234 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.456200 0.000000 0.000000 }, { 1.269917 14.857125 0.000000 }, { -1.269917 -4.540190 14.146408 }] Co 12.100270 11.634468 3.696881 0.751050 Co 9.584030 -0.035344 12.207643 0.751181 Co 2.355930 -1.317533 10.449527 0.751148 Co 4.872170 10.352279 1.938765 0.750983 Co 3.614050 6.273522 8.602148 0.532301 Co 10.842150 4.043413 5.544260 0.532711 H 11.901008 0.387217 0.473905 0.164787 H 0.835055 9.782773 10.940832 0.120708 H 2.312167 8.836717 9.439898 0.091928 H 1.830700 5.284650 11.063906 0.101138 H 0.299806 6.126416 12.588888 0.144558 H 11.456497 0.079302 7.344815 0.165808 H 1.334802 -0.807489 4.682461 0.116228 H 4.351456 13.010048 3.574797 0.097039 H 2.285992 9.674965 3.263576 0.102045 H 14.938001 10.616785 4.347191 0.125314 H 6.128391 2.286008 7.070375 0.175659 H 4.712843 5.490824 3.352699 0.122635 H 4.557930 7.332209 1.962107 0.097002 H 5.597645 9.755919 4.886169 0.111975 H 5.784870 7.980315 6.358810 0.129458 H 9.783292 0.332905 0.513515 0.164786 H 6.393045 7.427938 12.658206 0.120707 H 4.915933 6.287910 11.298736 0.091927 H 5.397400 8.919706 8.412869 0.101139 H 6.928294 10.114504 9.680387 0.144559 H 10.227803 6.969228 2.320011 0.165809 H 5.893298 4.705227 0.662052 0.116227 H 2.876644 -0.571952 13.480112 0.097038 H 4.942108 0.150884 10.209463 0.102044 H 6.746299 0.894851 11.437371 0.125314 H 1.099709 6.033569 4.337289 0.175659 H 2.515257 1.514375 6.252712 0.122635 H 2.670170 -0.372405 7.581060 0.097004 H 1.630455 1.671118 10.782392 0.111976 H 1.443230 3.615920 9.541752 0.129459 H 2.555192 9.929718 13.672503 0.164786 H 13.621145 0.534162 3.205576 0.120707 H 12.144033 1.480218 4.706510 0.091927 H 12.625500 5.032285 3.082502 0.101138 H 14.156394 4.190519 1.557520 0.144559 H 2.999703 10.237633 6.801593 0.165808 H 13.121398 11.124424 9.463947 0.116227 H 10.104744 -2.693113 10.571611 0.097038 H 12.170208 0.641970 10.882832 0.102045 H -0.481801 -0.299850 9.799217 0.125314 H 8.327809 8.030927 7.076033 0.175659 H 9.743357 4.826111 10.793709 0.122635 H 9.898270 2.984726 12.184301 0.097003 H 8.858555 0.561016 9.260239 0.111976 H 8.671330 2.336620 7.787598 0.129459 H 4.672908 9.984030 13.632893 0.164787 H 8.063155 2.888997 1.488202 0.120707 H 9.540267 4.029025 2.847672 0.091927 H 9.058800 1.397229 5.733539 0.101138 H 7.527906 0.202431 4.466021 0.144558 H 4.228397 3.347707 11.826397 0.165807 H 8.562902 5.611708 13.484356 0.116228 H 11.579556 10.888887 0.666296 0.097039 H 9.514092 10.166051 3.936945 0.102045 H 7.709901 9.422084 2.709037 0.125314 H 13.356491 4.283366 9.809119 0.175659 H 11.940943 8.802560 7.893696 0.122635 H 11.786030 10.689340 6.565348 0.097002 H 12.825745 8.645817 3.364016 0.111975 H 13.012970 6.701015 4.604656 0.129458 C 13.192943 12.753128 1.739442 0.534857 C 13.863514 13.305741 0.526812 0.065728 C 13.705526 14.576971 0.059556 -0.241011 C 13.894885 8.618476 12.902514 0.083098 C 0.386650 8.058299 11.931505 0.094250 C 1.013400 8.850639 10.978320 -0.196472 C 1.896100 8.277595 10.085823 0.073503 C 1.610682 6.208900 11.027832 0.074600 C 0.701905 6.704207 11.951451 -0.145815 C 9.786205 -1.555379 5.787861 0.550344 C 11.272305 -1.365889 5.903862 0.064336 C 11.894594 -0.483183 6.716149 -0.208214 C 14.632460 13.091553 5.260483 0.101592 C 1.316507 12.461726 4.587963 0.080594 C 2.507963 13.156981 4.375201 -0.208967 C 3.544680 12.528202 3.711452 0.092350 C 2.338290 10.585631 3.529529 0.127830 C 1.259165 11.137946 4.179698 -0.130133 C 4.959816 3.801801 9.136175 0.537638 C 5.351439 4.076499 7.713187 0.070550 C 5.886582 3.177542 6.849691 -0.236006 C 5.407119 5.366695 5.908247 0.110896 C 5.275729 6.536004 5.016033 0.090895 C 4.902884 6.358741 3.687969 -0.193842 C 4.814251 7.462869 2.866911 0.088289 C 5.420522 8.876104 4.570846 0.108262 C 5.532912 7.823841 5.455279 -0.135132 C 8.491357 -2.240997 12.674616 0.534860 C 7.820786 -3.564491 12.830226 0.065734 C 7.978774 -4.397870 13.897856 -0.241006 C 7.789415 9.651577 12.149077 0.083097 C 6.841450 8.898203 11.318965 0.094251 C 6.214700 7.748484 11.782119 -0.196473 C 5.332000 7.073798 10.963749 0.073503 C 5.617418 8.602917 9.281883 0.074602 C 6.526195 9.330992 10.035745 -0.145817 C 11.898095 5.986297 0.287738 0.550344 C 10.411995 6.038842 0.503612 0.064333 C 9.789706 6.542525 1.592320 -0.208219 C 7.051840 1.008189 14.072847 0.101604 C 5.911593 0.560309 13.267633 0.080597 C 4.720137 0.145262 13.864612 -0.208962 C 3.683420 -0.294587 13.063076 0.092354 C 4.889810 0.125823 11.157838 0.127820 C 5.968935 0.576108 11.882417 -0.130135 C 2.268284 7.537336 6.411859 0.537640 C 1.876661 6.098475 6.238566 0.070548 C 1.341518 5.550998 5.118736 -0.236001 C 1.820981 3.985606 6.915472 0.110900 C 1.952371 2.778744 7.756193 0.090902 C 2.325216 1.568380 7.181565 -0.193839 C 2.413849 0.449188 7.981969 0.088289 C 1.807578 1.639742 9.848305 0.108265 C 1.695188 2.803428 9.116653 -0.135128 C 1.263257 -2.436193 12.406966 0.534859 C 0.592686 -2.988806 13.619596 0.065734 C 0.750674 -4.260036 14.086852 -0.241006 C 0.561315 1.698459 1.243894 0.083097 C 14.069550 2.258636 2.214903 0.094247 C 13.442800 1.466296 3.168088 -0.196473 C 12.560100 2.039340 4.060585 0.073504 C 12.845518 4.108035 3.118576 0.074605 C 13.754295 3.612728 2.194957 -0.145815 C 4.669995 11.872314 8.358547 0.550344 C 3.183895 11.682824 8.242546 0.064336 C 2.561606 10.800118 7.430259 -0.208221 C -0.176260 -2.774618 8.885925 0.101600 C 13.139693 -2.144791 9.558445 0.080596 C 11.948237 -2.840046 9.771207 -0.208963 C 10.911520 -2.211267 10.434956 0.092354 C 12.117910 -0.268696 10.616879 0.127823 C 13.197035 -0.821011 9.966710 -0.130135 C 9.496384 6.515134 5.010233 0.537644 C 9.104761 6.240436 6.433221 0.070552 C 8.569618 7.139393 7.296717 -0.236006 C 9.049081 4.950240 8.238161 0.110903 C 9.180471 3.780931 9.130375 0.090901 C 9.553316 3.958194 10.458439 -0.193841 C 9.641949 2.854066 11.279497 0.088289 C 9.035678 1.440831 9.575562 0.108264 C 8.923288 2.493094 8.691129 -0.135128 C 5.964843 12.557932 1.471792 0.534856 C 6.635414 13.881426 1.316182 0.065729 C 6.477426 14.714805 0.248552 -0.241016 C 6.666785 0.665358 1.997331 0.083098 C 7.614750 1.418732 2.827443 0.094246 C 8.241500 2.568451 2.364289 -0.196470 C 9.124200 3.243137 3.182659 0.073506 C 8.838782 1.714018 4.864525 0.074601 C 7.930005 0.985943 4.110663 -0.145816 C 2.558105 4.330638 13.858670 0.550343 C 4.044205 4.278093 13.642796 0.064334 C 4.666494 3.774410 12.554088 -0.208221 C 7.404360 9.308746 0.073561 0.101597 C 8.544607 9.756626 0.878775 0.080595 C 9.736063 10.171673 0.281796 -0.208966 C 10.772780 10.611522 1.083332 0.092350 C 9.566390 10.191112 2.988570 0.127829 C 8.487265 9.740827 2.263991 -0.130131 C 12.187916 2.779599 7.734549 0.537642 C 12.579539 4.218460 7.907842 0.070553 C 13.114682 4.765937 9.027672 -0.236008 C 12.635219 6.331329 7.230936 0.110900 C 12.503829 7.538191 6.390215 0.090897 C 12.130984 8.748555 6.964843 -0.193843 C 12.042351 9.867747 6.164439 0.088289 C 12.648622 8.677193 4.298103 0.108263 C 12.761012 7.513507 5.029755 -0.135130 S 13.325633 10.260206 12.780714 0.162620 S 13.579201 -0.523440 6.449489 0.164381 S 6.060791 3.883613 5.308440 0.163752 S 8.358667 9.033907 13.675050 0.162613 S 8.105099 6.300923 1.472500 0.164381 S 1.167309 3.867707 5.320040 0.163749 S 1.130567 0.056729 1.365694 0.162611 S 0.876999 10.840375 7.696919 0.164379 S 8.395409 6.433322 8.837968 0.163741 S 6.097533 1.283028 0.471358 0.162621 S 6.351101 4.016012 12.673908 0.164381 S 13.288891 6.449228 8.826368 0.163744 N 13.433805 7.964544 13.931807 -0.265871 N 2.195134 6.967172 10.084974 -0.201720 N 13.373478 12.755751 5.075873 -0.309932 N 3.466226 11.269874 3.251552 -0.229701 N 5.076807 5.320051 7.179868 -0.278157 N 5.070948 8.715326 3.281684 -0.232733 N 8.250495 10.831467 11.840968 -0.265874 N 5.032966 7.473442 9.715753 -0.201726 N 8.310822 0.935028 13.696694 -0.309939 N 3.761874 -0.347954 11.724401 -0.229704 N 2.151293 5.210651 7.259654 -0.278163 N 2.157152 0.461381 9.301263 -0.232775 N 1.022395 2.352391 0.214601 -0.265877 N 12.261066 3.349763 4.061434 -0.201752 N 1.082722 -2.438816 9.070535 -0.309932 N 10.989974 -0.952939 10.894856 -0.229710 N 9.379393 4.996884 6.966540 -0.278188 N 9.385252 1.601609 10.864724 -0.232775 N 6.205705 -0.514532 2.305440 -0.265872 N 9.423234 2.843493 4.430655 -0.201748 N 6.145378 9.381907 0.449714 -0.309924 N 10.694326 10.664889 2.422007 -0.229707 N 12.304907 5.106284 6.886754 -0.278185 N 12.299048 9.855554 4.845145 -0.232747 O 13.538018 11.605883 2.158317 -0.521646 O 12.291837 13.409764 2.302045 -0.525476 O 10.678915 12.481921 4.873155 -0.534115 O 9.059051 -0.918903 6.542431 -0.527432 O 4.160198 4.659154 9.656197 -0.483680 O 5.400133 2.799548 9.693968 -0.517857 O 8.146282 -1.491572 11.710255 -0.521647 O 9.392463 -1.905968 13.471766 -0.525492 O 11.005385 0.825687 13.374014 -0.534120 O 12.625249 6.510269 1.124357 -0.527435 O 3.067902 7.770483 7.387113 -0.483681 O 1.827967 8.374724 5.628007 -0.517868 O 0.918182 -1.288948 11.988091 -0.521639 O 2.164363 -3.092829 11.844363 -0.525493 O 3.777285 -2.164986 9.273253 -0.534104 O 5.397149 11.235838 7.603977 -0.527444 O 10.296002 5.657781 4.490211 -0.483710 O 9.056067 7.517387 4.452440 -0.517870 O 6.309918 11.808507 2.436153 -0.521644 O 5.063737 12.222903 0.674642 -0.525470 O 3.450815 9.491248 0.772394 -0.534119 O 1.830951 3.806666 13.022051 -0.527427 O 11.388298 2.546452 6.759295 -0.483706 O 12.628233 1.942211 8.518401 -0.517862 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 Co 12.100270 11.634468 3.696881 0.751050 112.650997 0.23104703E+04 0.76570069E+05 18.601760 15.354395 1.049086 2.155790 0.994708 49.852157 133.499811 0.483004 0.382645 -1.170754 -0.018264 0.059915 -0.033045 0.070820 -0.057561 -0.167320 0.007683 -0.087444 -0.171558 -0.208604 0.048663 0.159941 22.148522 19.613979 6.284506 3.481125 22.460699 -1.621114 24.370888 2.834554 2 Co 9.584030 -0.035344 12.207643 0.751181 112.647479 0.23103798E+04 0.76565894E+05 18.600915 15.353730 1.049252 2.155864 0.994707 49.849685 133.489725 0.483035 0.382627 -1.170774 0.018271 -0.049781 0.046952 0.070827 0.141741 0.105895 -0.031424 0.034511 0.193957 -0.208580 0.048657 0.159924 22.147496 19.613047 -1.394000 -7.047270 25.134748 -0.762527 21.694692 2.834665 3 Co 2.355930 -1.317533 10.449527 0.751148 112.648009 0.23103928E+04 0.76566590E+05 18.601153 15.353914 1.049188 2.155839 0.994708 49.850277 133.492430 0.483024 0.382634 -1.170767 0.018275 -0.059920 0.033054 0.070831 -0.057489 -0.167318 0.007685 -0.087292 -0.171631 -0.208566 0.048655 0.159911 22.147788 19.613312 6.284261 3.480967 22.459973 -1.621094 24.370077 2.834653 4 Co 4.872170 10.352279 1.938765 0.750983 112.652886 0.23105202E+04 0.76572347E+05 18.602185 15.354735 1.049011 2.155755 0.994709 49.853424 133.504924 0.482990 0.382654 -1.170744 -0.018260 0.049773 -0.046951 0.070818 0.141717 0.105959 -0.031435 0.034401 0.194143 -0.208613 0.048663 0.159951 22.149030 19.614438 -1.394169 -7.047858 25.136468 -0.762530 21.696183 2.834505 5 Co 3.614050 6.273522 8.602148 0.532301 103.652037 0.21554551E+04 0.71114343E+05 18.329657 15.420374 0.819237 2.045429 0.995396 55.252532 153.982240 0.448751 0.413697 -1.133429 -0.000001 -0.017289 -0.023706 0.029341 -0.046861 0.034175 -0.097068 -0.169225 0.044607 -0.105327 -0.055921 0.161249 21.239202 21.763955 -3.135831 2.286962 19.210026 5.505036 22.743625 1.084376 6 Co 10.842150 4.043413 5.544260 0.532711 103.645981 0.21552817E+04 0.71106089E+05 18.327949 15.418982 0.819568 2.045592 0.995392 55.245225 153.951332 0.448812 0.413655 -1.133475 -0.000001 0.017291 0.023708 0.029344 -0.046868 0.034183 -0.097061 -0.169205 0.044603 -0.105322 -0.055919 0.161242 21.237193 21.761876 -3.135555 2.286749 19.208266 5.504340 22.741438 1.084246 7 H 11.901008 0.387217 0.473905 0.164787 0.893345 0.65415858E+01 0.62452215E+02 1.664052 1.601847 -1.411226 2.247328 0.992780 3.610563 10.724407 0.436165 1.470924 -0.669509 -0.025318 0.029301 0.024162 0.045644 -0.005806 -0.012197 0.004839 -0.010318 0.000850 -0.015151 -0.000198 0.015349 1.680679 1.791946 -0.344353 -0.102241 1.786789 0.164077 1.463302 0.000208 8 H 0.835055 9.782773 10.940832 0.120708 0.955563 0.70456180E+01 0.68464392E+02 1.725664 1.647996 -1.364061 2.238660 0.991377 3.890330 11.624921 0.436050 1.445521 -0.673017 -0.000931 0.037617 0.000953 0.037640 -0.000002 -0.009202 -0.004151 -0.015991 -0.029658 -0.016681 0.002824 0.013858 1.747106 1.453548 -0.193670 -0.054992 2.292750 -0.030875 1.495020 0.000122 9 H 2.312167 8.836717 9.439898 0.091928 1.071451 0.79734633E+01 0.79686702E+02 1.835320 1.729387 -1.444420 2.180197 0.992085 4.098641 12.305339 0.435711 1.406594 -0.679562 0.026581 0.029264 -0.026151 0.047400 0.005671 -0.010523 -0.000722 -0.016583 -0.013594 -0.016342 0.002951 0.013392 1.868573 1.677612 0.185739 -0.377306 1.877875 -0.372630 2.050233 0.000042 10 H 1.830700 5.284650 11.063906 0.101138 1.042801 0.74484719E+01 0.73012699E+02 1.794154 1.664679 -1.276846 2.265873 0.993885 3.896318 11.497314 0.447868 1.395163 -0.682539 0.013086 -0.043966 0.005946 0.046256 0.000170 -0.007354 0.002358 -0.013425 -0.025057 -0.013524 0.002305 0.011219 1.854494 1.566816 -0.325325 0.003942 2.435325 0.063123 1.561342 0.000190 11 H 0.299806 6.126416 12.588888 0.144558 1.232050 0.96390525E+01 0.99465308E+02 1.926026 1.840821 -1.374751 2.248651 0.993281 3.626341 10.519411 0.450245 1.318317 -0.701398 -0.015012 -0.023767 0.030424 0.041423 0.008282 -0.004580 -0.005600 -0.004650 -0.011227 -0.007000 -0.006505 0.013505 1.925164 1.797769 0.118607 -0.297763 1.923879 -0.321716 2.053843 0.000184 12 H 11.456497 0.079302 7.344815 0.165808 0.947687 0.68454764E+01 0.66388940E+02 1.749345 1.649629 -1.640491 2.128938 0.991603 3.855664 11.708681 0.423657 1.490733 -0.664366 -0.026865 0.022542 0.025950 0.043626 -0.004791 -0.009376 0.006817 0.007854 0.007419 -0.009235 -0.006031 0.015266 1.806671 1.523651 -0.213815 -0.186298 2.001323 0.429508 1.895040 -0.000022 13 H 1.334802 -0.807489 4.682461 0.116228 1.109335 0.84099297E+01 0.84420444E+02 1.830998 1.743800 -1.197578 2.310263 0.994526 3.757665 10.982190 0.450007 1.355914 -0.691963 0.010279 0.032976 0.012181 0.036626 0.010267 -0.000793 0.006616 0.000817 -0.046125 -0.017699 -0.000759 0.018458 1.852809 1.557942 0.033521 -0.009409 2.355713 0.334109 1.644772 0.000268 14 H 4.351456 13.010048 3.574797 0.097039 1.251985 0.93038879E+01 0.94989068E+02 1.932837 1.792711 -1.056348 2.373208 0.996241 3.694926 10.598591 0.463137 1.295351 -0.705762 0.043429 0.026249 -0.000869 0.050753 0.014369 -0.002470 0.010164 -0.004989 -0.033053 -0.019094 -0.002273 0.021367 1.991842 2.554013 0.428933 -0.390914 1.790769 -0.094883 1.630746 0.000093 15 H 2.285992 9.674965 3.263576 0.102045 1.252212 0.93982886E+01 0.96221887E+02 1.936070 1.805732 -1.194290 2.315554 0.994531 3.675990 10.568569 0.459825 1.301035 -0.704796 -0.011072 -0.048066 -0.013976 0.051267 0.008634 -0.001456 0.009382 -0.012860 -0.047429 -0.019241 -0.001143 0.020383 1.987320 1.654964 -0.114054 -0.116749 2.603395 0.232214 1.703601 0.000321 16 H 14.938001 10.616785 4.347191 0.125314 1.003274 0.73091846E+01 0.71548293E+02 1.770544 1.668197 -1.384012 2.228820 0.992190 3.872350 11.543786 0.438247 1.427766 -0.676349 -0.027050 -0.023832 0.002506 0.036138 0.007948 -0.006200 0.006174 -0.012261 -0.014890 -0.014771 0.001716 0.013055 1.823510 2.204229 0.372909 -0.138749 1.788141 -0.134133 1.478160 -0.000420 17 H 6.128391 2.286008 7.070375 0.175659 0.969911 0.71934308E+01 0.69078991E+02 1.660934 1.608403 -1.012825 2.443595 0.998231 3.199948 8.991651 0.472946 1.348606 -0.696548 0.008972 -0.044354 0.015677 0.047891 -0.007455 -0.002363 -0.003379 -0.032638 -0.018610 -0.015815 -0.005515 0.021330 1.661674 1.546671 -0.259868 -0.012295 2.009184 -0.066795 1.429166 -0.000071 18 H 4.712843 5.490824 3.352699 0.122635 1.200509 0.94533958E+01 0.96982198E+02 1.886842 1.818460 -1.090951 2.363483 0.996823 3.635955 10.483299 0.455146 1.311750 -0.702956 -0.012542 -0.030575 -0.018572 0.037908 0.005927 0.011800 0.009725 -0.014894 0.030501 -0.017720 -0.004040 0.021760 1.876923 1.524926 0.126648 0.027206 2.322699 0.245051 1.783144 0.000299 19 H 4.557930 7.332209 1.962107 0.097002 1.219872 0.90041155E+01 0.91347243E+02 1.910430 1.771747 -1.152073 2.328769 0.995005 3.708281 10.667296 0.461805 1.307355 -0.702839 -0.018660 -0.011252 -0.044995 0.049994 0.009596 0.009041 0.008573 -0.016463 0.026979 -0.018115 -0.002328 0.020443 1.977283 1.512392 -0.016969 0.212644 1.618067 -0.056864 2.801391 0.000045 20 H 5.597645 9.755919 4.886169 0.111975 1.096420 0.80543231E+01 0.79168036E+02 1.761275 1.664681 -0.944661 2.438780 0.998100 3.432128 9.599580 0.482971 1.290221 -0.707813 0.012171 0.046606 0.019588 0.051999 0.009464 0.005628 0.001802 -0.019800 -0.001923 -0.014883 -0.000088 0.014970 1.790175 1.454438 0.040842 -0.021057 2.308619 0.186520 1.607467 0.000441 21 H 5.784870 7.980315 6.358810 0.129458 0.943455 0.68032030E+01 0.65214282E+02 1.687021 1.600447 -1.232225 2.307127 0.993715 3.666424 10.709757 0.452560 1.411889 -0.680295 0.007147 0.008077 0.036366 0.037932 0.004874 0.006751 0.002725 -0.017972 0.019435 -0.015123 0.003385 0.011738 1.723510 1.467439 -0.026926 0.171248 1.419581 0.083584 2.283511 0.000236 22 H 9.783292 0.332905 0.513515 0.164786 0.893348 0.65416105E+01 0.62452511E+02 1.664055 1.601850 -1.411229 2.247326 0.992780 3.610570 10.724434 0.436165 1.470924 -0.669509 0.025318 0.014052 0.035283 0.045644 0.009840 0.009256 0.002558 -0.003210 0.022173 -0.015151 -0.000198 0.015349 1.680683 1.791950 -0.007881 0.359126 1.398030 0.039307 1.852068 0.000208 23 H 6.393045 7.427938 12.658206 0.120707 0.955565 0.70456353E+01 0.68464599E+02 1.725666 1.647998 -1.364062 2.238659 0.991377 3.890335 11.624937 0.436050 1.445520 -0.673017 0.000931 -0.010588 0.036108 0.037640 0.008761 0.002814 -0.010017 0.002286 0.025173 -0.016681 0.002824 0.013858 1.747108 1.453549 -0.006822 0.201211 1.587486 -0.257225 2.200288 0.000121 24 H 4.915933 6.287910 11.298736 0.091927 1.071454 0.79734924E+01 0.79687075E+02 1.835324 1.729391 -1.444424 2.180194 0.992085 4.098650 12.305377 0.435710 1.406595 -0.679562 -0.026581 -0.033843 0.019873 0.047400 0.011752 -0.002183 -0.004978 -0.003324 0.026182 -0.016342 0.002950 0.013392 1.868578 1.677615 0.416019 -0.061553 2.250993 -0.252883 1.677125 0.000042 25 H 5.397400 8.919706 8.412869 0.101139 1.042796 0.74484292E+01 0.73012163E+02 1.794148 1.664673 -1.276839 2.265877 0.993885 3.896304 11.497257 0.447869 1.395162 -0.682539 -0.013086 0.019097 -0.040046 0.046256 0.007054 0.002086 -0.003681 0.005392 0.031392 -0.013524 0.002305 0.011219 1.854488 1.566810 -0.103169 0.308556 1.606220 -0.202970 2.390434 0.000190 26 H 6.928294 10.114504 9.680387 0.144559 1.232037 0.96389309E+01 0.99463771E+02 1.926017 1.840812 -1.374740 2.248658 0.993281 3.626321 10.519349 0.450245 1.318322 -0.701397 0.015011 0.036232 -0.013333 0.041423 0.006892 -0.006486 -0.006864 -0.000712 0.000587 -0.007000 -0.006505 0.013505 1.925155 1.797761 0.319761 -0.021941 2.228916 -0.223812 1.748788 0.000184 27 H 10.227803 6.969228 2.320011 0.165809 0.947680 0.68454194E+01 0.66388252E+02 1.749338 1.649623 -1.640486 2.128941 0.991603 3.855647 11.708619 0.423657 1.490735 -0.664365 0.026864 0.017820 0.029394 0.043626 0.007464 0.007427 0.007766 0.004898 -0.001450 -0.009235 -0.006031 0.015266 1.806664 1.523645 0.112045 0.260515 1.655010 0.318361 2.241336 -0.000022 28 H 5.893298 4.705227 0.662052 0.116227 1.109341 0.84099932E+01 0.84421250E+02 1.831006 1.743806 -1.197586 2.310259 0.994526 3.757680 10.982249 0.450005 1.355914 -0.691963 -0.010278 0.001521 0.035121 0.036625 0.003893 -0.009534 -0.001211 0.025206 0.027040 -0.017699 -0.000759 0.018458 1.852817 1.557947 0.019203 -0.029043 1.516737 0.064844 2.483768 0.000268 29 H 2.876644 -0.571952 13.480112 0.097038 1.252005 0.93040735E+01 0.94991442E+02 1.932856 1.792728 -1.056369 2.373197 0.996241 3.694961 10.598720 0.463135 1.295350 -0.705762 -0.043429 -0.008849 0.024728 0.050753 0.006743 -0.012927 0.002732 0.018170 0.036427 -0.019094 -0.002273 0.021367 1.991864 2.554043 0.503300 -0.288959 1.700922 -0.123726 1.720626 0.000093 30 H 4.942108 0.150884 10.209463 0.102044 1.252227 0.93984360E+01 0.96223825E+02 1.936089 1.805748 -1.194297 2.315550 0.994531 3.676021 10.568700 0.459821 1.301038 -0.704795 0.011072 0.001382 -0.050038 0.051267 0.004025 -0.007776 -0.001142 0.019932 0.050937 -0.019242 -0.001142 0.020383 1.987340 1.654981 0.076312 0.144278 1.652509 -0.072974 2.654531 0.000321 31 H 6.746299 0.894851 11.437371 0.125314 1.003279 0.73092299E+01 0.71548870E+02 1.770552 1.668203 -1.384022 2.228814 0.992190 3.872369 11.543865 0.438245 1.427767 -0.676349 0.027051 0.009669 -0.021926 0.036138 0.008333 -0.005673 0.001071 0.003639 0.032814 -0.014772 0.001716 0.013056 1.823518 2.204239 0.246071 -0.312672 1.585172 -0.199277 1.681142 -0.000420 32 H 1.099709 6.033569 4.337289 0.175659 0.969910 0.71934173E+01 0.69078833E+02 1.660933 1.608402 -1.012814 2.443601 0.998231 3.199944 8.991639 0.472945 1.348607 -0.696548 -0.008972 0.028481 -0.037441 0.047891 -0.000028 0.007820 -0.010204 -0.011374 0.045184 -0.015815 -0.005515 0.021330 1.661673 1.546670 -0.067706 0.251194 1.522201 -0.223088 1.916147 -0.000071 33 H 2.515257 1.514375 6.252712 0.122635 1.200507 0.94533768E+01 0.96981941E+02 1.886839 1.818458 -1.090950 2.363483 0.996823 3.635950 10.483277 0.455147 1.311749 -0.702956 0.012542 -0.008340 -0.034787 0.037908 -0.009424 -0.009250 0.010179 -0.016310 0.026254 -0.017720 -0.004040 0.021760 1.876921 1.524924 0.012798 -0.128904 1.690921 0.042288 2.414917 0.000299 34 H 2.670170 -0.372405 7.581060 0.097004 1.219869 0.90040916E+01 0.91346944E+02 1.910426 1.771744 -1.152104 2.328757 0.995004 3.708276 10.667280 0.461805 1.307355 -0.702839 0.018660 -0.039405 -0.024464 0.049994 -0.005676 -0.011900 0.008503 -0.016240 0.027642 -0.018114 -0.002329 0.020443 1.977279 1.512390 -0.207656 -0.048825 2.723970 0.298069 1.695478 0.000045 35 H 1.630455 1.671118 10.782392 0.111976 1.096420 0.80543181E+01 0.79167952E+02 1.761273 1.664679 -0.944691 2.438768 0.998100 3.432122 9.599552 0.482972 1.290218 -0.707814 -0.012171 0.004410 0.050363 0.052000 -0.002466 -0.010731 -0.001694 -0.008901 0.030766 -0.014881 -0.000090 0.014971 1.790171 1.454437 0.032531 -0.032453 1.564398 -0.052331 2.351680 0.000441 36 H 1.443230 3.615920 9.541752 0.129459 0.943451 0.68031626E+01 0.65213795E+02 1.687016 1.600442 -1.232217 2.307131 0.993715 3.666411 10.709709 0.452561 1.411889 -0.680295 -0.007147 0.032158 0.018804 0.037932 -0.004939 -0.006704 0.002428 -0.017050 0.022202 -0.015124 0.003385 0.011738 1.723505 1.467434 -0.171284 -0.026694 2.154185 0.319351 1.548896 0.000236 37 H 2.555192 9.929718 13.672503 0.164786 0.893350 0.65416377E+01 0.62452836E+02 1.664058 1.601853 -1.411232 2.247324 0.992780 3.610577 10.724460 0.436164 1.470924 -0.669509 0.025318 -0.029301 -0.024162 0.045644 -0.005806 -0.012197 0.004839 -0.010317 0.000850 -0.015150 -0.000198 0.015349 1.680686 1.791954 -0.344356 -0.102242 1.786797 0.164079 1.463308 0.000208 38 H 13.621145 0.534162 3.205576 0.120707 0.955565 0.70456381E+01 0.68464627E+02 1.725666 1.647997 -1.364059 2.238660 0.991377 3.890334 11.624931 0.436050 1.445520 -0.673018 0.000931 -0.037616 -0.000953 0.037640 -0.000002 -0.009202 -0.004152 -0.015991 -0.029657 -0.016681 0.002823 0.013858 1.747108 1.453549 -0.193671 -0.054992 2.292753 -0.030874 1.495022 0.000121 39 H 12.144033 1.480218 4.706510 0.091927 1.071456 0.79735167E+01 0.79687400E+02 1.835328 1.729395 -1.444433 2.180190 0.992085 4.098662 12.305430 0.435709 1.406596 -0.679561 -0.026581 -0.029264 0.026152 0.047401 0.005671 -0.010523 -0.000723 -0.016582 -0.013591 -0.016342 0.002950 0.013392 1.868582 1.677619 0.185740 -0.377308 1.877883 -0.372632 2.050242 0.000042 40 H 12.625500 5.032285 3.082502 0.101138 1.042803 0.74484882E+01 0.73012914E+02 1.794157 1.664681 -1.276856 2.265869 0.993885 3.896327 11.497352 0.447867 1.395164 -0.682539 -0.013086 0.043966 -0.005946 0.046256 0.000169 -0.007353 0.002358 -0.013425 -0.025060 -0.013524 0.002304 0.011220 1.854497 1.566818 -0.325325 0.003942 2.435328 0.063123 1.561345 0.000190 41 H 14.156394 4.190519 1.557520 0.144559 1.232038 0.96389287E+01 0.99463708E+02 1.926014 1.840810 -1.374739 2.248658 0.993281 3.626320 10.519332 0.450246 1.318318 -0.701398 0.015011 0.023767 -0.030425 0.041423 0.008282 -0.004580 -0.005600 -0.004650 -0.011227 -0.007000 -0.006505 0.013505 1.925152 1.797759 0.118607 -0.297761 1.923867 -0.321713 2.053831 0.000184 42 H 2.999703 10.237633 6.801593 0.165808 0.947689 0.68455000E+01 0.66389224E+02 1.749347 1.649631 -1.640496 2.128935 0.991603 3.855670 11.708703 0.423657 1.490733 -0.664366 0.026864 -0.022541 -0.025950 0.043626 -0.004790 -0.009376 0.006818 0.007856 0.007420 -0.009236 -0.006031 0.015266 1.806673 1.523653 -0.213815 -0.186298 2.001325 0.429509 1.895043 -0.000022 43 H 13.121398 11.124424 9.463947 0.116227 1.109341 0.84099936E+01 0.84421250E+02 1.831006 1.743806 -1.197585 2.310259 0.994526 3.757680 10.982247 0.450006 1.355914 -0.691963 -0.010278 -0.032976 -0.012181 0.036625 0.010267 -0.000793 0.006616 0.000817 -0.046125 -0.017699 -0.000759 0.018458 1.852817 1.557947 0.033521 -0.009409 2.355725 0.334112 1.644779 0.000268 44 H 10.104744 -2.693113 10.571611 0.097038 1.252003 0.93040534E+01 0.94991195E+02 1.932855 1.792727 -1.056366 2.373198 0.996241 3.694959 10.598715 0.463135 1.295350 -0.705762 -0.043429 -0.026249 0.000870 0.050753 0.014369 -0.002470 0.010164 -0.004989 -0.033053 -0.019094 -0.002273 0.021367 1.991862 2.554041 0.428939 -0.390920 1.790786 -0.094884 1.630760 0.000093 45 H 12.170208 0.641970 10.882832 0.102045 1.252220 0.93983733E+01 0.96223011E+02 1.936081 1.805742 -1.194294 2.315551 0.994531 3.676010 10.568655 0.459822 1.301037 -0.704795 0.011072 0.048067 0.013976 0.051267 0.008634 -0.001456 0.009382 -0.012859 -0.047432 -0.019241 -0.001142 0.020384 1.987332 1.654974 -0.114056 -0.116750 2.603411 0.232215 1.703611 0.000321 46 H -0.481801 -0.299850 9.799217 0.125314 1.003276 0.73092059E+01 0.71548573E+02 1.770549 1.668200 -1.384020 2.228816 0.992190 3.872362 11.543838 0.438246 1.427768 -0.676349 0.027051 0.023832 -0.002506 0.036138 0.007948 -0.006200 0.006174 -0.012262 -0.014891 -0.014772 0.001716 0.013056 1.823514 2.204234 0.372910 -0.138750 1.788145 -0.134133 1.478164 -0.000420 47 H 8.327809 8.030927 7.076033 0.175659 0.969909 0.71934030E+01 0.69078646E+02 1.660930 1.608399 -1.012814 2.443601 0.998232 3.199942 8.991624 0.472947 1.348604 -0.696548 -0.008971 0.044354 -0.015677 0.047891 -0.007455 -0.002363 -0.003379 -0.032638 -0.018608 -0.015815 -0.005515 0.021330 1.661670 1.546667 -0.259867 -0.012295 2.009179 -0.066795 1.429163 -0.000071 48 H 9.743357 4.826111 10.793709 0.122635 1.200508 0.94533855E+01 0.96982045E+02 1.886839 1.818458 -1.090950 2.363483 0.996823 3.635951 10.483278 0.455147 1.311748 -0.702957 0.012542 0.030575 0.018572 0.037908 0.005927 0.011800 0.009724 -0.014894 0.030501 -0.017720 -0.004040 0.021760 1.876921 1.524924 0.126648 0.027206 2.322698 0.245052 1.783141 0.000299 49 H 9.898270 2.984726 12.184301 0.097003 1.219869 0.90040916E+01 0.91346943E+02 1.910427 1.771744 -1.152096 2.328760 0.995005 3.708278 10.667285 0.461805 1.307355 -0.702839 0.018660 0.011252 0.044996 0.049994 0.009596 0.009041 0.008573 -0.016461 0.026980 -0.018114 -0.002329 0.020443 1.977280 1.512390 -0.016969 0.212643 1.618064 -0.056864 2.801385 0.000045 50 H 8.858555 0.561016 9.260239 0.111976 1.096425 0.80543688E+01 0.79168654E+02 1.761285 1.664689 -0.944686 2.438770 0.998100 3.432139 9.599643 0.482968 1.290227 -0.707812 -0.012171 -0.046606 -0.019589 0.052000 0.009464 0.005627 0.001803 -0.019799 -0.001926 -0.014881 -0.000089 0.014970 1.790184 1.454446 0.040842 -0.021058 2.308633 0.186522 1.607475 0.000441 51 H 8.671330 2.336620 7.787598 0.129459 0.943453 0.68031868E+01 0.65214102E+02 1.687020 1.600446 -1.232228 2.307126 0.993715 3.666422 10.709756 0.452560 1.411891 -0.680295 -0.007147 -0.008077 -0.036366 0.037932 0.004874 0.006751 0.002725 -0.017972 0.019434 -0.015123 0.003385 0.011739 1.723510 1.467438 -0.026926 0.171248 1.419580 0.083584 2.283511 0.000236 52 H 4.672908 9.984030 13.632893 0.164787 0.893343 0.65415743E+01 0.62452084E+02 1.664051 1.601846 -1.411227 2.247327 0.992780 3.610561 10.724403 0.436165 1.470926 -0.669509 -0.025318 -0.014052 -0.035283 0.045644 0.009839 0.009256 0.002558 -0.003210 0.022174 -0.015150 -0.000198 0.015349 1.680678 1.791945 -0.007881 0.359123 1.398027 0.039307 1.852062 0.000208 53 H 8.063155 2.888997 1.488202 0.120707 0.955563 0.70456171E+01 0.68464370E+02 1.725663 1.647995 -1.364058 2.238661 0.991377 3.890328 11.624907 0.436050 1.445520 -0.673018 -0.000931 0.010588 -0.036108 0.037640 0.008762 0.002814 -0.010017 0.002286 0.025173 -0.016682 0.002824 0.013858 1.747105 1.453547 -0.006823 0.201211 1.587483 -0.257225 2.200286 0.000121 54 H 9.540267 4.029025 2.847672 0.091927 1.071451 0.79734744E+01 0.79686864E+02 1.835323 1.729390 -1.444427 2.180194 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0.065728 37.795912 0.43557017E+03 0.10278966E+05 10.026495 7.091285 -0.262405 1.914115 0.999382 27.978598 81.460458 0.599503 0.432935 -1.050427 0.033475 -0.024308 -0.042738 0.059481 -0.019119 0.016900 0.017779 0.005697 -0.026857 -0.036591 0.012703 0.023888 12.305014 10.946160 0.567544 -7.242473 9.935466 -3.309027 16.033418 0.001502 69 C 13.705526 14.576971 0.059556 -0.241011 35.591903 0.60985042E+03 0.15701475E+05 9.634042 8.452380 -0.416676 1.814426 0.998525 33.561996 103.056988 0.541531 0.439305 -1.043507 0.000166 0.029435 -0.021436 0.036413 0.005680 -0.017724 0.012172 -0.013064 0.017031 -0.025739 0.004837 0.020902 10.121292 9.771234 -2.294155 -2.591779 11.472933 -0.845758 9.119710 -0.004025 70 C 13.894885 8.618476 12.902514 0.083098 42.373076 0.46699853E+03 0.11193755E+05 10.872388 7.378011 -0.301655 1.892169 0.998885 28.426905 82.915709 0.584590 0.437114 -1.049828 0.006101 -0.028938 0.022983 0.037455 -0.004063 0.002612 0.014893 0.024188 -0.085282 -0.034743 0.007770 0.026973 13.983317 15.006436 -3.651727 -10.299466 9.243567 3.157204 17.699948 0.000224 71 C 0.386650 8.058299 11.931505 0.094250 37.455310 0.42354382E+03 0.99188982E+04 10.009648 7.025841 -0.202265 1.944094 0.999319 27.176910 78.654350 0.598427 0.437048 -1.048638 0.022595 -0.008228 0.020125 0.031357 0.003785 0.006805 -0.011718 0.023771 0.016082 -0.021309 0.006160 0.015149 12.306482 11.966300 -3.233749 -7.470714 11.165058 2.492720 13.788089 -0.006380 72 C 1.013400 8.850639 10.978320 -0.196472 36.270803 0.50812672E+03 0.12508396E+05 9.731611 7.669949 -0.189837 1.903260 0.998271 31.453204 94.670214 0.573102 0.434154 -1.045805 0.029426 -0.002394 0.019847 0.035574 -0.001506 0.016739 -0.001923 -0.016249 -0.083204 -0.034694 0.012215 0.022479 10.907792 9.817766 -1.688237 -5.468479 10.939575 0.820499 11.966036 0.001482 73 C 1.896100 8.277595 10.085823 0.073503 28.488381 0.37925304E+03 0.87148453E+04 8.424796 6.719075 -0.257945 1.921925 0.998793 27.800066 81.983436 0.597110 0.446397 -1.034117 0.021786 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-0.026241 -0.039770 -0.006593 0.046363 10.544209 13.638102 -0.873918 -3.951680 10.282989 1.903966 7.711538 0.000959 82 C 3.544680 12.528202 3.711452 0.092350 27.082337 0.34485048E+03 0.76908587E+04 7.963784 6.269525 0.078332 2.034944 0.999679 26.529810 75.548465 0.642529 0.427435 -1.051828 -0.020194 -0.052043 -0.002252 0.055869 0.024698 0.035612 -0.008970 0.019198 0.047414 -0.048143 0.001714 0.046429 8.888844 10.909632 -0.873001 -3.471905 9.257067 1.759288 6.499833 -0.003953 83 C 2.338290 10.585631 3.529529 0.127830 26.113551 0.32721716E+03 0.72119393E+04 7.849570 6.165064 0.081945 2.060514 0.999117 25.616064 72.828939 0.637999 0.435582 -1.045499 0.019803 0.041023 -0.014827 0.047905 0.017925 0.043426 -0.016483 -0.018494 0.101706 -0.059678 0.002358 0.057320 8.817540 10.802813 -1.115407 -3.406806 9.231272 1.139094 6.418536 -0.004356 84 C 1.259165 11.137946 4.179698 -0.130133 33.550597 0.46812300E+03 0.11299956E+05 9.338070 7.439772 -0.298491 1.893723 0.997382 29.938795 89.495441 0.572267 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11.500791 8.000637 -1.459461 -2.627565 10.759113 -3.521983 15.742622 0.009284 204 N 9.385252 1.601609 10.864724 -0.232775 36.983565 0.55707752E+03 0.13710982E+05 9.360680 7.705653 -0.087211 1.991166 0.998674 28.427089 79.318307 0.622614 0.399700 -1.092674 -0.001753 0.120794 -0.096020 0.154318 0.015908 0.017506 0.064436 0.054023 -0.009336 -0.079689 0.013659 0.066030 10.550340 5.719257 -0.262485 0.512375 12.696618 -2.494847 13.235145 0.031894 205 N 6.205705 -0.514532 2.305440 -0.265872 38.904705 0.52164558E+03 0.12623818E+05 9.593800 7.369976 0.175713 2.051106 0.999618 28.994384 80.098405 0.648191 0.390470 -1.099588 -0.049142 0.055827 -0.150819 0.168160 0.034086 -0.021257 0.110284 0.066187 -0.309726 -0.173279 0.068021 0.105257 11.302862 11.880920 6.822366 3.458121 13.749932 2.645443 8.277734 -0.001261 206 N 9.423234 2.843493 4.430655 -0.201748 35.664024 0.54478729E+03 0.13353871E+05 9.126555 7.621075 -0.138547 1.973268 0.999099 28.328935 79.269535 0.625013 0.399795 -1.090977 -0.065143 -0.080450 -0.083854 0.133219 -0.025325 -0.023346 -0.049393 -0.050445 0.031390 -0.066823 0.001863 0.064960 10.001058 8.996149 2.760331 2.635666 9.497848 -0.143802 11.509177 0.020654 207 N 6.145378 9.381907 0.449714 -0.309924 43.251245 0.62881762E+03 0.16051587E+05 10.444770 8.225460 -0.252999 1.903303 0.998926 31.037296 89.996488 0.594683 0.403485 -1.083377 0.018416 -0.034631 -0.113349 0.119944 0.024587 0.054268 -0.044642 0.002708 -0.167211 -0.102295 0.046044 0.056251 11.970426 17.217660 0.234684 0.177581 7.495934 2.527695 11.197684 0.022145 208 N 10.694326 10.664889 2.422007 -0.229707 37.016899 0.53195550E+03 0.12921860E+05 9.334268 7.491752 0.154251 2.074002 0.999245 27.928518 77.014627 0.637285 0.395661 -1.097202 -0.119174 -0.037047 -0.087395 0.152357 -0.028272 -0.064907 -0.011290 -0.038072 0.024257 -0.082992 0.021864 0.061127 10.625039 11.992834 3.810789 1.837516 7.384706 0.411726 12.497577 0.029925 209 N 12.304907 5.106284 6.886754 -0.278185 40.454460 0.60861587E+03 0.15423464E+05 10.040744 8.130660 -0.253438 1.913267 0.998610 30.506414 88.395862 0.593373 0.407324 -1.079843 0.034942 0.014017 0.104463 0.111040 -0.010533 -0.028351 -0.048540 -0.014470 -0.179895 -0.088284 0.030931 0.057353 11.500781 8.000626 2.055870 2.192596 17.326822 -1.414124 9.174895 0.009283 210 N 12.299048 9.855554 4.845145 -0.232747 36.982526 0.55705847E+03 0.13710389E+05 9.360496 7.705514 -0.087216 1.991174 0.998674 28.426562 79.316332 0.622621 0.399700 -1.092675 0.001753 -0.128335 0.085668 0.154311 -0.011808 -0.020499 0.058900 0.071247 0.042401 -0.079681 0.013649 0.066031 10.550116 5.719153 -0.568070 0.093336 14.636370 -1.872107 11.294826 0.031899 211 O 13.538018 11.605883 2.158317 -0.521646 33.207080 0.54821722E+03 0.13292723E+05 8.299955 7.346720 0.137725 2.094410 0.996039 27.823773 74.351976 0.684194 0.369203 -1.126831 -0.000938 0.017009 -0.011316 0.020451 0.011019 0.029794 -0.024773 -0.065423 -0.059118 -0.057490 0.006267 0.051223 8.934170 7.539272 -0.013500 -0.076980 9.958316 -3.688418 9.304921 0.045892 212 O 12.291837 13.409764 2.302045 -0.525476 30.172616 0.51987109E+03 0.12359062E+05 7.562080 7.013470 0.722805 2.290891 0.997961 26.963291 69.854464 0.726131 0.354815 -1.145465 0.011093 -0.012193 0.000930 0.016510 -0.011077 -0.010160 0.039348 0.065840 -0.015974 -0.059160 0.013636 0.045524 7.838495 8.309209 -1.333299 -1.954375 7.130716 -0.109918 8.075560 0.032835 213 O 10.678915 12.481921 4.873155 -0.534115 36.679375 0.55931511E+03 0.13616798E+05 8.804491 7.391760 0.149372 2.092502 0.997043 27.991189 74.715116 0.686779 0.366328 -1.130125 0.002228 0.031154 0.018133 0.036116 0.000689 -0.007941 0.027710 -0.109559 0.119376 -0.075289 0.009924 0.065365 9.614234 7.863713 1.068339 1.510523 10.883923 4.567570 10.095064 0.056444 214 O 9.059051 -0.918903 6.542431 -0.527432 29.431813 0.42012153E+03 0.94772034E+04 7.413984 6.241640 0.954174 2.362419 0.999077 26.567241 67.220893 0.780813 0.347739 -1.150332 0.013397 -0.018073 -0.037592 0.043809 -0.055948 -0.034629 -0.026445 -0.140901 0.093347 -0.117160 0.038005 0.079154 8.094949 8.261049 -2.911326 -2.596503 8.158902 2.418860 7.864897 0.010680 215 O 4.160198 4.659154 9.656197 -0.483680 38.718927 0.63686251E+03 0.16018254E+05 9.198910 7.961726 -0.146829 2.010844 0.994600 27.768820 75.369492 0.652434 0.373250 -1.124709 0.017863 -0.001236 -0.020082 0.026906 -0.040944 0.001442 0.011602 -0.036581 -0.126892 -0.045599 -0.021132 0.066731 9.967301 9.094046 -3.576508 -1.132376 11.425315 1.531241 9.382542 -0.021080 216 O 5.400133 2.799548 9.693968 -0.517857 34.400154 0.51165579E+03 0.12103815E+05 8.316503 6.970125 0.755795 2.309495 0.996274 26.679441 68.733157 0.727155 0.356069 -1.145552 -0.023555 0.021605 0.006261 0.032570 0.006242 0.057291 -0.013369 -0.037863 -0.121301 -0.082284 0.038593 0.043691 9.227712 6.479034 -2.202164 1.325285 11.260076 -4.594063 9.944025 -0.008907 217 O 8.146282 -1.491572 11.710255 -0.521647 33.207564 0.54822742E+03 0.13293028E+05 8.300023 7.346777 0.137748 2.094411 0.996039 27.824035 74.352774 0.684193 0.369202 -1.126832 0.000936 -0.015977 0.012739 0.020455 -0.025003 -0.019598 -0.038263 -0.023379 0.066998 -0.057491 0.006271 0.051220 8.934247 7.539343 0.069172 0.036376 11.512492 -3.189678 7.750906 0.045890 218 O 9.392463 -1.905968 13.471766 -0.525492 30.172951 0.51987871E+03 0.12359291E+05 7.562145 7.013530 0.722792 2.290884 0.997961 26.963452 69.855064 0.726126 0.354815 -1.145464 -0.011093 0.004608 -0.011321 0.016506 0.006285 0.013652 0.039255 0.066141 -0.015087 -0.059164 0.013640 0.045525 7.838563 8.309280 1.453452 1.866769 8.051367 0.185532 7.155042 0.032830 219 O 11.005385 0.825687 13.374014 -0.534120 36.679701 0.55932096E+03 0.13616972E+05 8.804531 7.391788 0.149411 2.092510 0.997043 27.991360 74.715574 0.686780 0.366327 -1.130126 -0.002223 0.007745 0.035210 0.036120 0.007771 0.001771 0.023964 -0.097878 0.154403 -0.075286 0.009921 0.065365 9.614281 7.863755 -1.111799 -1.478843 7.510697 3.484968 13.468391 0.056446 220 O 12.625249 6.510269 1.124357 -0.527435 29.431964 0.42012392E+03 0.94772719E+04 7.414013 6.241661 0.954166 2.362416 0.999077 26.567290 67.221096 0.780811 0.347740 -1.150332 -0.013396 -0.030273 -0.028698 0.043812 0.015875 0.063852 -0.028423 -0.134730 0.111846 -0.117156 0.038004 0.079152 8.094984 8.261087 1.582628 3.565544 6.484734 1.881547 9.539131 0.010677 221 O 3.067902 7.770483 7.387113 -0.483681 38.718932 0.63686291E+03 0.16018265E+05 9.198912 7.961730 -0.146830 2.010843 0.994600 27.768817 75.369481 0.652434 0.373250 -1.124709 -0.017864 -0.018743 -0.007313 0.026905 -0.013885 0.038544 -0.014348 0.044274 0.115673 -0.045599 -0.021132 0.066731 9.967302 9.094044 -0.014739 3.751458 8.682218 0.650860 12.125644 -0.021082 222 O 1.827967 8.374724 5.628007 -0.517868 34.399841 0.51164998E+03 0.12103648E+05 8.316480 6.970108 0.755718 2.309477 0.996273 26.679232 68.732619 0.727152 0.356072 -1.145550 0.023554 -0.000640 0.022481 0.032567 -0.052642 -0.023450 -0.034027 0.026508 0.071812 -0.082282 0.038593 0.043690 9.227683 6.479018 -1.934841 1.691821 12.740362 -4.118944 8.463668 -0.008906 223 O 0.918182 -1.288948 11.988091 -0.521639 33.207397 0.54822375E+03 0.13292915E+05 8.299984 7.346743 0.137759 2.094415 0.996039 27.823996 74.352563 0.684196 0.369201 -1.126833 0.000939 -0.017013 0.011319 0.020456 0.011022 0.029797 -0.024772 -0.065418 -0.059120 -0.057493 0.006273 0.051220 8.934203 7.539304 -0.013500 -0.076978 9.958349 -3.688435 9.304957 0.045889 224 O 2.164363 -3.092829 11.844363 -0.525493 30.172918 0.51987791E+03 0.12359269E+05 7.562145 7.013529 0.722776 2.290880 0.997961 26.963411 69.854975 0.726125 0.354816 -1.145464 -0.011092 0.012189 -0.000928 0.016506 -0.011077 -0.010157 0.039351 0.065843 -0.015986 -0.059165 0.013640 0.045525 7.838564 8.309282 -1.333309 -1.954391 7.130777 -0.109925 8.075633 0.032828 225 O 3.777285 -2.164986 9.273253 -0.534104 36.679385 0.55931494E+03 0.13616781E+05 8.804452 7.391724 0.149456 2.092523 0.997044 27.991306 74.715176 0.686786 0.366325 -1.130128 -0.002228 -0.031159 -0.018134 0.036121 0.000687 -0.007942 0.027716 -0.109561 0.119378 -0.075290 0.009919 0.065371 9.614192 7.863678 1.068337 1.510520 10.883875 4.567554 10.095024 0.056447 226 O 5.397149 11.235838 7.603977 -0.527444 29.432093 0.42012616E+03 0.94773380E+04 7.414049 6.241690 0.954136 2.362408 0.999077 26.567284 67.221202 0.780807 0.347741 -1.150330 -0.013395 0.018076 0.037593 0.043811 -0.055946 -0.034628 -0.026443 -0.140892 0.093344 -0.117154 0.038004 0.079149 8.095024 8.261135 -2.911360 -2.596532 8.158972 2.418885 7.864964 0.010675 227 O 10.296002 5.657781 4.490211 -0.483710 38.720869 0.63690223E+03 0.16019506E+05 9.199229 7.961986 -0.146778 2.010844 0.994601 27.769601 75.372264 0.652422 0.373251 -1.124708 -0.017866 0.001244 0.020071 0.026900 -0.040938 0.001440 0.011603 -0.036580 -0.126880 -0.045594 -0.021130 0.066724 9.967661 9.094343 -3.576640 -1.132407 11.425728 1.531282 9.382912 -0.021089 228 O 9.056067 7.517387 4.452440 -0.517870 34.399818 0.51164889E+03 0.12103614E+05 8.316471 6.970095 0.755725 2.309480 0.996273 26.679210 68.732513 0.727154 0.356071 -1.145550 0.023555 -0.021603 -0.006262 0.032569 0.006241 0.057288 -0.013367 -0.037862 -0.121305 -0.082282 0.038592 0.043689 9.227679 6.479012 -2.202164 1.325283 11.260049 -4.594045 9.943976 -0.008908 229 O 6.309918 11.808507 2.436153 -0.521644 33.206811 0.54821186E+03 0.13292560E+05 8.299912 7.346686 0.137723 2.094412 0.996039 27.823630 74.351495 0.684195 0.369203 -1.126831 -0.000938 0.015970 -0.012737 0.020449 -0.025000 -0.019595 -0.038265 -0.023387 0.066996 -0.057488 0.006265 0.051223 8.934120 7.539232 0.069166 0.036380 11.512320 -3.189629 7.750809 0.045893 230 O 5.063737 12.222903 0.674642 -0.525470 30.172475 0.51986790E+03 0.12358967E+05 7.562052 7.013445 0.722810 2.290894 0.997961 26.963228 69.854226 0.726133 0.354814 -1.145466 0.011094 -0.004614 0.011328 0.016513 0.006290 0.013652 0.039253 0.066130 -0.015099 -0.059158 0.013634 0.045524 7.838467 8.309181 1.453439 1.866747 8.051266 0.185535 7.154953 0.032836 231 O 3.450815 9.491248 0.772394 -0.534119 36.679170 0.55931141E+03 0.13616692E+05 8.804480 7.391753 0.149331 2.092494 0.997043 27.991038 74.714767 0.686777 0.366330 -1.130123 0.002228 -0.007745 -0.035202 0.036113 0.007771 0.001769 0.023962 -0.097882 0.154395 -0.075287 0.009924 0.065362 9.614219 7.863704 -1.111790 -1.478831 7.510661 3.484943 13.468291 0.056443 232 O 1.830951 3.806666 13.022051 -0.527427 29.431796 0.42012134E+03 0.94771967E+04 7.413973 6.241631 0.954194 2.362424 0.999077 26.567277 67.220942 0.780815 0.347738 -1.150333 0.013398 0.030270 0.028697 0.043810 0.015874 0.063855 -0.028425 -0.134738 0.111849 -0.117162 0.038006 0.079156 8.094936 8.261038 1.582616 3.565518 6.484702 1.881537 9.539069 0.010682 233 O 11.388298 2.546452 6.759295 -0.483706 38.720891 0.63690230E+03 0.16019506E+05 9.199223 7.961979 -0.146760 2.010849 0.994601 27.769615 75.372264 0.652423 0.373251 -1.124709 0.017866 0.018733 0.007320 0.026902 -0.013882 0.038540 -0.014346 0.044268 0.115668 -0.045594 -0.021130 0.066724 9.967656 9.094339 -0.014747 3.751600 8.682549 0.650882 12.126081 -0.021092 234 O 12.628233 1.942211 8.518401 -0.517862 34.400123 0.51165423E+03 0.12103769E+05 8.316497 6.970113 0.755792 2.309495 0.996274 26.679412 68.733056 0.727156 0.356069 -1.145552 -0.023558 0.000641 -0.022486 0.032573 -0.052642 -0.023450 -0.034028 0.026509 0.071810 -0.082283 0.038592 0.043690 9.227711 6.479029 -1.934853 1.691832 12.740406 -4.118972 8.463697 -0.008909 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 14.083004 The total net atomic charge of the unit cell is -0.000003 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= 14944 The rms potential error without charges in kcal/mol is= 16.86347 The rms potential error with partial charges in kcal/mol is= 2.25554 The RRMSE value at monopole order= 0.13375 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.27680 The RRMSE value at monopole order with cloud penetration is= 0.13501 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.39148 The RRMSE value at dipole order= 0.08251 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.40999 The RRMSE value at dipole order with cloud penetration= 0.08361 ****************************************************** 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.