116 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.631300 0.000000 0.000000 }, { 0.000000 13.052700 0.000000 }, { -0.311538 -6.526269 12.115072 }] Cu 4.597571 -3.859636 7.141835 0.744540 Cu 8.037841 2.666700 4.973237 0.744514 Cu 3.722191 -2.666633 4.973237 0.744543 Cu 0.281921 3.859731 7.141835 0.744537 H 2.253264 6.000358 4.780607 0.141535 H 3.112926 6.314919 3.472180 0.125615 H 4.941606 5.145403 4.322658 0.098990 H 4.208735 4.952233 5.735275 0.100552 H 4.058774 2.959077 4.451077 0.145114 H 3.326912 3.759199 3.273492 0.124547 H 5.993474 6.572087 7.891758 0.099137 H 7.591534 5.739335 9.352836 0.127893 H 7.476570 -3.811313 11.339707 0.124599 H 5.893504 -3.068624 9.832592 0.091088 H 0.647612 6.198801 11.099829 0.106774 H 0.612876 -5.454644 11.880040 0.113542 H 1.750848 -0.525975 7.334465 0.141543 H 0.891186 -0.211396 8.642892 0.125617 H 7.693806 -1.380924 7.792414 0.098992 H 8.426677 -1.574113 6.379797 0.100636 H -0.054662 -3.567252 7.663995 0.145113 H 0.677200 -2.767113 8.841580 0.124523 H 6.641938 0.045713 4.223314 0.099185 H 5.043878 -0.787059 2.762236 0.127891 H 5.158842 2.714967 0.775365 0.124621 H 6.741908 3.457675 2.282480 0.091081 H 3.356500 -0.327616 1.015243 0.106775 H 3.391236 1.071628 0.235032 0.113546 H 6.066498 0.526073 7.334465 0.141535 H 5.206836 0.211512 8.642892 0.125615 H 3.378156 1.381028 7.792414 0.098989 H 4.111027 1.574198 6.379797 0.100552 H 4.260988 3.567354 7.663995 0.145113 H 4.992850 2.767232 8.841580 0.124546 H 2.326288 -0.045656 4.223314 0.099137 H 0.728228 0.787096 2.762236 0.127893 H 0.843192 10.337744 0.775365 0.124599 H 2.426258 9.595055 2.282480 0.091088 H 7.672150 0.327630 1.015243 0.106774 H 7.706886 11.981075 0.235032 0.113542 H 6.568914 7.052406 4.780607 0.141543 H 7.428576 6.737827 3.472180 0.125618 H 0.625956 7.907355 4.322658 0.098992 H -0.106915 8.100544 5.735275 0.100635 H 8.374424 10.093683 4.451077 0.145114 H 7.642562 9.293544 3.273492 0.124523 H 1.677824 6.480718 7.891758 0.099186 H 3.275884 7.313490 9.352836 0.127891 H 3.160920 3.811464 11.339707 0.124621 H 1.577854 3.068756 9.832592 0.091081 H 4.963262 6.854047 11.099829 0.106776 H 4.928526 5.454803 11.880040 0.113546 C 3.603790 7.515778 5.059739 0.656231 C 3.165323 6.203978 4.455439 -0.320098 C 4.061256 5.012269 4.757346 -0.125773 C 3.440604 3.706995 4.256267 -0.323347 C 2.095817 3.417230 4.895216 0.652789 C 6.293589 7.120305 8.606547 0.101096 C 7.250016 6.616477 9.476167 -0.192562 C 7.703005 -5.653054 10.522667 0.176422 C 7.183826 -4.384331 10.640425 -0.222161 C 6.236865 -3.949682 9.738337 0.085537 C 0.052046 -6.194734 11.536456 -0.230436 C 0.400322 0.989442 7.055333 0.656233 C 0.838789 -0.322350 7.659633 -0.320103 C -0.057144 -1.514064 7.357726 -0.125849 C 0.563508 -2.819331 7.858805 -0.323316 C 1.908295 -3.109105 7.219856 0.652774 C 6.341823 0.593921 3.508525 0.101028 C 5.385396 0.090081 2.638905 -0.192559 C 4.932407 0.873236 1.592405 0.176443 C 5.451586 2.141958 1.474647 -0.222237 C 6.398547 2.576619 2.376735 0.085567 C 3.952066 0.331542 0.578616 -0.230457 C 4.715972 -0.989347 7.055333 0.656231 C 5.154439 0.322453 7.659633 -0.320097 C 4.258506 1.514162 7.357726 -0.125772 C 4.879158 2.819436 7.858805 -0.323347 C 6.223945 3.109201 7.219856 0.652789 C 2.026173 -0.593874 3.508525 0.101097 C 1.069746 -0.090046 2.638905 -0.192561 C 0.616757 -0.873215 1.592405 0.176422 C 1.135936 10.910762 1.474647 -0.222161 C 2.082897 10.476113 2.376735 0.085537 C 8.267716 -0.331535 0.578616 -0.230436 C 7.919440 5.536989 5.059739 0.656233 C 7.480973 6.848781 4.455439 -0.320103 C 8.376906 8.040495 4.757346 -0.125849 C 7.756254 9.345762 4.256267 -0.323316 C 6.411467 9.635536 4.895216 0.652775 C 1.977939 5.932510 8.606547 0.101028 C 2.934366 6.436350 9.476167 -0.192559 C 3.387355 5.653195 10.522667 0.176444 C 2.868176 4.384473 10.640425 -0.222236 C 1.921215 3.949812 9.738337 0.085568 C 4.367696 6.194889 11.536456 -0.230457 N 5.778456 -4.707137 8.734725 -0.245151 N 6.856956 1.819177 3.380347 -0.245101 N 2.541306 -1.819132 3.380347 -0.245151 N 1.462806 4.707254 8.734725 -0.245103 O 4.092710 7.523618 6.219393 -0.532327 O 3.412782 8.543935 4.364818 -0.552122 O 1.217733 2.827504 4.201265 -0.544531 O 1.940493 3.790414 6.068440 -0.527495 O -0.088598 0.997266 5.895679 -0.532322 O 0.591330 2.017608 7.750254 -0.552126 O 2.786379 -3.698821 7.913807 -0.544523 O 2.063619 -2.735936 6.046632 -0.527504 O 4.227052 -0.997187 5.895679 -0.532330 O 4.906980 -2.017504 7.750254 -0.552118 O 7.102029 3.698927 7.913807 -0.544535 O 6.379269 2.736017 6.046632 -0.527489 O 8.408360 5.529165 6.219393 -0.532327 O 7.728432 4.508823 4.364818 -0.552121 O 5.533383 10.225252 4.201265 -0.544526 O 6.256143 9.262367 6.068440 -0.527502 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 4.597571 -3.859636 7.141835 0.744540 64.148850 0.12050659E+04 0.34122651E+05 13.984598 12.163918 1.073005 2.243894 0.993045 42.994935 108.321024 0.469793 0.460434 -1.111801 0.028822 -0.034192 0.069554 0.082689 0.054625 -0.106899 0.133654 0.002531 -0.337934 -0.235670 0.106097 0.129573 15.804537 18.667740 -0.613720 0.185126 16.411707 -0.872569 12.334163 0.000762 2 Cu 8.037841 2.666700 4.973237 0.744514 64.149509 0.12050805E+04 0.34123227E+05 13.984829 12.164106 1.073078 2.243914 0.993044 42.995198 108.322554 0.469782 0.460443 -1.111794 -0.028826 -0.034189 -0.069556 0.082692 -0.054640 -0.106898 -0.133681 0.002549 -0.337959 -0.235698 0.106111 0.129587 15.804806 18.668115 0.613708 0.185036 16.412036 0.872587 12.334267 0.001842 3 Cu 3.722191 -2.666633 4.973237 0.744543 64.148749 0.12050634E+04 0.34122554E+05 13.984568 12.163893 1.073008 2.243896 0.993045 42.994880 108.320790 0.469794 0.460433 -1.111802 -0.028822 0.034191 -0.069554 0.082689 0.054624 -0.106897 0.133652 0.002530 -0.337928 -0.235666 0.106095 0.129571 15.804504 18.667700 -0.613714 0.185121 16.411675 -0.872563 12.334136 -0.000763 4 Cu 0.281921 3.859731 7.141835 0.744537 64.149517 0.12050801E+04 0.34123120E+05 13.984595 12.163909 1.073148 2.243939 0.993044 42.995181 108.321408 0.469798 0.460428 -1.111806 0.028822 0.034186 0.069552 0.082686 -0.054624 -0.106871 -0.133651 0.002551 -0.337880 -0.235641 0.106084 0.129558 15.804534 18.667784 0.613687 0.185023 16.411752 0.872557 12.334065 -0.001788 5 H 2.253264 6.000358 4.780607 0.141535 0.919591 0.69789346E+01 0.67153721E+02 1.648098 1.608625 -1.043164 2.387661 0.995667 3.642080 10.569702 0.457798 1.390438 -0.684663 -0.022964 -0.014397 0.012394 0.029803 0.000756 -0.001634 0.003884 0.011400 -0.009590 -0.007742 0.000192 0.007550 1.669701 2.100180 0.148353 -0.235671 1.571913 -0.062787 1.337010 0.000000 6 H 3.112926 6.314919 3.472180 0.125615 1.127214 0.90916383E+01 0.90269811E+02 1.666138 1.663254 -0.849379 2.463111 0.999065 3.280238 8.632266 0.540629 1.141055 -0.744787 0.006461 -0.000610 -0.024592 0.025434 -0.000478 -0.003019 -0.000256 -0.003450 0.018584 -0.005660 -0.001309 0.006970 1.642301 1.400006 -0.034905 0.010899 1.569655 -0.077346 1.957244 0.000001 7 H 4.941606 5.145403 4.322658 0.098990 1.072585 0.82632827E+01 0.81724920E+02 1.728931 1.675595 -0.814127 2.478128 0.997199 3.600243 10.093343 0.486057 1.274139 -0.710199 0.028240 0.004009 -0.016600 0.033002 0.001485 -0.005108 -0.002784 0.004633 -0.009267 -0.006403 -0.001020 0.007423 1.752620 2.268445 0.122163 -0.298713 1.535228 -0.000013 1.454187 0.000002 8 H 4.208735 4.952233 5.735275 0.100552 0.982626 0.79533970E+01 0.78879553E+02 1.698041 1.697709 -1.196953 2.301041 0.993432 3.888241 11.364994 0.454453 1.358955 -0.690277 -0.001000 -0.003218 0.032834 0.033006 -0.003369 0.006535 -0.001306 -0.003424 0.025989 -0.009603 -0.001966 0.011570 1.688127 1.500719 -0.007054 0.132804 1.578637 -0.075062 1.985024 0.000001 9 H 4.058774 2.959077 4.451077 0.145114 0.916828 0.68753405E+01 0.65988447E+02 1.652288 1.602750 -1.069144 2.378549 0.995304 3.644288 10.603747 0.455474 1.401098 -0.682545 0.023365 -0.015728 0.008103 0.029308 -0.004138 0.001320 -0.001061 -0.006171 -0.024001 -0.008207 -0.001092 0.009299 1.680834 1.745520 -0.408830 0.054126 1.889768 -0.051061 1.407214 0.000000 10 H 3.326912 3.759199 3.273492 0.124547 1.214198 0.99996515E+01 0.10261465E+03 1.810365 1.791223 -0.966558 2.405206 0.997966 3.518527 9.699972 0.496062 1.203222 -0.728255 -0.004106 0.008878 -0.022148 0.024212 0.005408 0.004033 -0.004058 -0.001803 0.020589 -0.010760 0.002021 0.008739 1.801160 1.550169 -0.004717 -0.002302 1.609120 0.131225 2.244192 -0.000001 11 H 5.993474 6.572087 7.891758 0.099137 0.998934 0.72043839E+01 0.69738669E+02 1.720666 1.622575 -1.138434 2.339118 0.995012 3.708647 10.725816 0.461727 1.370390 -0.688509 -0.011481 -0.028268 -0.037637 0.048451 -0.001446 0.007538 0.010757 -0.017362 0.009394 -0.015397 -0.001220 0.016617 1.763922 1.562436 0.137782 0.274689 1.708824 0.392043 2.020506 0.000001 12 H 7.591534 5.739335 9.352836 0.127893 1.104674 0.83814359E+01 0.84363169E+02 1.838327 1.748899 -1.515821 2.162653 0.992124 3.894438 11.530834 0.444661 1.368492 -0.687912 0.010703 -0.032537 -0.004196 0.034508 -0.006161 0.008382 -0.002442 -0.015686 0.010160 -0.014663 0.002531 0.012132 1.867247 1.744876 -0.363763 -0.008421 2.202262 0.263940 1.654604 0.000000 13 H 7.476570 -3.811313 11.339707 0.124599 1.126557 0.84417897E+01 0.82542101E+02 1.676566 1.615834 -0.897574 2.451022 0.998877 3.253228 8.585248 0.540101 1.159819 -0.739381 0.011704 0.020106 0.024336 0.033667 -0.005845 0.012918 0.007185 -0.016305 -0.003369 -0.020480 0.007894 0.012586 1.681753 1.455125 0.095712 0.178400 1.613957 0.273972 1.976177 0.000000 14 H 5.893504 -3.068624 9.832592 0.091088 1.266735 0.93409209E+01 0.93836860E+02 1.823897 1.703409 -1.001837 2.386592 0.998136 3.459684 9.306986 0.523411 1.164876 -0.737296 -0.015180 0.044318 0.003256 0.046959 -0.003831 0.008084 0.014344 -0.011616 -0.011850 -0.018821 0.001314 0.017507 1.862964 1.617188 -0.390048 0.044304 2.378234 -0.133478 1.593468 0.000000 15 H 0.647612 6.198801 11.099829 0.106774 1.064631 0.83467765E+01 0.84335858E+02 1.827816 1.763954 -1.466250 2.161482 0.991121 4.185524 12.614907 0.433636 1.397936 -0.680946 0.009065 -0.022482 -0.011780 0.026951 -0.001737 -0.002015 0.004610 -0.004662 -0.000118 -0.003915 -0.002762 0.006677 1.863373 2.043808 -0.419341 -0.300480 1.679568 0.235371 1.866743 0.000000 16 H 0.612876 -5.454644 11.880040 0.113542 1.140518 0.93700895E+01 0.95224347E+02 1.783157 1.772034 -0.816759 2.478688 0.998045 3.543100 9.930242 0.479590 1.256700 -0.715685 0.011625 0.022722 0.013137 0.028705 0.006710 -0.000124 0.002373 -0.010397 -0.000344 -0.008593 -0.000428 0.009021 1.783673 1.921297 0.233069 0.242292 1.698439 0.123210 1.731284 0.000000 17 H 1.750848 -0.525975 7.334465 0.141543 0.919495 0.69779380E+01 0.67141292E+02 1.647948 1.608483 -1.042978 2.387751 0.995671 3.641752 10.568299 0.457832 1.390391 -0.684673 0.022964 -0.014399 -0.012394 0.029804 -0.000757 -0.001640 -0.003882 0.011397 -0.009578 -0.007739 0.000191 0.007548 1.669545 2.099968 -0.148335 -0.235641 1.571765 0.062780 1.336903 0.000000 18 H 0.891186 -0.211396 8.642892 0.125617 1.127233 0.90917884E+01 0.90271295E+02 1.666126 1.663241 -0.849461 2.463078 0.999065 3.280236 8.632142 0.540646 1.141018 -0.744796 -0.006452 -0.000601 0.024585 0.025425 0.000470 -0.003022 0.000255 -0.003453 0.018599 -0.005663 -0.001312 0.006975 1.642289 1.399992 0.034905 0.010905 1.569642 0.077349 1.957234 0.000002 19 H 7.693806 -1.380924 7.792414 0.098992 1.072555 0.82630140E+01 0.81721564E+02 1.728897 1.675567 -0.814107 2.478137 0.997200 3.600197 10.093157 0.486062 1.274138 -0.710200 -0.028240 0.004012 0.016603 0.033004 -0.001486 -0.005107 0.002784 0.004632 -0.009278 -0.006404 -0.001018 0.007423 1.752584 2.268384 -0.122168 -0.298695 1.535209 0.000014 1.454160 0.000001 20 H 8.426677 -1.574113 6.379797 0.100636 0.982374 0.79510381E+01 0.78852583E+02 1.697967 1.697638 -1.197875 2.300731 0.993424 3.887995 11.365087 0.454377 1.359245 -0.690220 0.001007 -0.003206 -0.032803 0.032975 0.003370 0.006536 0.001309 -0.003438 0.025968 -0.009606 -0.001959 0.011566 1.688052 1.500660 0.007051 0.132789 1.578574 0.075059 1.984922 0.000002 21 H -0.054662 -3.567252 7.663995 0.145113 0.916861 0.68756558E+01 0.65992295E+02 1.652331 1.602788 -1.069250 2.378496 0.995303 3.644381 10.604118 0.455468 1.401101 -0.682543 -0.023363 -0.015726 -0.008103 0.029305 0.004138 0.001320 0.001057 -0.006167 -0.024003 -0.008207 -0.001090 0.009298 1.680878 1.745567 0.408851 0.054125 1.889825 0.051063 1.407242 -0.000001 22 H 0.677200 -2.767113 8.841580 0.124523 1.214228 0.99999632E+01 0.10261848E+03 1.810390 1.791247 -0.966642 2.405169 0.997964 3.518552 9.700020 0.496061 1.203216 -0.728257 0.004101 0.008878 0.022149 0.024212 -0.005411 0.004032 0.004057 -0.001801 0.020594 -0.010762 0.002023 0.008740 1.801184 1.550185 0.004715 -0.002301 1.609136 -0.131220 2.244232 -0.000001 23 H 6.641938 0.045713 4.223314 0.099185 0.998780 0.72029809E+01 0.69721010E+02 1.720424 1.622369 -1.138104 2.339280 0.995022 3.708158 10.723745 0.461781 1.370308 -0.688526 0.011492 -0.028258 0.037624 0.048437 0.001447 0.007534 -0.010761 -0.017358 0.009401 -0.015394 -0.001225 0.016619 1.763664 1.562232 -0.137744 0.274617 1.708574 -0.391935 2.020186 -0.000000 24 H 5.043878 -0.787059 2.762236 0.127891 1.104670 0.83813961E+01 0.84363100E+02 1.838367 1.748928 -1.515791 2.162670 0.992124 3.894471 11.531147 0.444643 1.368545 -0.687902 -0.010703 -0.032538 0.004194 0.034509 0.006162 0.008382 0.002439 -0.015684 0.010158 -0.014663 0.002532 0.012130 1.867291 1.744907 0.363783 -0.008427 2.202332 -0.263958 1.654633 0.000000 25 H 5.158842 2.714967 0.775365 0.124621 1.126359 0.84399728E+01 0.82520050E+02 1.676384 1.615673 -0.897436 2.451105 0.998880 3.252979 8.584421 0.540120 1.159838 -0.739377 -0.011688 0.020093 -0.024344 0.033660 0.005836 0.012914 -0.007179 -0.016300 -0.003375 -0.020469 0.007889 0.012581 1.681567 1.454989 -0.095686 0.178360 1.613782 -0.273903 1.975928 0.000000 26 H 6.741908 3.457675 2.282480 0.091081 1.266775 0.93412237E+01 0.93840455E+02 1.823918 1.703421 -1.001866 2.386574 0.998136 3.459727 9.307062 0.523417 1.164854 -0.737301 0.015183 0.044321 -0.003251 0.046962 0.003831 0.008085 -0.014343 -0.011617 -0.011844 -0.018819 0.001313 0.017506 1.862987 1.617201 0.390060 0.044302 2.378283 0.133475 1.593477 0.000000 27 H 3.356500 -0.327616 1.015243 0.106775 1.064615 0.83466270E+01 0.84334001E+02 1.827802 1.763941 -1.466222 2.161490 0.991124 4.185498 12.614818 0.433637 1.397940 -0.680945 -0.009066 -0.022482 0.011775 0.026950 0.001736 -0.002013 -0.004610 -0.004669 -0.000122 -0.003915 -0.002762 0.006677 1.863358 2.043794 0.419330 -0.300476 1.679550 -0.235364 1.866730 0.000000 28 H 3.391236 1.071628 0.235032 0.113546 1.140416 0.93689634E+01 0.95209706E+02 1.783022 1.771904 -0.816785 2.478681 0.998045 3.542951 9.929543 0.479619 1.256666 -0.715693 -0.011625 0.022721 -0.013133 0.028703 -0.006713 -0.000121 -0.002374 -0.010394 -0.000337 -0.008595 -0.000428 0.009022 1.783537 1.921142 -0.233035 0.242259 1.698314 -0.123199 1.731153 -0.000000 29 H 6.066498 0.526073 7.334465 0.141535 0.919590 0.69789207E+01 0.67153555E+02 1.648097 1.608624 -1.043162 2.387662 0.995667 3.642076 10.569688 0.457798 1.390439 -0.684663 0.022964 0.014397 -0.012394 0.029804 0.000756 -0.001634 0.003884 0.011400 -0.009589 -0.007742 0.000192 0.007550 1.669700 2.100178 0.148353 -0.235670 1.571912 -0.062787 1.337009 0.000001 30 H 5.206836 0.211512 8.642892 0.125615 1.127216 0.90916587E+01 0.90270057E+02 1.666139 1.663255 -0.849380 2.463110 0.999065 3.280242 8.632276 0.540629 1.141053 -0.744787 -0.006461 0.000610 0.024592 0.025434 -0.000478 -0.003019 -0.000256 -0.003451 0.018584 -0.005661 -0.001309 0.006970 1.642302 1.400006 -0.034905 0.010900 1.569656 -0.077346 1.957245 0.000000 31 H 3.378156 1.381028 7.792414 0.098989 1.072589 0.82633177E+01 0.81725350E+02 1.728935 1.675599 -0.814127 2.478127 0.997199 3.600250 10.093367 0.486057 1.274139 -0.710199 -0.028240 -0.004009 0.016600 0.033001 0.001485 -0.005107 -0.002784 0.004633 -0.009267 -0.006403 -0.001020 0.007422 1.752624 2.268450 0.122164 -0.298714 1.535231 -0.000013 1.454189 -0.000001 32 H 4.111027 1.574198 6.379797 0.100552 0.982622 0.79533553E+01 0.78879049E+02 1.698039 1.697706 -1.196952 2.301042 0.993432 3.888231 11.364964 0.454453 1.358958 -0.690277 0.001000 0.003217 -0.032834 0.033006 -0.003369 0.006535 -0.001306 -0.003424 0.025989 -0.009603 -0.001966 0.011570 1.688124 1.500716 -0.007054 0.132803 1.578634 -0.075062 1.985021 0.000000 33 H 4.260988 3.567354 7.663995 0.145113 0.916830 0.68753617E+01 0.65988703E+02 1.652291 1.602752 -1.069147 2.378547 0.995304 3.644295 10.603773 0.455474 1.401098 -0.682545 -0.023365 0.015728 -0.008103 0.029308 -0.004138 0.001320 -0.001061 -0.006172 -0.024001 -0.008207 -0.001092 0.009299 1.680837 1.745523 -0.408831 0.054126 1.889771 -0.051062 1.407216 0.000001 34 H 4.992850 2.767232 8.841580 0.124546 1.214202 0.99996992E+01 0.10261528E+03 1.810371 1.791229 -0.966572 2.405200 0.997966 3.518534 9.700004 0.496060 1.203224 -0.728255 0.004106 -0.008878 0.022149 0.024213 0.005408 0.004032 -0.004058 -0.001803 0.020590 -0.010760 0.002020 0.008739 1.801166 1.550174 -0.004717 -0.002302 1.609125 0.131226 2.244200 0.000003 35 H 2.326288 -0.045656 4.223314 0.099137 0.998932 0.72043700E+01 0.69738490E+02 1.720663 1.622573 -1.138431 2.339120 0.995013 3.708641 10.725790 0.461728 1.370389 -0.688509 0.011481 0.028268 0.037637 0.048451 -0.001446 0.007538 0.010757 -0.017362 0.009394 -0.015397 -0.001219 0.016616 1.763919 1.562434 0.137782 0.274688 1.708821 0.392042 2.020503 0.000001 36 H 0.728228 0.787096 2.762236 0.127893 1.104669 0.83813853E+01 0.84362521E+02 1.838321 1.748893 -1.515818 2.162655 0.992124 3.894424 11.530778 0.444662 1.368492 -0.687912 -0.010703 0.032537 0.004197 0.034508 -0.006161 0.008382 -0.002442 -0.015686 0.010160 -0.014663 0.002531 0.012132 1.867241 1.744871 -0.363761 -0.008421 2.202254 0.263938 1.654599 0.000000 37 H 0.843192 10.337744 0.775365 0.124599 1.126561 0.84418250E+01 0.82542544E+02 1.676571 1.615838 -0.897577 2.451021 0.998877 3.253234 8.585273 0.540100 1.159820 -0.739381 -0.011704 -0.020106 -0.024336 0.033667 -0.005846 0.012918 0.007185 -0.016305 -0.003369 -0.020480 0.007894 0.012586 1.681757 1.455129 0.095712 0.178401 1.613961 0.273973 1.976183 -0.000000 38 H 2.426258 9.595055 2.282480 0.091088 1.266734 0.93409164E+01 0.93836812E+02 1.823898 1.703409 -1.001837 2.386592 0.998136 3.459683 9.306986 0.523411 1.164877 -0.737296 0.015180 -0.044318 -0.003255 0.046959 -0.003831 0.008084 0.014344 -0.011615 -0.011850 -0.018821 0.001314 0.017507 1.862964 1.617189 -0.390048 0.044304 2.378235 -0.133478 1.593468 -0.000000 39 H 7.672150 0.327630 1.015243 0.106774 1.064630 0.83467697E+01 0.84335771E+02 1.827816 1.763954 -1.466250 2.161482 0.991121 4.185522 12.614899 0.433636 1.397936 -0.680946 -0.009065 0.022482 0.011780 0.026951 -0.001737 -0.002015 0.004610 -0.004662 -0.000118 -0.003915 -0.002762 0.006677 1.863372 2.043807 -0.419341 -0.300480 1.679567 0.235371 1.866742 0.000000 40 H 7.706886 11.981075 0.235032 0.113542 1.140519 0.93700984E+01 0.95224460E+02 1.783158 1.772035 -0.816759 2.478688 0.998045 3.543102 9.930249 0.479590 1.256700 -0.715685 -0.011625 -0.022722 -0.013137 0.028705 0.006710 -0.000124 0.002373 -0.010397 -0.000344 -0.008593 -0.000428 0.009021 1.783674 1.921298 0.233069 0.242292 1.698439 0.123210 1.731285 0.000000 41 H 6.568914 7.052406 4.780607 0.141543 0.919495 0.69779401E+01 0.67141325E+02 1.647948 1.608484 -1.042980 2.387750 0.995671 3.641754 10.568310 0.457832 1.390392 -0.684673 -0.022964 0.014399 0.012394 0.029804 -0.000757 -0.001640 -0.003882 0.011397 -0.009579 -0.007739 0.000191 0.007548 1.669546 2.099969 -0.148335 -0.235641 1.571766 0.062780 1.336904 0.000001 42 H 7.428576 6.737827 3.472180 0.125618 1.127229 0.90917491E+01 0.90270799E+02 1.666122 1.663237 -0.849450 2.463083 0.999065 3.280231 8.632121 0.540647 1.141017 -0.744796 0.006452 0.000600 -0.024585 0.025425 0.000471 -0.003022 0.000255 -0.003454 0.018598 -0.005663 -0.001312 0.006975 1.642285 1.399989 0.034904 0.010905 1.569638 0.077349 1.957228 -0.000001 43 H 0.625956 7.907355 4.322658 0.098992 1.072554 0.82629989E+01 0.81721378E+02 1.728896 1.675566 -0.814107 2.478137 0.997200 3.600195 10.093150 0.486062 1.274138 -0.710200 0.028240 -0.004012 -0.016603 0.033004 -0.001486 -0.005107 0.002784 0.004632 -0.009278 -0.006404 -0.001018 0.007423 1.752583 2.268381 -0.122168 -0.298695 1.535208 0.000014 1.454159 -0.000000 44 H -0.106915 8.100544 5.735275 0.100635 0.982380 0.79511090E+01 0.78853467E+02 1.697974 1.697645 -1.197884 2.300725 0.993424 3.888015 11.365161 0.454376 1.359244 -0.690220 -0.001007 0.003206 0.032803 0.032975 0.003371 0.006536 0.001309 -0.003438 0.025968 -0.009606 -0.001960 0.011566 1.688059 1.500666 0.007051 0.132790 1.578581 0.075060 1.984930 -0.000001 45 H 8.374424 10.093683 4.451077 0.145114 0.916859 0.68756418E+01 0.65992124E+02 1.652329 1.602787 -1.069249 2.378496 0.995303 3.644376 10.604099 0.455468 1.401101 -0.682544 0.023363 0.015726 0.008103 0.029305 0.004138 0.001320 0.001057 -0.006167 -0.024003 -0.008207 -0.001090 0.009298 1.680876 1.745565 0.408850 0.054125 1.889822 0.051062 1.407240 0.000001 46 H 7.642562 9.293544 3.273492 0.124523 1.214228 0.99999582E+01 0.10261843E+03 1.810390 1.791247 -0.966642 2.405169 0.997964 3.518551 9.700020 0.496061 1.203217 -0.728257 -0.004101 -0.008878 -0.022149 0.024212 -0.005411 0.004032 0.004057 -0.001801 0.020594 -0.010762 0.002023 0.008740 1.801185 1.550185 0.004715 -0.002301 1.609136 -0.131220 2.244232 0.000001 47 H 1.677824 6.480718 7.891758 0.099186 0.998780 0.72029831E+01 0.69721045E+02 1.720425 1.622369 -1.138105 2.339279 0.995022 3.708160 10.723756 0.461781 1.370309 -0.688526 -0.011492 0.028258 -0.037624 0.048437 0.001447 0.007534 -0.010761 -0.017358 0.009401 -0.015394 -0.001225 0.016619 1.763665 1.562233 -0.137744 0.274617 1.708574 -0.391936 2.020187 0.000001 48 H 3.275884 7.313490 9.352836 0.127891 1.104670 0.83814009E+01 0.84363158E+02 1.838367 1.748929 -1.515791 2.162670 0.992124 3.894472 11.531150 0.444643 1.368544 -0.687902 0.010703 0.032538 -0.004193 0.034509 0.006162 0.008382 0.002439 -0.015684 0.010157 -0.014663 0.002532 0.012130 1.867291 1.744908 0.363783 -0.008427 2.202332 -0.263958 1.654633 0.000000 49 H 3.160920 3.811464 11.339707 0.124621 1.126356 0.84399480E+01 0.82519750E+02 1.676382 1.615671 -0.897434 2.451106 0.998880 3.252974 8.584406 0.540120 1.159839 -0.739377 0.011688 -0.020093 0.024345 0.033660 0.005836 0.012914 -0.007179 -0.016300 -0.003375 -0.020469 0.007889 0.012581 1.681565 1.454988 -0.095686 0.178359 1.613780 -0.273903 1.975926 0.000000 50 H 1.577854 3.068756 9.832592 0.091081 1.266780 0.93412666E+01 0.93841012E+02 1.823923 1.703426 -1.001869 2.386572 0.998136 3.459734 9.307093 0.523416 1.164856 -0.737301 -0.015183 -0.044321 0.003251 0.046962 0.003831 0.008085 -0.014343 -0.011617 -0.011844 -0.018819 0.001313 0.017506 1.862993 1.617206 0.390062 0.044302 2.378292 0.133475 1.593482 0.000000 51 H 4.963262 6.854047 11.099829 0.106776 1.064615 0.83466215E+01 0.84333936E+02 1.827801 1.763941 -1.466221 2.161490 0.991124 4.185497 12.614817 0.433637 1.397940 -0.680945 0.009066 0.022482 -0.011775 0.026950 0.001736 -0.002013 -0.004610 -0.004669 -0.000122 -0.003915 -0.002762 0.006677 1.863357 2.043794 0.419329 -0.300476 1.679549 -0.235364 1.866729 0.000000 52 H 4.928526 5.454803 11.880040 0.113546 1.140415 0.93689574E+01 0.95209631E+02 1.783021 1.771903 -0.816786 2.478680 0.998045 3.542950 9.929540 0.479619 1.256667 -0.715692 0.011625 -0.022721 0.013133 0.028703 -0.006712 -0.000121 -0.002374 -0.010394 -0.000337 -0.008595 -0.000428 0.009022 1.783536 1.921142 -0.233035 0.242259 1.698314 -0.123199 1.731153 0.000000 53 C 3.603790 7.515778 5.059739 0.656231 20.188640 0.23625275E+03 0.48385233E+04 6.973083 5.537490 -0.027111 2.063704 0.999797 21.636601 60.872829 0.614455 0.486721 -1.008757 0.007222 0.025423 0.015688 0.030735 -0.018797 -0.064236 -0.000020 0.116894 -0.078500 -0.062543 -0.042724 0.105267 7.906052 5.032031 0.749485 1.508156 12.230803 0.036377 6.455323 0.000002 54 C 3.165323 6.203978 4.455439 -0.320098 30.904276 0.47348734E+03 0.11370615E+05 8.562948 7.157659 -0.084973 1.955792 0.997949 30.519276 88.645878 0.628587 0.405756 -1.071232 0.054145 -0.065312 0.027388 0.089149 -0.008367 -0.008362 -0.005348 -0.019966 0.017286 -0.019625 0.007757 0.011867 9.711267 7.643683 -0.017603 0.177101 15.471101 0.918216 6.019017 0.000000 55 C 4.061256 5.012269 4.757346 -0.125773 26.732626 0.42961215E+03 0.10139023E+05 7.973766 6.988938 -0.177893 1.936813 0.999070 29.265076 86.190924 0.608709 0.426361 -1.050760 -0.091742 -0.009089 -0.048813 0.104317 -0.012532 0.008618 0.003925 -0.055490 -0.088219 -0.034116 -0.011087 0.045203 8.781411 8.443514 0.200287 0.184440 12.213750 0.644903 5.686969 0.000004 56 C 3.440604 3.706995 4.256267 -0.323347 30.171592 0.48475562E+03 0.11726166E+05 8.422107 7.256923 -0.146168 1.935487 0.996916 30.856436 90.361125 0.621526 0.407393 -1.068667 0.026596 0.077799 0.038168 0.090647 0.013621 0.019806 0.001190 -0.033321 -0.024780 -0.032045 0.004284 0.027761 9.291177 10.657380 1.453404 -1.133063 10.321685 1.102209 6.894465 0.000001 57 C 2.095817 3.417230 4.895216 0.652789 19.448936 0.23588266E+03 0.48348050E+04 6.810681 5.551330 -0.016265 2.066848 0.999742 21.720185 61.370683 0.609949 0.489925 -1.005905 -0.024486 -0.002967 0.012350 0.027584 -0.033646 0.024322 -0.043987 -0.114904 -0.113184 -0.063080 -0.039470 0.102550 7.545814 10.154599 2.402247 -0.695720 5.746041 1.330955 6.736801 -0.000000 58 C 6.293589 7.120305 8.606547 0.101096 26.270955 0.35676012E+03 0.80417629E+04 7.910415 6.488062 -0.031111 2.011527 0.998501 26.506224 76.425858 0.614110 0.442471 -1.040510 0.005812 0.043425 0.008308 0.044593 0.024615 -0.031713 -0.000733 -0.005404 0.016087 -0.041142 0.001296 0.039846 8.716465 8.154377 -2.025883 3.130253 8.895188 0.038629 9.099830 0.000001 59 C 7.250016 6.616477 9.476167 -0.192562 32.674064 0.46962733E+03 0.11293409E+05 8.957514 7.298145 -0.024550 1.972400 0.997635 30.091916 88.446870 0.598868 0.425307 -1.055089 -0.004915 0.000181 -0.016848 0.017551 0.000425 -0.011268 -0.016968 -0.009773 0.005185 -0.019386 -0.002929 0.022315 10.002583 9.524976 -2.111697 4.037274 8.693980 0.899134 11.788793 0.000001 60 C 7.703005 -5.653054 10.522667 0.176422 29.705491 0.38606220E+03 0.88004354E+04 8.572475 6.699401 -0.083611 2.001595 0.999468 25.425724 71.700352 0.616330 0.435959 -1.053305 0.018123 -0.009536 0.025828 0.032962 0.000801 0.003318 -0.023253 0.017449 0.031265 -0.028189 0.003419 0.024770 10.085478 9.253067 -2.660475 5.093296 8.458455 -1.294325 12.544914 -0.000001 61 C 7.183826 -4.384331 10.640425 -0.222161 31.414892 0.45730754E+03 0.10863051E+05 8.526881 7.078341 0.253502 2.046281 0.999652 30.006657 86.061584 0.627591 0.410852 -1.070251 -0.001301 0.007946 -0.007574 0.011054 0.012421 0.013741 0.006660 -0.014526 0.049613 -0.024709 -0.001335 0.026044 9.251714 8.226219 -2.440624 3.405040 9.131522 -1.167807 10.397402 0.000001 62 C 6.236865 -3.949682 9.738337 0.085537 25.871134 0.33881844E+03 0.75032063E+04 7.641986 6.193619 0.250093 2.090971 0.999830 26.262989 73.884444 0.651438 0.424574 -1.056384 0.003836 -0.031399 -0.043329 0.053647 0.008308 -0.031434 -0.001914 -0.012719 -0.028125 -0.037540 0.008273 0.029267 8.372082 7.266717 -1.745947 3.203748 8.469231 -0.879044 9.380297 0.000000 63 C 0.052046 -6.194734 11.536456 -0.230436 30.226096 0.45359749E+03 0.10850708E+05 8.602336 7.116530 -0.267776 1.901614 0.997050 30.418453 90.174344 0.611535 0.418694 -1.055612 -0.078102 -0.021529 0.046286 0.093305 0.014091 -0.002405 -0.010299 -0.046307 0.052606 -0.035876 0.007365 0.028511 10.064406 9.836063 -1.405554 1.981451 6.576436 -2.581602 13.780720 0.000000 64 C 0.400322 0.989442 7.055333 0.656233 20.189024 0.23625865E+03 0.48386706E+04 6.973161 5.537562 -0.027013 2.063731 0.999797 21.636739 60.873243 0.614451 0.486722 -1.008757 -0.007233 0.025434 -0.015701 0.030752 0.018810 -0.064227 0.000016 0.116909 -0.078509 -0.062542 -0.042728 0.105270 7.906135 5.032084 -0.749455 1.508167 12.230942 -0.036384 6.455380 0.000001 65 C 0.838789 -0.322350 7.659633 -0.320103 30.903039 0.47346396E+03 0.11369838E+05 8.562505 7.157328 -0.084610 1.955908 0.997951 30.518200 88.639985 0.628626 0.405738 -1.071251 -0.054139 -0.065299 -0.027394 0.089137 0.008362 -0.008381 0.005329 -0.019969 0.017269 -0.019629 0.007780 0.011849 9.710720 7.643253 0.017601 0.177097 15.470121 -0.918177 6.018785 -0.000001 66 C -0.057144 -1.514064 7.357726 -0.125849 26.734806 0.42965700E+03 0.10140324E+05 7.974092 6.989224 -0.177846 1.936808 0.999071 29.266282 86.194905 0.608708 0.426351 -1.050768 0.091773 -0.009078 0.048924 0.104395 0.012550 0.008606 -0.003898 -0.055495 -0.088410 -0.034147 -0.011095 0.045243 8.781782 8.443804 -0.200412 0.184453 12.214427 -0.644967 5.687115 -0.000001 67 C 0.563508 -2.819331 7.858805 -0.323316 30.170532 0.48473224E+03 0.11725447E+05 8.421854 7.256704 -0.146025 1.935537 0.996918 30.855750 90.358227 0.621542 0.407388 -1.068671 -0.026576 0.077823 -0.038134 0.090647 -0.013614 0.019814 -0.001184 -0.033318 -0.024722 -0.032049 0.004303 0.027746 9.290887 10.657032 -1.453386 -1.133006 10.321343 -1.102110 6.894286 0.000000 68 C 1.908295 -3.109105 7.219856 0.652774 19.449163 0.23588507E+03 0.48348550E+04 6.810653 5.551302 -0.016325 2.066825 0.999741 21.720286 61.370480 0.609962 0.489915 -1.005913 0.024479 -0.002972 -0.012355 0.027581 0.033656 0.024316 0.043984 -0.114913 -0.113222 -0.063080 -0.039479 0.102560 7.545781 10.154566 -2.402240 -0.695723 5.745954 -1.330919 6.736822 -0.000000 69 C 6.341823 0.593921 3.508525 0.101028 26.272878 0.35679631E+03 0.80428100E+04 7.910972 6.488555 -0.031253 2.011467 0.998500 26.507498 76.431486 0.614061 0.442494 -1.040493 -0.005864 0.043447 -0.008367 0.044632 -0.024582 -0.031741 0.000755 -0.005376 0.016070 -0.041125 0.001260 0.039865 8.717074 8.155003 2.026212 3.130431 8.895862 -0.038412 9.100357 0.000000 70 C 5.385396 0.090081 2.638905 -0.192559 32.672302 0.46959612E+03 0.11292437E+05 8.957040 7.297771 -0.024246 1.972499 0.997637 30.090949 88.442269 0.598902 0.425292 -1.055102 0.004926 0.000158 0.016855 0.017561 -0.000419 -0.011280 0.016966 -0.009749 0.005222 -0.019393 -0.002921 0.022314 10.002020 9.524373 2.111662 4.036902 8.693681 -0.899087 11.788006 0.000001 71 C 4.932407 0.873236 1.592405 0.176443 29.704799 0.38605115E+03 0.88001357E+04 8.572390 6.699338 -0.083588 2.001607 0.999469 25.425486 71.699886 0.616327 0.435964 -1.053301 -0.018153 -0.009571 -0.025813 0.032976 -0.000817 0.003337 0.023279 0.017484 0.031334 -0.028230 0.003426 0.024804 10.085354 9.252935 2.660478 5.093185 8.458413 1.294341 12.544714 -0.000001 72 C 5.451586 2.141958 1.474647 -0.222237 31.418809 0.45738387E+03 0.10865375E+05 8.527790 7.079106 0.253308 2.046196 0.999652 30.009089 86.072090 0.627531 0.410873 -1.070232 0.001250 0.007934 0.007579 0.011043 -0.012422 0.013742 -0.006653 -0.014571 0.049572 -0.024721 -0.001313 0.026034 9.252711 8.227110 2.441029 3.405379 9.132552 1.168171 10.398472 0.000001 73 C 6.398547 2.576619 2.376735 0.085567 25.869751 0.33879515E+03 0.75025642E+04 7.641726 6.193411 0.250056 2.090971 0.999830 26.262148 73.881537 0.651448 0.424574 -1.056383 -0.003865 -0.031407 0.043260 0.053598 -0.008297 -0.031440 0.001953 -0.012739 -0.028092 -0.037541 0.008260 0.029281 8.371782 7.266418 1.745930 3.203550 8.469064 0.879002 9.379865 0.000000 74 C 3.952066 0.331542 0.578616 -0.230457 30.227086 0.45361545E+03 0.10851244E+05 8.602553 7.116696 -0.267981 1.901554 0.997050 30.418959 90.176254 0.611525 0.418697 -1.055610 0.078088 -0.021536 -0.046291 0.093297 -0.014086 -0.002410 0.010304 -0.046351 0.052487 -0.035872 0.007355 0.028517 10.064673 9.836296 1.405678 1.981499 6.576622 2.581791 13.781100 0.000001 75 C 4.715972 -0.989347 7.055333 0.656231 20.188644 0.23625281E+03 0.48385246E+04 6.973083 5.537491 -0.027111 2.063704 0.999797 21.636601 60.872824 0.614455 0.486721 -1.008757 -0.007222 -0.025424 -0.015688 0.030735 -0.018797 -0.064236 -0.000021 0.116893 -0.078500 -0.062544 -0.042723 0.105267 7.906053 5.032031 0.749484 1.508155 12.230805 0.036378 6.455323 0.000000 76 C 5.154439 0.322453 7.659633 -0.320097 30.904265 0.47348714E+03 0.11370609E+05 8.562946 7.157657 -0.084972 1.955793 0.997949 30.519267 88.645844 0.628587 0.405756 -1.071232 -0.054145 0.065312 -0.027389 0.089149 -0.008367 -0.008362 -0.005347 -0.019966 0.017289 -0.019625 0.007758 0.011867 9.711265 7.643680 -0.017604 0.177100 15.471097 0.918218 6.019017 0.000003 77 C 4.258506 1.514162 7.357726 -0.125772 26.732602 0.42961159E+03 0.10139005E+05 7.973758 6.988931 -0.177891 1.936814 0.999070 29.265051 86.190814 0.608709 0.426360 -1.050760 0.091743 0.009088 0.048813 0.104317 -0.012532 0.008618 0.003925 -0.055490 -0.088217 -0.034115 -0.011088 0.045203 8.781402 8.443507 0.200287 0.184439 12.213737 0.644903 5.686963 -0.000001 78 C 4.879158 2.819436 7.858805 -0.323347 30.171609 0.48475594E+03 0.11726176E+05 8.422110 7.256925 -0.146172 1.935485 0.996916 30.856460 90.361229 0.621526 0.407393 -1.068667 -0.026597 -0.077799 -0.038168 0.090647 0.013620 0.019804 0.001190 -0.033322 -0.024776 -0.032043 0.004284 0.027759 9.291180 10.657383 1.453404 -1.133063 10.321688 1.102208 6.894468 0.000000 79 C 6.223945 3.109201 7.219856 0.652789 19.448978 0.23588324E+03 0.48348200E+04 6.810691 5.551337 -0.016265 2.066848 0.999742 21.720212 61.370785 0.609949 0.489925 -1.005905 0.024487 0.002967 -0.012349 0.027585 -0.033646 0.024324 -0.043988 -0.114903 -0.113189 -0.063083 -0.039468 0.102551 7.545824 10.154612 2.402249 -0.695726 5.746047 1.330957 6.736813 0.000003 80 C 2.026173 -0.593874 3.508525 0.101097 26.270905 0.35675931E+03 0.80417390E+04 7.910402 6.488053 -0.031104 2.011529 0.998501 26.506181 76.425672 0.614111 0.442471 -1.040510 -0.005813 -0.043425 -0.008308 0.044593 0.024615 -0.031714 -0.000733 -0.005404 0.016086 -0.041142 0.001295 0.039847 8.716451 8.154362 -2.025877 3.130246 8.895174 0.038631 9.099815 0.000002 81 C 1.069746 -0.090046 2.638905 -0.192561 32.674003 0.46962632E+03 0.11293378E+05 8.957502 7.298137 -0.024547 1.972402 0.997635 30.091867 88.446665 0.598869 0.425307 -1.055089 0.004915 -0.000181 0.016848 0.017551 0.000425 -0.011268 -0.016968 -0.009772 0.005185 -0.019386 -0.002929 0.022315 10.002569 9.524961 -2.111692 4.037267 8.693968 0.899135 11.788777 0.000000 82 C 0.616757 -0.873215 1.592405 0.176422 29.705496 0.38606229E+03 0.88004379E+04 8.572475 6.699401 -0.083610 2.001595 0.999468 25.425726 71.700354 0.616330 0.435959 -1.053305 -0.018124 0.009536 -0.025828 0.032962 0.000801 0.003318 -0.023253 0.017449 0.031265 -0.028189 0.003419 0.024770 10.085478 9.253067 -2.660476 5.093295 8.458456 -1.294326 12.544912 0.000001 83 C 1.135936 10.910762 1.474647 -0.222161 31.414916 0.45730791E+03 0.10863062E+05 8.526885 7.078343 0.253502 2.046281 0.999652 30.006677 86.061659 0.627591 0.410852 -1.070251 0.001301 -0.007946 0.007574 0.011054 0.012420 0.013741 0.006660 -0.014526 0.049613 -0.024709 -0.001335 0.026044 9.251719 8.226223 -2.440625 3.405043 9.131525 -1.167808 10.397408 -0.000000 84 C 2.082897 10.476113 2.376735 0.085537 25.871138 0.33881848E+03 0.75032071E+04 7.641986 6.193618 0.250095 2.090972 0.999830 26.262990 73.884439 0.651438 0.424574 -1.056384 -0.003836 0.031399 0.043329 0.053647 0.008308 -0.031434 -0.001914 -0.012719 -0.028126 -0.037540 0.008273 0.029267 8.372082 7.266718 -1.745947 3.203750 8.469229 -0.879046 9.380299 0.000000 85 C 8.267716 -0.331535 0.578616 -0.230436 30.226088 0.45359735E+03 0.10850705E+05 8.602336 7.116530 -0.267777 1.901613 0.997050 30.418449 90.174337 0.611535 0.418695 -1.055612 0.078102 0.021529 -0.046286 0.093305 0.014091 -0.002405 -0.010300 -0.046308 0.052606 -0.035877 0.007365 0.028512 10.064406 9.836062 -1.405555 1.981450 6.576437 -2.581602 13.780719 0.000000 86 C 7.919440 5.536989 5.059739 0.656233 20.189005 0.23625839E+03 0.48386641E+04 6.973157 5.537559 -0.027013 2.063731 0.999797 21.636732 60.873221 0.614451 0.486722 -1.008757 0.007234 -0.025433 0.015702 0.030752 0.018810 -0.064226 0.000015 0.116911 -0.078504 -0.062539 -0.042730 0.105270 7.906132 5.032081 -0.749454 1.508164 12.230941 -0.036380 6.455375 0.000002 87 C 7.480973 6.848781 4.455439 -0.320103 30.903071 0.47346461E+03 0.11369858E+05 8.562512 7.157333 -0.084611 1.955907 0.997951 30.518220 88.640065 0.628626 0.405739 -1.071251 0.054140 0.065298 0.027394 0.089137 0.008362 -0.008382 0.005331 -0.019971 0.017266 -0.019630 0.007780 0.011850 9.710729 7.643260 0.017601 0.177098 15.470140 -0.918177 6.018787 0.000001 88 C 8.376906 8.040495 4.757346 -0.125849 26.734846 0.42965786E+03 0.10140351E+05 7.974103 6.989233 -0.177853 1.936805 0.999071 29.266330 86.195118 0.608707 0.426351 -1.050768 -0.091773 0.009078 -0.048925 0.104395 0.012551 0.008606 -0.003897 -0.055494 -0.088411 -0.034147 -0.011096 0.045243 8.781795 8.443814 -0.200412 0.184455 12.214445 -0.644970 5.687125 0.000002 89 C 7.756254 9.345762 4.256267 -0.323316 30.170518 0.48473191E+03 0.11725437E+05 8.421854 7.256703 -0.146027 1.935537 0.996917 30.855738 90.358196 0.621542 0.407388 -1.068671 0.026576 -0.077823 0.038134 0.090647 -0.013614 0.019814 -0.001185 -0.033318 -0.024724 -0.032049 0.004303 0.027747 9.290887 10.657030 -1.453388 -1.133004 10.321343 -1.102113 6.894287 0.000001 90 C 6.411467 9.635536 4.895216 0.652775 19.449155 0.23588495E+03 0.48348520E+04 6.810651 5.551301 -0.016325 2.066825 0.999741 21.720281 61.370466 0.609962 0.489915 -1.005913 -0.024478 0.002972 0.012356 0.027581 0.033656 0.024316 0.043984 -0.114913 -0.113221 -0.063080 -0.039480 0.102559 7.545779 10.154562 -2.402240 -0.695723 5.745954 -1.330919 6.736821 0.000002 91 C 1.977939 5.932510 8.606547 0.101028 26.272905 0.35679675E+03 0.80428235E+04 7.910979 6.488561 -0.031257 2.011466 0.998500 26.507524 76.431606 0.614061 0.442494 -1.040493 0.005864 -0.043447 0.008367 0.044632 -0.024582 -0.031741 0.000755 -0.005377 0.016069 -0.041126 0.001260 0.039865 8.717081 8.155011 2.026212 3.130434 8.895868 -0.038413 9.100365 0.000002 92 C 2.934366 6.436350 9.476167 -0.192559 32.672294 0.46959593E+03 0.11292431E+05 8.957040 7.297771 -0.024249 1.972499 0.997637 30.090944 88.442264 0.598902 0.425292 -1.055102 -0.004926 -0.000158 -0.016854 0.017560 -0.000419 -0.011280 0.016966 -0.009749 0.005223 -0.019393 -0.002921 0.022315 10.002020 9.524375 2.111663 4.036903 8.693679 -0.899085 11.788004 0.000000 93 C 3.387355 5.653195 10.522667 0.176444 29.704785 0.38605094E+03 0.88001298E+04 8.572388 6.699337 -0.083589 2.001607 0.999469 25.425475 71.699854 0.616327 0.435964 -1.053301 0.018153 0.009571 0.025813 0.032976 -0.000817 0.003337 0.023279 0.017484 0.031334 -0.028230 0.003426 0.024804 10.085353 9.252934 2.660477 5.093184 8.458411 1.294341 12.544713 0.000002 94 C 2.868176 4.384473 10.640425 -0.222236 31.418735 0.45738254E+03 0.10865335E+05 8.527778 7.079097 0.253310 2.046198 0.999652 30.009033 86.071886 0.627531 0.410873 -1.070232 -0.001250 -0.007934 -0.007578 0.011043 -0.012423 0.013742 -0.006653 -0.014570 0.049571 -0.024720 -0.001313 0.026033 9.252697 8.227098 2.441025 3.405372 9.132538 1.168169 10.398454 0.000000 95 C 1.921215 3.949812 9.738337 0.085568 25.869724 0.33879470E+03 0.75025524E+04 7.641722 6.193408 0.250058 2.090971 0.999830 26.262135 73.881509 0.651448 0.424575 -1.056383 0.003865 0.031407 -0.043260 0.053598 -0.008298 -0.031440 0.001952 -0.012739 -0.028092 -0.037541 0.008260 0.029281 8.371776 7.266412 1.745930 3.203543 8.469064 0.878999 9.379853 0.000002 96 C 4.367696 6.194889 11.536456 -0.230457 30.227086 0.45361547E+03 0.10851245E+05 8.602552 7.116696 -0.267980 1.901554 0.997050 30.418957 90.176244 0.611525 0.418697 -1.055610 -0.078088 0.021536 0.046291 0.093297 -0.014085 -0.002410 0.010304 -0.046351 0.052487 -0.035872 0.007356 0.028516 10.064672 9.836295 1.405678 1.981498 6.576621 2.581790 13.781101 0.000000 97 N 5.778456 -4.707137 8.734725 -0.245151 35.935637 0.54222463E+03 0.13243390E+05 9.130904 7.589181 0.022515 2.033598 0.997910 28.129560 77.953298 0.629570 0.398329 -1.094618 0.126350 -0.043666 0.087429 0.159734 0.024088 -0.054976 0.036696 -0.096878 -0.004305 -0.095659 0.026992 0.068666 10.110616 8.592380 -1.943001 3.306620 10.949682 -0.684946 10.789788 0.000000 98 N 6.856956 1.819177 3.380347 -0.245101 35.933607 0.54218781E+03 0.13242254E+05 9.130527 7.588892 0.022471 2.033595 0.997910 28.128654 77.949852 0.629587 0.398326 -1.094622 -0.126363 -0.043658 -0.087430 0.159743 -0.024103 -0.054969 -0.036718 -0.096888 -0.004324 -0.095668 0.026980 0.068688 10.110173 8.592004 1.942917 3.306439 10.949215 0.684903 10.789301 -0.000001 99 N 2.541306 -1.819132 3.380347 -0.245151 35.935608 0.54222412E+03 0.13243374E+05 9.130898 7.589177 0.022515 2.033598 0.997910 28.129542 77.953220 0.629571 0.398329 -1.094618 -0.126349 0.043666 -0.087429 0.159733 0.024088 -0.054976 0.036696 -0.096878 -0.004305 -0.095659 0.026992 0.068667 10.110609 8.592374 -1.942998 3.306617 10.949673 -0.684944 10.789781 0.000000 100 N 1.462806 4.707254 8.734725 -0.245103 35.933730 0.54219011E+03 0.13242325E+05 9.130550 7.588911 0.022462 2.033591 0.997910 28.128717 77.950096 0.629586 0.398326 -1.094621 0.126363 0.043658 0.087431 0.159743 -0.024103 -0.054969 -0.036718 -0.096887 -0.004324 -0.095668 0.026980 0.068688 10.110197 8.592024 1.942920 3.306446 10.949243 0.684904 10.789326 0.000002 101 O 4.092710 7.523618 6.219393 -0.532327 34.008162 0.59780399E+03 0.14740500E+05 8.273870 7.590256 0.274183 2.143832 0.995820 27.510068 72.966557 0.687333 0.361398 -1.138383 -0.004248 0.017173 -0.003379 0.018011 0.011489 0.008696 0.041267 0.097577 0.091904 -0.080089 0.026476 0.053613 8.537676 7.232181 1.003994 2.434643 8.555321 1.222877 9.825527 0.000058 102 O 3.412782 8.543935 4.364818 -0.552122 36.969963 0.55806306E+03 0.13553834E+05 8.827622 7.307588 0.249806 2.117777 0.998178 28.013465 74.239190 0.702799 0.358836 -1.138063 0.009417 0.016929 0.018736 0.026950 -0.019878 -0.041988 -0.047783 -0.021757 -0.172039 -0.095883 0.036499 0.059384 10.059950 6.490274 -0.846694 0.870335 16.624071 -3.400329 7.065505 -0.000059 103 O 1.217733 2.827504 4.201265 -0.544531 34.318512 0.53484696E+03 0.12846149E+05 8.366370 7.141830 0.441449 2.185666 0.998382 27.666213 72.790239 0.713086 0.357619 -1.139612 -0.011922 -0.001462 0.022489 0.025496 0.008860 0.042143 -0.010488 -0.005264 -0.194454 -0.082302 0.034646 0.047656 9.261761 12.495929 3.336437 1.514368 8.286987 2.462634 7.002367 0.000150 104 O 1.940493 3.790414 6.068440 -0.527495 35.272625 0.61772012E+03 0.15384168E+05 8.541679 7.764978 0.109872 2.089819 0.995613 27.692909 74.247617 0.671899 0.366033 -1.132750 -0.000984 -0.011512 -0.001900 0.011709 -0.039573 -0.031130 -0.014432 -0.071177 0.074882 -0.077222 0.036425 0.040797 8.940977 9.428953 0.023746 -2.474853 6.637145 1.676121 10.756832 -0.000119 105 O -0.088598 0.997266 5.895679 -0.532322 34.006927 0.59777583E+03 0.14739617E+05 8.273630 7.590049 0.274291 2.143867 0.995822 27.509545 72.964466 0.687347 0.361395 -1.138386 0.004245 0.017179 0.003371 0.018014 -0.011500 0.008694 -0.041282 0.097581 0.091921 -0.080104 0.026478 0.053626 8.537417 7.231978 -1.003925 2.434521 8.555066 -1.222805 9.825206 0.000130 106 O 0.591330 2.017608 7.750254 -0.552126 36.969217 0.55805113E+03 0.13553445E+05 8.827413 7.307442 0.249801 2.117772 0.998176 28.013391 74.238248 0.702817 0.358829 -1.138070 -0.009429 0.016934 -0.018731 0.026954 0.019870 -0.041994 0.047789 -0.021730 -0.172021 -0.095885 0.036512 0.059374 10.059688 6.490154 0.846672 0.870280 16.623623 3.400153 7.065288 -0.000136 107 O 2.786379 -3.698821 7.913807 -0.544523 34.318497 0.53484615E+03 0.12846126E+05 8.366365 7.141830 0.441410 2.185653 0.998381 27.666215 72.790245 0.713085 0.357620 -1.139612 0.011923 -0.001447 -0.022493 0.025498 -0.008856 0.042152 0.010477 -0.005271 -0.194474 -0.082311 0.034650 0.047661 9.261749 12.495916 -3.336405 1.514398 8.286929 -2.462641 7.002401 0.000064 108 O 2.063619 -2.735936 6.046632 -0.527504 35.272177 0.61770744E+03 0.15383742E+05 8.541511 7.764826 0.110164 2.089900 0.995616 27.692833 74.246646 0.671916 0.366026 -1.132757 0.000982 -0.011519 0.001899 0.011715 0.039588 -0.031121 0.014439 -0.071196 0.074902 -0.077237 0.036424 0.040812 8.940792 9.428701 -0.023757 -2.474779 6.636939 -1.676056 10.756736 -0.000049 109 O 4.227052 -0.997187 5.895679 -0.532330 34.008177 0.59780433E+03 0.14740511E+05 8.273876 7.590260 0.274184 2.143832 0.995820 27.510073 72.966592 0.687333 0.361398 -1.138382 0.004249 -0.017173 0.003378 0.018010 0.011489 0.008696 0.041267 0.097577 0.091902 -0.080089 0.026476 0.053613 8.537682 7.232185 1.003996 2.434644 8.555329 1.222879 9.825532 -0.000055 110 O 4.906980 -2.017504 7.750254 -0.552118 36.969886 0.55806166E+03 0.13553790E+05 8.827604 7.307575 0.249807 2.117778 0.998178 28.013445 74.239083 0.702800 0.358836 -1.138063 -0.009417 -0.016929 -0.018737 0.026951 -0.019878 -0.041988 -0.047783 -0.021758 -0.172039 -0.095883 0.036498 0.059385 10.059930 6.490262 -0.846693 0.870332 16.624036 -3.400322 7.065492 0.000061 111 O 7.102029 3.698927 7.913807 -0.544535 34.318745 0.53485148E+03 0.12846277E+05 8.366372 7.141833 0.441454 2.185665 0.998382 27.666423 72.790694 0.713090 0.357616 -1.139615 0.011920 0.001463 -0.022484 0.025490 0.008860 0.042158 -0.010488 -0.005282 -0.194463 -0.082315 0.034656 0.047660 9.261762 12.495928 3.336437 1.514367 8.286991 2.462635 7.002369 -0.000148 112 O 6.379269 2.736017 6.046632 -0.527489 35.272253 0.61771205E+03 0.15383926E+05 8.541648 7.764949 0.109871 2.089820 0.995613 27.692711 74.247119 0.671897 0.366035 -1.132747 0.000993 0.011515 0.001900 0.011713 -0.039570 -0.031135 -0.014433 -0.071159 0.074863 -0.077215 0.036425 0.040790 8.940944 9.428914 0.023742 -2.474849 6.637121 1.676115 10.756798 0.000121 113 O 8.408360 5.529165 6.219393 -0.532327 34.007294 0.59778380E+03 0.14739854E+05 8.273658 7.590075 0.274293 2.143866 0.995822 27.509760 72.964993 0.687350 0.361393 -1.138388 -0.004246 -0.017171 -0.003369 0.018006 -0.011496 0.008694 -0.041277 0.097604 0.091944 -0.080113 0.026486 0.053627 8.537447 7.232003 -1.003928 2.434529 8.555101 -1.222807 9.825237 -0.000128 114 O 7.728432 4.508823 4.364818 -0.552121 36.968979 0.55804662E+03 0.13553317E+05 8.827411 7.307439 0.249798 2.117773 0.998177 28.013196 74.237834 0.702813 0.358832 -1.138067 0.009433 -0.016939 0.018738 0.026963 0.019864 -0.041989 0.047777 -0.021743 -0.172019 -0.095873 0.036503 0.059370 10.059688 6.490152 0.846671 0.870279 16.623626 3.400155 7.065286 0.000139 115 O 5.533383 10.225252 4.201265 -0.544526 34.318558 0.53484730E+03 0.12846161E+05 8.366380 7.141842 0.441408 2.185652 0.998381 27.666228 72.790327 0.713084 0.357620 -1.139611 -0.011922 0.001447 0.022492 0.025497 -0.008855 0.042151 0.010477 -0.005272 -0.194474 -0.082310 0.034650 0.047660 9.261766 12.495939 -3.336412 1.514400 8.286945 -2.462646 7.002413 -0.000062 116 O 6.256143 9.262367 6.068440 -0.527502 35.272154 0.61770693E+03 0.15383725E+05 8.541505 7.764821 0.110162 2.089900 0.995616 27.692822 74.246596 0.671917 0.366026 -1.132757 -0.000983 0.011519 -0.001899 0.011716 0.039588 -0.031121 0.014439 -0.071196 0.074903 -0.077237 0.036425 0.040812 8.940786 9.428693 -0.023758 -2.474777 6.636935 -1.676056 10.756730 0.000051 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000124 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= 26924 The rms potential error without charges in kcal/mol is= 2.55100 The rms potential error with partial charges in kcal/mol is= 0.37261 The RRMSE value at monopole order= 0.14606 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.37792 The RRMSE value at monopole order with cloud penetration is= 0.14814 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.21724 The RRMSE value at dipole order= 0.08516 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.21474 The RRMSE value at dipole order with cloud penetration= 0.08418 ****************************************************** 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.