 0.79630009E+04 6.229024 5.759010 1.061517 2.512944 0.997723 22.111093 51.984240 0.846655 0.336144 -1.177994 0.023237 -0.016669 0.002055 0.028672 -0.008515 -0.007024 0.002702 0.001559 -0.004240 -0.009282 -0.003522 0.012804 6.477852 6.475805 -1.505541 -2.177978 5.738797 1.527318 7.218952 -0.000088 253 F 3.079858 2.428416 4.856549 -0.482091 18.187740 0.28479244E+03 0.57613561E+04 5.193514 5.011987 1.046346 2.503037 0.999508 21.663294 49.954812 0.915350 0.330767 -1.178565 0.044769 0.044327 0.002212 0.063040 0.006411 0.003795 -0.000442 -0.020014 -0.051827 -0.018233 -0.002301 0.020534 5.128029 5.142738 1.254368 0.230185 6.183635 0.438706 4.057714 0.000003 254 F 2.325379 0.570099 5.685154 -0.492571 21.177639 0.32476768E+03 0.67715907E+04 5.781059 5.353066 1.211334 2.565397 0.999799 21.669656 50.297186 0.887819 0.330875 -1.181565 0.012895 -0.027728 0.019245 0.036132 0.002274 -0.002025 -0.006892 0.018218 0.000086 -0.012871 0.002499 0.010372 5.938267 4.622900 0.127384 -0.289173 4.906235 -1.873187 8.285665 -0.000011 255 F -2.496384 2.762562 18.649900 -0.505926 23.293419 0.38618606E+03 0.84040549E+04 6.192381 5.899987 0.778920 2.409505 0.996238 22.328680 52.854939 0.832678 0.338016 -1.175902 -0.013318 -0.025001 0.044521 0.052768 0.018448 -0.016265 -0.008395 0.001226 -0.016461 -0.019796 -0.010211 0.030007 6.248565 8.166243 1.672799 -1.154510 5.317275 -0.364692 5.262177 -0.000058 256 F -1.297548 3.529044 16.927823 -0.467743 17.922791 0.25440764E+03 0.50078230E+04 5.171594 4.708407 1.146538 2.548592 0.999629 21.202581 48.363576 0.952222 0.326775 -1.181136 0.015655 0.010364 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1.172919 2.540416 0.999369 21.954730 50.532133 0.916750 0.329547 -1.180723 0.007028 0.001636 -0.021171 0.022367 0.000434 -0.008505 -0.004039 -0.023987 0.060527 -0.023734 0.001119 0.022615 5.062476 4.177671 -0.098709 -0.806056 5.162043 0.260735 5.847713 -0.000063 260 F 0.010993 9.263742 14.176267 -0.468800 18.330823 0.27236948E+03 0.54513962E+04 5.257735 4.894744 0.960569 2.475597 0.998926 21.658377 49.750108 0.927735 0.329862 -1.178841 0.016544 0.043967 0.026463 0.053918 0.010475 -0.000977 0.020054 -0.029767 -0.002529 -0.021786 -0.008572 0.030359 5.394343 4.263716 0.863737 0.442470 7.025552 1.610090 4.893761 -0.000011 261 F -1.836011 8.481138 13.286981 -0.489185 19.696530 0.32371579E+03 0.67561981E+04 5.507290 5.382140 0.961226 2.472755 0.998316 22.072077 51.554855 0.874561 0.335566 -1.175321 -0.023391 0.010530 -0.001729 0.025710 -0.008433 0.009488 -0.000511 0.020207 -0.030538 -0.014017 -0.006914 0.020931 5.452060 6.769405 -1.041257 0.514352 5.206378 0.288592 4.380396 -0.000074 262 F -0.356522 7.030243 14.142788 -0.487822 19.099968 0.28369795E+03 0.57383325E+04 5.427590 4.995728 0.955309 2.458995 0.999505 22.053565 50.985407 0.917918 0.329893 -1.178392 0.003152 -0.028850 0.015605 0.032951 -0.006899 0.002667 -0.010737 -0.025988 -0.028276 -0.013179 -0.009999 0.023178 5.710162 4.023205 -1.118977 0.513580 8.399358 -1.669793 4.707923 -0.000039 263 F -1.417917 13.081499 14.632419 -0.505910 23.192818 0.38787067E+03 0.84442084E+04 6.173170 5.909278 1.091660 2.522241 0.997822 22.209482 52.467959 0.833337 0.337608 -1.177049 -0.026148 -0.004990 -0.021232 0.034050 0.004988 0.013622 0.006073 0.007703 -0.005920 -0.012975 -0.005294 0.018269 6.286313 8.713191 1.076296 1.289170 4.961487 0.353752 5.184262 -0.000056 264 F 0.464776 14.129368 14.236948 -0.504211 23.344573 0.36999352E+03 0.79628155E+04 6.228960 5.758953 1.061513 2.512948 0.997723 22.110941 51.983722 0.846661 0.336143 -1.177994 0.023241 0.016674 0.002054 0.028677 0.008516 -0.007024 -0.002701 0.001558 -0.004242 -0.009283 -0.003521 0.012804 6.477783 6.475726 1.505520 -2.177946 5.738740 -1.527304 7.218882 -0.000091 265 F 0.466491 12.227084 15.318739 -0.482080 18.187829 0.28479422E+03 0.57614016E+04 5.193532 5.012003 1.046327 2.503030 0.999508 21.663340 49.954972 0.915348 0.330767 -1.178565 0.044767 -0.044328 0.002211 0.063039 -0.006412 0.003795 0.000443 -0.020016 -0.051830 -0.018234 -0.002301 0.020535 5.128047 5.142754 -1.254372 0.230186 6.183658 -0.438707 4.057728 -0.000010 266 F -0.287987 14.085401 16.147344 -0.492564 21.177619 0.32476729E+03 0.67715805E+04 5.781057 5.353064 1.211331 2.565397 0.999799 21.669636 50.297134 0.887819 0.330875 -1.181565 0.012894 0.027730 0.019247 0.036133 -0.002274 -0.002026 0.006893 0.018216 0.000083 -0.012871 0.002499 0.010372 5.938264 4.622896 -0.127383 -0.289168 4.906235 1.873188 8.285663 -0.000012 267 F 0.116983 11.892938 8.187710 -0.505919 23.293147 0.38618010E+03 0.84038908E+04 6.192327 5.899937 0.778931 2.409513 0.996238 22.328555 52.854493 0.832683 0.338015 -1.175902 -0.013321 0.025000 0.044519 0.052767 -0.018447 -0.016264 0.008395 0.001227 -0.016462 -0.019795 -0.010211 0.030007 6.248511 8.166166 -1.672785 -1.154502 5.317229 0.364693 5.262137 -0.000070 268 F 1.315819 11.126456 6.465633 -0.467739 17.922939 0.25441033E+03 0.50078893E+04 5.171623 4.708432 1.146530 2.548586 0.999629 21.202673 48.363863 0.952219 0.326775 -1.181135 0.015651 -0.010359 -0.049839 0.053256 -0.005143 -0.000232 -0.007465 -0.006294 0.022504 -0.010762 -0.001510 0.012272 5.342007 3.896607 -0.161659 -0.228843 3.723186 0.460196 8.406228 0.000011 269 F 2.207191 11.922249 8.263038 -0.513473 23.090482 0.37454897E+03 0.80951586E+04 6.152916 5.792445 0.899363 2.452288 0.996661 22.221455 52.558015 0.843612 0.335928 -1.176785 0.006652 -0.018785 0.036918 0.041953 -0.004222 0.008348 -0.003442 -0.007745 -0.006399 -0.010855 0.000006 0.010849 6.298796 7.809896 1.786793 1.400353 5.646413 1.034245 5.440078 -0.000015 270 F 1.405945 10.187038 8.466004 -0.535488 18.477224 0.29266658E+03 0.59720370E+04 5.237010 5.058381 0.955790 2.436258 0.999577 22.647962 52.764929 0.915536 0.327855 -1.179022 0.029016 0.020378 0.037776 0.051810 -0.003457 0.005758 -0.014975 0.018441 0.051466 -0.023403 -0.001116 0.024520 5.202032 4.244719 0.110897 -0.043888 6.500501 -1.423524 4.860876 -0.000036 271 F 4.145901 8.082508 19.139530 -0.495774 17.899124 0.28831169E+03 0.58451910E+04 5.121768 5.033537 1.172925 2.540419 0.999369 21.954683 50.531892 0.916757 0.329546 -1.180724 -0.007026 0.001637 0.021172 0.022367 -0.000434 -0.008506 0.004040 -0.023989 0.060525 -0.023735 0.001120 0.022615 5.062429 4.177639 0.098706 -0.806047 5.161995 -0.260731 5.847653 -0.000081 272 F 4.235007 9.263742 17.210303 -0.468782 18.330450 0.27236255E+03 0.54512208E+04 5.257653 4.894674 0.960587 2.475608 0.998926 21.658217 49.749516 0.927744 0.329861 -1.178843 -0.016547 0.043974 -0.026462 0.053923 -0.010475 -0.000976 -0.020053 -0.029766 -0.002530 -0.021785 -0.008573 0.030358 5.394256 4.263659 -0.863722 0.442462 7.025423 -1.610054 4.893687 -0.000018 273 F 6.082011 8.481138 18.099589 -0.489173 19.696474 0.32371461E+03 0.67561662E+04 5.507274 5.382126 0.961211 2.472750 0.998316 22.072068 51.554786 0.874563 0.335565 -1.175321 0.023391 0.010534 0.001733 0.025712 0.008434 0.009488 0.000511 0.020206 -0.030538 -0.014017 -0.006914 0.020931 5.452043 6.769382 1.041251 0.514348 5.206366 -0.288594 4.380383 -0.000081 274 F 4.602522 7.030243 17.243782 -0.487799 19.099715 0.28369338E+03 0.57382152E+04 5.427529 4.995677 0.955327 2.459003 0.999505 22.053495 50.985081 0.917926 0.329891 -1.178393 -0.003155 -0.028852 -0.015604 0.032952 0.006900 0.002667 0.010737 -0.025988 -0.028267 -0.013176 -0.010001 0.023178 5.710093 4.023166 1.118961 0.513574 8.399241 1.669765 4.707872 -0.000050 275 F 5.663918 13.081499 16.754151 -0.505914 23.192869 0.38787168E+03 0.84442367E+04 6.173182 5.909289 1.091654 2.522238 0.997822 22.209497 52.468028 0.833336 0.337609 -1.177049 0.026147 -0.004989 0.021235 0.034051 -0.004988 0.013622 -0.006073 0.007703 -0.005920 -0.012976 -0.005294 0.018270 6.286327 8.713215 -1.076301 1.289172 4.961497 -0.353754 5.184268 -0.000054 276 F 3.781224 14.129368 17.149622 -0.504217 23.344662 0.36999536E+03 0.79628655E+04 6.228979 5.758970 1.061503 2.512944 0.997723 22.110970 51.983840 0.846659 0.336143 -1.177994 -0.023238 0.016675 -0.002052 0.028675 -0.008516 -0.007025 0.002702 0.001556 -0.004241 -0.009283 -0.003522 0.012805 6.477804 6.475753 -1.505528 -2.177957 5.738762 1.527309 7.218898 -0.000093 277 F 3.779509 12.227084 16.067831 -0.482082 18.187851 0.28479472E+03 0.57614139E+04 5.193534 5.012005 1.046330 2.503030 0.999508 21.663371 49.955048 0.915349 0.330767 -1.178565 -0.044768 -0.044326 -0.002207 0.063038 0.006412 0.003794 -0.000443 -0.020014 -0.051829 -0.018233 -0.002301 0.020534 5.128049 5.142760 1.254373 0.230186 6.183657 0.438708 4.057730 -0.000013 278 F 4.533988 14.085401 15.239226 -0.492562 21.177536 0.32476565E+03 0.67715372E+04 5.781038 5.353047 1.211340 2.565401 0.999799 21.669607 50.297015 0.887821 0.330875 -1.181565 -0.012894 0.027732 -0.019246 0.036135 0.002274 -0.002026 -0.006894 0.018214 0.000083 -0.012871 0.002499 0.010371 5.938245 4.622882 0.127384 -0.289169 4.906220 -1.873180 8.285632 -0.000013 279 F 9.355751 11.892938 2.274480 -0.505923 23.293283 0.38618307E+03 0.84039732E+04 6.192358 5.899965 0.778923 2.409509 0.996238 22.328602 52.854695 0.832679 0.338016 -1.175901 0.013319 0.025002 -0.044521 0.052770 0.018448 -0.016265 -0.008395 0.001227 -0.016461 -0.019796 -0.010211 0.030007 6.248542 8.166211 1.672792 -1.154508 5.317255 -0.364692 5.262158 -0.000067 280 F 8.156915 11.126456 3.996557 -0.467738 17.922913 0.25440984E+03 0.50078774E+04 5.171619 4.708428 1.146541 2.548591 0.999629 21.202641 48.363777 0.952219 0.326775 -1.181135 -0.015651 -0.010362 0.049841 0.053258 0.005145 -0.000232 0.007464 -0.006295 0.022508 -0.010763 -0.001508 0.012272 5.342002 3.896604 0.161658 -0.228843 3.723184 -0.460196 8.406219 0.000004 281 F 7.265543 11.922249 2.199152 -0.513471 23.090474 0.37454863E+03 0.80951492E+04 6.152914 5.792441 0.899366 2.452289 0.996661 22.221445 52.557978 0.843613 0.335928 -1.176785 -0.006650 -0.018785 -0.036921 0.041955 0.004223 0.008348 0.003441 -0.007745 -0.006399 -0.010855 0.000007 0.010849 6.298795 7.809897 -1.786798 1.400353 5.646418 -1.034244 5.440071 -0.000016 282 F 8.066789 10.187038 1.996186 -0.535488 18.477315 0.29266846E+03 0.59720859E+04 5.237032 5.058402 0.955775 2.436253 0.999577 22.647987 52.765060 0.915533 0.327855 -1.179021 -0.029018 0.020381 -0.037776 0.051811 0.003458 0.005757 0.014973 0.018444 0.051471 -0.023405 -0.001115 0.024520 5.202054 4.244737 -0.110899 -0.043889 6.500532 1.423531 4.860893 -0.000058 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.693872 The total net atomic charge of the unit cell is -0.000009 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= 27068 The rms potential error without charges in kcal/mol is= 9.30730 The rms potential error with partial charges in kcal/mol is= 1.39545 The RRMSE value at monopole order= 0.14993 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.39122 The RRMSE value at monopole order with cloud penetration is= 0.14948 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.27818 The RRMSE value at dipole order= 0.02989 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.27361 The RRMSE value at dipole order with cloud penetration= 0.02940 ****************************************************** 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.