268 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.615000 0.000000 0.000000 }, { 0.000000 18.615000 0.000000 }, { -9.307608 -9.307608 18.160435 }] Cu 5.279724 13.349699 8.085026 0.923813 Cu 13.335179 5.265205 8.085026 0.897332 Cu 13.349699 13.335179 8.085026 0.924892 Cu 5.265205 5.279724 8.085026 0.922793 Cu 4.027668 -4.042307 10.075409 0.923823 Cu -4.027787 4.042187 10.075409 0.897535 Cu -4.042307 -4.027787 10.075409 0.924854 Cu 4.042187 4.027668 10.075409 0.922756 Cu 13.261326 0.024200 0.000000 0.555306 Cu 5.353674 -0.024199 0.000000 0.555288 Cu 0.024200 5.353674 0.000000 0.554503 Cu -0.024199 13.261326 0.000000 0.554462 H 4.381915 9.380043 9.359888 0.158064 H 3.920242 7.231851 12.926598 0.149937 H 3.990979 11.338319 12.999239 0.143825 H 1.438858 8.216579 13.758346 0.135850 H 6.340187 10.323797 13.769242 0.119681 H -0.176935 7.628334 15.614342 0.141134 H 8.058341 -7.544752 15.487219 0.136931 H -4.382027 9.234846 9.359888 0.158486 H -3.920396 11.382996 12.926598 0.150062 H -3.991133 7.276526 12.999239 0.144403 H -1.439021 10.398257 13.758346 0.136027 H -6.340351 8.291039 13.769242 0.118783 H 0.176750 -7.628520 15.614342 0.140980 H 10.556474 7.544567 15.487219 0.135430 H 9.380043 -4.382027 9.359888 0.159322 H 7.231851 -3.920396 12.926598 0.149106 H 11.338319 -3.991133 12.999239 0.143720 H 8.216579 -1.439021 13.758346 0.136464 H 10.323797 -6.340351 13.769242 0.119840 H 7.628334 0.176750 15.614342 0.138794 H -7.544752 10.556474 15.487219 0.136039 H 9.234846 4.381915 9.359888 0.158748 H 11.382996 3.920242 12.926598 0.150313 H 7.276526 3.990979 12.999239 0.144371 H 10.398257 1.438858 13.758346 0.136273 H 8.291039 6.340187 13.769242 0.120141 H -7.628520 -0.176935 15.614342 0.139249 H 7.544567 8.058341 15.487219 0.135947 H 4.925477 -0.072651 8.800547 0.158055 H 5.387150 2.075541 5.233837 0.149928 H 5.316413 -2.030927 5.161196 0.143817 H 7.868534 1.090813 4.402089 0.135838 H 2.967205 -1.016405 4.391193 0.119675 H 9.484327 1.679058 2.546093 0.141113 H 1.249051 16.852144 2.673216 0.136927 H 13.689419 0.072546 8.800547 0.158486 H 13.227788 -2.075604 5.233837 0.150073 H 13.298525 2.030866 5.161196 0.144409 H 10.746413 -1.090865 4.402089 0.136039 H 15.647743 1.016353 4.391193 0.118790 H 9.130642 16.935912 2.546093 0.141000 H -1.249082 1.762825 2.673216 0.135434 H -0.072651 13.689419 8.800547 0.159321 H 2.075541 13.227788 5.233837 0.149102 H -2.030927 13.298525 5.161196 0.143716 H 1.090813 10.746413 4.402089 0.136460 H -1.016405 15.647743 4.391193 0.119834 H 1.679058 9.130642 2.546093 0.138799 H 16.852144 -1.249082 2.673216 0.136035 H 0.072546 4.925477 8.800547 0.158745 H -2.075604 5.387150 5.233837 0.150318 H 2.030866 5.316413 5.161196 0.144381 H -1.090865 7.868534 4.402089 0.136275 H 1.016353 2.967205 4.391193 0.120146 H 16.935912 9.484327 2.546093 0.139242 H 1.762825 1.249051 2.673216 0.135952 H 9.283301 16.898697 0.000000 0.135052 H 17.565114 1.492923 0.000000 0.142162 H 9.331700 1.716303 0.000000 0.135034 H 1.049886 17.122077 0.000000 0.142160 H 16.898697 9.331700 0.000000 0.134800 H 1.492923 1.049886 0.000000 0.141417 H 1.716303 9.283301 0.000000 0.134810 H 17.122077 17.565114 0.000000 0.141414 C 4.281388 11.816740 10.431354 0.585250 C 4.184590 6.826058 10.456778 0.573543 C 4.206924 10.487625 11.085130 0.003158 C 4.275804 9.361422 10.304231 -0.090065 C 4.171556 8.179365 11.052441 0.002559 C 4.000289 8.065805 12.479851 -0.166886 C 3.959332 9.305560 13.148155 0.113368 C 4.041242 10.519262 12.516172 -0.160226 C 3.905340 9.294382 14.651839 -0.073104 C 5.018513 9.759753 15.338303 0.183446 C 2.743760 8.806665 15.309247 0.182480 C 1.587772 8.305926 14.691792 -0.195344 C 6.219184 10.271670 14.709952 -0.193002 C 6.606363 -8.218623 16.932790 0.242166 C 1.418362 8.251929 16.918261 0.257116 C 0.705415 7.970850 15.701512 -0.183050 C 7.205773 -7.926360 15.657927 -0.194368 C -4.281512 6.798136 10.431354 0.582533 C -4.184714 11.788817 10.456778 0.574189 C -4.207056 8.127243 11.085130 0.006718 C -4.275927 9.253455 10.304231 -0.091838 C -4.171687 10.435503 11.052441 0.002035 C -4.000438 10.549046 12.479851 -0.167407 C -3.959489 9.309283 13.148155 0.113045 C -4.041391 8.095589 12.516172 -0.159466 C -3.905514 9.320443 14.651839 -0.072994 C -5.018695 8.855064 15.338303 0.184605 C -2.743942 9.808152 15.309247 0.180550 C -1.587947 10.308900 14.691792 -0.195144 C -6.219359 8.343156 14.709952 -0.193554 C -6.606564 8.218422 16.932790 0.243198 C -1.418564 -8.252130 16.918261 0.254713 C -0.705602 -7.971036 15.701512 -0.181933 C -7.205960 7.926174 15.657927 -0.192360 C 11.816740 -4.281512 10.431354 0.586772 C 6.826058 -4.184714 10.456778 0.574351 C 10.487625 -4.207056 11.085130 0.004352 C 9.361422 -4.275927 10.304231 -0.093182 C 8.179365 -4.171687 11.052441 0.003384 C 8.065805 -4.000438 12.479851 -0.165695 C 9.305560 -3.959489 13.148155 0.112551 C 10.519262 -4.041391 12.516172 -0.159183 C 9.294382 -3.905514 14.651839 -0.073744 C 9.759753 -5.018695 15.338303 0.182966 C 8.806665 -2.743942 15.309247 0.182712 C 8.305926 -1.587947 14.691792 -0.197024 C 10.271670 -6.219359 14.709952 -0.193911 C -8.218623 -6.606564 16.932790 0.241774 C 8.251929 -1.418564 16.918261 0.255688 C 7.970850 -0.705602 15.701512 -0.180030 C -7.926360 -7.205960 15.657927 -0.193206 C 6.798136 4.281388 10.431354 0.586395 C 11.788817 4.184590 10.456778 0.569544 C 8.127243 4.206924 11.085130 0.004374 C 9.253455 4.275804 10.304231 -0.093512 C 10.435503 4.171556 11.052441 0.005696 C 10.549046 4.000289 12.479851 -0.167989 C 9.309283 3.959332 13.148155 0.113444 C 8.095589 4.041242 12.516172 -0.162353 C 9.320443 3.905340 14.651839 -0.073322 C 8.855064 5.018513 15.338303 0.182148 C 9.808152 2.743760 15.309247 0.182576 C 10.308900 1.587772 14.691792 -0.195533 C 8.343156 6.219184 14.709952 -0.193516 C 8.218422 6.606363 16.932790 0.242233 C -8.252130 1.418362 16.918261 0.254624 C -7.971036 0.705415 15.701512 -0.179964 C 7.926174 7.205773 15.657927 -0.192988 C 5.026004 -2.509348 7.729081 0.585249 C 5.122802 2.481334 7.703657 0.573541 C 5.100468 -1.180233 7.075305 0.003153 C 5.031588 -0.054030 7.856204 -0.090066 C 5.135836 1.128027 7.107994 0.002554 C 5.307103 1.241587 5.680584 -0.166886 C 5.348060 0.001832 5.012280 0.113364 C 5.266150 -1.211870 5.644263 -0.160224 C 5.402052 0.013010 3.508596 -0.073105 C 4.288879 -0.452361 2.822132 0.183442 C 6.563632 0.500727 2.851188 0.182474 C 7.719620 1.001466 3.468643 -0.195346 C 3.088208 -0.964278 3.450483 -0.193000 C 2.701029 17.526015 1.227645 0.242158 C 7.889030 1.055463 1.242174 0.257106 C 8.601977 1.336542 2.458923 -0.183062 C 2.101619 17.233752 2.502508 -0.194370 C 13.588904 2.509256 7.729081 0.582538 C 13.492106 -2.481425 7.703657 0.574191 C 13.514448 1.180149 7.075305 0.006718 C 13.583319 0.053937 7.856204 -0.091840 C 13.479079 -1.128111 7.107994 0.002039 C 13.307830 -1.241654 5.680584 -0.167410 C 13.266881 -0.001891 5.012280 0.113047 C 13.348783 1.211803 5.644263 -0.159462 C 13.212906 -0.013051 3.508596 -0.072992 C 14.326087 0.452328 2.822132 0.184609 C 12.051334 -0.500760 2.851188 0.180556 C 10.895339 -1.001508 3.468643 -0.195141 C 15.526751 0.964236 3.450483 -0.193556 C 15.913956 1.088970 1.227645 0.243205 C 10.725956 17.559522 1.242174 0.254722 C 10.012994 17.278428 2.458923 -0.181920 C 16.513352 1.381218 2.502508 -0.192359 C -2.509348 13.588904 7.729081 0.586772 C 2.481334 13.492106 7.703657 0.574352 C -1.180233 13.514448 7.075305 0.004351 C -0.054030 13.583319 7.856204 -0.093182 C 1.128027 13.479079 7.107994 0.003382 C 1.241587 13.307830 5.680584 -0.165692 C 0.001832 13.266881 5.012280 0.112551 C -1.211870 13.348783 5.644263 -0.159181 C 0.013010 13.212906 3.508596 -0.073744 C -0.452361 14.326087 2.822132 0.182964 C 0.500727 12.051334 2.851188 0.182710 C 1.001466 10.895339 3.468643 -0.197026 C -0.964278 15.526751 3.450483 -0.193912 C 17.526015 15.913956 1.227645 0.241770 C 1.055463 10.725956 1.242174 0.255687 C 1.336542 10.012994 2.458923 -0.180034 C 17.233752 16.513352 2.502508 -0.193210 C 2.509256 5.026004 7.729081 0.586395 C -2.481425 5.122802 7.703657 0.569546 C 1.180149 5.100468 7.075305 0.004379 C 0.053937 5.031588 7.856204 -0.093516 C -1.128111 5.135836 7.107994 0.005692 C -1.241654 5.307103 5.680584 -0.167983 C -0.001891 5.348060 5.012280 0.113445 C 1.211803 5.266150 5.644263 -0.162356 C -0.013051 5.402052 3.508596 -0.073324 C 0.452328 4.288879 2.822132 0.182150 C -0.500760 6.563632 2.851188 0.182578 C -1.001508 7.719620 3.468643 -0.195532 C 0.964236 3.088208 3.450483 -0.193516 C 1.088970 2.701029 1.227645 0.242236 C 17.559522 7.889030 1.242174 0.254626 C 17.278428 8.601977 2.458923 -0.179962 C 1.381218 2.101619 2.502508 -0.192984 C 10.147037 17.293335 0.000000 -0.248748 C 16.641810 1.267681 0.000000 -0.242631 C 8.467964 1.321665 0.000000 -0.248762 C 1.973190 17.347319 0.000000 -0.242633 C 17.293335 8.467964 0.000000 -0.248130 C 1.267681 1.973190 0.000000 -0.240936 C 1.321665 10.147037 0.000000 -0.248131 C 17.347319 16.641810 0.000000 -0.240937 N 2.611585 8.719167 16.707600 -0.368989 N 5.310760 9.877020 16.718496 -0.388863 N -2.611784 9.895635 16.707600 -0.367255 N -5.310959 8.737782 16.718496 -0.388660 N 8.719167 -2.611784 16.707600 -0.367373 N 9.877020 -5.310959 16.718496 -0.388446 N 9.895635 2.611585 16.707600 -0.367463 N 8.737782 5.310760 16.718496 -0.387941 N 6.695807 0.588225 1.452835 -0.368984 N 3.996632 -0.569628 1.441939 -0.388853 N 11.919176 -0.588243 1.452835 -0.367260 N 14.618351 0.569610 1.441939 -0.388668 N 0.588225 11.919176 1.452835 -0.367370 N -0.569628 14.618351 1.441939 -0.388440 N -0.588243 6.695807 1.452835 -0.367466 N 0.569610 3.996632 1.441939 -0.387946 O 4.804477 11.740426 9.210973 -0.570223 O 3.812287 12.864762 10.888997 -0.507982 O 3.927700 5.684956 10.874468 -0.512350 O 4.899413 6.814897 9.210973 -0.615205 O 13.810414 6.874465 9.210973 -0.563701 O -3.812417 5.750109 10.888997 -0.500355 O -3.927830 12.929914 10.874468 -0.512992 O 13.715477 11.799994 9.210973 -0.615586 O 11.740426 13.810414 9.210973 -0.570965 O 12.864762 -3.812417 10.888997 -0.509313 O 5.684956 -3.927830 10.874468 -0.513188 O 6.814897 13.715477 9.210973 -0.615960 O 6.874465 4.804477 9.210973 -0.569981 O 5.750109 3.812287 10.888997 -0.508464 O 12.929914 3.927700 10.874468 -0.508659 O 11.799994 4.899413 9.210973 -0.614021 O 4.502915 -2.433034 8.949462 -0.570222 O 5.495105 -3.557370 7.271438 -0.507984 O 5.379692 3.622436 7.285967 -0.512353 O 4.407979 2.492495 8.949462 -0.615204 O -4.503022 2.432927 8.949462 -0.563732 O 13.119809 3.557283 7.271438 -0.500319 O 13.235222 -3.622522 7.285967 -0.513000 O -4.408085 -2.492602 8.949462 -0.615579 O -2.433034 -4.503022 8.949462 -0.570958 O -3.557370 13.119809 7.271438 -0.509319 O 3.622436 13.235222 7.285967 -0.513186 O 2.492495 -4.408085 8.949462 -0.615957 O 2.432927 4.502915 8.949462 -0.569981 O 3.557283 5.495105 7.271438 -0.508465 O -3.622522 5.379692 7.285967 -0.508615 O -2.492602 4.407979 8.949462 -0.614051 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 5.279724 13.349699 8.085026 0.923813 50.273069 0.70545018E+03 0.17561144E+05 11.908597 9.193182 0.920827 2.243735 0.995691 38.915847 93.455479 0.547675 0.449259 -1.113023 0.060569 -0.059953 -0.087861 0.122403 0.044953 0.079158 -0.072652 0.008808 -0.147573 -0.143085 0.064893 0.078191 15.943939 17.428482 2.033692 5.619919 16.242320 -4.976651 14.161016 0.682962 2 Cu 13.335179 5.265205 8.085026 0.897332 52.693631 0.74496919E+03 0.18827277E+05 12.347295 9.505617 0.820909 2.206680 0.995390 39.534508 96.126270 0.532848 0.454835 -1.107950 -0.058157 0.058212 -0.083708 0.117379 0.042939 -0.078054 0.072386 0.009301 -0.152860 -0.141895 0.064307 0.077589 16.576934 18.131544 2.114293 -5.876463 16.873007 5.192453 14.726250 -0.000331 3 Cu 13.349699 13.335179 8.085026 0.924892 50.223875 0.70465211E+03 0.17535988E+05 11.900534 9.187616 0.920287 2.243887 0.995734 38.898236 93.393437 0.547884 0.449223 -1.113066 -0.060360 -0.059404 -0.087716 0.121927 -0.045008 -0.072470 -0.079376 -0.009476 -0.148231 -0.143212 0.064566 0.078645 15.931906 16.227680 -2.032518 -4.970480 17.419600 -5.615554 14.148438 -0.696612 4 Cu 5.265205 5.279724 8.085026 0.922793 50.400469 0.70752955E+03 0.17626924E+05 11.930510 9.208631 0.917064 2.242101 0.995767 38.955244 93.605562 0.547013 0.449445 -1.112841 0.060511 0.060322 -0.087722 0.122456 -0.045284 0.071219 0.078820 -0.008472 -0.147296 -0.141961 0.064157 0.077804 15.976497 16.284172 -2.038156 4.989965 17.458135 5.629810 14.187184 0.682603 5 Cu 4.027668 -4.042307 10.075409 0.923823 50.271596 0.70542878E+03 0.17560457E+05 11.908298 9.192987 0.920873 2.243750 0.995691 38.915655 93.454235 0.547687 0.449253 -1.113028 -0.060567 0.059953 0.087860 0.122402 0.044954 0.079160 -0.072654 0.008807 -0.147579 -0.143089 0.064896 0.078193 15.943484 17.427983 2.033632 5.619723 16.241862 -4.976480 14.160605 -0.696643 6 Cu -4.027787 4.042187 10.075409 0.897535 52.677388 0.74471601E+03 0.18819017E+05 12.343982 9.503343 0.821463 2.206891 0.995391 39.532128 96.111348 0.532975 0.454772 -1.108004 0.058143 -0.058185 0.083687 0.117345 0.042850 -0.077939 0.072266 0.009333 -0.152723 -0.141676 0.064183 0.077493 16.572047 18.126216 2.113665 -5.874490 16.868012 5.190649 14.721914 0.001842 7 Cu -4.042307 -4.027787 10.075409 0.924854 50.227434 0.70470698E+03 0.17537741E+05 11.901224 9.188086 0.920142 2.243835 0.995734 38.898924 93.396908 0.547858 0.449234 -1.113056 0.060364 0.059406 0.087721 0.121934 -0.045004 -0.072464 -0.079370 -0.009474 -0.148224 -0.143201 0.064561 0.078639 15.932926 16.228696 -2.032646 -4.970843 17.420743 -5.615987 14.149340 0.682933 8 Cu 4.042187 4.027668 10.075409 0.922756 50.403325 0.70757447E+03 0.17628357E+05 11.931053 9.209006 0.916955 2.242059 0.995767 38.955856 93.608458 0.546993 0.449453 -1.112834 -0.060515 -0.060326 0.087725 0.122462 -0.045284 0.071222 0.078822 -0.008473 -0.147304 -0.141966 0.064160 0.077806 15.977292 16.285014 -2.038260 4.990278 17.458970 5.630109 14.187893 -0.696256 9 Cu 13.261326 0.024200 0.000000 0.555306 80.301589 0.13698775E+04 0.40416794E+05 16.217160 12.936409 0.963423 2.130911 0.997762 49.113551 130.094682 0.453157 0.458118 -1.103175 -0.006238 -0.015136 -0.000058 0.016371 -0.015431 0.000871 -0.000139 -0.049333 -0.044054 -0.021842 -0.014598 0.036441 19.089619 25.373290 4.036449 0.004341 8.944990 0.002341 22.950578 0.708615 10 Cu 5.353674 -0.024199 0.000000 0.555288 80.304480 0.13699319E+04 0.40418856E+05 16.217646 12.936743 0.963348 2.130886 0.997762 49.114061 130.097375 0.453147 0.458123 -1.103170 0.006236 0.015138 0.000057 0.016373 -0.015436 0.000871 -0.000140 -0.049353 -0.044072 -0.021850 -0.014604 0.036455 19.090227 25.374168 4.036639 0.004352 8.945241 0.002342 22.951272 0.708492 11 Cu 0.024200 5.353674 0.000000 0.554503 80.419344 0.13724782E+04 0.40514512E+05 16.235271 12.951086 0.958495 2.129280 0.997804 49.146447 130.234256 0.452754 0.458288 -1.103024 -0.014942 0.006349 -0.000242 0.016237 0.015758 -0.000374 0.000375 0.048994 -0.043645 -0.021883 -0.014520 0.036403 19.110907 8.954215 -4.041780 -0.001559 25.404671 -0.000227 22.973837 -0.722499 12 Cu -0.024199 13.261326 0.000000 0.554462 80.422162 0.13725350E+04 0.40516661E+05 16.235743 12.951435 0.958431 2.129258 0.997804 49.146944 130.236898 0.452744 0.458293 -1.103019 0.014943 -0.006350 0.000242 0.016238 0.015767 -0.000374 0.000375 0.049007 -0.043662 -0.021891 -0.014526 0.036417 19.111500 8.954432 -4.041867 -0.001552 25.405473 -0.000253 22.974596 0.708149 13 H 4.381915 9.380043 9.359888 0.158064 1.136206 0.83659401E+01 0.82282120E+02 1.746256 1.653755 -1.184866 2.347094 0.996480 3.244563 8.818587 0.507991 1.225911 -0.723305 0.007597 0.001333 -0.046963 0.047592 -0.000722 0.000254 -0.000153 0.002660 0.056683 -0.010961 -0.007937 0.018897 1.777213 1.350381 0.004773 -0.022144 1.707287 -0.037369 2.273971 0.000521 14 H 3.920242 7.231851 12.926598 0.149937 1.199890 0.93199310E+01 0.94426328E+02 1.835759 1.766647 -1.187233 2.342170 0.995998 3.361236 9.353900 0.481401 1.255794 -0.717037 -0.002383 -0.038050 0.022504 0.044271 -0.000838 -0.001439 -0.010296 -0.020667 0.009002 -0.012204 -0.004416 0.016620 1.848700 1.507341 -0.012378 -0.061873 2.172090 -0.143144 1.866667 -0.000198 15 H 3.990979 11.338319 12.999239 0.143825 1.218816 0.94870152E+01 0.96084312E+02 1.818873 1.753605 -1.194229 2.333420 0.995733 3.349177 9.173536 0.497529 1.215528 -0.726384 -0.004247 0.037040 0.022965 0.043788 -0.001092 -0.006160 0.011590 -0.020072 0.006627 -0.014173 -0.004192 0.018365 1.827644 1.486777 -0.016482 0.032992 2.128266 0.148241 1.867890 -0.000191 16 H 1.438858 8.216579 13.758346 0.135850 1.168426 0.83902353E+01 0.82186560E+02 1.747152 1.632589 -0.948178 2.437583 0.998792 3.235816 8.640799 0.524890 1.191272 -0.732002 -0.012501 -0.006578 -0.036877 0.039490 0.008081 0.008174 0.004154 0.014933 0.035153 -0.016873 -0.001289 0.018162 1.804222 1.609388 0.016869 0.057777 1.338751 0.140265 2.464529 0.000306 17 H 6.340187 10.323797 13.769242 0.119681 1.210327 0.90249178E+01 0.90230111E+02 1.796804 1.698044 -1.047757 2.374854 0.998338 3.414864 9.279704 0.511343 1.198080 -0.729339 0.012384 0.002714 -0.039249 0.041245 0.007836 -0.009007 -0.001419 0.013366 0.034329 -0.016277 -0.001280 0.017557 1.855137 1.615684 0.055999 0.083479 1.459198 -0.121694 2.490529 0.000750 18 H -0.176935 7.628334 15.614342 0.141134 1.229468 0.88319201E+01 0.87831609E+02 1.837444 1.699157 -0.844535 2.496348 0.999200 3.221333 8.732785 0.502420 1.225866 -0.725113 -0.038590 -0.011947 -0.006371 0.040896 0.012961 -0.000229 0.001830 0.026731 0.020260 -0.022105 0.006836 0.015268 1.939238 2.721792 0.291701 0.140335 1.538853 0.064838 1.557069 0.000360 19 H 8.058341 -7.544752 15.487219 0.136931 1.041516 0.71702263E+01 0.69284801E+02 1.755229 1.605842 -1.360480 2.233705 0.994985 3.727148 10.749058 0.469999 1.348666 -0.691672 0.028432 0.016727 -0.006185 0.033563 0.008492 0.002202 0.001784 0.002785 0.036700 -0.014722 0.001725 0.012997 1.869671 2.432631 0.588997 -0.117669 1.725339 -0.111648 1.451042 0.000518 20 H -4.382027 9.234846 9.359888 0.158486 1.135211 0.83569475E+01 0.82165306E+02 1.744528 1.652303 -1.190539 2.344526 0.996401 3.243130 8.810974 0.508513 1.225076 -0.723483 -0.008300 -0.001094 -0.046932 0.047673 -0.001023 -0.000482 -0.000004 0.003014 0.057057 -0.011332 -0.007696 0.019028 1.775397 1.349361 0.004780 0.022116 1.705960 0.037340 2.270869 -0.000237 21 H -3.920396 11.382996 12.926598 0.150062 1.198328 0.93034320E+01 0.94206275E+02 1.832980 1.764101 -1.184749 2.342998 0.996050 3.360044 9.344347 0.482208 1.254396 -0.717321 0.002753 0.038144 0.022324 0.044282 -0.000992 0.001323 0.010280 -0.020747 0.009218 -0.012272 -0.004360 0.016631 1.845937 1.505434 -0.012359 0.061747 2.168548 0.142888 1.863831 0.000182 22 H -3.991133 7.276526 12.999239 0.144403 1.219062 0.94886127E+01 0.96099874E+02 1.818531 1.753261 -1.198106 2.331409 0.995638 3.349154 9.171990 0.497811 1.214847 -0.726521 0.004051 -0.037091 0.022960 0.043810 -0.001186 0.006216 -0.011589 -0.019739 0.006378 -0.014053 -0.004244 0.018297 1.827277 1.486444 -0.016486 -0.032942 2.127891 -0.148237 1.867496 -0.000006 23 H -1.439021 10.398257 13.758346 0.136027 1.170252 0.84073745E+01 0.82404772E+02 1.749701 1.634824 -0.950166 2.436720 0.998802 3.238329 8.652998 0.524205 1.192100 -0.731801 0.012514 0.006679 -0.036582 0.039236 0.007878 -0.008154 -0.004294 0.015034 0.035733 -0.016867 -0.001392 0.018259 1.806941 1.611672 0.016925 -0.057817 1.340405 -0.140527 2.468745 0.000303 24 H -6.340351 8.291039 13.769242 0.118783 1.209891 0.90200209E+01 0.90152293E+02 1.794803 1.696341 -1.038360 2.378454 0.998425 3.415597 9.274623 0.512256 1.196328 -0.729740 -0.012322 -0.003183 -0.039844 0.041827 0.007635 0.009274 0.001181 0.012987 0.034223 -0.016065 -0.001555 0.017620 1.853009 1.614102 0.055867 -0.083351 1.457910 0.121556 2.487017 0.000734 25 H 0.176750 -7.628520 15.614342 0.140980 1.233648 0.88657576E+01 0.88225404E+02 1.838469 1.699891 -0.837508 2.498088 0.999264 3.227805 8.744415 0.503583 1.222243 -0.725872 0.038539 0.011829 -0.006367 0.040813 0.012870 0.000202 -0.001750 0.027096 0.020207 -0.022155 0.006811 0.015344 1.940429 2.724211 0.292221 -0.140440 1.539525 -0.064880 1.557550 0.000370 26 H 10.556474 7.544567 15.487219 0.135430 1.047105 0.72119626E+01 0.69746665E+02 1.756722 1.606823 -1.347123 2.237944 0.995171 3.731519 10.744725 0.471761 1.342499 -0.692888 -0.028783 -0.016952 -0.006309 0.033995 0.008756 -0.002249 -0.001613 0.002745 0.036339 -0.014922 0.002051 0.012871 1.871453 2.435812 0.590309 0.118112 1.726755 0.111923 1.451792 0.000416 27 H 9.380043 -4.382027 9.359888 0.159322 1.129850 0.83101140E+01 0.81607724E+02 1.740984 1.649254 -1.186782 2.347477 0.996451 3.235367 8.790848 0.508139 1.227438 -0.722979 0.001431 -0.007914 -0.046326 0.047019 0.000510 -0.000199 -0.000381 -0.002702 0.056912 -0.010930 -0.008048 0.018977 1.771704 1.702546 -0.004739 -0.037106 1.347259 0.021935 2.265307 -0.000039 28 H 7.231851 -3.920396 12.926598 0.149106 1.199005 0.93071146E+01 0.94224597E+02 1.831004 1.762297 -1.173089 2.346979 0.996226 3.361894 9.339388 0.483485 1.251337 -0.717975 -0.038637 0.002796 0.022381 0.044739 0.001058 -0.010335 0.001378 0.020578 0.009258 -0.012238 -0.004394 0.016632 1.843842 2.165890 0.012312 -0.142640 1.503985 0.061597 1.861650 -0.000172 29 H 11.338319 -3.991133 12.999239 0.143720 1.218674 0.94827349E+01 0.96008062E+02 1.816569 1.751433 -1.186856 2.335754 0.995758 3.349552 9.166109 0.498709 1.213067 -0.726920 0.037037 0.004205 0.022890 0.043742 0.001130 0.011551 0.006167 0.020184 0.006884 -0.014216 -0.004160 0.018376 1.825289 2.125467 0.016459 0.148252 1.485075 -0.032924 1.865325 0.000218 30 H 8.216579 -1.439021 13.758346 0.136464 1.167036 0.83795966E+01 0.82064989E+02 1.746628 1.632230 -0.948163 2.437861 0.998785 3.233857 8.637636 0.524567 1.192259 -0.731773 -0.006511 0.012690 -0.036585 0.039266 -0.007795 0.004192 -0.008072 -0.014997 0.034949 -0.016661 -0.001330 0.017991 1.803635 1.338544 -0.016854 0.140105 1.609141 -0.057706 2.463222 -0.000292 31 H 10.323797 -6.340351 13.769242 0.119840 1.207903 0.90032112E+01 0.89954064E+02 1.793899 1.695605 -1.039841 2.378078 0.998383 3.412349 9.268195 0.511917 1.197521 -0.729463 0.002863 -0.012227 -0.039512 0.041460 -0.007851 -0.001386 0.009229 -0.013032 0.033357 -0.016067 -0.001469 0.017536 1.851975 1.457287 -0.055901 -0.121278 1.613438 -0.083312 2.485200 -0.000743 32 H 7.628334 0.176750 15.614342 0.138794 1.234470 0.88711509E+01 0.88269425E+02 1.837111 1.698724 -0.829734 2.500342 0.999370 3.231192 8.745643 0.504636 1.219824 -0.726421 -0.012139 0.039743 -0.006143 0.042007 -0.012913 0.001752 -0.000044 -0.026897 0.021194 -0.022265 0.007093 0.015172 1.938948 1.538526 -0.291824 0.064821 2.721736 -0.140387 1.556582 -0.000390 33 H -7.544752 10.556474 15.487219 0.136039 1.048085 0.72226005E+01 0.69902526E+02 1.760511 1.610032 -1.365645 2.230448 0.995029 3.737948 10.781035 0.470219 1.345881 -0.692183 0.016989 -0.028828 -0.005954 0.033987 -0.008570 0.001618 -0.002264 -0.002534 0.037572 -0.014928 0.001692 0.013235 1.875774 1.730642 -0.592423 -0.112270 2.441961 0.118469 1.454718 -0.000524 34 H 9.234846 4.381915 9.359888 0.158748 1.139525 0.84018804E+01 0.82768798E+02 1.753861 1.660644 -1.201091 2.340648 0.996275 3.250357 8.857026 0.505136 1.230857 -0.722188 -0.001537 0.007554 -0.046726 0.047358 0.000635 0.000377 0.000372 -0.003238 0.056590 -0.011174 -0.007700 0.018874 1.785121 1.715708 -0.004775 0.037608 1.355409 -0.022204 2.284244 0.000282 35 H 11.382996 3.920242 12.926598 0.150313 1.201704 0.93393515E+01 0.94682964E+02 1.838367 1.769071 -1.198192 2.337579 0.995996 3.364399 9.369096 0.480780 1.256623 -0.716838 0.037991 -0.002818 0.022083 0.044033 0.000843 0.010528 -0.001143 0.020472 0.009714 -0.012135 -0.004659 0.016794 1.851417 2.175176 0.012428 0.142982 1.509293 -0.062057 1.869782 -0.000008 36 H 7.276526 3.990979 12.999239 0.144371 1.219025 0.94881523E+01 0.96093289E+02 1.818274 1.752994 -1.193357 2.333352 0.995687 3.350483 9.175302 0.497948 1.214536 -0.726574 -0.036659 -0.004207 0.022909 0.043433 0.001083 -0.011451 -0.006145 0.020427 0.007010 -0.014294 -0.004044 0.018338 1.827162 2.127665 0.016470 -0.148286 1.486405 0.032948 1.867416 -0.000209 37 H 10.398257 1.438858 13.758346 0.136273 1.167205 0.83801396E+01 0.82066230E+02 1.746226 1.631832 -0.944610 2.439169 0.998820 3.234176 8.636415 0.524882 1.191602 -0.731922 0.006681 -0.012378 -0.036614 0.039223 -0.007897 -0.004309 0.008115 -0.015203 0.035840 -0.016959 -0.001313 0.018273 1.803254 1.338225 -0.016791 -0.140141 1.608687 0.057496 2.462851 0.000300 38 H 8.291039 6.340187 13.769242 0.120141 1.205364 0.89786426E+01 0.89637481E+02 1.790451 1.692551 -1.034338 2.380524 0.998410 3.408694 9.251278 0.512770 1.196477 -0.729703 -0.002966 0.012300 -0.039464 0.041443 -0.007764 0.001377 -0.009186 -0.013133 0.033537 -0.016051 -0.001471 0.017522 1.848326 1.454876 -0.055715 0.120801 1.610460 0.083141 2.479642 0.000744 39 H -7.628520 -0.176935 15.614342 0.139249 1.234945 0.88756680E+01 0.88333692E+02 1.838424 1.699813 -0.834797 2.498115 0.999326 3.230765 8.748058 0.504137 1.220766 -0.726215 0.012047 -0.039344 -0.006270 0.041622 -0.013070 -0.001545 -0.000216 -0.026827 0.020827 -0.022278 0.007003 0.015275 1.940403 1.539458 -0.292216 -0.064911 2.724258 0.140494 1.557494 0.000392 40 H 7.544567 8.058341 15.487219 0.135947 1.047527 0.72179107E+01 0.69849591E+02 1.760404 1.609905 -1.364935 2.230775 0.995002 3.737176 10.780140 0.470039 1.346543 -0.692060 -0.016949 0.028816 -0.005999 0.033965 -0.008625 -0.001737 0.002265 -0.002539 0.037091 -0.014901 0.001770 0.013131 1.875655 1.730553 -0.592434 0.112255 2.441843 -0.118449 1.454568 0.000412 41 H 4.925477 -0.072651 8.800547 0.158055 1.136209 0.83659693E+01 0.82282493E+02 1.746263 1.653761 -1.184868 2.347094 0.996479 3.244569 8.818613 0.507989 1.225916 -0.723304 -0.007597 -0.001333 0.046963 0.047593 -0.000722 0.000254 -0.000152 0.002660 0.056683 -0.010961 -0.007937 0.018897 1.777220 1.350385 0.004773 -0.022144 1.707294 -0.037370 2.273981 -0.000526 42 H 5.387150 2.075541 5.233837 0.149928 1.199925 0.93203075E+01 0.94431483E+02 1.835832 1.766714 -1.187235 2.342170 0.995998 3.361289 9.354239 0.481378 1.255837 -0.717028 0.002384 0.038050 -0.022504 0.044271 -0.000838 -0.001439 -0.010295 -0.020666 0.009003 -0.012203 -0.004415 0.016618 1.848774 1.507393 -0.012379 -0.061878 2.172186 -0.143152 1.866744 0.000182 43 H 5.316413 -2.030927 5.161196 0.143817 1.218850 0.94873659E+01 0.96088869E+02 1.818919 1.753647 -1.194245 2.333412 0.995732 3.349222 9.173744 0.497518 1.215542 -0.726381 0.004246 -0.037040 -0.022965 0.043788 -0.001092 -0.006160 0.011589 -0.020072 0.006627 -0.014173 -0.004191 0.018364 1.827692 1.486808 -0.016482 0.032994 2.128327 0.148245 1.867939 0.000192 44 H 7.868534 1.090813 4.402089 0.135838 1.168452 0.83904915E+01 0.82190060E+02 1.747215 1.632645 -0.948189 2.437578 0.998791 3.235863 8.641101 0.524864 1.191317 -0.731992 0.012501 0.006579 0.036877 0.039490 0.008081 0.008174 0.004153 0.014934 0.035153 -0.016873 -0.001289 0.018162 1.804290 1.609444 0.016870 0.057776 1.338791 0.140272 2.464636 0.000299 45 H 2.967205 -1.016405 4.391193 0.119675 1.210331 0.90249498E+01 0.90230557E+02 1.796813 1.698052 -1.047760 2.374854 0.998338 3.414868 9.279737 0.511339 1.198087 -0.729337 -0.012384 -0.002713 0.039249 0.041246 0.007835 -0.009007 -0.001419 0.013365 0.034329 -0.016276 -0.001280 0.017556 1.855147 1.615692 0.056000 0.083479 1.459204 -0.121696 2.490545 0.000729 46 H 9.484327 1.679058 2.546093 0.141113 1.229623 0.88333647E+01 0.87850804E+02 1.837732 1.699403 -0.844522 2.496356 0.999200 3.221476 8.733814 0.502330 1.226021 -0.725080 0.038590 0.011948 0.006371 0.040897 0.012961 -0.000229 0.001829 0.026739 0.020265 -0.022108 0.006838 0.015270 1.939560 2.722317 0.291772 0.140374 1.539067 0.064855 1.557296 0.000362 47 H 1.249051 16.852144 2.673216 0.136927 1.041522 0.71702731E+01 0.69285378E+02 1.755237 1.605849 -1.360486 2.233700 0.994985 3.727164 10.749120 0.469997 1.348668 -0.691672 -0.028432 -0.016728 0.006184 0.033562 0.008492 0.002203 0.001784 0.002785 0.036697 -0.014722 0.001725 0.012997 1.869680 2.432645 0.589002 -0.117671 1.725347 -0.111650 1.451049 0.000415 48 H 13.689419 0.072546 8.800547 0.158486 1.135246 0.83572715E+01 0.82169215E+02 1.744553 1.652326 -1.190585 2.344498 0.996400 3.243194 8.811161 0.508515 1.225062 -0.723486 0.008299 0.001092 0.046932 0.047673 -0.001024 -0.000483 -0.000005 0.003017 0.057058 -0.011334 -0.007694 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0.97987260E+04 10.272518 6.768065 0.060316 2.026711 0.999052 26.644701 73.429016 0.653660 0.405296 -1.082606 0.004486 -0.043664 0.023592 0.049832 -0.007226 -0.009071 -0.007311 0.028841 0.017124 -0.022185 0.003937 0.018248 14.208985 5.281819 0.468120 -0.489944 20.929698 -5.439947 16.415438 -0.000836 80 C 4.275804 9.361422 10.304231 -0.090065 34.541576 0.41785963E+03 0.97402112E+04 9.300512 6.884781 -0.142872 1.937200 0.999166 28.849138 82.949210 0.617713 0.425384 -1.057116 0.017404 -0.007218 0.003018 0.019081 -0.007196 0.003245 -0.005485 0.079102 -0.025579 -0.036886 -0.007840 0.044726 11.171453 4.764552 0.088286 -0.119914 18.139582 -0.373301 10.610225 -0.000345 81 C 4.171556 8.179365 11.052441 0.002559 42.535254 0.43789843E+03 0.10202230E+05 10.463751 6.868457 0.032060 2.011840 0.998999 26.974714 74.509126 0.650741 0.403995 -1.083991 0.023148 0.054642 0.012405 0.060626 -0.005101 -0.013856 0.012806 0.011142 0.042613 -0.017814 -0.009158 0.026972 14.316503 5.395523 -0.525031 -0.662842 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-0.647445 0.148138 14.605568 -2.932792 7.025946 -0.055400 239 O 3.927700 5.684956 10.874468 -0.512350 33.735155 0.48199159E+03 0.11316000E+05 8.377588 6.796462 0.190561 2.099145 0.999335 27.451460 72.167511 0.725930 0.359383 -1.134528 0.029828 0.020879 -0.027366 0.045548 0.001371 0.069820 -0.012693 0.014485 -0.181969 -0.098076 0.023828 0.074247 10.002590 5.953917 -0.082205 0.282600 16.501259 3.522907 7.552594 -0.041185 240 O 4.899413 6.814897 9.210973 -0.615205 37.278281 0.62840352E+03 0.15672044E+05 8.902020 7.700474 0.391483 2.127942 0.999068 29.673292 78.863534 0.694051 0.353857 -1.145682 -0.006774 0.001066 0.028159 0.028982 -0.019500 -0.024594 0.027467 0.082872 0.141976 -0.073580 0.003992 0.069588 10.464402 6.808863 -1.404360 -1.182106 12.432799 5.510573 12.151544 0.083915 241 O 13.810414 6.874465 9.210973 -0.563701 34.114663 0.54765023E+03 0.13212569E+05 8.406790 7.209211 0.377121 2.149051 0.998804 28.262414 74.174061 0.713376 0.355880 -1.142653 0.020725 0.008156 0.014132 0.026377 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2.129996 0.999051 29.678816 78.878404 0.694041 0.353844 -1.145700 0.007300 -0.001327 0.028109 0.029071 -0.018373 0.023883 -0.026381 0.082908 0.140987 -0.072763 0.004634 0.068129 10.465577 6.807789 -1.404472 1.182053 12.437816 -5.511069 12.151126 -0.086244 245 O 11.740426 13.810414 9.210973 -0.570965 34.242053 0.55067680E+03 0.13304285E+05 8.426497 7.229518 0.381211 2.148495 0.998833 28.360579 74.490984 0.712292 0.355921 -1.142587 -0.011981 0.021216 0.015941 0.029116 -0.027388 -0.000273 0.004871 -0.083423 0.141476 -0.073490 0.025291 0.048198 9.966668 11.657534 -1.187279 -5.211191 6.152479 1.147514 12.089992 -0.070063 246 O 12.864762 -3.812417 10.888997 -0.509313 30.963100 0.46183261E+03 0.10721217E+05 7.892132 6.648736 0.247856 2.125580 0.998941 27.123034 70.767475 0.735058 0.358943 -1.135543 -0.018089 -0.004535 -0.026352 0.032283 0.003792 0.021835 -0.051415 -0.019778 -0.171023 -0.083968 0.022445 0.061524 9.167549 14.618382 0.647631 -2.935079 5.851987 -0.148216 7.032279 0.054085 247 O 5.684956 -3.927830 10.874468 -0.513188 33.758244 0.48242312E+03 0.11328881E+05 8.382196 6.800143 0.192214 2.099522 0.999288 27.462091 72.208691 0.725618 0.359451 -1.134453 0.020605 -0.029361 -0.026822 0.044789 -0.001384 -0.011625 -0.069917 -0.014331 -0.181254 -0.097833 0.023696 0.074137 10.008413 16.511427 0.082290 3.524878 5.956350 -0.282883 7.557461 -0.041070 248 O 6.814897 13.715477 9.210973 -0.615960 37.320637 0.62930509E+03 0.15700407E+05 8.909354 7.706539 0.388098 2.126790 0.999092 29.689737 78.926146 0.693694 0.353907 -1.145623 0.001340 0.007306 0.027874 0.028847 0.018648 0.027027 0.024005 -0.082577 0.141582 -0.073007 0.004375 0.068631 10.473717 12.446196 1.405411 5.516359 6.813236 1.182323 12.161717 0.084073 249 O 6.874465 4.804477 9.210973 -0.569981 34.223443 0.55021131E+03 0.13290204E+05 8.424161 7.226767 0.378321 2.148070 0.998804 28.343246 74.437066 0.712384 0.355951 -1.142565 0.011613 -0.021310 0.016120 0.029135 -0.027379 0.000740 -0.004554 -0.081822 0.143014 -0.073066 0.024490 0.048576 9.966687 11.665816 -1.188263 5.214277 6.149345 -1.147717 12.084901 0.068814 250 O 5.750109 3.812287 10.888997 -0.508464 30.934036 0.46117930E+03 0.10702238E+05 7.887931 6.644152 0.246358 2.125373 0.998937 27.102424 70.700587 0.735293 0.358956 -1.135536 0.018815 0.005736 -0.026485 0.032991 0.004930 -0.021396 0.050902 -0.017607 -0.174187 -0.084502 0.024259 0.060242 9.165943 14.621511 0.647784 2.935413 5.847730 0.147882 7.028587 -0.055456 251 O 12.929914 3.927700 10.874468 -0.508659 33.681316 0.48045385E+03 0.11270317E+05 8.365092 6.781444 0.194507 2.101221 0.999301 27.404236 72.000807 0.727441 0.358942 -1.134934 -0.018852 0.029971 -0.029716 0.046224 -0.000891 0.011353 0.069159 -0.014042 -0.179096 -0.096680 0.023349 0.073331 9.994358 16.497111 0.081163 -3.531868 5.938538 0.277849 7.547424 0.000013 252 O 11.799994 4.899413 9.210973 -0.614021 37.388846 0.62979280E+03 0.15715702E+05 8.919411 7.706896 0.388574 2.126969 0.999061 29.682250 78.915486 0.694029 0.353665 -1.145812 0.003986 -0.006621 0.026913 0.028001 0.022443 -0.030108 -0.024589 -0.086411 0.151780 -0.078563 0.005045 0.073518 10.497719 12.498648 1.411661 -5.548982 6.811578 -1.190688 12.182931 -0.000050 253 O 4.502915 -2.433034 8.949462 -0.570222 34.229538 0.55039895E+03 0.13296134E+05 8.425454 7.228430 0.376011 2.147176 0.998826 28.350546 74.464999 0.712224 0.355993 -1.142509 0.021283 0.011947 -0.015926 0.029144 0.027806 -0.004850 -0.001307 0.082490 0.141449 -0.073318 0.025029 0.048289 9.966431 6.151297 1.187642 -1.147919 11.657545 -5.212538 12.090452 -0.070032 254 O 5.495105 -3.557370 7.271438 -0.507984 30.921217 0.46104008E+03 0.10698034E+05 7.884607 6.642600 0.249637 2.126340 0.998935 27.103213 70.695841 0.735482 0.358896 -1.135600 -0.005594 0.019635 0.026775 0.033671 -0.004096 0.051163 0.022166 0.019057 -0.172358 -0.084322 0.023200 0.061122 9.159165 5.845975 -0.647445 0.148142 14.605577 -2.932812 7.025944 0.054320 255 O 5.379692 3.622436 7.285967 -0.512353 33.735598 0.48199992E+03 0.11316252E+05 8.377690 6.796548 0.190563 2.099146 0.999335 27.451571 72.168133 0.725921 0.359386 -1.134525 -0.029826 -0.020883 0.027365 0.045547 0.001368 0.069818 -0.012690 0.014486 -0.181966 -0.098073 0.023827 0.074246 10.002715 5.953988 -0.082216 0.282601 16.501454 3.522972 7.552704 0.040366 256 O 4.407979 2.492495 8.949462 -0.615204 37.278121 0.62839892E+03 0.15671904E+05 8.902015 7.700459 0.391485 2.127947 0.999068 29.673091 78.862986 0.694050 0.353858 -1.145681 0.006774 -0.001067 -0.028156 0.028979 -0.019501 -0.024593 0.027468 0.082875 0.141975 -0.073582 0.003993 0.069589 10.464404 6.808853 -1.404365 -1.182116 12.432800 5.510590 12.151559 -0.085612 257 O -4.503022 2.432927 8.949462 -0.563732 34.115795 0.54767896E+03 0.13213403E+05 8.406790 7.209270 0.377159 2.149048 0.998804 28.263838 74.177588 0.713394 0.355867 -1.142666 -0.020716 -0.008197 -0.014126 0.026380 0.027405 0.005082 0.004284 0.083364 0.146463 -0.074351 0.023981 0.050370 9.949779 6.133571 1.188535 1.150995 11.652253 5.212813 12.063512 0.000144 258 O 13.119809 3.557283 7.271438 -0.500319 30.738096 0.45736494E+03 0.10590607E+05 7.850501 6.612695 0.288229 2.140704 0.999029 26.995494 70.321055 0.737773 0.358530 -1.135990 0.005500 -0.015718 0.029760 0.034102 -0.005277 -0.052030 -0.021039 0.015836 -0.168260 -0.083913 0.024108 0.059805 9.121009 5.817658 -0.644333 -0.143953 14.547686 2.924296 6.997683 -0.000095 259 O 13.235222 -3.622522 7.285967 -0.513000 33.761851 0.48245743E+03 0.11329635E+05 8.381974 6.799596 0.193098 2.099640 0.999293 27.465879 72.213238 0.725789 0.359367 -1.134544 0.029533 0.022231 0.027004 0.045778 0.001744 -0.069775 0.012988 0.015461 -0.182206 -0.098082 0.023517 0.074565 10.009714 5.955714 -0.082577 -0.282356 16.516784 -3.525154 7.556643 -0.041098 260 O -4.408085 -2.492602 8.949462 -0.615579 37.283017 0.62854316E+03 0.15676282E+05 8.902594 7.701179 0.398866 2.130001 0.999051 29.678709 78.877946 0.694045 0.353843 -1.145701 -0.007299 0.001324 -0.028107 0.029070 -0.018373 0.023886 -0.026381 0.082908 0.140993 -0.072764 0.004631 0.068133 10.465554 6.807756 -1.404478 1.182054 12.437813 -5.511092 12.151093 0.084562 261 O -2.433034 -4.503022 8.949462 -0.570958 34.241924 0.55067293E+03 0.13304166E+05 8.426478 7.229490 0.381226 2.148502 0.998833 28.360446 74.490535 0.712294 0.355920 -1.142588 0.011980 -0.021217 -0.015939 0.029115 -0.027388 -0.000274 0.004874 -0.083421 0.141480 -0.073490 0.025289 0.048201 9.966661 11.657528 -1.187277 -5.211214 6.152460 1.147516 12.089995 0.068691 262 O -3.557370 13.119809 7.271438 -0.509319 30.963224 0.46183581E+03 0.10721311E+05 7.892154 6.648764 0.247850 2.125576 0.998941 27.123137 70.767832 0.735056 0.358943 -1.135543 0.018091 0.004533 0.026352 0.032285 0.003791 0.021834 -0.051416 -0.019783 -0.171025 -0.083969 0.022441 0.061527 9.167567 14.618386 0.647639 -2.935081 5.852009 -0.148219 7.032306 -0.055155 263 O 3.622436 13.235222 7.285967 -0.513186 33.758294 0.48242309E+03 0.11328882E+05 8.382217 6.800150 0.192215 2.099524 0.999288 27.462032 72.208583 0.725616 0.359451 -1.134452 -0.020605 0.029362 0.026820 0.044789 -0.001384 -0.011625 -0.069917 -0.014329 -0.181251 -0.097833 0.023696 0.074137 10.008450 16.511500 0.082287 3.524912 5.956362 -0.282888 7.557487 0.040273 264 O 2.492495 -4.408085 8.949462 -0.615957 37.320169 0.62929669E+03 0.15700136E+05 8.909247 7.706463 0.388109 2.126793 0.999092 29.689709 78.925770 0.693701 0.353904 -1.145626 -0.001340 -0.007305 -0.027874 0.028847 0.018646 0.027027 0.024006 -0.082577 0.141579 -0.073005 0.004375 0.068631 10.473566 12.445990 1.405383 5.516240 6.813162 1.182303 12.161546 -0.085750 265 O 2.432927 4.502915 8.949462 -0.569981 34.223449 0.55021018E+03 0.13290171E+05 8.424177 7.226768 0.378316 2.148071 0.998804 28.343139 74.436805 0.712383 0.355952 -1.142565 -0.011611 0.021306 -0.016120 0.029131 -0.027381 0.000742 -0.004554 -0.081826 0.143014 -0.073069 0.024492 0.048577 9.966725 11.665892 -1.188283 5.214327 6.149353 -1.147731 12.084931 -0.070206 266 O 3.557283 5.495105 7.271438 -0.508465 30.934011 0.46117972E+03 0.10702247E+05 7.887908 6.644143 0.246360 2.125370 0.998937 27.102530 70.700792 0.735296 0.358954 -1.135537 -0.018817 -0.005738 0.026484 0.032991 0.004931 -0.021397 0.050900 -0.017609 -0.174180 -0.084499 0.024258 0.060240 9.165904 14.621437 0.647778 2.935373 5.847720 0.147881 7.028555 0.054350 267 O -3.622522 5.379692 7.285967 -0.508615 33.680283 0.48042994E+03 0.11269632E+05 8.365017 6.781328 0.194550 2.101246 0.999301 27.403188 71.997980 0.727437 0.358947 -1.134928 0.018834 -0.029983 0.029754 0.046250 -0.000883 0.011321 0.069145 -0.014010 -0.179070 -0.096661 0.023356 0.073304 9.994324 16.497160 0.081154 -3.531910 5.938463 0.277841 7.547351 0.000067 268 O -2.492602 4.407979 8.949462 -0.614051 37.390151 0.62982811E+03 0.15716748E+05 8.919363 7.706926 0.388609 2.126963 0.999061 29.684028 78.919716 0.694055 0.353648 -1.145830 -0.003947 0.006606 -0.026896 0.027975 0.022458 -0.030068 -0.024587 -0.086620 0.151965 -0.078675 0.005120 0.073555 10.497582 12.498436 1.411622 -5.548776 6.811575 -1.190649 12.182737 0.000255 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.980712 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= 768020 The rms potential error without charges in kcal/mol is= 3.40048 The rms potential error with partial charges in kcal/mol is= 0.92777 The RRMSE value at monopole order= 0.27284 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.92723 The RRMSE value at monopole order with cloud penetration is= 0.27268 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.68033 The RRMSE value at dipole order= 0.20007 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.66434 The RRMSE value at dipole order with cloud penetration= 0.19537 ****************************************************** 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.