260 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.706000 0.000000 0.000000 }, { 0.000000 18.186000 0.000000 }, { 0.000000 0.000000 18.186000 }] Ni 1.883495 9.872998 17.083928 1.029193 Ni 10.956816 10.786117 15.926571 0.857413 Ni 7.736495 8.313002 1.102072 1.028635 Ni 5.103816 7.399883 2.259429 0.861891 Ni 10.662995 10.195072 0.779998 0.970697 Ni 8.030316 11.352429 1.693117 0.859361 Ni 4.809995 7.990928 17.406002 1.033230 Ni 2.177316 6.833571 16.492883 0.862194 Ni 6.896005 17.406002 7.990928 1.033167 Ni 9.528684 16.492883 6.833571 0.860529 Ni 1.043005 0.779998 10.195072 1.033152 Ni 3.675684 1.693117 11.352429 0.860426 Ni 9.822505 17.083928 9.872998 1.033152 Ni 0.749184 15.926571 10.786117 0.860485 Ni 3.969505 1.102072 8.313002 1.033158 Ni 6.602184 2.259429 7.399883 0.860438 Ni 0.000000 13.537658 13.537658 0.831224 Ni 5.853000 4.648342 4.648342 0.831057 Ni 8.779500 13.741342 4.444658 0.831368 Ni 2.926500 4.444658 13.741342 0.831044 H 10.431217 10.109597 13.564937 0.339405 H 9.221987 9.884091 14.350573 0.325643 H 1.275954 14.972534 15.154394 0.320985 H 1.905737 15.143482 13.837727 0.311248 H 10.408975 7.910910 13.581305 0.091560 H 9.564973 6.768829 15.476286 0.158531 H 8.525480 7.852715 15.032548 0.167617 H 3.090384 13.723156 15.436277 0.074478 H 3.908633 13.906834 13.397626 0.143822 H 4.057300 12.428312 13.905016 0.168808 H 3.335039 8.694727 15.359896 0.397093 H 4.578217 8.076403 4.621063 0.339638 H 3.368987 8.301909 3.835427 0.325880 H 7.128954 3.213466 3.031606 0.320907 H 7.758737 3.042518 4.348273 0.311237 H 4.555975 10.275090 4.604695 0.091801 H 3.711973 11.417171 2.709714 0.159058 H 2.672480 10.333285 3.153452 0.168235 H 8.943384 4.462844 2.749723 0.074408 H 9.761633 4.279166 4.788374 0.143786 H 9.910300 5.757688 4.280984 0.168885 H 9.188039 9.491273 2.826104 0.393984 H 7.504717 13.714063 1.016597 0.339537 H 6.295487 12.928427 0.791091 0.325521 H 10.055454 12.124606 5.879534 0.320868 H 10.685237 13.441273 6.050482 0.311104 H 7.482475 13.697695 17.003910 0.091440 H 6.638473 11.802714 15.861829 0.158987 H 5.598980 12.246452 16.945715 0.167634 H 0.163884 11.842723 4.630156 0.074054 H 0.982133 13.881374 4.813834 0.143673 H 1.130800 13.373984 3.335312 0.168746 H 0.408539 11.919104 17.787727 0.394212 H 1.651717 4.471937 17.169403 0.339457 H 0.442487 5.257573 17.394909 0.325846 H 4.202454 6.061394 12.306466 0.320911 H 4.832237 4.744727 12.135518 0.311253 H 1.629475 4.488305 1.182090 0.091616 H 0.785473 6.383286 2.324171 0.158496 H 11.451980 5.939548 1.240285 0.167518 H 6.016884 6.343277 13.555844 0.074411 H 6.835133 4.304626 13.372166 0.143807 H 6.983800 4.812016 14.850688 0.168805 H 6.261539 6.266896 0.398273 0.396961 H 10.054283 17.169403 4.471937 0.339785 H 11.263513 17.394909 5.257573 0.325708 H 7.503546 12.306466 6.061394 0.320897 H 6.873763 12.135518 4.744727 0.311502 H 10.076525 1.182090 4.488305 0.092045 H 10.920527 2.324171 6.383286 0.159188 H 0.254020 1.240285 5.939548 0.168115 H 5.689116 13.555844 6.343277 0.074301 H 4.870867 13.372166 4.304626 0.144023 H 4.722200 14.850688 4.812016 0.168516 H 5.444461 0.398273 6.266896 0.397651 H 4.201283 1.016597 13.714063 0.339786 H 5.410513 0.791091 12.928427 0.325705 H 1.650546 5.879534 12.124606 0.320869 H 1.020763 6.050482 13.441273 0.311503 H 4.223525 17.003910 13.697695 0.092040 H 5.067527 15.861829 11.802714 0.159189 H 6.107020 16.945715 12.246452 0.168126 H 11.542116 4.630156 11.842723 0.074310 H 10.723867 4.813834 13.881374 0.144058 H 10.575200 3.335312 13.373984 0.168493 H 11.297461 17.787727 11.919104 0.397658 H 1.274783 13.564937 10.109597 0.339787 H 2.484013 14.350573 9.884091 0.325692 H 10.430046 15.154394 14.972534 0.320866 H 9.800263 13.837727 15.143482 0.311758 H 1.297025 13.581305 7.910910 0.092069 H 2.141027 15.476286 6.768829 0.159216 H 3.180520 15.032548 7.852715 0.168103 H 8.615616 15.436277 13.723156 0.074320 H 7.797367 13.397626 13.906834 0.144149 H 7.648700 13.905016 12.428312 0.168430 H 8.370961 15.359896 8.694727 0.397664 H 7.127783 4.621063 8.076403 0.339781 H 8.337013 3.835427 8.301909 0.325705 H 4.577046 3.031606 3.213466 0.320884 H 3.947263 4.348273 3.042518 0.311484 H 7.150025 4.604695 10.275090 0.092028 H 7.994027 2.709714 11.417171 0.159187 H 9.033520 3.153452 10.333285 0.168114 H 2.762616 2.749723 4.462844 0.074318 H 1.944367 4.788374 4.279166 0.144125 H 1.795700 4.280984 5.757688 0.168512 H 2.517961 2.826104 9.491273 0.397644 C 0.105354 8.147328 15.039822 0.590119 C 10.465164 8.341918 14.459689 0.074828 C 9.411624 7.723594 15.416272 -0.380453 C 9.423330 8.307365 16.809320 0.665703 C 1.755900 12.251908 15.287152 0.600051 C 2.505084 13.397626 14.712474 0.059197 C 3.418152 13.090283 13.552207 -0.374655 C 2.680674 12.639270 12.457410 0.621978 C 5.958354 10.038672 3.146178 0.589319 C 4.612164 9.844082 3.726311 0.075278 C 3.558624 10.462406 2.769728 -0.380296 C 3.570330 9.878635 1.376680 0.668937 C 7.608900 5.934092 2.898848 0.600476 C 8.358084 4.788374 3.473526 0.059009 C 9.271152 5.095717 4.633793 -0.374668 C 8.533674 5.546730 5.728590 0.622007 C 8.884854 12.239178 17.240328 0.584197 C 7.538664 12.819311 17.434918 0.075598 C 6.485124 11.862728 16.816594 -0.380867 C 6.496830 10.469680 17.400365 0.669251 C 10.535400 11.991848 3.158908 0.597489 C 11.284584 12.566526 4.304626 0.059165 C 0.491652 13.726793 3.997283 -0.374983 C 11.460174 14.821590 3.546270 0.622220 C 3.031854 5.946822 0.945672 0.590173 C 1.685664 5.366689 0.751082 0.074941 C 0.632124 6.323272 1.369406 -0.380752 C 0.643830 7.716320 0.785635 0.665054 C 4.682400 6.194152 15.027092 0.600706 C 5.431584 5.619474 13.881374 0.058957 C 6.344652 4.459207 14.188717 -0.374640 C 5.607174 3.364410 14.639730 0.621964 C 8.674146 0.945672 5.946822 0.589824 C 10.020336 0.751082 5.366689 0.075159 C 11.073876 1.369406 6.323272 -0.380283 C 11.062170 0.785635 7.716320 0.668881 C 7.023600 15.027092 6.194152 0.600878 C 6.274416 13.881374 5.619474 0.058785 C 5.361348 14.188717 4.459207 -0.374560 C 6.098826 14.639730 3.364410 0.621948 C 2.821146 17.240328 12.239178 0.589820 C 4.167336 17.434918 12.819311 0.075159 C 5.220876 16.816594 11.862728 -0.380280 C 5.209170 17.400365 10.469680 0.668871 C 1.170600 3.158908 11.991848 0.600880 C 0.421416 4.304626 12.566526 0.058851 C 11.214348 3.997283 13.726793 -0.374579 C 0.245826 3.546270 14.821590 0.622044 C 11.600646 15.039822 8.147328 0.589826 C 1.240836 14.459689 8.341918 0.075182 C 2.294376 15.416272 7.723594 -0.380290 C 2.282670 16.809320 8.307365 0.668883 C 9.950100 15.287152 12.251908 0.600901 C 9.200916 14.712474 13.397626 0.058805 C 8.287848 13.552207 13.090283 -0.374588 C 9.025326 12.457410 12.639270 0.622223 C 5.747646 3.146178 10.038672 0.589811 C 7.093836 3.726311 9.844082 0.075156 C 8.147376 2.769728 10.462406 -0.380281 C 8.135670 1.376680 9.878635 0.668869 C 4.097100 2.898848 5.934092 0.600874 C 3.347916 3.473526 4.788374 0.058846 C 2.434848 4.633793 5.095717 -0.374552 C 3.172326 5.728590 5.546730 0.622024 N 10.115155 9.780431 14.341480 -0.654897 N 1.533486 14.548800 14.405131 -0.677925 N 4.262155 8.405569 3.844520 -0.655234 N 7.386486 3.637200 3.780869 -0.677988 N 7.188655 12.937520 0.687431 -0.655590 N 10.312986 12.873869 5.455800 -0.677921 N 1.335655 5.248480 17.498569 -0.655157 N 4.459986 5.312131 12.730200 -0.677980 N 10.370345 17.498569 5.248480 -0.655153 N 7.246014 12.730200 5.312131 -0.677619 N 4.517345 0.687431 12.937520 -0.655141 N 1.393014 5.455800 12.873869 -0.677829 N 1.590845 14.341480 9.780431 -0.655158 N 10.172514 14.405131 14.548800 -0.677631 N 7.443845 3.844520 8.405569 -0.655144 N 4.319514 3.780869 3.637200 -0.677825 O 0.639148 9.345785 15.483560 -0.599652 O 0.682460 7.114363 15.194403 -0.478947 O 8.759600 7.614478 17.678611 -0.572214 O 9.986389 9.365790 17.153035 -0.547115 O 0.513893 12.215536 14.994357 -0.545207 O 2.451236 11.477185 15.987313 -0.523397 O 1.388332 12.655637 12.368299 -0.548568 O 3.301092 11.911830 11.529924 -0.634429 O 3.198079 8.560150 16.325572 -0.874646 O 6.492148 8.840215 2.702440 -0.599925 O 6.535460 11.071637 2.991597 -0.478325 O 2.906600 10.571522 0.507389 -0.571791 O 4.133389 8.820210 1.032965 -0.556417 O 6.366893 5.970464 3.191643 -0.546226 O 8.304236 6.708815 2.198687 -0.522989 O 7.241332 5.530363 5.817701 -0.548719 O 9.154092 6.274170 6.656076 -0.634431 O 9.051079 9.625850 1.860428 -0.857028 O 9.418648 11.795440 0.252785 -0.589631 O 9.461960 12.084597 16.207363 -0.480179 O 5.833100 9.600389 16.707478 -0.572659 O 7.059889 10.125965 0.272790 -0.555527 O 9.293393 12.284643 3.122536 -0.546438 O 11.230736 11.291687 2.384185 -0.514499 O 10.167832 14.910701 3.562637 -0.548293 O 0.374592 15.749076 2.818830 -0.634381 O 0.271579 10.953428 17.653150 -0.855707 O 3.565648 6.390560 17.933215 -0.600318 O 3.608960 6.101403 1.978637 -0.478827 O -0.019900 8.585611 1.478522 -0.564063 O 1.206889 8.060035 17.913210 -0.556277 O 3.440393 5.901357 15.063464 -0.546162 O 5.377736 6.894313 15.801815 -0.523502 O 4.314832 3.275299 14.623363 -0.548704 O 6.227592 2.436924 15.367170 -0.634460 O 6.124579 7.232572 0.532850 -0.874665 O 8.140352 17.933215 6.390560 -0.600175 O 8.097040 1.978637 6.101403 -0.478479 O 0.019900 1.478522 8.585611 -0.572475 O 10.499111 17.913210 8.060035 -0.556729 O 8.265607 15.063464 5.901357 -0.546155 O 6.328264 15.801815 6.894313 -0.524159 O 7.391168 14.623363 3.275299 -0.548172 O 5.478408 15.367170 2.436924 -0.634086 O 5.581421 0.532850 7.232572 -0.874351 O 2.287352 0.252785 11.795440 -0.600168 O 2.244040 16.207363 12.084597 -0.478497 O 5.872900 16.707478 9.600389 -0.572458 O 4.646111 0.272790 10.125965 -0.556730 O 2.412607 3.122536 12.284643 -0.546116 O 0.475264 2.384185 11.291687 -0.524126 O 1.538168 3.562637 14.910701 -0.548663 O 11.331408 2.818830 15.749076 -0.634287 O 11.434421 17.653150 10.953428 -0.874346 O 11.066852 15.483560 9.345785 -0.600191 O 11.023540 15.194403 7.114363 -0.478396 O 2.946400 17.678611 7.614478 -0.572459 O 1.719611 17.153035 9.365790 -0.556729 O 11.192107 14.994357 12.215536 -0.546158 O 9.254764 15.987313 11.477185 -0.524138 O 10.317668 12.368299 12.655637 -0.548480 O 8.404908 11.529924 11.911830 -0.634359 O 8.507921 16.325572 8.560150 -0.874353 O 5.213852 2.702440 8.840215 -0.600178 O 5.170540 2.991597 11.071637 -0.478490 O 8.799400 0.507389 10.571522 -0.572460 O 7.572611 1.032965 8.820210 -0.556729 O 5.339107 3.191643 5.970464 -0.546105 O 3.401764 2.198687 6.708815 -0.524131 O 4.464668 5.817701 5.530363 -0.548706 O 2.551908 6.656076 6.274170 -0.634289 O 2.654921 1.860428 9.625850 -0.874348 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 Ni 1.883495 9.872998 17.083928 1.029193 70.301649 0.13698470E+04 0.40103634E+05 14.171177 12.292693 0.327708 2.043852 0.993195 41.290584 106.225782 0.505756 0.413669 -1.140490 -0.008807 -0.006152 -0.000097 0.010743 -0.005449 -0.008329 0.012512 -0.025992 -0.064568 -0.026669 -0.002109 0.028778 16.438718 19.103594 -3.141547 2.596570 16.131797 -2.631486 14.080764 1.784713 2 Ni 10.956816 10.786117 15.926571 0.857413 67.377192 0.14728871E+04 0.43943287E+05 13.697016 12.686878 0.449989 2.045722 0.993601 44.128310 114.895493 0.500970 0.409799 -1.142286 0.038477 0.004057 0.043732 0.058391 -0.024015 -0.027387 -0.024421 -0.008392 -0.003928 -0.050874 0.024485 0.026389 15.167165 15.847482 -0.050047 -2.352381 15.949613 -1.736902 13.704399 1.727860 3 Ni 7.736495 8.313002 1.102072 1.028635 70.306672 0.13701893E+04 0.40117665E+05 14.173558 12.295755 0.327083 2.043530 0.993201 41.302728 106.275349 0.505580 0.413772 -1.140376 -0.010342 0.003572 -0.001319 0.011021 0.005801 0.008250 0.012970 -0.027885 -0.064408 -0.026753 -0.003154 0.029907 16.439990 19.114632 3.139246 -2.599388 16.126463 -2.626818 14.078875 1.781809 4 Ni 5.103816 7.399883 2.259429 0.861891 67.278123 0.14698089E+04 0.43822817E+05 13.678819 12.669531 0.449291 2.046510 0.993573 44.042820 114.586719 0.501620 0.409535 -1.142618 0.039124 -0.003729 -0.044170 0.059123 0.020609 0.025242 -0.022979 -0.008487 -0.006970 -0.046317 0.021413 0.024904 15.147479 15.826760 0.048806 2.344213 15.934350 -1.738052 13.681327 1.739307 5 Ni 10.662995 10.195072 0.779998 0.970697 71.293387 0.13962960E+04 0.41198809E+05 14.454650 12.528409 0.205402 1.993580 0.993978 42.407813 110.619465 0.492440 0.421547 -1.131681 -0.008764 0.000343 -0.003173 0.009327 0.012767 -0.013731 -0.018146 0.027688 0.073517 -0.033965 -0.004409 0.038374 16.779554 19.540963 -2.672360 -3.242081 14.345756 2.693668 16.451943 -0.140002 6 Ni 8.030316 11.352429 1.693117 0.859361 67.350971 0.14718238E+04 0.43900507E+05 13.691434 12.679923 0.449905 2.046205 0.993576 44.088525 114.750715 0.501284 0.409646 -1.142474 0.039509 -0.043793 0.003328 0.059076 0.025462 -0.020029 0.026113 0.001797 0.015077 -0.048165 0.020737 0.027429 15.164155 15.852434 2.346021 -0.045453 13.694403 1.742052 15.945626 1.731006 7 Ni 4.809995 7.990928 17.406002 1.033230 70.193066 0.13670539E+04 0.39996163E+05 14.150515 12.275573 0.328196 2.044877 0.993150 41.220800 105.966453 0.506459 0.413361 -1.140853 -0.009542 0.000027 0.004556 0.010573 -0.009462 0.007099 -0.013177 0.020690 0.071523 -0.027928 -0.002218 0.030147 16.413103 19.079280 2.592697 3.136876 14.056380 2.621347 16.103649 1.803018 8 Ni 2.177316 6.833571 16.492883 0.862194 67.284652 0.14699962E+04 0.43828309E+05 13.677635 12.668719 0.450323 2.046833 0.993571 44.038881 114.563661 0.501750 0.409431 -1.142730 0.038995 0.044112 -0.003814 0.059001 -0.025362 0.020976 0.022922 -0.000687 0.016587 -0.046610 0.021775 0.024835 15.145862 15.823615 -2.343299 0.046450 13.682141 1.738048 15.931829 1.741076 9 Ni 6.896005 17.406002 7.990928 1.033167 70.206927 0.13673545E+04 0.40006738E+05 14.151687 12.276445 0.328270 2.044867 0.993156 41.221569 105.967185 0.506476 0.413329 -1.140887 0.009513 0.004507 -0.000107 0.010527 -0.007765 0.009490 -0.013607 -0.025257 -0.067210 -0.028142 -0.002586 0.030728 16.414451 19.078020 -3.136290 -2.593766 16.107316 2.624107 14.058015 1.803115 10 Ni 9.528684 16.492883 6.833571 0.860529 67.305525 0.14706847E+04 0.43857265E+05 13.684186 12.674751 0.448766 2.046062 0.993587 44.066138 114.673699 0.501411 0.409629 -1.142506 -0.039113 -0.003791 0.044117 0.059080 -0.021043 0.024769 0.022614 -0.008477 -0.005954 -0.045990 0.021466 0.024524 15.153063 15.829424 -0.045141 2.344471 15.940568 1.742025 13.689197 1.737609 11 Ni 1.043005 0.779998 10.195072 1.033152 70.207051 0.13673629E+04 0.40007070E+05 14.151709 12.276503 0.328265 2.044862 0.993156 41.221837 105.968183 0.506473 0.413330 -1.140886 0.009514 -0.004508 0.000102 0.010528 0.007764 -0.009492 -0.013605 -0.025253 -0.067208 -0.028141 -0.002583 0.030724 16.414390 19.078126 3.136140 2.593652 16.107119 2.623848 14.057924 1.803101 12 Ni 3.675684 1.693117 11.352429 0.860426 67.308139 0.14707586E+04 0.43860113E+05 13.684601 12.675122 0.448770 2.046035 0.993590 44.068068 114.680379 0.501399 0.409632 -1.142501 -0.039110 0.003769 -0.044138 0.059093 0.021054 -0.024765 0.022588 -0.008447 -0.005936 -0.045975 0.021485 0.024490 15.153495 15.830367 0.045333 -2.344673 15.940686 1.741626 13.689432 1.737478 13 Ni 9.822505 17.083928 9.872998 1.033152 70.207188 0.13673653E+04 0.40007157E+05 14.151733 12.276515 0.328270 2.044863 0.993156 41.221846 105.968232 0.506473 0.413330 -1.140885 0.009514 -0.000105 -0.004510 0.010529 0.009492 0.007770 0.013615 0.020985 0.071474 -0.028146 -0.002585 0.030731 16.414456 19.077960 -2.593619 3.136192 14.057983 -2.623963 16.107425 1.803106 14 Ni 0.749184 15.926571 10.786117 0.860485 67.307543 0.14707315E+04 0.43859003E+05 13.684424 12.674915 0.448802 2.046056 0.993589 44.067090 114.676572 0.501410 0.409626 -1.142508 -0.039116 0.044140 0.003774 0.059098 0.024778 0.021037 -0.022594 -0.001253 0.015675 -0.045980 0.021479 0.024501 15.153399 15.829946 2.344652 0.045324 13.689187 -1.741954 15.941065 1.737590 15 Ni 3.969505 1.102072 8.313002 1.033158 70.206869 0.13673605E+04 0.40006981E+05 14.151686 12.276494 0.328266 2.044863 0.993156 41.221741 105.967893 0.506473 0.413330 -1.140886 0.009515 0.000105 0.004509 0.010530 -0.009492 -0.007763 0.013607 0.020983 0.071493 -0.028146 -0.002581 0.030727 16.414360 19.078249 2.593691 -3.136166 14.057915 -2.623837 16.106917 1.803093 16 Ni 6.602184 2.259429 7.399883 0.860438 67.307712 0.14707516E+04 0.43859833E+05 13.684517 12.675080 0.448774 2.046040 0.993590 44.067786 114.679398 0.501401 0.409632 -1.142502 -0.039108 -0.044134 -0.003771 0.059088 -0.024761 -0.021051 -0.022593 -0.001260 0.015649 -0.045975 0.021477 0.024497 15.153351 15.830034 -2.344506 -0.045425 13.689614 -1.741710 15.940405 1.737489 17 Ni 0.000000 13.537658 13.537658 0.831224 82.272663 0.15597377E+04 0.46927115E+05 15.299045 12.788610 0.514261 2.073383 0.992720 43.752867 112.206394 0.517735 0.393212 -1.161000 -0.000038 -0.064481 -0.064235 0.091017 -0.032343 0.032239 -0.034431 -0.025532 0.025768 -0.041696 -0.025900 0.067595 18.424188 21.396016 -3.649790 3.649795 16.937277 -7.601735 16.939272 1.670518 18 Ni 5.853000 4.648342 4.648342 0.831057 82.271436 0.15597660E+04 0.46928718E+05 15.299426 12.789146 0.513785 2.073152 0.992725 43.757929 112.224489 0.517693 0.393237 -1.160968 0.000005 0.064409 0.064325 0.091029 0.032381 -0.032337 -0.034337 -0.025484 0.025515 -0.041753 -0.025840 0.067592 18.423838 21.397189 3.649472 -3.648873 16.937390 -7.600211 16.936935 1.671511 19 Ni 8.779500 13.741342 4.444658 0.831368 82.263918 0.15595341E+04 0.46920189E+05 15.299211 12.788489 0.513924 2.073254 0.992722 43.754769 112.216013 0.517686 0.393256 -1.160950 0.000030 0.064282 -0.064418 0.091005 -0.032237 -0.032359 0.034013 -0.025094 0.025317 -0.041604 -0.025630 0.067233 18.424684 21.396086 -3.649759 -3.650033 16.939240 7.602553 16.938725 1.669330 20 Ni 2.926500 4.444658 13.741342 0.831044 82.271928 0.15598110E+04 0.46930309E+05 15.299275 12.789234 0.513872 2.073183 0.992724 43.757718 112.223447 0.517698 0.393232 -1.160975 0.000002 -0.064319 0.064419 0.091032 0.032331 0.032380 0.034377 -0.025561 0.025516 -0.041765 -0.025861 0.067625 18.423338 21.397117 3.648250 3.648401 16.936550 7.599540 16.936348 1.671736 21 H 10.431217 10.109597 13.564937 0.339405 0.618271 0.41302011E+01 0.35317327E+02 1.356680 1.316852 -1.163658 2.469032 0.999686 2.608043 7.447021 0.454942 1.574468 -0.655075 0.016816 0.004904 -0.023685 0.029459 -0.007023 -0.013549 0.000177 0.015681 -0.006959 -0.013713 -0.005689 0.019402 1.380332 1.201431 0.068164 -0.148452 1.435568 -0.321364 1.503998 -0.000239 22 H 9.221987 9.884091 14.350573 0.325643 0.581463 0.39492935E+01 0.33323988E+02 1.290177 1.278815 -1.095450 2.496222 0.999788 2.586923 7.287345 0.467457 1.552842 -0.658732 -0.028943 0.004593 0.002937 0.029452 -0.004351 -0.008295 -0.006005 0.012131 -0.034300 -0.017090 0.002252 0.014838 1.293425 1.531509 -0.104207 -0.060831 1.228152 -0.065758 1.120615 0.000369 23 H 1.275954 14.972534 15.154394 0.320985 0.547860 0.35319086E+01 0.28074244E+02 1.097485 1.095350 -0.939294 2.568214 0.999975 2.198553 5.417994 0.604895 1.273877 -0.714529 -0.013145 0.011638 0.027035 0.032235 -0.011461 -0.008906 -0.002572 -0.019795 0.030175 -0.022740 0.009553 0.013187 1.086486 1.035723 -0.052978 -0.115194 1.035906 0.069319 1.187830 0.000654 24 H 1.905737 15.143482 13.837727 0.311248 0.587474 0.36708252E+01 0.30308053E+02 1.260481 1.197354 -1.218687 2.401421 0.998548 2.743851 7.559812 0.506523 1.464580 -0.670759 0.004179 0.010649 -0.013873 0.017981 -0.011911 -0.005957 0.004126 -0.012514 -0.017692 -0.012306 -0.005933 0.018238 1.319698 1.134449 0.143374 -0.167592 1.435359 -0.395924 1.389285 0.001106 25 H 10.408975 7.910910 13.581305 0.091560 1.153411 0.87697578E+01 0.86001743E+02 1.674678 1.619996 -0.568379 2.590904 0.999890 3.220053 8.329135 0.556564 1.122203 -0.750426 -0.008731 -0.011399 -0.044788 0.047033 0.001941 0.000284 0.001314 -0.007204 0.023374 -0.007987 -0.000035 0.008022 1.694094 1.402788 -0.033178 0.015562 1.673863 0.376807 2.005630 0.001359 26 H 9.564973 6.768829 15.476286 0.158531 0.967926 0.73523607E+01 0.70766060E+02 1.637264 1.600447 -0.861836 2.486850 0.999140 3.298257 9.182334 0.487103 1.306432 -0.704344 0.002765 -0.027274 0.004664 0.027808 -0.001876 0.000154 -0.003581 -0.014228 -0.008651 -0.005958 -0.003846 0.009804 1.649143 1.488700 -0.130741 -0.030440 2.082511 0.100410 1.376218 0.000413 27 H 8.525480 7.852715 15.032548 0.167617 0.920880 0.68488002E+01 0.64601818E+02 1.573926 1.538467 -0.715233 2.565931 0.999870 3.137583 8.578303 0.501052 1.295965 -0.707495 -0.024856 0.003503 -0.009145 0.026716 -0.002324 0.002377 -0.003132 0.007536 0.003832 -0.005963 -0.000118 0.006081 1.592266 2.034541 0.013439 0.214383 1.361539 0.008628 1.380717 0.000124 28 H 3.090384 13.723156 15.436277 0.074478 1.232156 0.98299899E+01 0.99166853E+02 1.738166 1.703801 -0.721332 2.507962 0.999162 3.429877 8.991738 0.548247 1.107429 -0.753085 0.028619 0.016712 0.031422 0.045669 -0.000410 0.003772 0.007087 0.006749 0.007063 -0.009477 0.001160 0.008317 1.740361 1.788529 0.119897 0.342066 1.548984 0.035133 1.883572 0.000875 29 H 3.908633 13.906834 13.397626 0.143822 0.983244 0.71868764E+01 0.68724007E+02 1.647578 1.574894 -0.758130 2.523567 0.999366 3.333746 9.226052 0.494930 1.294177 -0.706589 0.008975 0.017066 -0.001423 0.019334 0.006536 -0.002077 0.002262 -0.002620 -0.004188 -0.007489 0.000101 0.007387 1.698406 1.662454 0.384182 -0.153177 2.005956 -0.315100 1.426809 0.000252 30 H 4.057300 12.428312 13.905016 0.168808 1.062032 0.79896774E+01 0.78644406E+02 1.763919 1.686176 -0.938620 2.461945 0.998241 3.314887 9.383012 0.466294 1.334466 -0.699464 0.013138 -0.022179 0.009522 0.027481 -0.006101 0.005538 -0.002105 -0.004922 -0.015142 -0.008807 -0.001866 0.010674 1.810929 1.971896 -0.421787 0.260998 1.826766 -0.336106 1.634124 -0.000047 31 H 3.335039 8.694727 15.359896 0.397093 0.776942 0.59375133E+01 0.55649422E+02 1.584151 1.583101 -1.628941 2.260719 0.994710 2.769163 8.305087 0.412863 1.582865 -0.653555 0.006961 0.009328 -0.036296 0.038116 0.000727 -0.002526 -0.004405 0.001697 0.051357 -0.010165 -0.007930 0.018095 1.583043 1.493619 -0.036979 -0.059984 1.510396 -0.034052 1.745116 0.001490 32 H 4.578217 8.076403 4.621063 0.339638 0.618042 0.41282829E+01 0.35297471E+02 1.356437 1.316621 -1.164044 2.468954 0.999688 2.607329 7.445063 0.454934 1.574647 -0.655044 0.016813 -0.004866 0.023682 0.029449 0.007026 0.013563 0.000159 0.015718 -0.006998 -0.013739 -0.005686 0.019425 1.380080 1.201189 -0.068116 0.148373 1.435298 -0.321294 1.503751 -0.000235 33 H 3.368987 8.301909 3.835427 0.325880 0.580612 0.39414629E+01 0.33240065E+02 1.288787 1.277450 -1.094527 2.496898 0.999794 2.583947 7.276042 0.467778 1.552607 -0.658784 -0.028933 -0.004561 -0.002920 0.029436 0.004379 0.008272 -0.005973 0.012077 -0.034039 -0.017006 0.002226 0.014780 1.292029 1.529789 0.104027 0.060743 1.226822 -0.065624 1.119478 0.000378 34 H 7.128954 3.213466 3.031606 0.320907 0.547751 0.35305733E+01 0.28058614E+02 1.096915 1.094784 -0.939145 2.568191 0.999975 2.198259 5.415296 0.605399 1.273043 -0.714707 -0.013129 -0.011632 -0.027033 0.032225 0.011457 0.008907 -0.002584 -0.019789 0.030236 -0.022746 0.009551 0.013195 1.085924 1.035205 0.052938 0.115110 1.035369 0.069281 1.187198 0.000663 35 H 7.758737 3.042518 4.348273 0.311237 0.587516 0.36711805E+01 0.30311712E+02 1.260530 1.197404 -1.218732 2.401396 0.998547 2.743983 7.560259 0.506517 1.464560 -0.670762 0.004192 -0.010642 0.013877 0.017983 0.011904 0.005955 0.004128 -0.012512 -0.017681 -0.012299 -0.005931 0.018230 1.319744 1.134491 -0.143385 0.167589 1.435439 -0.395941 1.389302 0.001111 36 H 4.555975 10.275090 4.604695 0.091801 1.151487 0.87507251E+01 0.85765500E+02 1.672632 1.618102 -0.568343 2.591200 0.999890 3.216807 8.317384 0.556978 1.122016 -0.750483 -0.008712 0.011467 0.044841 0.047097 -0.001968 -0.000281 0.001337 -0.007233 0.023333 -0.008006 -0.000011 0.008017 1.691972 1.401222 0.033072 -0.015610 1.671746 0.376102 2.002949 0.001352 37 H 3.711973 11.417171 2.709714 0.159058 0.965384 0.73272528E+01 0.70461815E+02 1.634346 1.597707 -0.859695 2.488336 0.999164 3.292127 9.160225 0.487539 1.306425 -0.704368 0.002717 0.027350 -0.004539 0.027857 0.001854 -0.000114 -0.003555 -0.014355 -0.008499 -0.006044 -0.003777 0.009821 1.646143 1.486148 0.130406 0.030321 2.078384 0.100036 1.373898 0.000522 38 H 2.672480 10.333285 3.153452 0.168235 0.919543 0.68360668E+01 0.64453708E+02 1.572696 1.537286 -0.716314 2.565882 0.999872 3.134176 8.567992 0.501107 1.296386 -0.707416 -0.024869 -0.003449 0.009170 0.026730 0.002324 -0.002381 -0.003091 0.007452 0.004127 -0.005933 -0.000120 0.006053 1.591012 2.032888 -0.013453 -0.214218 1.360481 0.008623 1.379667 0.000043 39 H 8.943384 4.462844 2.749723 0.074408 1.232359 0.98313408E+01 0.99177431E+02 1.737784 1.703442 -0.722589 2.507289 0.999154 3.430298 8.990791 0.548571 1.106811 -0.753239 0.028601 -0.016691 -0.031403 0.045637 0.000426 -0.003734 0.007094 0.006757 0.007122 -0.009484 0.001187 0.008297 1.739974 1.788099 -0.119819 -0.341963 1.548664 0.035132 1.883160 0.000877 40 H 9.761633 4.279166 4.788374 0.143786 0.983415 0.71884533E+01 0.68742750E+02 1.647751 1.575051 -0.758156 2.523514 0.999366 3.334089 9.227201 0.494914 1.294152 -0.706593 0.008970 -0.017056 0.001414 0.019323 -0.006534 0.002077 0.002262 -0.002620 -0.004204 -0.007486 0.000098 0.007388 1.698589 1.662595 -0.384223 0.153176 2.006237 -0.315157 1.426934 0.000257 41 H 9.910300 5.757688 4.280984 0.168885 1.062180 0.79913659E+01 0.78669506E+02 1.764481 1.686664 -0.939119 2.461782 0.998236 3.315519 9.386992 0.466072 1.334958 -0.699361 0.013153 0.022188 -0.009528 0.027497 0.006112 -0.005541 -0.002079 -0.004860 -0.015128 -0.008806 -0.001858 0.010664 1.811547 1.972565 0.422015 -0.261183 1.827419 -0.336335 1.634656 -0.000038 42 H 9.188039 9.491273 2.826104 0.393984 0.792519 0.60880594E+01 0.57382471E+02 1.600092 1.598577 -1.689018 2.227802 0.994485 2.798201 8.398483 0.412844 1.574055 -0.654881 0.007690 -0.009207 0.035751 0.037710 -0.000658 0.002652 -0.004484 0.002363 0.050203 -0.010309 -0.007467 0.017776 1.599024 1.507358 0.037652 0.061202 1.524370 -0.034927 1.765343 -0.001160 43 H 7.504717 13.714063 1.016597 0.339537 0.618694 0.41341807E+01 0.35362124E+02 1.357589 1.317713 -1.165251 2.468318 0.999677 2.609470 7.453783 0.454647 1.575010 -0.654977 0.016801 0.023728 0.004880 0.029481 0.013581 -0.006978 -0.000167 0.011198 -0.019986 -0.013711 -0.005667 0.019378 1.381273 1.202144 0.148514 0.068187 1.505018 0.321716 1.436656 -0.000232 44 H 6.295487 12.928427 0.791091 0.325521 0.581191 0.39466117E+01 0.33293628E+02 1.289498 1.278160 -1.093805 2.496951 0.999792 2.585810 7.281881 0.467727 1.552306 -0.658830 -0.028912 -0.002897 0.004520 0.029406 0.008279 -0.004362 0.005961 0.023007 -0.001117 -0.016979 0.002218 0.014761 1.292746 1.530607 0.060814 -0.104099 1.120094 0.065693 1.227536 0.000394 45 H 10.055454 12.124606 5.879534 0.320868 0.548070 0.35337429E+01 0.28092635E+02 1.097792 1.095655 -0.939429 2.568064 0.999975 2.199151 5.419939 0.604790 1.273924 -0.714519 -0.013091 -0.027063 0.011600 0.032223 0.008879 -0.011425 0.002551 -0.024970 0.014529 -0.022686 0.009509 0.013176 1.086790 1.036019 0.115254 -0.053002 1.188166 -0.069332 1.036185 0.000644 46 H 10.685237 13.441273 6.050482 0.311104 0.587804 0.36734600E+01 0.30335156E+02 1.260919 1.197755 -1.218740 2.401278 0.998543 2.744876 7.563227 0.506458 1.464508 -0.670769 0.004244 0.013872 0.010619 0.017978 0.005949 -0.011873 -0.004129 0.002559 0.027540 -0.012274 -0.005915 0.018189 1.320168 1.134820 0.167680 0.143445 1.389789 0.396137 1.435894 0.001032 47 H 7.482475 13.697695 17.003910 0.091440 1.154060 0.87762701E+01 0.86084346E+02 1.675584 1.620824 -0.568550 2.590865 0.999889 3.220877 8.333048 0.556287 1.122517 -0.750349 -0.008557 0.044742 -0.011424 0.046964 -0.000250 0.001858 -0.001257 -0.015274 -0.000749 -0.007960 -0.000013 0.007973 1.695019 1.403495 -0.015669 -0.033169 2.006801 -0.377132 1.674761 0.001450 48 H 6.638473 11.802714 15.861829 0.158987 0.966057 0.73341400E+01 0.70546549E+02 1.635244 1.598559 -0.860931 2.487679 0.999153 3.293880 9.167127 0.487349 1.306590 -0.704327 0.002846 -0.004521 -0.027289 0.027807 -0.000144 -0.001843 0.003535 -0.002975 0.025684 -0.006039 -0.003744 0.009783 1.647064 1.486933 0.030360 -0.130487 1.374614 -0.100114 2.079646 0.000528 49 H 5.598980 12.246452 16.945715 0.167634 0.920424 0.68437045E+01 0.64536338E+02 1.572857 1.537451 -0.714007 2.566386 0.999875 3.136092 8.570726 0.501477 1.295216 -0.707656 -0.024722 0.009289 0.003475 0.026638 -0.002425 -0.002316 0.003076 0.001755 -0.013169 -0.005902 -0.000180 0.006081 1.591173 2.033101 -0.214183 0.013446 1.379782 -0.008604 1.360636 -0.000112 50 H 0.163884 11.842723 4.630156 0.074054 1.235075 0.98595544E+01 0.99534394E+02 1.740291 1.705833 -0.726268 2.505274 0.999128 3.434857 9.006329 0.548205 1.106744 -0.753243 0.028574 -0.031405 0.016748 0.045643 -0.003740 -0.000409 -0.007214 -0.000114 -0.013972 -0.009640 0.001246 0.008394 1.742480 1.790778 -0.342715 0.120116 1.885962 -0.035224 1.550701 0.000930 51 H 0.982133 13.881374 4.813834 0.143673 0.983767 0.71919127E+01 0.68784572E+02 1.648161 1.575439 -0.758271 2.523358 0.999363 3.335165 9.230970 0.494845 1.294167 -0.706586 0.008941 0.001371 0.017063 0.019312 0.002061 0.006527 -0.002276 0.000785 0.006068 -0.007479 0.000091 0.007387 1.699012 1.662993 0.153251 0.384301 1.427299 0.315290 2.006745 0.000253 52 H 1.130800 13.373984 3.335312 0.168746 1.063867 0.80077514E+01 0.78872416E+02 1.766334 1.688368 -0.942070 2.460173 0.998210 3.318828 9.399318 0.465840 1.334919 -0.699355 0.013120 -0.009490 -0.022163 0.027448 -0.005597 -0.006132 0.002010 0.005247 0.015013 -0.008919 -0.001784 0.010703 1.813476 1.974856 -0.261569 -0.422704 1.636267 0.336790 1.829303 -0.000062 53 H 0.408539 11.919104 17.787727 0.394212 0.789910 0.60619956E+01 0.57077189E+02 1.597020 1.595576 -1.686354 2.229644 0.994496 2.792526 8.377858 0.413056 1.574891 -0.654776 0.006528 0.035837 0.009845 0.037733 0.002461 0.000340 0.004504 -0.024485 -0.027019 -0.009775 -0.007978 0.017753 1.595909 1.504521 0.061254 -0.037436 1.761793 0.034797 1.521413 -0.001518 54 H 1.651717 4.471937 17.169403 0.339457 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0.35286434E+02 1.356237 1.316424 -1.164787 2.468704 0.999686 2.606947 7.443622 0.454988 1.574565 -0.655056 -0.016819 -0.004853 -0.023686 0.029452 -0.007027 0.013565 -0.000195 0.015718 -0.006962 -0.013715 -0.005719 0.019433 1.379878 1.201051 0.068121 0.148379 1.435068 0.321211 1.503515 -0.000236 66 H 11.263513 17.394909 5.257573 0.325708 0.581195 0.39466619E+01 0.33294857E+02 1.289592 1.278237 -1.094675 2.496627 0.999791 2.585671 7.282077 0.467665 1.552472 -0.658798 0.028901 -0.004573 0.002904 0.029405 -0.004364 0.008319 0.005965 0.012098 -0.034090 -0.017033 0.002218 0.014815 1.292835 1.530787 -0.104128 0.060770 1.227589 0.065702 1.120130 0.000386 67 H 7.503546 12.306466 6.061394 0.320897 0.547958 0.35326676E+01 0.28081271E+02 1.097519 1.095383 -0.938950 2.568281 0.999975 2.198852 5.418503 0.604966 1.273682 -0.714570 0.013144 -0.011683 0.026984 0.032209 -0.011466 0.008899 0.002579 -0.019806 0.030204 -0.022749 0.009563 0.013186 1.086521 1.035765 -0.052977 0.115196 1.035915 -0.069315 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1.020763 6.050482 13.441273 0.311503 0.586980 0.36671757E+01 0.30272101E+02 1.260079 1.197004 -1.218767 2.401592 0.998551 2.742916 7.557903 0.506412 1.465180 -0.670653 -0.004186 0.010658 0.013852 0.017972 0.011912 -0.005945 -0.004167 -0.012483 -0.017764 -0.012271 -0.005985 0.018256 1.319249 1.134127 -0.143307 -0.167511 1.434843 0.395696 1.388778 0.001110 80 H 4.223525 17.003910 13.697695 0.092040 1.150399 0.87401217E+01 0.85635726E+02 1.671633 1.617170 -0.568473 2.591347 0.999890 3.214921 8.311288 0.557113 1.122083 -0.750471 0.008702 -0.011474 0.044909 0.047161 -0.001994 0.000273 -0.001350 -0.007238 0.023470 -0.008044 -0.000020 0.008065 1.690960 1.400430 0.033075 0.015544 1.670818 -0.375790 2.001633 0.001361 81 H 5.067527 15.861829 11.802714 0.159189 0.965008 0.73233888E+01 0.70415718E+02 1.633988 1.597338 -0.859619 2.488497 0.999167 3.291163 9.157109 0.487569 1.306510 -0.704353 -0.002736 -0.027376 -0.004483 0.027875 0.001845 0.000122 0.003545 -0.014359 -0.008345 -0.006065 -0.003732 0.009796 1.645803 1.485770 0.130341 -0.030319 2.078000 -0.100028 1.373637 0.000520 82 H 6.107020 16.945715 12.246452 0.168126 0.918779 0.68280431E+01 0.64352644E+02 1.571188 1.535878 -0.714503 2.566629 0.999877 3.132173 8.557996 0.501635 1.295532 -0.707604 0.024831 0.003412 0.009269 0.026724 0.002318 0.002402 0.003067 0.007516 0.003993 -0.005926 -0.000146 0.006071 1.589442 2.030533 -0.013392 0.213893 1.359336 -0.008580 1.378458 0.000047 83 H 11.542116 4.630156 11.842723 0.074310 1.232567 0.98333836E+01 0.99201967E+02 1.737866 1.703522 -0.722306 2.507304 0.999155 3.430767 8.991836 0.548612 1.106684 -0.753270 -0.028586 0.016775 -0.031318 0.045600 0.000391 0.003734 -0.007079 0.006723 0.007004 -0.009446 0.001164 0.008282 1.740058 1.788138 -0.119838 0.341956 1.548730 -0.035136 1.883305 0.000881 84 H 10.723867 4.813834 13.881374 0.144058 0.982899 0.71840910E+01 0.68695924E+02 1.647727 1.575010 -0.759691 2.523061 0.999359 3.333599 9.227834 0.494676 1.294869 -0.706441 -0.008973 0.017130 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21.666246 59.961989 0.628125 0.473574 -1.021654 0.065986 0.010530 0.033329 0.074672 0.024720 -0.072807 -0.026028 0.010914 0.206037 -0.071403 -0.043879 0.115282 8.155420 9.677425 -2.968721 1.603888 10.004281 0.484881 4.784554 0.003578 110 C 10.465164 8.341918 14.459689 0.074828 23.404493 0.34757973E+03 0.76634806E+04 6.984818 6.087792 0.076228 2.062066 0.998252 24.752687 67.079488 0.694765 0.399849 -1.083967 -0.087757 0.105762 0.019995 0.138876 0.016876 -0.034622 -0.031973 -0.096289 -0.042619 -0.064922 -0.010129 0.075051 7.566728 8.322532 -0.958271 0.178369 7.811663 -0.225537 6.565990 0.006671 111 C 9.411624 7.723594 15.416272 -0.380453 28.664557 0.48830410E+03 0.11801082E+05 8.071132 7.272930 -0.123136 1.948188 0.998289 30.840384 89.465570 0.623900 0.406219 -1.072382 0.032040 0.034936 -0.028437 0.055279 0.018134 -0.024420 -0.036951 -0.013678 -0.017872 -0.038314 -0.016380 0.054695 8.548460 9.025350 0.822215 -1.450129 7.535936 1.036652 9.084094 0.004758 112 C 9.423330 8.307365 16.809320 0.665703 19.522881 0.23722889E+03 0.48716671E+04 6.857235 5.607721 0.051613 2.099245 0.999687 21.506587 60.920821 0.600012 0.497092 -1.001777 -0.001057 0.011946 0.028653 0.031062 -0.060876 0.031939 -0.013362 0.048286 -0.094562 -0.053315 -0.037379 0.090694 7.568478 6.869658 2.318194 -1.899314 7.089940 0.790573 8.745837 0.001082 113 C 1.755900 12.251908 15.287152 0.600051 23.157252 0.24302886E+03 0.49927742E+04 7.518055 5.555641 -0.018486 2.068347 0.999501 21.692501 60.338276 0.626009 0.476257 -1.018282 -0.040189 -0.064998 0.012702 0.077468 -0.025930 -0.030385 0.093151 -0.056952 0.143315 -0.069656 -0.060860 0.130516 9.221192 9.042064 0.102597 0.886176 10.177037 -5.333871 8.444473 -0.002695 114 C 2.505084 13.397626 14.712474 0.059197 25.748156 0.37755145E+03 0.85226069E+04 7.550610 6.388621 -0.080437 1.995098 0.998330 25.799264 71.408751 0.669330 0.405387 -1.077156 -0.029307 0.079818 -0.098635 0.130225 -0.078330 0.007201 0.005145 0.012528 -0.019141 -0.076462 -0.005346 0.081807 8.623893 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0.018834 0.042986 9.878616 9.579754 -4.001170 -0.301992 11.776775 -1.357199 8.279318 0.058732 238 O 2.412607 3.122536 12.284643 -0.546116 40.944035 0.61288485E+03 0.15211052E+05 9.419192 7.637208 0.165063 2.089794 0.998997 28.081419 74.793367 0.691519 0.356879 -1.141648 -0.032577 -0.018422 0.016518 0.040908 0.015419 0.015577 -0.040763 0.036186 0.010254 -0.056998 0.022050 0.034948 11.227926 13.109498 -0.971765 0.369247 10.711724 5.259052 9.862557 0.060929 239 O 0.475264 2.384185 11.291687 -0.524126 38.707066 0.50350885E+03 0.11874195E+05 9.038991 6.885967 0.600492 2.254553 0.998416 26.750968 69.015536 0.735453 0.353146 -1.146871 0.021100 -0.005285 0.017453 0.027888 0.056984 0.007944 -0.014880 -0.035078 0.154143 -0.086994 0.031525 0.055469 11.177300 8.471411 2.453413 2.665759 13.372636 7.542198 11.687854 0.039620 240 O 1.538168 3.562637 14.910701 -0.548663 34.201764 0.55126014E+03 0.13360997E+05 8.395421 7.323327 0.275251 2.142118 0.995593 27.778715 73.782149 0.692680 0.364831 -1.132224 -0.017541 -0.033606 -0.007260 0.038597 0.014359 -0.011925 0.045543 0.077454 -0.135845 -0.080816 0.016708 0.064109 8.933013 13.470442 1.232500 -0.641552 6.023267 0.879361 7.305330 0.041073 241 O 11.331408 2.818830 15.749076 -0.634287 33.578758 0.56401503E+03 0.13725030E+05 8.109694 7.246903 0.455152 2.132734 0.999311 30.197179 79.918665 0.720838 0.349177 -1.146666 0.034808 -0.035103 -0.019324 0.053077 0.057332 -0.096645 -0.009228 -0.151963 0.109617 -0.155834 0.042229 0.113605 8.249118 7.708555 2.097838 -2.564523 7.511642 -1.821274 9.527157 0.008328 242 O 11.434421 17.653150 10.953428 -0.874346 45.060549 0.91944933E+03 0.25281269E+05 9.811767 9.110784 -0.034880 1.953682 0.998483 33.912961 95.397369 0.657991 0.338544 -1.155594 -0.011744 0.015854 -0.025124 0.031945 -0.024168 -0.036574 0.039194 -0.006977 0.208917 -0.059294 -0.037215 0.096509 10.700582 13.081417 1.755097 0.547449 9.973491 -0.037889 9.046838 0.117515 243 O 11.066852 15.483560 9.345785 -0.600191 37.774028 0.66735683E+03 0.16919721E+05 8.897414 7.986670 0.182223 2.080415 0.998771 29.188705 78.581202 0.674010 0.358430 -1.140385 -0.002528 -0.024651 -0.016861 0.029973 0.022958 -0.034062 0.020821 -0.046899 0.095570 -0.064879 0.015862 0.049017 9.594395 9.198824 -1.675690 -0.413407 6.969926 1.733091 12.614434 0.074845 244 O 11.023540 15.194403 7.114363 -0.478396 34.947591 0.48281030E+03 0.11284515E+05 8.438891 6.791244 0.345293 2.195677 0.995650 25.869656 66.777676 0.731554 0.358223 -1.141032 -0.015130 0.008002 0.030692 0.035141 0.053762 0.027396 -0.014045 -0.047709 -0.023563 -0.069999 0.007096 0.062903 9.784208 10.080938 -1.084034 5.308846 6.659319 0.946808 12.612366 0.029123 245 O 2.946400 17.678611 7.614478 -0.572459 35.067322 0.52857362E+03 0.12628695E+05 8.448267 7.041864 0.632473 2.247724 0.998320 27.695644 72.126099 0.728705 0.351804 -1.146955 -0.010760 0.002490 0.007896 0.013577 0.019958 -0.000977 -0.062804 0.034550 -0.107560 -0.084074 0.024578 0.059496 9.676622 11.373087 5.463140 -2.408627 10.857877 -2.072288 6.798901 0.040958 246 O 1.719611 17.153035 9.365790 -0.556729 38.579332 0.67834097E+03 0.17346587E+05 9.138591 8.181325 -0.184538 1.981951 0.996975 28.715040 78.790849 0.647306 0.370024 -1.126255 0.011008 0.006500 -0.017420 0.021608 -0.020865 0.002729 0.008357 0.095050 0.053745 -0.061819 0.018835 0.042984 9.878628 9.579751 0.302009 -4.001181 8.279299 1.357150 11.776835 0.058739 247 O 11.192107 14.994357 12.215536 -0.546158 40.947218 0.61293349E+03 0.15212560E+05 9.419678 7.637481 0.165044 2.089761 0.998998 28.082584 74.797186 0.691511 0.356877 -1.141650 -0.032589 -0.016498 -0.018418 0.040908 -0.015582 0.015420 0.040754 0.012957 -0.059406 -0.056991 0.022046 0.034944 11.228772 13.109846 -0.369459 -0.971485 9.863376 -5.259934 10.713094 0.060933 248 O 9.254764 15.987313 11.477185 -0.524138 38.708046 0.50351987E+03 0.11874532E+05 9.039210 6.886064 0.600466 2.254544 0.998416 26.751198 69.016586 0.735444 0.353148 -1.146868 0.021094 -0.017462 -0.005276 0.027888 -0.007940 0.056981 0.014884 -0.094597 -0.024450 -0.086987 0.031521 0.055466 11.177711 8.471663 -2.665953 2.453675 11.688202 -7.542568 13.373268 0.039632 249 O 10.317668 12.368299 12.655637 -0.548480 34.188581 0.55099968E+03 0.13352981E+05 8.393004 7.321411 0.275373 2.142262 0.995587 27.773220 73.760598 0.692803 0.364812 -1.132249 -0.017566 0.007158 -0.033366 0.038381 0.011941 0.014381 -0.045560 0.106544 -0.048025 -0.080804 0.016775 0.064029 8.930333 13.466189 0.641227 1.232362 7.302849 -0.878944 6.021960 0.041033 250 O 8.404908 11.529924 11.911830 -0.634359 33.582629 0.56410828E+03 0.13727878E+05 8.110318 7.247513 0.454774 2.132590 0.999310 30.199081 79.925596 0.720806 0.349178 -1.146664 0.034847 0.019303 -0.035007 0.053033 0.096560 0.057309 0.009235 -0.130681 0.173193 -0.155737 0.042202 0.113535 8.249711 7.708993 2.564663 2.098092 9.527773 1.821394 7.512366 0.008241 251 O 8.507921 16.325572 8.560150 -0.874353 45.060858 0.91945898E+03 0.25281639E+05 9.811828 9.110831 -0.034893 1.953680 0.998483 33.913146 95.398552 0.657989 0.338544 -1.155593 -0.011735 0.025116 0.015860 0.031939 0.036567 -0.024163 -0.039195 -0.107933 -0.093986 -0.059285 -0.037214 0.096498 10.700662 13.081429 -0.547426 1.755090 9.046882 0.037931 9.973675 0.117518 252 O 5.213852 2.702440 8.840215 -0.600178 37.773389 0.66734605E+03 0.16919374E+05 8.897261 7.986587 0.182166 2.080395 0.998771 29.188602 78.580665 0.674016 0.358429 -1.140387 -0.002517 0.024630 0.016856 0.029951 -0.022966 0.034066 0.020810 -0.046907 0.095587 -0.064887 0.015871 0.049016 9.594142 9.198822 1.675803 0.413463 6.969939 1.733008 12.613664 0.074826 253 O 5.170540 2.991597 11.071637 -0.478490 34.948511 0.48282717E+03 0.11284981E+05 8.438859 6.791237 0.345637 2.195756 0.995653 25.870733 66.780138 0.731576 0.358210 -1.141045 -0.015143 -0.008067 -0.030751 0.035214 -0.053812 -0.027415 -0.014057 -0.047715 -0.023635 -0.070049 0.007087 0.062962 9.784077 10.081217 1.084343 -5.308822 6.659191 0.946313 12.611823 0.029123 254 O 8.799400 0.507389 10.571522 -0.572460 35.067456 0.52857471E+03 0.12628732E+05 8.448299 7.041873 0.632446 2.247711 0.998320 27.695755 72.126493 0.728705 0.351804 -1.146955 -0.010756 -0.002502 -0.007904 0.013580 -0.019954 0.000981 -0.062814 0.034544 -0.107572 -0.084084 0.024581 0.059502 9.676668 11.372996 -5.463160 2.408660 10.858039 -2.072361 6.798970 0.040955 255 O 7.572611 1.032965 8.820210 -0.556729 38.579241 0.67833892E+03 0.17346521E+05 9.138569 8.181310 -0.184529 1.981954 0.996975 28.715010 78.790729 0.647307 0.370024 -1.126255 0.011017 -0.006502 0.017414 0.021607 0.020866 -0.002730 0.008358 0.095054 0.053738 -0.061821 0.018834 0.042987 9.878589 9.579639 -0.301984 4.001106 8.279409 1.357216 11.776719 0.058733 256 O 5.339107 3.191643 5.970464 -0.546105 40.943655 0.61287775E+03 0.15210834E+05 9.419162 7.637175 0.165067 2.089800 0.998997 28.081235 74.792811 0.691519 0.356881 -1.141647 -0.032568 0.016512 0.018417 0.040897 0.015576 -0.015417 0.040769 0.012967 -0.059416 -0.057003 0.022050 0.034953 11.227923 13.109334 0.369535 0.971501 9.862788 -5.259146 10.711646 0.060927 257 O 3.401764 2.198687 6.708815 -0.524131 38.707179 0.50351099E+03 0.11874261E+05 9.039010 6.885984 0.600490 2.254550 0.998416 26.751086 69.015946 0.735452 0.353146 -1.146870 0.021106 0.017442 0.005279 0.027885 0.007951 -0.056983 0.014877 -0.094608 -0.024437 -0.086993 0.031529 0.055463 11.177310 8.471586 2.665947 -2.453568 11.687895 -7.542133 13.372451 0.039617 258 O 4.464668 5.817701 5.530363 -0.548706 34.204897 0.55132532E+03 0.13362999E+05 8.395986 7.323807 0.275206 2.142073 0.995594 27.780159 73.787660 0.692649 0.364836 -1.132218 -0.017527 -0.007322 0.033638 0.038630 -0.011915 -0.014354 -0.045557 0.106705 -0.048242 -0.080843 0.016712 0.064131 8.933609 13.471550 -0.641540 -1.232816 7.305659 -0.879367 6.023617 0.041038 259 O 2.551908 6.656076 6.274170 -0.634289 33.579474 0.56402327E+03 0.13725281E+05 8.109833 7.246977 0.455343 2.132788 0.999312 30.197258 79.919031 0.720832 0.349179 -1.146664 0.034705 -0.019385 0.035088 0.053022 -0.096720 -0.057303 0.009194 -0.130596 0.173049 -0.155817 0.042229 0.113588 8.249308 7.709062 -2.564764 -2.097903 9.527262 1.821252 7.511599 0.008326 260 O 2.654921 1.860428 9.625850 -0.874348 45.060852 0.91945670E+03 0.25281557E+05 9.811819 9.110817 -0.034911 1.953669 0.998483 33.913293 95.398880 0.657989 0.338544 -1.155593 -0.011738 -0.025129 -0.015859 0.031949 -0.036572 0.024170 -0.039199 -0.107937 -0.093996 -0.059293 -0.037215 0.096507 10.700641 13.081622 0.547438 -1.755090 9.046898 0.037794 9.973404 0.117507 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 37.337579 The total net atomic charge of the unit cell is -0.000007 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= 143404 The rms potential error without charges in kcal/mol is= 9.55227 The rms potential error with partial charges in kcal/mol is= 1.18627 The RRMSE value at monopole order= 0.12419 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.17991 The RRMSE value at monopole order with cloud penetration is= 0.12352 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.95818 The RRMSE value at dipole order= 0.10031 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.95099 The RRMSE value at dipole order with cloud penetration= 0.09956 ****************************************************** 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.