140 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 5.328700 0.000000 0.000000 }, { 2.664338 18.693484 0.000000 }, { 2.664273 0.000004 18.693493 }] Zn 8.885055 18.481689 8.246448 0.910339 Zn 3.556305 0.211799 10.447045 0.911220 Zn 4.436669 8.246257 0.211797 0.911680 Zn 4.436593 10.447231 18.481696 0.911895 H 7.827293 12.608756 6.327747 0.125978 H 6.785518 16.199775 9.197199 0.140259 H 5.024380 14.816458 10.221602 0.121047 H 6.147150 11.225439 7.490483 0.112906 H 4.525088 11.021680 9.077560 0.098166 H 4.712667 16.870871 5.826762 0.113551 H 3.909616 12.827471 10.401060 0.099887 H 4.759564 12.599409 5.555706 0.114179 H 5.497598 11.567529 3.570457 0.119521 H 4.212845 15.954889 3.538678 0.126856 H 5.367582 15.151069 1.785229 0.122654 H 7.827273 6.084732 12.365746 0.125869 H 6.785526 2.493713 9.496294 0.140685 H 5.024394 3.877030 8.471891 0.121142 H 6.147137 7.468049 11.203010 0.113359 H 4.525088 7.671808 9.615933 0.098172 H 4.712648 1.822617 12.866731 0.113775 H 3.909629 5.866017 8.292433 0.100447 H 4.759537 6.094079 13.137787 0.114565 H 5.497553 7.125959 15.123036 0.119571 H 4.212806 2.738599 15.154815 0.126769 H 5.367528 3.542419 16.908264 0.122479 H 5.494393 6.327746 6.084732 0.124658 H 6.536167 9.197195 2.493712 0.141058 H 2.968596 10.221598 3.877030 0.121125 H 7.174526 7.490481 7.468050 0.113128 H 3.467881 9.077557 7.671810 0.097353 H 3.280336 5.826759 1.822616 0.113691 H 4.083352 10.401056 5.866018 0.099438 H 3.233426 5.555705 6.094079 0.112735 H 2.495399 3.570457 7.125960 0.120209 H 3.780166 3.538677 2.738597 0.127614 H 2.625435 1.785228 3.542417 0.123319 H 5.494363 12.365742 12.608761 0.124434 H 6.536111 9.496293 16.199781 0.139838 H 8.297252 8.471890 14.816463 0.120976 H 7.174508 11.203007 11.225443 0.115047 H 3.467866 9.615931 11.021683 0.099074 H 8.608970 12.866729 16.870877 0.114049 H 4.083325 8.292432 12.827475 0.098574 H 8.562095 13.137783 12.599414 0.114220 H 7.824073 15.123031 11.567533 0.119723 H 9.108804 15.154811 15.954896 0.124983 H 7.954077 16.908260 15.151076 0.123275 C 4.404675 14.392488 4.730575 0.192784 C 7.607215 13.321726 6.881449 -0.255836 C 8.236534 14.541102 6.749660 0.103044 C 6.315530 14.259952 8.755471 0.080185 C 6.627796 13.187133 7.872952 0.088379 C 6.986946 15.485497 8.634711 -0.217694 C 7.962102 15.602892 7.651807 0.148459 C 5.267904 14.102366 9.675752 -0.138215 C 5.934000 11.952615 8.030725 -0.163831 C 4.961508 11.836716 8.972877 -0.099723 C 4.115319 16.312309 6.270171 0.167408 C 4.601817 12.915330 9.786044 -0.103889 C 4.801131 13.085440 4.763102 -0.184936 C 5.416072 13.157783 2.502498 -0.027899 C 5.280719 12.472293 3.570457 -0.081767 C 4.550685 15.089381 3.574196 -0.174278 C 5.136847 14.607089 2.504928 -0.084234 C 5.877543 12.586323 1.216946 0.631358 C 4.404643 4.301000 13.962918 0.195049 C 7.607200 5.371762 11.812044 -0.254864 C 2.907820 4.152386 11.943833 0.104540 C 6.315531 4.433536 9.938022 0.077771 C 6.627789 5.506355 10.820541 0.087953 C 6.986948 3.207991 10.058782 -0.216831 C 2.633396 3.090596 11.041686 0.147536 C 5.267913 4.591122 9.017741 -0.137475 C 5.933992 6.740873 10.662768 -0.164750 C 4.961508 6.856772 9.720616 -0.098811 C 4.115302 2.381179 12.423322 0.169886 C 4.601825 5.778158 8.907449 -0.105053 C 4.801098 5.608048 13.930391 -0.186043 C 5.416020 5.535705 16.190995 -0.028397 C 5.280675 6.221195 15.123036 -0.080429 C 4.550645 3.604107 15.119297 -0.175860 C 5.136797 4.086399 16.188565 -0.083082 C 5.877480 6.107165 17.476547 0.626936 C 3.588326 4.730574 4.300999 0.194277 C 5.714471 6.881446 5.371762 -0.252676 C 5.085157 6.749657 4.152386 0.104184 C 7.006151 8.755468 4.433536 0.079672 C 6.693885 7.872949 5.506355 0.085854 C 6.334740 8.634708 3.207990 -0.218068 C 5.359589 7.651804 3.090595 0.147877 C 2.725072 9.675748 4.591122 -0.138471 C 7.387677 8.030722 6.740874 -0.164742 C 3.031463 8.972874 6.856773 -0.097397 C 3.877681 6.270169 2.381177 0.170759 C 3.391155 9.786040 5.778159 -0.103304 C 3.191865 4.763101 5.608048 -0.182096 C 2.576935 2.502498 5.535704 -0.027474 C 2.712280 3.570457 6.221194 -0.082949 C 3.442323 3.574195 3.604105 -0.178764 C 2.856165 2.504928 4.086398 -0.082575 C 2.115468 1.216947 6.107164 0.628089 C 8.916978 13.962914 14.392494 0.194322 C 5.714435 11.812042 13.321731 -0.252664 C 5.085111 11.943831 14.541107 0.102362 C 7.006110 9.938020 14.259957 0.079829 C 6.693852 10.820539 13.187138 0.087407 C 6.334688 10.058780 15.485503 -0.215644 C 5.359535 11.041684 15.602898 0.148843 C 8.053733 9.017740 14.102371 -0.138263 C 7.387654 10.662766 11.952619 -0.168713 C 8.360142 9.720614 11.836720 -0.099612 C 9.206320 12.423319 16.312316 0.168758 C 3.391126 8.907448 12.915334 -0.101846 C 8.520528 13.930387 13.085445 -0.185274 C 7.905595 16.190990 13.157789 -0.027259 C 8.040947 15.123031 12.472299 -0.081548 C 8.770968 15.119293 15.089388 -0.172235 C 8.184813 16.188560 14.607095 -0.085540 C 7.444131 17.476541 12.586329 0.628286 N 3.429511 16.673094 7.306539 -0.313084 N 3.865405 15.029562 5.902283 -0.051397 N 3.429503 2.020394 11.386954 -0.315157 N 3.865384 3.663926 12.791210 -0.054233 N 4.563486 7.306536 2.020393 -0.316234 N 4.127592 5.902281 3.663925 -0.053699 N 4.563423 11.386952 16.673100 -0.316614 N 4.127541 12.791207 15.029568 -0.051953 O 4.496321 0.414997 8.788933 -0.661590 O 6.073108 11.414802 1.103851 -0.512799 O 6.298514 13.134042 0.246754 -0.546487 O 4.496305 18.278491 9.904560 -0.661721 O 6.073042 7.278686 17.589642 -0.511053 O 6.298444 5.559446 18.446739 -0.544096 O 8.825312 8.788932 18.278497 -0.661898 O 1.919900 1.103852 7.278685 -0.511304 O 1.694504 0.246755 5.559445 -0.544330 O 3.496685 9.904556 0.414996 -0.662100 O 7.248572 17.589636 11.414808 -0.512400 O 7.023161 18.446733 13.134048 -0.544141 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 Zn 8.885055 18.481689 8.246448 0.910339 88.929309 0.18488386E+04 0.58912457E+05 16.493886 14.245402 0.198820 1.920712 0.998240 46.903457 129.966354 0.466999 0.411606 -1.130823 -0.002269 0.062105 0.031150 0.069516 -0.010753 -0.003155 -0.042323 0.039794 0.042865 -0.055191 0.014132 0.041059 18.918254 18.268228 2.876222 -1.607778 23.755369 1.095750 14.731167 0.117121 2 Zn 3.556305 0.211799 10.447045 0.911220 88.789091 0.18447584E+04 0.58746727E+05 16.473569 14.226983 0.199535 1.921490 0.998236 46.858940 129.780042 0.467460 0.411450 -1.130992 -0.002828 -0.061788 -0.031285 0.069315 0.010564 0.003763 -0.042434 0.039837 0.042564 -0.055343 0.014368 0.040975 18.896306 18.245644 -2.874875 1.606933 23.731338 1.092400 14.711936 0.117066 3 Zn 4.436669 8.246257 0.211797 0.911680 88.779441 0.18444132E+04 0.58731575E+05 16.471862 14.225133 0.205093 1.922898 0.998242 46.851626 129.745006 0.467527 0.411420 -1.131040 0.002232 0.031866 -0.061781 0.069551 0.002956 -0.010484 0.042221 -0.001638 -0.081067 -0.054977 0.013971 0.041007 18.895616 18.237834 1.606805 2.875818 14.711391 -1.095608 23.737622 0.117024 4 Zn 4.436593 10.447231 18.481696 0.911895 88.785475 0.18446135E+04 0.58743009E+05 16.476685 14.229102 0.198203 1.920947 0.998273 46.851233 129.774493 0.467277 0.411605 -1.130846 0.002646 -0.031425 0.062019 0.069576 -0.003168 0.010632 0.042887 -0.001917 -0.081262 -0.055633 0.013949 0.041684 18.901354 18.241412 -1.606595 -2.878551 14.716242 -1.095292 23.746407 0.116949 5 H 7.827293 12.608756 6.327747 0.125978 0.955290 0.70969736E+01 0.68966536E+02 1.713688 1.644119 -1.356871 2.240412 0.993143 3.845749 11.425691 0.441282 1.428316 -0.676231 0.005590 -0.025425 -0.016943 0.031060 0.006544 -0.007836 0.003582 -0.006664 -0.007214 -0.013047 0.004327 0.008720 1.743260 1.603839 -0.080625 -0.192088 1.934661 0.381932 1.691279 0.000015 6 H 6.785518 16.199775 9.197199 0.140259 0.910218 0.64716074E+01 0.61765441E+02 1.691809 1.594193 -1.440698 2.210623 0.992785 3.827664 11.456488 0.435784 1.472655 -0.667717 -0.008789 0.026167 0.020068 0.034127 0.004002 -0.011256 0.002817 -0.000589 -0.010209 -0.013907 0.003165 0.010742 1.740701 1.488574 -0.073142 -0.125358 2.027613 0.399919 1.705917 -0.000389 7 H 5.024380 14.816458 10.221602 0.121047 0.930544 0.68462662E+01 0.65238090E+02 1.626965 1.572920 -0.980421 2.423220 0.997563 3.501072 9.948916 0.474316 1.355160 -0.692495 -0.010570 0.031254 0.020114 0.038641 0.004364 -0.009829 0.007976 -0.009382 -0.010551 -0.016449 0.005464 0.010986 1.637669 1.512768 -0.110867 -0.190956 1.766850 0.294694 1.633389 0.000106 8 H 6.147150 11.225439 7.490483 0.112906 0.960139 0.69182141E+01 0.66188575E+02 1.665857 1.582876 -1.000899 2.402659 0.997312 3.608616 10.322083 0.471396 1.358099 -0.691154 0.006488 -0.028303 -0.021391 0.036066 0.009678 -0.010352 0.006260 -0.011440 -0.000955 -0.018938 0.007519 0.011419 1.702521 1.501168 -0.075552 -0.110989 1.944064 0.392807 1.662329 0.000002 9 H 4.525088 11.021680 9.077560 0.098166 0.978747 0.68155805E+01 0.64385625E+02 1.634206 1.529470 -0.760847 2.506680 0.999568 3.458646 9.547877 0.503744 1.287095 -0.706782 -0.016764 -0.029704 0.003505 0.034288 0.005431 -0.013080 0.006288 -0.011404 -0.013517 -0.019570 0.008993 0.010577 1.702741 1.614497 0.443235 -0.095954 2.043780 -0.093594 1.449945 0.000004 10 H 4.712667 16.870871 5.826762 0.113551 1.193395 0.84319647E+01 0.84062809E+02 1.873059 1.707252 -1.080981 2.366977 0.997331 3.595434 10.218086 0.473951 1.296276 -0.705068 0.032765 0.036828 -0.020456 0.053369 0.009277 -0.008408 0.004966 0.016625 -0.005256 -0.016291 0.000813 0.015478 1.978139 1.903987 0.547286 -0.313328 2.411883 -0.260538 1.618546 -0.000067 11 H 3.909616 12.827471 10.401060 0.099887 0.955695 0.66032838E+01 0.62482838E+02 1.665837 1.548147 -0.936840 2.427109 0.997384 3.624940 10.332756 0.475565 1.361117 -0.690341 -0.029069 -0.001649 0.021651 0.036284 0.003234 -0.015027 0.007415 -0.004415 -0.016076 -0.020179 0.006586 0.013593 1.749547 1.941565 0.123234 -0.548635 1.395258 -0.094754 1.911819 -0.000007 12 H 4.759564 12.599409 5.555706 0.114179 0.915321 0.66989047E+01 0.64209677E+02 1.667918 1.599043 -1.300947 2.260180 0.993375 3.852216 11.392104 0.446439 1.431356 -0.675407 0.000671 -0.018832 0.027480 0.033321 -0.008924 -0.005985 -0.000981 -0.016196 0.009296 -0.015464 0.004597 0.010867 1.689425 1.455317 0.029458 -0.061650 1.603710 -0.261049 2.009248 0.000001 13 H 5.497598 11.567529 3.570457 0.119521 0.911782 0.64749486E+01 0.61170145E+02 1.632983 1.549044 -1.060734 2.380140 0.996660 3.612569 10.400748 0.466531 1.389704 -0.684500 0.008060 -0.034126 -0.002120 0.035129 -0.003917 -0.002479 -0.003346 -0.016804 -0.001389 -0.010106 -0.000128 0.010234 1.652962 1.382577 -0.197931 -0.065649 2.135286 0.034074 1.441022 0.000349 14 H 4.212845 15.954889 3.538678 0.126856 1.103553 0.80570296E+01 0.78098850E+02 1.683015 1.599388 -0.813814 2.502137 0.999524 3.188341 8.459465 0.530729 1.190595 -0.732371 -0.015438 0.030199 -0.009783 0.035299 -0.009426 -0.006603 -0.008477 -0.011906 0.010043 -0.017623 0.004912 0.012712 1.691704 1.425049 -0.299972 -0.068058 2.162425 0.096170 1.487637 0.000057 15 H 5.367582 15.151069 1.785229 0.122654 1.228659 0.90290406E+01 0.89681843E+02 1.773773 1.668302 -1.033522 2.395791 0.997834 3.284042 8.703434 0.533463 1.155950 -0.740817 0.012001 0.030949 -0.025412 0.041805 -0.000362 -0.005771 -0.011807 -0.027384 -0.014960 -0.016225 -0.005361 0.021586 1.787377 1.465438 0.101735 -0.285695 1.691806 -0.332400 2.204888 0.000481 16 H 7.827273 6.084732 12.365746 0.125869 0.954581 0.70899745E+01 0.68882136E+02 1.713022 1.643469 -1.353846 2.241675 0.993132 3.843711 11.418608 0.441301 1.428596 -0.676192 0.005544 0.025779 0.016824 0.031279 -0.006567 0.007765 0.003411 -0.006263 -0.006629 -0.012837 0.004197 0.008640 1.742554 1.603097 0.080720 0.191984 1.933950 0.381875 1.690616 0.000014 17 H 6.785526 2.493713 9.496294 0.140685 0.912265 0.64927331E+01 0.62050501E+02 1.697679 1.599313 -1.459249 2.202496 0.992613 3.841136 11.524511 0.433828 1.477307 -0.666837 -0.008923 -0.025513 -0.020224 0.033757 -0.004141 0.011267 0.002731 -0.000782 -0.010150 -0.013954 0.003200 0.010754 1.746929 1.493274 0.073598 0.126168 2.035616 0.402412 1.711898 -0.000386 18 H 5.024394 3.877030 8.471891 0.121142 0.931769 0.68552823E+01 0.65325424E+02 1.626110 1.572110 -0.972070 2.426083 0.997688 3.500253 9.936718 0.475420 1.351984 -0.693114 -0.010558 -0.031281 -0.019545 0.038367 -0.004249 0.010188 0.008354 -0.009499 -0.010108 -0.016879 0.005435 0.011444 1.636771 1.511900 0.110805 0.190807 1.765895 0.294485 1.632518 0.000107 19 H 6.147137 7.468049 11.203010 0.113359 0.957079 0.68925830E+01 0.65899879E+02 1.664424 1.581637 -1.001482 2.403100 0.997228 3.604986 10.317343 0.470696 1.361015 -0.690598 0.006434 0.027988 0.021227 0.035712 -0.009636 0.010577 0.006343 -0.011299 -0.001210 -0.019101 0.007717 0.011384 1.700996 1.500066 0.075408 0.110805 1.942040 0.392185 1.660883 0.000002 20 H 4.525088 7.671808 9.615933 0.098172 0.978490 0.68144141E+01 0.64388193E+02 1.635724 1.530740 -0.765475 2.504731 0.999471 3.460673 9.562406 0.502716 1.289453 -0.706279 -0.016825 0.029722 -0.003362 0.034319 -0.005384 0.013163 0.006054 -0.011245 -0.013751 -0.019525 0.009158 0.010367 1.704401 1.616035 -0.444046 0.096048 2.046045 -0.093679 1.451124 0.000005 21 H 4.712648 1.822617 12.866731 0.113775 1.194917 0.84460145E+01 0.84270614E+02 1.877930 1.711183 -1.102702 2.358976 0.997132 3.598728 10.244532 0.472182 1.300086 -0.704278 0.032814 -0.036478 0.020369 0.053126 -0.009368 0.008334 0.004930 0.016322 -0.005673 -0.016221 0.000798 0.015423 1.983589 1.909205 -0.549922 0.314752 2.419265 -0.261790 1.622298 -0.000067 22 H 3.909629 5.866017 8.292433 0.100447 0.955123 0.65971196E+01 0.62383944E+02 1.662239 1.545187 -0.925793 2.431300 0.997606 3.618023 10.295669 0.477253 1.357185 -0.691128 -0.028969 0.001794 -0.021921 0.036373 -0.003265 0.015011 0.007447 -0.004714 -0.016399 -0.020266 0.006758 0.013508 1.745508 1.936643 -0.122724 0.546289 1.392712 -0.094307 1.907169 -0.000006 23 H 4.759537 6.094079 13.137787 0.114565 0.914001 0.66870341E+01 0.64061736E+02 1.665723 1.597209 -1.300653 2.260891 0.993481 3.847711 11.372417 0.446910 1.430609 -0.675556 0.000413 0.018735 -0.027107 0.032954 0.009009 0.005766 -0.001130 -0.016329 0.010172 -0.015589 0.004844 0.010745 1.687108 1.453789 -0.029402 0.061508 1.601798 -0.260069 2.005737 0.000001 24 H 5.497553 7.125959 15.123036 0.119571 0.912106 0.64822222E+01 0.61309784E+02 1.639349 1.554526 -1.090730 2.367960 0.996283 3.624997 10.472521 0.463230 1.397988 -0.682885 0.008248 0.034348 0.001829 0.035372 0.003658 0.002601 -0.003067 -0.016201 -0.001133 -0.009814 0.000107 0.009707 1.659542 1.387163 0.199433 0.066034 2.145611 0.034278 1.445852 0.000349 25 H 4.212806 2.738599 15.154815 0.126769 1.101959 0.80432366E+01 0.77932830E+02 1.681585 1.598188 -0.814355 2.501918 0.999527 3.186346 8.452798 0.530836 1.190847 -0.732322 -0.015463 -0.030029 0.009769 0.035161 0.009274 0.006664 -0.008600 -0.012074 0.009378 -0.017586 0.004768 0.012818 1.690207 1.424004 0.299470 0.067971 2.160051 0.096056 1.486567 0.000057 26 H 5.367528 3.542419 16.908264 0.122479 1.229693 0.90376174E+01 0.89782742E+02 1.774183 1.668613 -1.036425 2.393900 0.997679 3.285639 8.706654 0.533677 1.155283 -0.740970 0.011561 -0.030890 0.025456 0.041663 0.000198 0.005885 -0.011850 -0.027390 -0.015255 -0.016298 -0.005371 0.021670 1.787782 1.465675 -0.101814 0.285828 1.692195 -0.332679 2.205476 0.000482 27 H 5.494393 6.327746 6.084732 0.124658 0.959078 0.71336591E+01 0.69431418E+02 1.719973 1.649709 -1.371717 2.233847 0.992950 3.859519 11.485809 0.439875 1.430650 -0.675771 -0.005628 -0.017026 0.026166 0.031721 0.007847 0.006562 -0.003323 0.000258 0.012863 -0.012874 0.004158 0.008716 1.749807 1.609243 0.193314 -0.081270 1.697493 -0.384626 1.942684 0.000015 28 H 6.536167 9.197195 2.493712 0.141058 0.907762 0.64520784E+01 0.61551874E+02 1.691055 1.593587 -1.452085 2.206761 0.992670 3.826107 11.461051 0.434992 1.475989 -0.667130 0.009016 0.020207 -0.025612 0.033847 0.011336 0.004163 -0.002723 0.004943 0.006713 -0.014100 0.003307 0.010793 1.739898 1.488061 0.125296 -0.073044 1.705127 -0.399494 2.026506 -0.000388 29 H 2.968596 10.221598 3.877030 0.121125 0.932295 0.68638380E+01 0.65457969E+02 1.629907 1.575606 -0.982913 2.421822 0.997470 3.507066 9.975174 0.473534 1.356311 -0.692237 0.010545 0.019826 -0.031118 0.038374 0.010157 0.004353 -0.008195 0.000698 0.019398 -0.016848 0.005622 0.011226 1.640693 1.515423 0.191594 -0.111217 1.636487 -0.295567 1.770170 0.000107 30 H 7.174526 7.490481 7.468050 0.113128 0.959775 0.69190908E+01 0.66233895E+02 1.669088 1.585833 -1.010428 2.398975 0.997053 3.614805 10.360459 0.469438 1.363003 -0.690168 -0.006687 -0.021292 0.028152 0.035925 0.010560 0.009696 -0.006352 -0.005163 0.017695 -0.019152 0.007699 0.011453 1.705881 1.503984 0.111264 -0.075648 1.665458 -0.393849 1.948200 0.000002 31 H 3.467881 9.077557 7.671810 0.097353 0.983761 0.68535049E+01 0.64783358E+02 1.633967 1.529126 -0.745736 2.511097 0.999682 3.461342 9.533977 0.506466 1.279396 -0.708393 0.016788 0.003461 0.030352 0.034857 0.013211 0.005371 -0.006185 0.001153 0.023499 -0.019583 0.009176 0.010407 1.702529 1.614272 0.095943 0.443490 1.449495 0.093709 2.043820 0.000004 32 H 3.280336 5.826759 1.822616 0.113691 1.194764 0.84432321E+01 0.84220134E+02 1.876238 1.709720 -1.100924 2.359525 0.997137 3.597236 10.232640 0.472962 1.298293 -0.704653 -0.032809 -0.020524 -0.036169 0.052970 0.008332 0.009792 -0.004933 0.010971 -0.021341 -0.016468 0.000865 0.015603 1.981708 1.907484 0.314356 0.549254 1.620830 0.261614 2.416809 -0.000067 33 H 4.083352 10.401056 5.866018 0.099438 0.957950 0.66175917E+01 0.62587633E+02 1.661175 1.544223 -0.913362 2.435958 0.997738 3.616470 10.271486 0.479255 1.351298 -0.692304 0.029452 0.021976 0.001473 0.036777 0.014928 0.003133 -0.007400 0.005966 0.014531 -0.020047 0.006490 0.013557 1.744361 1.935380 0.545886 0.122665 1.905826 0.094256 1.391877 -0.000006 34 H 3.233426 5.555705 6.094079 0.112735 0.918628 0.67261964E+01 0.64513391E+02 1.669253 1.600155 -1.295945 2.261703 0.993525 3.856264 11.394269 0.447342 1.427532 -0.676105 -0.000843 0.028031 0.019107 0.033934 0.005730 -0.008601 0.000944 -0.013156 0.019862 -0.015278 0.004675 0.010603 1.690797 1.456240 0.061758 0.029505 2.011262 0.261708 1.604888 0.000002 35 H 2.495399 3.570457 7.125960 0.120209 0.907697 0.64406401E+01 0.60773009E+02 1.629327 1.545953 -1.068740 2.377799 0.996660 3.604244 10.374870 0.466476 1.391537 -0.684188 -0.008337 -0.002011 0.034343 0.035398 0.002757 -0.003549 0.003257 -0.007626 0.024899 -0.009930 0.000163 0.009766 1.649124 1.379933 0.065404 -0.197073 1.438182 -0.033936 2.129258 0.000349 36 H 3.780166 3.538677 2.738597 0.127614 1.095304 0.79818898E+01 0.77160097E+02 1.671184 1.589184 -0.803162 2.506367 0.999621 3.179903 8.415126 0.534005 1.186517 -0.733279 0.015444 -0.009846 -0.030008 0.035157 0.006536 -0.009147 0.008422 -0.010758 0.013428 -0.017337 0.004687 0.012650 1.679508 1.416266 0.067254 -0.295983 1.478468 -0.094920 2.143792 0.000056 37 H 2.625435 1.785228 3.542417 0.123319 1.227601 0.90172136E+01 0.89531021E+02 1.772353 1.666821 -1.035612 2.394487 0.997699 3.282080 8.695344 0.533910 1.155412 -0.740937 -0.011827 -0.024978 -0.030619 0.041247 0.005955 -0.000320 0.011846 -0.006147 0.048986 -0.016449 -0.005280 0.021729 1.786030 1.464252 0.285458 0.101732 2.203312 0.332439 1.690528 0.000482 38 H 5.494363 12.365742 12.608761 0.124434 0.959882 0.71389718E+01 0.69476598E+02 1.718862 1.648689 -1.357651 2.238887 0.993066 3.857667 11.469261 0.440788 1.427819 -0.676295 -0.005545 0.017003 -0.025958 0.031523 -0.007934 -0.006404 -0.003525 0.000110 0.012635 -0.012946 0.004473 0.008473 1.748687 1.608282 -0.193101 0.081171 1.696525 -0.384179 1.941256 0.000014 39 H 6.536111 9.496293 16.199781 0.139838 0.912019 0.64878953E+01 0.61970360E+02 1.695080 1.596962 -1.447678 2.207347 0.992698 3.835054 11.489574 0.435020 1.474064 -0.667444 0.009189 -0.020421 0.026072 0.034369 -0.011176 -0.004348 -0.002750 0.004906 0.006337 -0.013981 0.003231 0.010750 1.744188 1.491025 -0.125841 0.073538 1.709354 -0.401579 2.032184 -0.000389 40 H 8.297252 8.471890 14.816463 0.120976 0.931704 0.68581213E+01 0.65387165E+02 1.629051 1.574850 -0.981454 2.422462 0.997512 3.504900 9.966445 0.473712 1.356140 -0.692287 0.010605 -0.019780 0.031078 0.038335 -0.010014 -0.004421 -0.008182 0.000574 0.019199 -0.016723 0.005562 0.011161 1.639776 1.514612 -0.191374 0.111097 1.635489 -0.295340 1.769227 0.000107 41 H 7.174508 11.203007 11.225443 0.115047 0.952867 0.68578398E+01 0.65500228E+02 1.661289 1.579066 -1.003659 2.403195 0.997220 3.598078 10.300135 0.470334 1.363466 -0.690126 -0.006434 0.020832 -0.027684 0.035239 -0.010531 -0.009774 -0.006338 -0.005162 0.017129 -0.019126 0.007731 0.011395 1.697666 1.497841 -0.110398 0.074913 1.657633 -0.390292 1.937524 0.000002 42 H 3.467866 9.615931 11.021683 0.099074 0.979664 0.68252881E+01 0.64529743E+02 1.638189 1.532818 -0.765448 2.504795 0.999505 3.464474 9.582136 0.501852 1.290897 -0.705938 0.016752 -0.003226 -0.029496 0.034074 -0.013286 -0.005380 -0.006154 0.001189 0.023597 -0.019655 0.009249 0.010406 1.707121 1.618515 -0.096349 -0.445287 1.453056 0.094026 2.049793 0.000005 43 H 8.608970 12.866729 16.870877 0.114049 1.192491 0.84239666E+01 0.83967413E+02 1.872429 1.706659 -1.083229 2.365805 0.997289 3.594583 10.216410 0.473919 1.296606 -0.704987 -0.032485 0.020133 0.036621 0.052931 -0.008291 -0.009743 -0.004781 0.011284 -0.022378 -0.016424 0.000611 0.015813 1.977438 1.903421 -0.313272 -0.547200 1.617944 0.260656 2.410950 -0.000067 44 H 4.083325 8.292432 12.827475 0.098574 0.957861 0.66212589E+01 0.62693983E+02 1.668162 1.550111 -0.937128 2.426632 0.997382 3.630211 10.350342 0.475340 1.360870 -0.690389 0.029674 -0.022514 -0.001486 0.037278 -0.014838 -0.003306 -0.007381 0.005904 0.015146 -0.020088 0.006767 0.013322 1.752106 1.944653 -0.550112 -0.123530 1.914790 0.094977 1.396877 -0.000006 45 H 8.562095 13.137783 12.599414 0.114220 0.913427 0.66810326E+01 0.63989106E+02 1.665111 1.596560 -1.298342 2.261809 0.993416 3.845908 11.365297 0.446977 1.430732 -0.675550 -0.000739 -0.027440 -0.018629 0.033174 -0.005580 0.008612 0.001007 -0.013089 0.020095 -0.015221 0.004604 0.010617 1.686529 1.453221 -0.061536 -0.029395 2.005300 0.260158 1.601065 0.000001 46 H 7.824073 15.123031 11.567533 0.119723 0.912105 0.64814860E+01 0.61287170E+02 1.637736 1.553204 -1.075706 2.373791 0.996393 3.622072 10.454982 0.464085 1.395769 -0.683311 -0.008343 0.002103 -0.034117 0.035185 -0.002744 0.003701 0.003325 -0.007702 0.025117 -0.010057 0.000146 0.009910 1.657861 1.386074 -0.065958 0.198966 1.444830 -0.034223 2.142679 0.000349 47 H 9.108804 15.154811 15.954896 0.124983 1.102576 0.80431598E+01 0.77877594E+02 1.676293 1.593410 -0.800148 2.506181 0.999616 3.190518 8.441662 0.534393 1.183749 -0.733929 0.015503 0.009925 0.030841 0.035917 -0.006379 0.009442 0.008404 -0.010692 0.013680 -0.017442 0.004662 0.012780 1.684828 1.419955 -0.067560 0.298006 1.482078 -0.095459 2.152451 0.000056 48 H 7.954077 16.908260 15.151076 0.123275 1.226076 0.90055300E+01 0.89381930E+02 1.770289 1.665278 -1.032030 2.395900 0.997752 3.281966 8.692128 0.534405 1.154770 -0.741074 -0.011878 0.025120 0.030667 0.041383 -0.005887 0.000339 0.011874 -0.006033 0.049063 -0.016403 -0.005351 0.021754 1.783799 1.462914 -0.284656 -0.101369 2.199836 0.331313 1.688646 0.000481 49 C 4.404675 14.392488 4.730575 0.192784 32.270677 0.36265977E+03 0.81403256E+04 8.995118 6.491706 0.080368 2.055065 0.999621 25.102090 70.288331 0.626201 0.435762 -1.053218 -0.023876 0.033506 0.036477 0.054984 -0.004233 -0.038352 0.026312 -0.008591 0.077233 -0.043026 -0.014656 0.057682 11.043506 7.101304 -2.740846 -4.648054 10.519331 3.553098 15.509883 -0.000220 50 C 7.607215 13.321726 6.881449 -0.255836 39.167932 0.53287482E+03 0.13250924E+05 10.090216 7.793044 -0.221296 1.884387 0.998765 32.368694 97.352675 0.576321 0.427386 -1.051789 -0.006519 -0.007690 0.009503 0.013854 0.005660 -0.003590 0.011963 -0.022329 -0.017468 -0.015851 -0.004308 0.020159 11.896022 13.611508 4.559258 -4.828421 12.231205 -0.351185 9.845353 0.001039 51 C 8.236534 14.541102 6.749660 0.103044 33.627958 0.39507220E+03 0.90825293E+04 9.246097 6.764111 0.089689 2.042050 0.999760 26.566707 75.906235 0.613479 0.434286 -1.051461 0.039840 -0.021401 -0.047193 0.065364 0.004034 -0.032396 -0.004777 0.009329 0.006281 -0.029565 -0.006620 0.036185 11.386298 12.019737 5.040205 -4.610061 12.879539 -0.457225 9.259617 0.000077 52 C 6.315530 14.259952 8.755471 0.080185 33.018445 0.41539835E+03 0.96651928E+04 9.121699 6.921139 -0.084652 1.987287 0.999496 26.821636 76.961936 0.608750 0.432436 -1.053145 -0.009486 0.013744 0.008638 0.018801 0.016429 -0.017496 0.000812 -0.019481 -0.044069 -0.029523 0.001357 0.028166 10.985321 12.435927 4.411119 -4.610046 11.422554 -0.526794 9.097482 -0.000001 53 C 6.627796 13.187133 7.872952 0.088379 33.169473 0.42653656E+03 0.99956852E+04 9.165005 7.033078 -0.215588 1.942455 0.999342 27.073974 78.104201 0.601013 0.434876 -1.051089 0.002548 -0.011302 -0.010650 0.015737 0.013318 -0.024970 -0.001508 0.004697 -0.025711 -0.028674 -0.001381 0.030056 10.921079 12.244197 4.196565 -4.631788 11.144396 -0.410251 9.374644 0.000124 54 C 6.986946 15.485497 8.634711 -0.217694 39.500641 0.51473289E+03 0.12686160E+05 10.218119 7.699167 -0.181806 1.908452 0.997832 31.365157 93.835734 0.575468 0.431854 -1.049328 -0.010136 0.001866 0.009296 0.013879 -0.004129 0.009923 0.000364 0.013134 -0.004444 -0.009797 -0.004504 0.014302 12.159017 13.380351 4.511006 -4.838168 13.081827 -0.242978 10.014873 0.001081 55 C 7.962102 15.602892 7.651807 0.148459 33.880851 0.38975025E+03 0.89458749E+04 9.326826 6.735175 -0.096334 1.980128 0.999641 26.508405 76.123655 0.611402 0.436458 -1.048269 0.022162 0.069419 0.015541 0.074510 0.017435 -0.007511 -0.000541 -0.024473 -0.027683 -0.020462 -0.005901 0.026364 11.512856 12.970933 3.955633 -5.901018 11.188238 -0.418429 10.379397 -0.000338 56 C 5.267904 14.102366 9.675752 -0.138215 32.186131 0.45010173E+03 0.10709810E+05 8.879116 7.150382 0.162279 2.029489 0.999261 29.627112 86.627243 0.604305 0.425970 -1.054654 0.001497 -0.000608 -0.024425 0.024479 -0.010561 0.008342 0.017495 -0.032064 -0.017377 -0.026554 -0.002233 0.028787 10.136960 11.419485 3.324634 -4.206238 10.145109 -0.742009 8.846286 0.000573 57 C 5.934000 11.952615 8.030725 -0.163831 33.556343 0.46422509E+03 0.11118673E+05 9.072824 7.223362 0.195066 2.030984 0.999641 30.100774 87.969525 0.606737 0.421484 -1.058670 0.001937 0.018249 0.003276 0.018642 -0.006819 -0.007506 0.024671 -0.020936 0.011470 -0.018808 -0.014402 0.033210 10.423471 10.939898 3.528791 -3.695128 11.146482 -0.029468 9.184034 0.000339 58 C 4.961508 11.836716 8.972877 -0.099723 30.425625 0.43211887E+03 0.10169420E+05 8.504534 6.980906 0.245807 2.051014 0.999768 29.267835 84.882724 0.615406 0.422914 -1.057410 -0.000785 0.035030 0.005563 0.035477 0.020629 -0.007535 0.005076 -0.024891 -0.051169 -0.025403 -0.007228 0.032631 9.435272 9.243031 1.866074 -3.461768 9.784605 0.624273 9.278181 0.000327 59 C 4.115319 16.312309 6.270171 0.167408 25.366061 0.29967074E+03 0.64610091E+04 7.716545 5.894220 0.301925 2.127159 0.999804 25.124304 70.642540 0.653447 0.434750 -1.046028 -0.033688 -0.015491 0.015473 0.040178 -0.005790 0.045404 -0.019836 0.034134 -0.022710 -0.046157 -0.011921 0.058078 9.112619 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9.123240 6.922449 -0.087406 1.986426 0.999517 26.820941 76.960602 0.608597 0.432528 -1.053092 0.008743 -0.008427 0.011936 0.017027 -0.017151 -0.014865 -0.002511 0.011465 0.050551 -0.029175 0.003236 0.025938 10.987069 12.436819 -4.609739 -4.411981 9.098054 0.525999 11.426333 -0.000002 107 C 6.693852 10.820539 13.187138 0.087407 33.179839 0.42665226E+03 0.99983854E+04 9.163502 7.031324 -0.214170 1.942936 0.999323 27.079528 78.102595 0.601477 0.434542 -1.051364 -0.000870 0.011131 -0.013905 0.017832 -0.025336 -0.014079 0.002527 0.016095 0.005800 -0.028962 -0.002400 0.031362 10.919786 12.244036 -4.633169 -4.195140 9.374822 0.410711 11.140502 0.000126 108 C 6.334688 10.058780 15.485503 -0.215644 39.403165 0.51314990E+03 0.12636310E+05 10.197811 7.683958 -0.168147 1.912837 0.997895 31.313778 93.615250 0.576465 0.431476 -1.049649 0.010251 -0.008034 0.001842 0.013153 0.009902 0.002699 -0.000635 0.010087 -0.013458 -0.009634 -0.003938 0.013572 12.133965 13.350114 -4.827883 -4.498414 9.996419 0.240021 13.055361 0.001080 109 C 5.359535 11.041684 15.602898 0.148843 33.881479 0.38971909E+03 0.89449613E+04 9.326837 6.734619 -0.096920 1.979834 0.999611 26.509360 76.125011 0.611468 0.436421 -1.048294 -0.022647 -0.015833 0.069549 0.074837 -0.007536 -0.018648 0.001414 0.002090 0.052289 -0.020945 -0.007033 0.027978 11.513571 12.970745 -5.901414 -3.954947 10.380586 0.417402 11.189381 -0.000334 110 C 8.053733 9.017740 14.102371 -0.138263 32.172933 0.44992595E+03 0.10704632E+05 8.876573 7.148799 0.161660 2.029272 0.999266 29.622169 86.610060 0.604392 0.425948 -1.054663 -0.002515 0.025361 -0.000365 0.025488 0.007418 0.011011 -0.018762 -0.008949 0.055527 -0.026641 -0.003200 0.029841 10.133362 11.414174 -4.204224 -3.321829 8.843543 0.739903 10.142367 0.000572 111 C 7.387654 10.662766 11.952619 -0.168713 33.720741 0.46719092E+03 0.11208494E+05 9.104643 7.248470 0.195017 2.029588 0.999612 30.195215 88.344208 0.605374 0.421725 -1.058429 -0.001353 -0.004224 0.017719 0.018266 -0.006409 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0.998876 29.499303 86.512618 0.598282 0.430518 -1.050795 -0.008164 0.033097 -0.009648 0.035428 -0.024994 -0.001506 -0.000054 0.010137 -0.010721 -0.023765 -0.003566 0.027331 9.612582 9.589867 -3.410536 -2.210406 9.087110 -0.249137 10.160768 0.000177 115 C 8.520528 13.930387 13.085445 -0.185274 35.341556 0.48853828E+03 0.11867057E+05 9.496033 7.476690 -0.029222 1.963357 0.998174 30.482807 90.106521 0.587638 0.429093 -1.052545 -0.020340 0.040391 -0.033557 0.056313 -0.010208 -0.002502 0.016347 -0.022701 -0.048555 -0.022658 -0.006502 0.029160 11.060031 7.057226 -3.267729 2.526377 14.546465 -3.341004 11.576402 0.000340 116 C 7.905595 16.190990 13.157789 -0.027259 36.647120 0.41611884E+03 0.96107431E+04 9.609300 6.791830 0.077071 2.039611 0.999351 26.668413 74.318579 0.637939 0.415707 -1.071929 0.022506 -0.034698 0.024023 0.047829 0.000403 0.005134 -0.018319 0.053714 0.038421 -0.039729 0.015107 0.024622 12.374874 6.863704 -4.999107 2.228603 19.612310 -3.952758 10.648608 0.000936 117 C 8.040947 15.123031 12.472299 -0.081548 31.131233 0.39740867E+03 0.91961005E+04 8.781901 6.774698 0.043637 2.004085 0.999548 28.619325 83.404550 0.611176 0.433086 -1.046882 0.018347 -0.033273 0.022572 0.044195 0.014837 -0.000916 -0.012232 0.035498 0.005076 -0.028232 0.004630 0.023602 10.302972 6.161458 -3.453028 1.536362 15.074754 -2.031018 9.672705 0.000566 118 C 8.770968 15.119293 15.089388 -0.172235 30.851762 0.38500653E+03 0.87898825E+04 8.462882 6.499679 0.214885 2.046132 0.999840 28.801301 81.874286 0.651995 0.411478 -1.066261 -0.002748 0.021696 -0.016742 0.027542 0.014831 0.004073 0.008063 0.035951 0.078911 -0.037074 0.007918 0.029156 9.596502 6.258129 -3.748366 1.856763 13.894650 -1.812966 8.636728 0.000180 119 C 8.184813 16.188560 14.607095 -0.085540 31.400591 0.40431202E+03 0.93425901E+04 8.666046 6.748097 0.035027 1.989589 0.999628 28.646272 81.878820 0.627593 0.422355 -1.059516 0.004557 -0.020849 -0.011510 0.024247 0.016529 -0.003467 0.025976 0.025308 0.067817 -0.041884 0.007243 0.034641 9.740947 6.380115 -3.824658 1.739355 13.060800 -2.392810 9.781927 0.000813 120 C 7.444131 17.476541 12.586329 0.628286 21.779073 0.20668424E+03 0.41016821E+04 7.352656 5.170658 -0.081061 2.052122 0.999437 21.258774 59.246542 0.636262 0.485083 -1.007666 -0.004095 0.043375 -0.038785 0.058331 0.059221 -0.012616 -0.008998 0.122150 -0.162825 -0.060550 -0.053013 0.113563 9.364343 5.650666 -4.126304 1.267934 14.839669 -2.760229 7.602695 -0.003996 121 N 3.429511 16.673094 7.306539 -0.313084 40.011664 0.53105851E+03 0.12895119E+05 9.742449 7.400462 0.054389 2.031479 0.998855 28.623941 78.926950 0.652254 0.386729 -1.103441 -0.019843 -0.108961 -0.036947 0.116753 0.013304 -0.035008 -0.043048 0.096654 0.084870 -0.079645 0.001955 0.077690 12.059527 9.782940 3.766492 -2.643994 17.270556 2.408068 9.125086 0.000850 122 N 3.865405 15.029562 5.902283 -0.051397 35.650146 0.36339254E+03 0.80105672E+04 9.019005 6.074537 0.216860 2.150051 0.998815 23.880328 62.360792 0.729688 0.380787 -1.109774 -0.009683 -0.012584 -0.008586 0.018051 0.021370 -0.051234 0.021276 -0.083910 0.005999 -0.083451 0.033099 0.050352 11.716477 9.455724 -0.333950 -5.746043 11.454202 4.764819 14.239505 0.000590 123 N 3.429503 2.020394 11.386954 -0.315157 40.132148 0.53292391E+03 0.12952585E+05 9.763094 7.414705 0.051488 2.029761 0.998884 28.675537 79.122788 0.651420 0.386860 -1.103278 -0.020693 0.108615 0.036421 0.116412 -0.013030 0.034103 -0.042717 0.096808 0.083973 -0.079395 0.002813 0.076582 12.087157 9.803546 -3.776164 2.649357 17.314498 2.416017 9.143429 0.000847 124 N 3.865384 3.663926 12.791210 -0.054233 35.749902 0.36456037E+03 0.80424150E+04 9.032497 6.082033 0.226439 2.152127 0.998806 23.922232 62.485197 0.729675 0.380504 -1.110028 -0.011467 0.013040 0.007131 0.018772 -0.020687 0.051324 0.020019 -0.083561 0.007996 -0.082905 0.033775 0.049130 11.735495 9.469185 0.336664 5.756075 11.473875 4.776317 14.263425 0.000588 125 N 4.563486 7.306536 2.020393 -0.316234 40.172377 0.53344681E+03 0.12969139E+05 9.771958 7.419907 0.047078 2.028363 0.998890 28.688972 79.184881 0.650952 0.387023 -1.103105 0.021543 -0.036161 0.108378 0.116265 0.033058 0.013894 0.042939 0.007010 -0.185955 -0.079260 0.003410 0.075850 12.100569 9.810997 2.650184 3.780228 9.151630 -2.422207 17.339081 0.000839 126 N 4.127592 5.902281 3.663925 -0.053699 35.805070 0.36502318E+03 0.80573829E+04 9.051527 6.092916 0.202810 2.144486 0.998971 23.936398 62.596572 0.727564 0.381383 -1.109084 0.010445 -0.008150 0.012970 0.018540 0.051386 0.020841 -0.021195 -0.046199 0.119562 -0.083129 0.033436 0.049694 11.762191 9.490221 5.772120 -0.339510 14.299350 -4.789356 11.497003 0.000587 127 N 4.563423 11.386952 16.673100 -0.316614 40.190085 0.53378431E+03 0.12979795E+05 9.774888 7.422286 0.047946 2.028294 0.998851 28.700451 79.231988 0.650823 0.387027 -1.103068 0.020469 0.036137 -0.108144 0.115845 -0.033342 -0.012962 0.042854 0.006431 -0.187793 -0.079645 0.003659 0.075986 12.104349 9.813362 -2.649320 -3.783387 9.152460 -2.422173 17.347226 0.000845 128 N 4.127541 12.791207 15.029568 -0.051953 35.698579 0.36387678E+03 0.80245809E+04 9.030090 6.080321 0.208489 2.146812 0.998983 23.897451 62.435477 0.728967 0.381004 -1.109523 0.010631 0.007232 -0.012474 0.017915 -0.050610 -0.021849 -0.020310 -0.045443 0.125088 -0.083244 0.033010 0.050234 11.732991 9.466463 -5.754587 0.337657 14.261081 -4.776459 11.471428 0.000588 129 O 4.496321 0.414997 8.788933 -0.661590 42.084793 0.83000626E+03 0.22014492E+05 9.354490 8.751960 0.784628 2.240783 0.998795 30.829431 82.320907 0.667296 0.346067 -1.161318 -0.036673 0.012383 -0.033994 0.051515 0.035761 0.051481 -0.033070 0.138106 -0.047027 -0.097258 -0.005047 0.102304 9.745128 12.422755 -1.315793 -2.524083 8.453278 0.525090 8.359353 0.640996 130 O 6.073108 11.414802 1.103851 -0.512799 34.936618 0.52357304E+03 0.12539933E+05 8.535103 7.124567 0.207337 2.134254 0.995803 26.813977 71.027168 0.703424 0.363556 -1.132093 -0.002873 0.051747 -0.039467 0.065143 -0.007069 0.017616 0.024602 0.016927 -0.105294 -0.050758 0.020014 0.030745 9.372017 6.536028 -2.029119 -2.304775 11.831419 3.266584 9.748605 0.107136 131 O 6.298514 13.134042 0.246754 -0.546487 31.900740 0.44866120E+03 0.10319879E+05 7.993645 6.513120 0.572422 2.227243 0.998877 27.117619 69.972913 0.751033 0.354561 -1.141298 0.002444 -0.084472 0.013801 0.085627 0.011600 0.012258 -0.005327 0.118688 0.157913 -0.087089 0.028559 0.058530 9.530720 6.106308 0.487702 -3.675556 6.077660 -1.406611 16.408194 0.129671 132 O 4.496305 18.278491 9.904560 -0.661721 42.076193 0.82979332E+03 0.22007439E+05 9.353350 8.750973 0.776307 2.238117 0.998843 30.825477 82.307796 0.667318 0.346078 -1.161309 -0.036865 -0.012418 0.033971 0.051645 -0.036316 -0.051076 -0.033257 0.138760 -0.047701 -0.097709 -0.004779 0.102488 9.744027 12.421784 1.316060 2.524051 8.452559 0.525355 8.357738 0.642619 133 O 6.073042 7.278686 17.589642 -0.511053 34.853862 0.52200375E+03 0.12492234E+05 8.519383 7.112295 0.209460 2.135525 0.995840 26.780182 70.895324 0.704308 0.363394 -1.132285 -0.003011 -0.053225 0.038844 0.065961 0.008156 -0.017277 0.025041 0.016723 -0.107221 -0.051554 0.020614 0.030939 9.353282 6.523861 2.025017 2.298008 11.809723 3.259607 9.726263 0.107129 134 O 6.298444 5.559446 18.446739 -0.544096 31.795418 0.44681736E+03 0.10266131E+05 7.972992 6.496906 0.580432 2.230241 0.998941 27.083352 69.829022 0.752515 0.354254 -1.141630 0.001516 0.085105 -0.016238 0.086654 -0.011275 -0.011508 -0.005835 0.118204 0.159585 -0.087106 0.028778 0.058328 9.504891 6.091242 -0.487059 3.664156 6.061160 -1.404187 16.362271 0.129728 135 O 8.825312 8.788932 18.278497 -0.661898 42.057424 0.82937298E+03 0.21992869E+05 9.349514 8.747929 0.781052 2.239775 0.998809 30.822611 82.285972 0.667548 0.346013 -1.161397 0.036467 -0.034163 -0.012286 0.051458 -0.051455 0.035736 0.033310 0.093057 -0.183928 -0.097518 -0.004961 0.102479 9.739508 12.412432 2.522420 -1.315655 8.356390 -0.525814 8.449702 0.641322 136 O 1.919900 1.103852 7.278685 -0.511304 34.820377 0.52139310E+03 0.12472751E+05 8.510624 7.105260 0.283130 2.159799 0.996257 26.769184 70.829769 0.705153 0.363100 -1.132625 0.003035 -0.039468 -0.051941 0.065305 -0.017583 -0.008037 -0.024074 0.061996 0.026104 -0.050779 0.019300 0.031479 9.343024 6.516575 2.293404 -2.022297 9.712350 -3.253368 11.800149 0.107378 137 O 1.694504 0.246755 5.559445 -0.544330 31.856528 0.44782292E+03 0.10295811E+05 7.986716 6.507225 0.577096 2.228995 0.998904 27.095837 69.901086 0.751338 0.354582 -1.141278 -0.001568 0.015914 0.084922 0.086414 -0.011211 0.011357 0.006076 -0.020521 -0.258926 -0.087741 0.029382 0.058359 9.522695 6.101343 3.671951 0.487425 16.394841 1.406153 6.071903 0.129805 138 O 3.496685 9.904556 0.414996 -0.662100 42.029975 0.82866947E+03 0.21968450E+05 9.343052 8.742191 0.780197 2.239327 0.998828 30.818038 82.249487 0.668032 0.345852 -1.161590 0.036499 0.034675 0.012676 0.051915 0.051856 -0.035892 0.033027 0.093622 -0.182874 -0.097391 -0.005457 0.102848 9.732655 12.403705 -2.520070 1.314351 8.350267 -0.525502 8.443992 0.642085 139 O 7.248572 17.589636 11.414808 -0.512400 34.906709 0.52298779E+03 0.12522266E+05 8.529699 7.120402 0.205583 2.134031 0.995819 26.800877 70.979369 0.703665 0.363537 -1.132120 0.003197 0.039129 0.051319 0.064614 0.017245 0.008118 -0.024885 0.062117 0.025687 -0.051228 0.019787 0.031441 9.365464 6.532118 -2.302414 2.028188 9.740718 -3.264939 11.823557 0.107358 140 O 7.023161 18.446733 13.134048 -0.544141 31.825842 0.44732193E+03 0.10280923E+05 7.979856 6.501897 0.581379 2.230399 0.998916 27.089153 69.861467 0.751974 0.354398 -1.141481 -0.001397 -0.016203 -0.085024 0.086566 0.011379 -0.011108 0.005607 -0.020213 -0.257914 -0.087316 0.029109 0.058207 9.514190 6.096082 -3.668209 -0.487380 16.379967 1.405633 6.066522 0.129801 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.997766 The total net atomic charge of the unit cell is -0.000002 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= 30023 The rms potential error without charges in kcal/mol is= 3.48248 The rms potential error with partial charges in kcal/mol is= 0.48200 The RRMSE value at monopole order= 0.13841 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.48516 The RRMSE value at monopole order with cloud penetration is= 0.13931 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.25063 The RRMSE value at dipole order= 0.07197 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.24378 The RRMSE value at dipole order with cloud penetration= 0.07000 ****************************************************** 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.