300 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.143600 0.000000 0.000000 }, { 5.157428 17.088693 0.000000 }, { 5.263186 0.208830 28.863313 }] Nd 7.475819 5.071833 17.914304 2.122794 Nd 13.337825 6.868827 27.850499 2.133243 Nd 7.530172 8.769611 19.939354 2.137787 Nd 11.730379 2.083842 27.829718 2.170972 Nd 9.034879 13.731142 20.506229 2.166561 Nd 5.667043 0.370327 18.566615 2.196960 Nd 14.088395 12.225690 10.949009 2.122790 Nd 8.226389 10.428696 1.012814 2.133245 Nd 14.034095 8.527914 8.924248 2.137790 Nd 9.833835 15.213681 1.033595 2.170972 Nd 12.529335 3.566381 8.357084 2.166560 Nd 15.897171 16.927196 10.296698 2.196960 H 17.388192 4.698029 27.446124 0.117164 H 8.248931 3.766268 28.095549 0.122802 H 0.953649 0.674917 1.168964 0.117782 H 10.109698 1.584024 0.458927 0.118833 H 9.225423 0.244397 20.080207 0.116334 H 16.275478 16.316721 20.845085 0.118982 H 13.364364 1.634602 18.550451 0.114114 H 11.453251 2.606207 17.739392 0.120630 H 14.622189 10.817760 20.397703 0.115125 H 12.616036 11.753357 19.806005 0.123276 H 14.547524 15.059960 18.616837 0.115736 H 16.548448 14.129928 19.269148 0.113297 H 10.022712 2.714987 4.903877 0.112698 H 8.922586 2.398045 2.903649 0.118068 H 12.257561 16.257602 4.407428 0.111098 H 13.391810 16.552224 6.393224 0.115812 H 3.851627 4.098843 12.180318 0.120301 H 4.968575 4.468571 14.154569 0.116080 H 14.080157 1.433937 15.851731 0.113185 H 12.945130 1.089966 13.894799 0.112668 H 11.750751 4.968961 18.599519 0.116274 H 14.016662 4.713365 18.937220 0.120323 H 14.381973 8.641854 19.381715 0.115005 H 12.138637 8.900617 19.009378 0.118280 H 12.676387 12.164148 25.093764 0.119102 H 10.776389 8.714244 25.844210 0.111605 H 11.733810 12.241224 22.992515 0.117220 H 9.774377 8.817162 23.771825 0.114300 H 11.119138 6.700315 24.069117 0.114484 H 10.091378 6.852811 21.999617 0.117140 H 8.035207 3.505753 22.793358 0.121270 H 8.980745 3.440701 24.903266 0.115865 H 6.222421 10.492416 15.346624 0.116499 H 16.432384 10.631116 13.259806 0.108567 H 17.715716 6.890481 28.387068 0.114047 H 8.821825 6.677690 28.736314 0.118082 H 4.176022 12.599494 1.417189 0.117165 H 13.315283 13.531255 0.767764 0.122802 H 20.610565 16.622606 27.694349 0.117782 H 11.454516 15.713499 28.404386 0.118833 H 12.338791 17.053126 8.783106 0.116334 H 5.288736 0.980802 8.018228 0.118983 H 8.199850 15.662921 10.312862 0.114113 H 10.110963 14.691316 11.123921 0.120629 H 6.942025 6.479763 8.465610 0.115125 H 8.948178 5.544166 9.057308 0.123277 H 7.016690 2.237563 10.246476 0.115735 H 5.015766 3.167595 9.594165 0.113297 H 11.541502 14.582536 23.959436 0.112697 H 12.641628 14.899478 25.959664 0.118068 H 9.306653 1.039921 24.455885 0.111098 H 8.172404 0.745299 22.470089 0.115812 H 17.712587 13.198680 16.682995 0.120302 H 16.595639 12.828952 14.708744 0.116080 H 7.484057 15.863586 13.011582 0.113186 H 8.619084 16.207557 14.968514 0.112668 H 9.813463 12.328562 10.263794 0.116275 H 7.547552 12.584158 9.926093 0.120324 H 7.182241 8.655669 9.481598 0.115004 H 9.425577 8.396906 9.853935 0.118281 H 8.887827 5.133375 3.769549 0.119100 H 10.787825 8.583279 3.019103 0.111603 H 9.830404 5.056299 5.870798 0.117219 H 11.789837 8.480361 5.091488 0.114303 H 10.445076 10.597208 4.794196 0.114484 H 11.472836 10.444712 6.863696 0.117144 H 13.529007 13.791770 6.069955 0.121269 H 12.583469 13.856822 3.960047 0.115864 H 15.341793 6.805107 13.516689 0.116498 H 5.131830 6.666407 15.603507 0.108568 H 3.848498 10.407042 0.476245 0.114047 H 12.742389 10.619833 0.126999 0.118082 C 16.195007 3.318088 28.268729 -0.018257 C 6.246696 3.912144 27.945460 -0.104264 C 7.444110 3.371585 28.340887 -0.105341 C 2.165927 1.989378 0.271315 -0.025732 C 0.962669 1.433167 0.629220 -0.096631 C 10.916376 1.973539 0.207816 -0.099444 C 14.895592 3.862584 27.708780 0.683871 C 3.490995 1.368648 0.686947 0.678740 C 10.142315 1.506399 18.781358 -0.022989 C 10.056101 0.505183 19.751165 -0.097814 C 16.343481 17.000863 20.218751 -0.098731 C 12.423053 0.305475 19.782915 -0.022572 C 12.530334 1.344495 18.841971 -0.107630 C 11.388147 1.918626 18.362840 -0.105072 C 8.881567 2.115748 18.209864 0.689135 C 18.842312 16.662862 20.267818 0.670126 C 14.605968 11.681672 20.054230 -0.102452 C 13.405644 12.232777 19.699211 -0.104480 C 13.380779 13.534510 19.168126 -0.023421 C 14.558587 14.209970 18.994946 -0.102195 C 15.758313 13.650487 19.373056 -0.103348 C 15.789244 12.369344 19.915686 -0.022585 C 12.023508 14.183188 18.836198 0.675862 C 17.110778 11.820845 20.394817 0.690877 C 9.446840 1.991384 4.799969 -0.107854 C 8.777552 1.803286 3.602141 -0.102715 C 7.905537 0.756163 3.423189 -0.017829 C 12.855133 16.965722 4.496904 -0.110642 C 8.377259 0.056561 5.691845 -0.098519 C 9.257426 1.096723 5.853480 -0.021113 C 7.147645 0.563959 2.130112 0.678265 C 10.026845 1.276903 7.137897 0.675942 C 3.671321 3.562477 12.919219 -0.095728 C 4.343380 3.782897 14.096842 -0.103110 C 4.081776 2.965595 15.213852 -0.035827 C 14.266118 1.966884 15.112831 -0.102108 C 13.589807 1.758468 13.940980 -0.099282 C 13.860701 2.539842 12.818197 -0.020882 C 4.896854 3.109742 16.478065 0.675192 C 13.135569 2.234894 11.530894 0.674097 C 12.284441 5.716740 18.738063 -0.106375 C 13.637089 5.562778 18.951651 -0.109223 C 14.426928 6.665002 19.188330 -0.014966 C 13.855866 7.893846 19.211421 -0.105075 C 12.512771 8.049433 18.986287 -0.101974 C 11.718081 6.971008 18.732290 -0.016231 C 10.262824 7.143141 18.432112 0.667001 C 15.930192 6.507936 19.445214 0.654519 C 12.099504 11.487161 24.819563 -0.096897 C 11.815215 10.428780 25.682576 -0.008596 C 10.957818 9.427876 25.278490 -0.113867 C 11.531939 11.539617 23.566895 -0.109510 C 12.457464 10.399291 27.039152 0.646311 C 9.960527 10.605861 21.814892 0.668060 C 10.367233 9.483813 24.034481 -0.097773 C 10.657776 10.537068 23.171468 -0.031881 C 10.816748 4.983577 26.052026 0.665318 C 10.135327 5.060998 24.706996 -0.031127 C 10.481798 6.069655 23.820892 -0.096287 C 9.886908 6.146036 22.568224 -0.121031 C 8.993045 5.175934 22.169911 -0.008208 C 8.646884 4.156981 23.050242 -0.100192 C 9.220681 4.118280 24.314455 -0.098553 C 8.364484 5.229117 20.781585 0.641915 C 5.814894 9.742967 14.977173 -0.092345 C 16.396725 9.829642 13.730278 -0.116777 C 5.786202 8.570735 15.692983 -0.008564 C 6.419675 8.488292 17.052445 0.654451 C 18.228699 7.643741 28.574680 -0.104815 C 8.425364 7.515454 28.794041 -0.103302 C 16.133903 9.021149 28.346660 0.665364 C 17.627941 8.889883 28.626634 -0.025202 C 5.369207 13.979435 0.594584 -0.018258 C 4.173918 13.385379 0.917853 -0.104264 C 14.120104 13.925938 0.522426 -0.105340 C 19.398287 15.308145 28.591998 -0.025732 C 20.601545 15.864356 28.234093 -0.096632 C 10.647838 15.323984 28.655497 -0.099445 C 6.668622 13.434939 1.154533 0.683871 C 18.073219 15.928875 28.176366 0.678740 C 11.421899 15.791124 10.081955 -0.022990 C 11.508113 16.792340 9.112148 -0.097813 C 5.220733 0.296660 8.644562 -0.098730 C 9.141161 16.992048 9.080398 -0.022571 C 9.033880 15.953028 10.021342 -0.107631 C 10.176067 15.378897 10.500473 -0.105073 C 12.682647 15.181775 10.653449 0.689135 C 2.721902 0.634661 8.595495 0.670125 C 6.958246 5.615851 8.809083 -0.102455 C 8.158570 5.064746 9.164102 -0.104479 C 8.183435 3.763013 9.695187 -0.023422 C 7.005627 3.087553 9.868367 -0.102196 C 5.805901 3.647036 9.490257 -0.103351 C 5.774970 4.928179 8.947627 -0.022587 C 9.540706 3.114335 10.027115 0.675861 C 4.453436 5.476678 8.468496 0.690866 C 12.117374 15.306139 24.063344 -0.107855 C 12.786662 15.494237 25.261172 -0.102715 C 13.658677 16.541360 25.440124 -0.017828 C 8.709081 0.331801 24.366409 -0.110642 C 8.029527 0.152269 23.171468 -0.098518 C 12.306788 16.200800 23.009833 -0.021113 C 14.416569 16.733564 26.733201 0.678264 C 11.537369 16.020620 21.725416 0.675943 C 17.892893 13.735046 15.944094 -0.095727 C 17.220834 13.514626 14.766471 -0.103110 C 17.482438 14.331928 13.649461 -0.035827 C 7.298096 15.330639 13.750482 -0.102107 C 7.974407 15.539055 14.922333 -0.099281 C 7.703513 14.757681 16.045116 -0.020883 C 16.667360 14.187781 12.385248 0.675193 C 8.428645 15.062629 17.332419 0.674098 C 9.279773 11.580783 10.125250 -0.106373 C 7.927125 11.734745 9.911662 -0.109222 C 7.137286 10.632521 9.674983 -0.014967 C 7.708348 9.403677 9.651892 -0.105074 C 9.051443 9.248090 9.877026 -0.101970 C 9.846133 10.326515 10.131023 -0.016231 C 11.301390 10.154382 10.431201 0.667003 C 5.634022 10.789587 9.418099 0.654516 C 9.464710 5.810362 4.043750 -0.096900 C 9.748999 6.868743 3.180737 -0.008602 C 10.606396 7.869647 3.584823 -0.113870 C 10.032275 5.757906 5.296418 -0.109514 C 9.106750 6.898232 1.824161 0.646313 C 11.603687 6.691662 7.048421 0.668036 C 11.196981 7.813710 4.828832 -0.097773 C 10.906438 6.760455 5.691845 -0.031871 C 10.747466 12.313946 2.811287 0.665319 C 11.428887 12.236525 4.156317 -0.031129 C 11.082416 11.227868 5.042421 -0.096288 C 11.677306 11.151487 6.295089 -0.121021 C 12.571169 12.121589 6.693402 -0.008203 C 12.917330 13.140542 5.813071 -0.100194 C 12.343533 13.179243 4.548858 -0.098556 C 13.199730 12.068406 8.081728 0.641926 C 15.749320 7.554556 13.886140 -0.092344 C 5.167489 7.467881 15.133035 -0.116774 C 15.778012 8.726788 13.170330 -0.008572 C 15.144539 8.809231 11.810868 0.654463 C 3.335515 9.653782 0.288633 -0.104815 C 13.138850 9.782069 0.069272 -0.103300 C 5.430311 8.276374 0.516653 0.665364 C 3.936273 8.407640 0.236679 -0.025200 O 13.928434 3.057268 27.648168 -0.738954 O 14.855451 5.036904 27.281603 -0.684908 O 4.533721 1.976835 0.427177 -0.693786 O 3.413765 0.260330 1.261327 -0.691302 O 8.990899 3.146311 17.517145 -0.683795 O 7.805939 1.567163 18.440771 -0.745605 O 8.808209 17.108038 19.915686 -0.744403 O 18.698574 15.685441 20.983629 -0.654645 O 12.112964 15.338418 18.368612 -0.706107 O 10.995784 13.555786 19.038241 -0.671910 O 17.163919 10.588671 20.619951 -0.700201 O 18.036476 12.605220 20.631496 -0.719489 O 9.833391 0.392972 8.021115 -0.679595 O 11.539785 16.667716 2.043523 -0.717588 O 7.380013 1.396394 1.215145 -0.676083 O 12.330823 1.300143 11.530894 -0.687508 O 13.429779 2.986448 10.537996 -0.696773 O 4.617589 2.297918 17.407464 -0.736597 O 5.754663 3.993604 16.530019 -0.688488 O 9.690825 8.235717 18.752494 -0.691003 O 9.680810 6.183790 17.866391 -0.678838 O 5.352329 5.412088 19.145036 -0.671228 O 16.498971 7.519677 19.930118 -0.678839 O 12.592012 11.473553 27.662599 -0.613964 O 12.803543 9.285238 27.529539 -0.761605 O 10.153697 11.624482 21.125059 -0.717206 O 9.276599 9.636218 21.480078 -0.694105 O 11.600262 5.896723 26.372409 -0.708380 O 10.512833 3.989151 26.779382 -0.718461 O 8.135681 4.160336 20.207205 -0.594858 O 8.131230 6.349669 20.244728 -0.767893 O 6.470246 9.557783 17.724961 -0.634469 O 6.837452 7.406334 17.491168 -0.752602 O 15.584563 10.103389 28.655497 -0.681157 O 15.577432 8.021140 27.830006 -0.675674 O 10.807405 2.249918 7.230260 -0.720042 O 7.635780 14.240255 1.215145 -0.738954 O 6.708763 12.260619 1.581710 -0.684907 O 17.030493 15.320688 28.436136 -0.693786 O 18.150449 17.037193 27.601986 -0.691303 O 12.573315 14.151212 11.346168 -0.683797 O 13.758275 15.730360 10.422542 -0.745604 O 12.756005 0.189485 8.947627 -0.744403 O 2.865640 1.612082 7.879684 -0.654644 O 9.451250 1.959105 10.494701 -0.706110 O 10.568430 3.741737 9.825072 -0.671909 O 4.400295 6.708852 8.243362 -0.700185 O 3.527738 4.692303 8.231817 -0.719489 O 11.730823 16.904551 20.842198 -0.679594 O 10.024429 0.629807 26.819790 -0.717588 O 14.184201 15.901129 27.648168 -0.676082 O 9.233391 15.997380 17.332419 -0.687508 O 8.134435 14.311075 18.325317 -0.696773 O 16.946625 14.999605 11.455849 -0.736595 O 15.809551 13.303919 12.333294 -0.688490 O 11.873389 9.061806 10.110819 -0.690999 O 11.883404 11.113733 10.996922 -0.678840 O 16.211885 11.885435 9.718277 -0.671222 O 5.065243 9.777846 8.933195 -0.678830 O 8.972202 5.823970 1.200714 -0.613966 O 8.760671 8.012285 1.333774 -0.761607 O 11.410517 5.673041 7.738254 -0.717224 O 12.287615 7.661305 7.383235 -0.694061 O 9.963952 11.400800 2.490904 -0.708381 O 11.051381 13.308372 2.083931 -0.718464 O 13.428533 13.137187 8.656108 -0.594865 O 13.432984 10.947854 8.618585 -0.767917 O 15.093968 7.739740 11.138352 -0.634508 O 14.726762 9.891189 11.372145 -0.752600 O 5.979651 7.194134 0.207816 -0.681156 O 5.986782 9.276383 1.033307 -0.675672 O 10.756809 15.047605 21.633053 -0.720045 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 Nd 7.475819 5.071833 17.914304 2.122794 148.487870 0.34451497E+04 0.12103969E+06 18.310869 15.596800 2.520321 2.448401 0.999419 84.408362 203.242443 0.658404 0.264785 -1.338003 0.003557 0.011298 -0.021180 0.024267 0.008857 -0.054073 -0.061657 0.050537 0.199954 -0.086285 -0.028902 0.115187 21.516019 24.776466 -1.481073 5.883288 22.522675 1.349272 17.248915 0.000008 2 Nd 13.337825 6.868827 27.850499 2.133243 150.937105 0.34543904E+04 0.12143007E+06 18.509931 15.625246 2.470239 2.432709 0.999312 84.362242 203.101218 0.657412 0.265041 -1.337852 0.006944 0.018385 -0.017816 0.026526 0.015776 -0.069905 -0.080660 0.049117 0.162093 -0.100263 -0.032904 0.133167 21.715602 24.531530 -1.910169 5.857167 22.790204 2.467305 17.825073 0.000006 3 Nd 7.530172 8.769611 19.939354 2.137787 151.168620 0.34772415E+04 0.12245450E+06 18.553874 15.709023 2.453875 2.425730 0.999156 84.465030 203.638571 0.653539 0.266131 -1.336267 -0.006835 -0.014618 0.024377 0.029234 0.022631 -0.088019 -0.110044 0.042559 0.149047 -0.127370 -0.038814 0.166184 21.614423 24.165770 -1.610293 5.594180 23.044689 2.937853 17.632810 -0.000000 4 Nd 11.730379 2.083842 27.829718 2.170972 134.480914 0.28613227E+04 0.95763582E+05 16.889545 13.979154 3.052911 2.616457 0.995866 81.642252 190.535773 0.714573 0.256110 -1.352072 0.006280 -0.007574 0.010204 0.014175 -0.042477 -0.015100 0.127865 0.138742 0.306276 -0.183917 0.016845 0.167072 19.996396 24.569696 0.704565 3.677936 19.707381 -2.863311 15.712111 0.000012 5 Nd 9.034879 13.731142 20.506229 2.166561 132.285279 0.28557063E+04 0.95507583E+05 16.684663 13.953276 3.114384 2.635394 0.995956 81.582036 190.190244 0.716328 0.255664 -1.352960 -0.006721 -0.017597 -0.010903 0.021764 -0.020866 -0.014976 0.073472 0.104640 0.326271 -0.131256 -0.003257 0.134513 19.652714 23.790227 -0.002054 4.155779 19.777035 -2.497932 15.390879 0.000008 6 Nd 5.667043 0.370327 18.566615 2.196960 134.899303 0.28010198E+04 0.93210667E+05 16.916570 13.827678 3.129563 2.643636 0.995533 80.966507 188.176299 0.719023 0.255984 -1.352772 0.004747 0.012016 0.013193 0.018465 -0.041717 -0.046670 0.143084 0.132685 0.344067 -0.192406 -0.008165 0.200572 20.165504 24.324847 1.556237 3.391329 20.266738 -3.374762 15.904927 0.000006 7 Nd 14.088395 12.225690 10.949009 2.122790 148.488147 0.34451644E+04 0.12104034E+06 18.310889 15.596833 2.520324 2.448401 0.999419 84.408450 203.242764 0.658403 0.264785 -1.338003 -0.003559 -0.011289 0.021181 0.024264 0.008856 -0.054072 -0.061670 0.050543 0.199952 -0.086298 -0.028895 0.115193 21.516008 24.776362 -1.481114 5.883240 22.522835 1.349258 17.248827 0.000006 8 Nd 8.226389 10.428696 1.012814 2.133245 150.936526 0.34543747E+04 0.12142937E+06 18.509880 15.625207 2.470240 2.432710 0.999312 84.362151 203.100856 0.657413 0.265041 -1.337852 -0.006944 -0.018386 0.017819 0.026529 0.015774 -0.069905 -0.080662 0.049118 0.162109 -0.100266 -0.032904 0.133170 21.715542 24.531445 -1.910168 5.857141 22.790153 2.467305 17.825029 0.000008 9 Nd 14.034095 8.527914 8.924248 2.137790 151.164189 0.34772380E+04 0.12245423E+06 18.553462 15.708988 2.454011 2.425774 0.999156 84.464459 203.636423 0.653542 0.266130 -1.336270 0.006888 0.014624 -0.024343 0.029222 0.022596 -0.088001 -0.110135 0.042436 0.148991 -0.127433 -0.038779 0.166212 21.613711 24.165010 -1.611048 5.593826 23.042713 2.937100 17.633409 -0.000001 10 Nd 9.833835 15.213681 1.033595 2.170972 134.480847 0.28613212E+04 0.95763518E+05 16.889539 13.979150 3.052912 2.616458 0.995866 81.642238 190.535726 0.714573 0.256110 -1.352072 -0.006279 0.007574 -0.010202 0.014173 -0.042477 -0.015101 0.127864 0.138745 0.306284 -0.183918 0.016845 0.167073 19.996388 24.569688 0.704563 3.677933 19.707363 -2.863309 15.712112 0.000012 11 Nd 12.529335 3.566381 8.357084 2.166560 132.286661 0.28557389E+04 0.95508960E+05 16.684795 13.953370 3.114352 2.635384 0.995956 81.582156 190.190875 0.716324 0.255665 -1.352959 0.006721 0.017600 0.010899 0.021765 -0.020864 -0.014979 0.073471 0.104643 0.326284 -0.131258 -0.003258 0.134516 19.652890 23.790490 -0.002109 4.155873 19.777153 -2.497966 15.391028 0.000008 12 Nd 15.897171 16.927196 10.296698 2.196960 134.899369 0.28010217E+04 0.93210750E+05 16.916575 13.827682 3.129560 2.643635 0.995533 80.966524 188.176356 0.719023 0.255984 -1.352772 -0.004747 -0.012015 -0.013194 0.018465 -0.041716 -0.046670 0.143083 0.132684 0.344063 -0.192405 -0.008165 0.200570 20.165504 24.324859 1.556233 3.391331 20.266729 -3.374762 15.904924 0.000006 13 H 17.388192 4.698029 27.446124 0.117164 1.094905 0.78920475E+01 0.76732629E+02 1.719345 1.616252 -0.856127 2.476305 0.999157 3.342210 9.122709 0.507523 1.241251 -0.718853 0.000751 0.034177 -0.019579 0.039395 0.004550 0.000147 -0.012658 0.000829 -0.019973 -0.015790 0.002661 0.013129 1.758849 1.517444 0.019761 -0.029503 2.191606 -0.369214 1.567496 0.000000 14 H 8.248931 3.766268 28.095549 0.122802 0.970482 0.67450176E+01 0.64022027E+02 1.668915 1.555059 -1.071112 2.377339 0.997289 3.525614 9.992780 0.479974 1.344441 -0.694004 0.033479 0.018539 -0.012472 0.040250 0.006349 -0.001996 -0.010470 -0.002246 -0.019970 -0.013134 -0.001116 0.014250 1.729769 2.153547 0.298519 -0.273512 1.601575 -0.153106 1.434184 0.000000 15 H 0.953649 0.674917 1.168964 0.117782 1.135374 0.85070861E+01 0.84378595E+02 1.767011 1.683966 -1.018403 2.400944 0.997684 3.433279 9.501810 0.494012 1.250020 -0.716742 -0.000364 -0.032000 0.023874 0.039926 0.003069 -0.002196 -0.014785 0.001012 -0.004635 -0.015468 0.000287 0.015180 1.789214 1.579816 0.003976 -0.026529 2.122458 -0.391050 1.665366 0.000001 16 H 10.109698 1.584024 0.458927 0.118833 0.980082 0.68924054E+01 0.66181362E+02 1.718222 1.601220 -1.213491 2.311350 0.994657 3.678682 10.699903 0.457276 1.394963 -0.683416 -0.033594 -0.017650 0.011089 0.039536 0.004072 -0.003496 -0.011266 0.002825 -0.018080 -0.014120 0.001107 0.013013 1.785175 2.248484 0.324758 -0.278671 1.624661 -0.131557 1.482381 0.000001 17 H 9.225423 0.244397 20.080207 0.116334 0.968800 0.67789212E+01 0.64921790E+02 1.713471 1.593770 -1.228814 2.301481 0.994435 3.721290 10.864112 0.455149 1.405149 -0.681127 -0.032895 -0.011210 0.015249 0.037951 0.001176 -0.005973 -0.010394 0.001824 -0.010986 -0.013051 0.001212 0.011839 1.785574 2.266564 0.207909 -0.360103 1.530686 -0.121683 1.559473 0.000000 18 H 16.275478 16.316721 20.845085 0.118982 1.113999 0.83131913E+01 0.81964888E+02 1.743550 1.663848 -0.983548 2.418919 0.997914 3.404048 9.386623 0.497456 1.248795 -0.717063 -0.004011 -0.029391 0.026077 0.039496 0.002509 -0.002899 -0.014403 0.004133 0.001680 -0.015370 0.000651 0.014719 1.764648 1.561763 0.032347 -0.077370 1.955501 -0.401173 1.776679 0.000001 19 H 13.364364 1.634602 18.550451 0.114114 1.033844 0.72531489E+01 0.70161345E+02 1.740912 1.611714 -1.215543 2.301408 0.995538 3.676937 10.547703 0.471470 1.343015 -0.693647 0.031550 0.016371 -0.012894 0.037811 0.005293 -0.002574 -0.011019 -0.001430 -0.009050 -0.011864 -0.001672 0.013536 1.814679 2.311471 0.228716 -0.348996 1.578989 -0.155550 1.553576 -0.000000 20 H 11.453251 2.606207 17.739392 0.120630 1.053919 0.76115838E+01 0.73483039E+02 1.687310 1.596155 -0.851509 2.480943 0.999226 3.334730 9.128286 0.505461 1.255181 -0.715448 0.003640 0.028449 -0.024629 0.037804 0.004633 -0.001774 -0.013359 0.005023 -0.006493 -0.015371 0.001713 0.013658 1.719494 1.505263 0.045588 -0.087017 1.958692 -0.408346 1.694525 -0.000001 21 H 14.622189 10.817760 20.397703 0.115125 1.109209 0.79437207E+01 0.77365246E+02 1.733181 1.619999 -0.851592 2.475854 0.999077 3.367161 9.200148 0.507630 1.238901 -0.719156 0.000309 -0.035555 0.013618 0.038075 0.004562 0.002126 -0.010077 -0.004494 -0.031128 -0.015715 0.002617 0.013098 1.781232 1.519111 0.008793 -0.012207 2.380671 -0.258540 1.443914 -0.000001 22 H 12.616036 11.753357 19.806005 0.123276 0.981548 0.68494324E+01 0.64967567E+02 1.658401 1.550445 -0.976593 2.425562 0.998073 3.408327 9.514776 0.490653 1.316101 -0.700886 -0.035133 -0.021997 0.005659 0.041836 0.007996 0.001107 -0.008273 -0.001097 -0.034209 -0.015516 0.000627 0.014889 1.710164 2.101403 0.360588 -0.150777 1.682675 -0.093961 1.346413 -0.000001 23 H 14.547524 15.059960 18.616837 0.115736 1.145546 0.85339358E+01 0.85012299E+02 1.794520 1.698178 -1.101125 2.355253 0.996825 3.549807 9.960219 0.485205 1.267209 -0.711772 -0.000932 0.032608 -0.017342 0.036944 0.002092 -0.002060 -0.011896 -0.001740 -0.012382 -0.013017 0.000460 0.012557 1.830973 1.603708 0.005556 -0.001397 2.378027 -0.296074 1.511183 -0.000000 24 H 16.548448 14.129928 19.269148 0.113297 1.015214 0.72381081E+01 0.70411886E+02 1.759574 1.640770 -1.301619 2.264695 0.993544 3.797851 11.147364 0.451423 1.394766 -0.682902 0.031728 0.021454 -0.004751 0.038594 0.005705 -0.001206 -0.008849 -0.000026 -0.023245 -0.012700 0.000321 0.012380 1.824877 2.266039 0.406536 -0.141142 1.794823 -0.079622 1.413769 -0.000000 25 H 10.022712 2.714987 4.903877 0.112698 1.211897 0.89165497E+01 0.89701244E+02 1.856706 1.729458 -1.108554 2.352654 0.996168 3.584275 10.069107 0.484005 1.257925 -0.713891 0.021930 0.028617 0.002159 0.036118 0.008493 -0.000577 -0.005477 -0.007474 0.002286 -0.010302 -0.000954 0.011256 1.914013 1.783489 0.529747 0.146848 2.305387 0.109900 1.653163 0.000000 26 H 8.922586 2.398045 2.903649 0.118068 1.018811 0.72655668E+01 0.69831291E+02 1.686423 1.586071 -0.983069 2.416433 0.997977 3.479260 9.728384 0.490816 1.298396 -0.704342 0.006426 0.024159 -0.029101 0.038364 0.009597 0.001208 -0.008173 -0.009577 0.006369 -0.013784 0.000247 0.013537 1.732106 1.396403 0.159233 -0.091552 1.778873 -0.375591 2.021043 0.000000 27 H 12.257561 16.257602 4.407428 0.111098 1.217291 0.89984790E+01 0.90691365E+02 1.857905 1.734293 -1.079108 2.362454 0.996748 3.595657 10.095298 0.484844 1.253451 -0.714853 -0.023650 -0.027589 -0.001908 0.036388 0.009320 -0.000472 -0.005565 -0.005088 0.002245 -0.010890 -0.000554 0.011444 1.913081 1.811679 0.531982 0.135107 2.264733 0.087168 1.662830 0.000001 28 H 13.391810 16.552224 6.393224 0.115812 0.996942 0.70321986E+01 0.67105693E+02 1.668747 1.564993 -0.975998 2.419328 0.998050 3.472898 9.707371 0.491443 1.306065 -0.702606 -0.006271 -0.024270 0.029781 0.038927 0.008992 0.000818 -0.008206 -0.008807 0.006891 -0.013053 -0.000138 0.013191 1.719462 1.384378 0.162631 -0.102510 1.764177 -0.374434 2.009830 0.000000 29 H 3.851627 4.098843 12.180318 0.120301 1.015241 0.72219884E+01 0.69342284E+02 1.688071 1.586031 -0.977712 2.421946 0.997977 3.454391 9.669513 0.488390 1.306164 -0.702946 0.008255 0.024252 -0.030855 0.040104 0.010701 0.001002 -0.007940 -0.007200 0.009903 -0.014727 0.001277 0.013449 1.734910 1.409195 0.164206 -0.126231 1.698775 -0.366840 2.096761 -0.000001 30 H 4.968575 4.468571 14.154569 0.116080 1.161289 0.84109350E+01 0.83248224E+02 1.798464 1.675827 -0.994447 2.411772 0.997505 3.453295 9.569609 0.494231 1.252118 -0.715925 0.025758 0.029735 -0.000840 0.039349 0.011305 -0.001930 -0.004802 -0.005062 0.003158 -0.012294 -0.000816 0.013110 1.851800 1.778934 0.528670 0.107614 2.195766 0.077799 1.580700 -0.000001 31 H 14.080157 1.433937 15.851731 0.113185 1.036965 0.73868148E+01 0.71871188E+02 1.753808 1.633961 -1.223304 2.301488 0.994294 3.707684 10.710590 0.464463 1.355369 -0.691195 -0.011783 -0.021514 0.030385 0.039050 0.011221 -0.002907 -0.005089 -0.005528 0.011415 -0.013504 0.000273 0.013231 1.822030 1.447833 0.172050 -0.135916 1.816977 -0.403995 2.201281 -0.000000 32 H 12.945130 1.089966 13.894799 0.112668 1.196354 0.89352504E+01 0.89711853E+02 1.821361 1.717470 -1.128431 2.341565 0.996390 3.552988 9.890237 0.492788 1.237949 -0.718549 -0.027330 -0.025764 0.001009 0.037573 0.009273 -0.003065 -0.004564 0.006782 0.000169 -0.010335 -0.001732 0.012067 1.862593 1.826749 0.490681 0.106318 2.124339 0.037525 1.636691 -0.000001 33 H 11.750751 4.968961 18.599519 0.116274 1.015514 0.71822280E+01 0.68982271E+02 1.693816 1.584460 -1.064904 2.375676 0.997009 3.541840 9.970932 0.486512 1.310794 -0.701134 -0.021342 -0.028848 -0.006401 0.036451 0.002813 0.000013 0.002786 -0.005844 -0.036954 -0.012682 0.002172 0.010510 1.744060 1.808814 0.434854 0.056884 2.119686 0.119264 1.303679 -0.000001 34 H 14.016662 4.713365 18.937220 0.120323 1.057992 0.75908133E+01 0.73480084E+02 1.712935 1.610297 -0.844846 2.483910 0.999195 3.384721 9.380468 0.493935 1.281017 -0.709415 0.016420 -0.036014 -0.002579 0.039665 -0.002677 0.003224 0.003682 -0.013694 -0.038499 -0.014270 0.000151 0.014120 1.751816 1.681626 -0.314038 -0.035298 2.242101 0.085677 1.331720 -0.000000 35 H 14.381973 8.641854 19.381715 0.115005 1.028098 0.72179906E+01 0.69321864E+02 1.700010 1.581768 -1.038740 2.387229 0.997323 3.530505 9.896697 0.490627 1.299873 -0.703515 0.021131 0.028817 0.006895 0.036393 0.002695 0.000807 0.003126 -0.007712 -0.035222 -0.012199 0.001168 0.011031 1.755720 1.807956 0.433849 0.078831 2.139092 0.168666 1.320114 -0.000001 36 H 12.138637 8.900617 19.009378 0.118280 1.055549 0.75473333E+01 0.72551466E+02 1.675161 1.578716 -0.840191 2.485271 0.999363 3.300630 8.952171 0.514526 1.238357 -0.719420 -0.016066 0.035838 0.002183 0.039336 -0.003110 0.003832 0.004264 -0.013267 -0.036973 -0.014371 0.000437 0.013935 1.706353 1.630620 -0.279184 -0.023833 2.183145 0.081395 1.305295 -0.000001 37 H 12.676387 12.164148 25.093764 0.119102 1.117629 0.81123641E+01 0.79131783E+02 1.719100 1.621109 -0.872246 2.471852 0.998999 3.309523 8.941556 0.516885 1.214810 -0.725362 0.023823 0.030460 0.010759 0.040139 0.010617 0.006327 -0.002905 -0.003860 -0.002824 -0.013853 0.002273 0.011579 1.751175 1.645731 0.431976 0.192945 2.027825 0.148658 1.579969 0.000000 38 H 10.776389 8.714244 25.844210 0.111605 1.065617 0.77336003E+01 0.76101249E+02 1.789212 1.675622 -1.193761 2.315890 0.994644 3.705933 10.760690 0.457187 1.361450 -0.690531 -0.012872 -0.030140 0.022966 0.040020 0.014693 0.004135 -0.005187 -0.010582 0.010669 -0.019185 0.004975 0.014210 1.845123 1.442982 0.185285 -0.066101 2.090547 -0.463563 2.001840 -0.000000 39 H 11.733810 12.241224 22.992515 0.117220 1.114737 0.79774293E+01 0.78796686E+02 1.814549 1.679150 -1.229235 2.301365 0.994489 3.668620 10.534021 0.467858 1.325401 -0.697963 0.013320 0.027729 -0.023996 0.039014 0.013671 -0.000105 -0.005191 -0.012223 0.008412 -0.016772 0.001595 0.015177 1.889485 1.470325 0.231526 -0.095258 2.187457 -0.497738 2.010672 -0.000000 40 H 9.774377 8.817162 23.771825 0.114300 1.196172 0.88410404E+01 0.88641175E+02 1.829752 1.714723 -1.212607 2.304168 0.995572 3.559878 9.942739 0.489844 1.247142 -0.716330 -0.024814 -0.026769 -0.008947 0.037581 0.009635 -0.000939 -0.003458 0.001644 0.000768 -0.010166 -0.000293 0.010459 1.874354 1.742228 0.454768 0.242771 2.182976 0.210213 1.697859 -0.000000 41 H 11.119138 6.700315 24.069117 0.114484 1.207921 0.89955472E+01 0.90481277E+02 1.835678 1.725552 -1.187917 2.315740 0.995567 3.545796 9.883473 0.490586 1.241252 -0.717975 0.026076 0.023970 0.007951 0.036300 0.010626 -0.000889 -0.004630 0.003001 -0.001941 -0.011257 -0.000904 0.012161 1.876239 1.806746 0.460009 0.241197 2.121273 0.184059 1.700697 -0.000000 42 H 10.091378 6.852811 21.999617 0.117140 1.062210 0.77027166E+01 0.75658881E+02 1.780821 1.669055 -1.191968 2.320080 0.994761 3.664367 10.601561 0.459792 1.356215 -0.691769 0.011776 0.029863 -0.022636 0.039279 0.015078 0.003863 -0.005978 -0.008573 0.011183 -0.019480 0.005029 0.014451 1.834851 1.447688 0.195748 -0.079004 2.070416 -0.444777 1.986449 -0.000001 43 H 8.035207 3.505753 22.793358 0.121270 1.106585 0.79991832E+01 0.77682840E+02 1.703257 1.606868 -0.852340 2.481582 0.999262 3.267029 8.780850 0.521052 1.210447 -0.726681 -0.026501 -0.029122 -0.011115 0.040914 0.011788 0.006582 -0.003454 -0.001073 -0.002380 -0.015028 0.002458 0.012571 1.735524 1.678367 0.434559 0.188272 1.959884 0.136831 1.568322 0.000000 44 H 8.980745 3.440701 24.903266 0.115865 1.078890 0.76579246E+01 0.74691694E+02 1.762135 1.635105 -1.042573 2.386811 0.997023 3.568789 10.103094 0.479660 1.309217 -0.701798 -0.011556 -0.026941 0.026054 0.039219 0.011699 -0.000200 -0.005454 -0.008255 0.010209 -0.014626 0.001662 0.012964 1.831339 1.448479 0.250403 -0.123458 2.087822 -0.462575 1.957716 0.000000 45 H 6.222421 10.492416 15.346624 0.116499 1.082595 0.77485432E+01 0.75057341E+02 1.703492 1.597814 -1.004638 2.406132 0.997552 3.402994 9.297539 0.511764 1.235559 -0.719059 0.015910 0.030458 0.016407 0.038079 0.005772 0.006549 0.001976 -0.013969 -0.003833 -0.011589 0.000372 0.011217 1.741972 1.451452 0.337164 0.194880 2.162436 0.234536 1.612029 -0.000001 46 H 16.432384 10.631116 13.259806 0.108567 1.116938 0.80128508E+01 0.79302556E+02 1.817866 1.682182 -1.245930 2.282947 0.994502 3.760115 10.837826 0.467321 1.324312 -0.697505 0.008066 0.030728 -0.017792 0.036412 0.010765 0.002340 -0.003680 -0.017366 0.012808 -0.016626 0.004231 0.012394 1.890570 1.403029 0.088499 0.052871 2.372500 -0.481649 1.896180 -0.000001 47 H 17.715716 6.890481 28.387068 0.114047 1.019975 0.71804304E+01 0.68877384E+02 1.690175 1.577215 -1.055750 2.377966 0.997173 3.538434 9.915785 0.491493 1.299160 -0.703548 -0.020701 -0.030329 -0.007135 0.037407 0.002540 0.000719 0.004555 -0.005310 -0.033363 -0.012142 0.001953 0.010189 1.742189 1.780698 0.422081 0.081020 2.129300 0.171597 1.316569 -0.000000 48 H 8.821825 6.677690 28.736314 0.118082 1.041070 0.74481495E+01 0.71652403E+02 1.684799 1.587463 -0.821907 2.492901 0.999446 3.352316 9.217431 0.501804 1.268791 -0.712165 0.016558 -0.035521 -0.004277 0.039423 -0.003369 0.003456 0.005405 -0.013344 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9.420707 7.895551 0.326253 2.117045 0.996964 29.978018 80.984369 0.668879 0.363827 -1.133669 0.036828 -0.028309 0.074724 0.087985 -0.037719 -0.074607 -0.015585 -0.009173 -0.092848 -0.098227 0.022005 0.076222 10.484981 7.875066 0.785026 0.691568 9.782296 -4.064223 13.797580 -0.000000 278 O 10.024429 0.629807 26.819790 -0.717588 46.473819 0.73386086E+03 0.19130482E+05 10.359918 8.500225 0.115997 2.028695 0.997457 31.374475 86.791700 0.636379 0.369214 -1.127379 -0.083420 -0.058359 -0.027986 0.105584 -0.037963 -0.050611 0.045327 -0.020557 -0.208454 -0.097225 -0.003295 0.100520 11.819635 12.622041 5.449252 3.205998 13.269076 2.470805 9.567790 0.000001 279 O 14.184201 15.901129 27.648168 -0.676082 41.039134 0.65184808E+03 0.16466972E+05 9.487257 7.968999 0.312114 2.114829 0.997084 29.909167 80.973399 0.663661 0.365336 -1.132386 -0.035989 0.027884 -0.072037 0.085218 -0.039807 -0.069062 -0.016401 -0.000424 -0.073506 -0.091437 0.017383 0.074054 10.554121 7.981012 0.772392 0.573617 9.543940 -4.078823 14.137411 0.000001 280 O 9.233391 15.997380 17.332419 -0.687508 42.717296 0.67876094E+03 0.17360122E+05 9.783205 8.174077 0.101874 2.034059 0.997190 30.656644 84.126897 0.648751 0.369141 -1.126921 -0.067850 -0.060679 -0.034792 0.097447 -0.047514 -0.054584 0.031681 -0.008546 -0.200981 -0.092444 -0.010485 0.102929 10.949244 11.868109 4.788766 2.592020 11.915121 1.563154 9.064501 -0.000002 281 O 8.134435 14.311075 18.325317 -0.696773 43.655004 0.70442055E+03 0.18139151E+05 9.908250 8.301402 0.186073 2.068251 0.996180 30.487208 83.267459 0.648364 0.366862 -1.131477 -0.042438 0.031259 -0.079976 0.095783 -0.038075 -0.065513 -0.021019 -0.012201 -0.048013 -0.089527 0.024728 0.064799 11.111424 8.206260 0.743607 0.263213 9.341388 -4.170409 15.786623 -0.000002 282 O 16.946625 14.999605 11.455849 -0.736595 48.809916 0.74993523E+03 0.19610914E+05 10.602459 8.528285 0.135542 2.037057 0.997049 31.448344 86.485778 0.644023 0.363690 -1.134220 0.089389 -0.104817 0.040851 0.143686 -0.029834 -0.084543 -0.013766 -0.031496 -0.075565 -0.106183 0.030846 0.075337 12.059327 8.512226 1.183413 -0.052513 13.839713 -5.809207 13.826043 -0.000001 283 O 15.809551 13.303919 12.333294 -0.688490 45.838692 0.65589170E+03 0.16639293E+05 10.297469 8.030154 0.117747 2.045020 0.996347 30.429004 83.280916 0.654872 0.368678 -1.126787 0.085174 0.033612 0.029835 0.096304 -0.024731 -0.054437 0.039934 -0.000343 -0.136073 -0.081304 -0.001242 0.082545 12.093268 13.136780 6.286304 3.556425 13.844972 2.627471 9.298051 -0.000002 284 O 11.873389 9.061806 10.110819 -0.690999 38.248653 0.61391295E+03 0.15279368E+05 8.993405 7.674643 0.378909 2.125958 0.997858 30.154226 81.056197 0.684017 0.359783 -1.136622 -0.075719 0.025679 0.058273 0.098937 -0.014067 -0.033943 -0.020432 -0.103749 0.166281 -0.090638 0.020802 0.069836 9.841431 11.411162 -4.002410 -1.046797 11.503548 1.656848 6.609583 -0.000003 285 O 11.883404 11.113733 10.996922 -0.678840 37.260230 0.58715293E+03 0.14469800E+05 8.866729 7.524828 0.232780 2.086492 0.997086 29.793718 80.024112 0.687261 0.361637 -1.133722 -0.078871 -0.049308 -0.000430 0.093017 0.034541 -0.009894 -0.019332 -0.094205 0.186789 -0.089619 0.017112 0.072507 9.756424 12.020582 3.695965 2.117969 10.169187 2.144167 7.079503 -0.000003 286 O 16.211885 11.885435 9.718277 -0.671222 39.152906 0.62779231E+03 0.15724062E+05 9.202655 7.823871 0.231456 2.088941 0.996373 29.902019 80.829201 0.668804 0.365644 -1.131199 0.068816 -0.010292 -0.064448 0.094842 -0.018541 -0.015942 -0.011690 -0.090756 0.177678 -0.080929 0.017829 0.063100 10.194011 11.792493 -4.197050 -0.799564 12.128093 1.768651 6.661448 -0.000000 287 O 5.065243 9.777846 8.933195 -0.678830 38.769293 0.61472215E+03 0.15328081E+05 9.130450 7.727409 0.200771 2.072375 0.997184 30.086406 81.356694 0.674337 0.364267 -1.131368 0.077002 0.047098 0.005074 0.090406 0.024566 -0.005216 -0.024477 -0.103907 0.196016 -0.090138 0.012865 0.077273 10.091410 11.994042 3.886532 1.924068 11.234836 2.159199 7.045353 -0.000001 288 O 8.972202 5.823970 1.200714 -0.613966 34.917528 0.54485094E+03 0.13135806E+05 8.429625 7.205712 0.607883 2.232611 0.997743 28.292829 74.368316 0.710918 0.357361 -1.140806 0.042100 -0.017691 0.062649 0.077526 0.017856 -0.066623 0.047724 -0.002501 -0.116568 -0.102899 0.036359 0.066540 9.232272 5.896683 0.347841 1.273994 11.950690 3.454835 9.849444 0.000000 289 O 8.760671 8.012285 1.333774 -0.761607 53.869544 0.86555130E+03 0.23531691E+05 11.484289 9.269861 -0.148280 1.928218 0.998263 33.020708 93.515759 0.605147 0.372293 -1.124191 0.040606 -0.069754 0.037044 0.088807 0.000904 -0.057382 -0.061098 0.095247 -0.172530 -0.113799 0.011485 0.102314 13.441729 10.485531 -3.770489 3.613775 16.885141 -5.747063 12.954516 -0.000000 290 O 11.410517 5.673041 7.738254 -0.717224 51.040348 0.73706719E+03 0.19212108E+05 10.969692 8.486050 0.145908 2.038378 0.997400 31.231537 86.056230 0.641361 0.366383 -1.130898 -0.101766 0.103076 0.001118 0.144853 -0.022132 -0.088128 -0.018659 -0.016510 -0.103333 -0.109460 0.030721 0.078739 12.869055 8.282263 1.044624 0.004190 18.155700 -6.923811 12.169202 -0.000001 291 O 12.287615 7.661305 7.383235 -0.694061 47.588321 0.68183655E+03 0.17448444E+05 10.511377 8.172634 0.143159 2.048868 0.996353 30.617233 83.883904 0.651560 0.367346 -1.128946 -0.102021 -0.026254 -0.039539 0.112521 -0.008542 -0.063126 0.041829 0.024837 -0.113876 -0.086692 0.005853 0.080838 12.247713 11.291890 5.386656 4.192738 14.861077 3.864634 10.590173 -0.000001 292 O 9.963952 11.400800 2.490904 -0.708381 49.347794 0.71417390E+03 0.18491130E+05 10.771198 8.367792 0.096898 2.024351 0.996723 31.183862 85.971491 0.643424 0.367662 -1.128567 0.098881 0.023607 0.046093 0.111621 -0.011940 -0.060693 0.056093 0.033273 -0.132678 -0.096830 0.007375 0.089456 12.598122 12.614252 5.774718 4.703410 14.187996 3.800117 10.992117 0.000000 293 O 11.051381 13.308372 2.083931 -0.718464 50.980467 0.75022235E+03 0.19617409E+05 10.950498 8.543338 0.091707 2.027461 0.996997 31.228919 85.838802 0.642034 0.364835 -1.133496 0.105093 -0.089673 0.025959 0.140569 -0.015238 -0.088539 -0.020638 -0.032530 -0.131256 -0.115274 0.042427 0.072848 12.798953 8.486752 1.664343 -0.533492 16.921986 -6.954483 12.988122 0.000001 294 O 13.428533 13.137187 8.656108 -0.594865 35.823815 0.55150234E+03 0.13352319E+05 8.645030 7.305187 0.410401 2.176862 0.996171 28.109965 74.329708 0.697188 0.362866 -1.135113 -0.018851 0.023479 -0.062630 0.069492 0.017134 -0.062122 0.050903 0.009444 -0.151724 -0.106452 0.039611 0.066842 9.606242 6.147377 0.631320 1.535247 12.821766 3.701445 9.849584 -0.000001 295 O 13.432984 10.947854 8.618585 -0.767917 53.861951 0.88047456E+03 0.24033675E+05 11.466200 9.347404 -0.142297 1.929167 0.998274 33.117706 93.899067 0.602985 0.372132 -1.124605 -0.047497 0.067412 -0.045403 0.094137 0.003433 -0.057823 -0.053266 0.091355 -0.164017 -0.104906 0.004841 0.100064 13.293552 9.929319 -2.845635 3.027203 17.170439 -5.571352 12.780897 -0.000000 296 O 15.093968 7.739740 11.138352 -0.634508 34.622626 0.54908855E+03 0.13249786E+05 8.326535 7.189162 0.687234 2.247790 0.998524 28.630556 75.033116 0.719108 0.352976 -1.145529 0.053638 -0.018096 0.062595 0.084395 0.019560 -0.068677 0.047564 -0.018943 -0.114692 -0.105815 0.040669 0.065145 8.997346 5.725571 0.088616 1.077061 11.281879 3.236184 9.984586 -0.000002 297 O 14.726762 9.891189 11.372145 -0.752600 52.854852 0.81979224E+03 0.22007458E+05 11.347548 9.030336 -0.077863 1.949949 0.997654 32.655147 92.176316 0.611653 0.373023 -1.122598 0.045637 -0.076182 0.042601 0.098495 0.009969 -0.062170 -0.053569 0.098466 -0.178796 -0.108673 -0.001022 0.109695 13.371842 10.454882 -4.379535 3.801514 16.925193 -5.917624 12.735451 -0.000002 298 O 5.979651 7.194134 0.207816 -0.681156 38.521199 0.61249080E+03 0.15254549E+05 9.081076 7.710888 0.255028 2.092435 0.997183 29.976064 80.941204 0.675563 0.364033 -1.131848 -0.071374 0.027278 0.065516 0.100651 -0.007180 -0.022000 -0.023740 -0.086546 0.183946 -0.078749 0.005606 0.073143 9.998796 11.706435 -4.097672 -0.910772 11.670470 1.611671 6.619484 0.000001 299 O 5.986782 9.276383 1.033307 -0.675672 38.080161 0.60133365E+03 0.14908972E+05 9.008203 7.634407 0.215300 2.080805 0.996935 29.883416 80.525645 0.679685 0.363468 -1.132214 -0.073787 -0.042357 -0.005579 0.085263 0.023882 -0.012070 -0.020528 -0.107199 0.179808 -0.089040 0.016979 0.072061 9.914309 11.785389 3.718513 1.873783 10.907120 2.182189 7.050416 0.000000 300 O 10.756809 15.047605 21.633053 -0.720045 45.930861 0.72065825E+03 0.18698998E+05 10.269471 8.411385 0.117527 2.030212 0.997179 31.289139 86.320416 0.641180 0.368160 -1.128320 0.082809 0.061786 0.035759 0.109332 -0.033972 -0.051453 0.048204 -0.011748 -0.191623 -0.094992 -0.002021 0.097013 11.726346 12.695818 5.468413 3.444439 12.894908 2.478519 9.588312 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000033 The total net atomic charge of the unit cell is -0.000000 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= 296240 The rms potential error without charges in kcal/mol is= 4.66532 The rms potential error with partial charges in kcal/mol is= 1.52687 The RRMSE value at monopole order= 0.32728 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.52868 The RRMSE value at monopole order with cloud penetration is= 0.32767 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.73459 The RRMSE value at dipole order= 0.15746 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.73685 The RRMSE value at dipole order with cloud penetration= 0.15794 ****************************************************** 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.