260 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.407300 0.000000 0.000000 }, { -3.136877 11.054550 0.000000 }, { 0.000000 0.000000 35.108000 }] Co 2.406897 5.568951 29.918687 0.756834 Co 1.295087 11.012874 12.364687 0.757122 Co 2.863526 5.485599 5.189313 0.756940 Co 3.975336 0.041676 22.743313 0.757165 H 0.827253 4.743507 33.780918 0.114930 H 1.042374 5.988250 0.491512 0.121927 H 2.102807 6.544294 2.411920 0.088175 H 0.573471 3.507609 4.255090 0.085225 H -0.543719 2.873078 2.387344 0.130015 H 6.313966 2.915085 0.723225 0.117584 H 6.390080 2.714997 31.842956 0.111612 H 4.185383 2.576816 0.530131 0.120098 H 2.171880 1.510052 0.449382 0.081901 H 2.966699 0.054167 32.085201 0.079777 H 5.038850 1.053499 32.074669 0.123724 H 1.626421 10.128179 29.294115 0.123479 H 6.456791 2.992467 28.721855 0.132917 H 5.155131 4.750140 29.350288 0.089044 H 1.971891 2.534808 29.343266 0.095576 H 3.175499 0.701964 28.739409 0.125416 H 7.083675 1.464728 27.085822 0.114690 H 4.829993 8.642447 27.415837 0.114148 H 7.957111 0.967273 24.863486 0.128617 H 1.261250 1.060131 23.367885 0.096866 H 0.338669 9.860659 25.611286 0.087179 H -1.321763 9.647306 27.163060 0.126628 H 6.011608 0.783768 16.226918 0.114940 H 2.659610 10.593575 18.045512 0.121905 H 1.599177 10.037531 19.965920 0.088155 H 6.265390 2.019666 21.809090 0.085204 H 7.382580 2.654197 19.941344 0.129992 H 0.524895 2.612190 18.277225 0.117604 H 0.448781 2.812278 14.288956 0.111597 H 2.653478 2.950459 18.084131 0.120097 H 4.666981 4.017223 18.003382 0.081895 H 3.872163 5.473108 14.531201 0.079732 H 1.800011 4.473776 14.520669 0.123689 H 2.075564 6.453646 11.740115 0.123521 H 0.382070 2.534808 11.167855 0.132907 H 1.683731 0.777135 11.796288 0.089035 H 4.866971 2.992467 11.789266 0.095564 H 3.663363 4.825311 11.185409 0.125402 H -0.244814 4.062547 9.531822 0.114716 H -1.128008 7.939378 9.861837 0.114176 H -1.118249 4.560002 7.309486 0.128634 H 5.577612 4.467144 5.813885 0.096880 H 3.363315 6.721166 8.057286 0.087207 H 5.023748 6.934519 9.609060 0.126653 H 4.443170 6.311043 1.327082 0.114924 H 4.228049 5.066300 34.616488 0.121907 H 3.167616 4.510256 32.696080 0.088166 H 4.696952 7.546941 30.852910 0.085227 H 5.814142 8.181472 32.720656 0.130007 H -1.043543 8.139465 34.384775 0.117597 H -1.119657 8.339553 3.265044 0.111593 H 1.085040 8.477734 34.577869 0.120115 H 3.098543 9.544498 34.658618 0.081918 H 2.303724 11.000383 3.022799 0.079765 H 0.231573 10.001051 3.033331 0.123712 H 3.644002 0.926371 5.813885 0.123511 H -1.186368 8.062083 6.386145 0.132926 H 0.115292 6.304410 5.757712 0.089056 H 3.298532 8.519742 5.764734 0.095589 H 2.094924 10.352586 6.368591 0.125420 H -1.813252 9.589822 8.022178 0.114718 H 0.440430 2.412103 7.692163 0.114177 H -2.686688 10.087277 10.244514 0.128626 H 4.009173 9.994419 11.740115 0.096879 H 4.931754 1.193891 9.496714 0.087191 H 6.592186 1.407244 7.944940 0.126636 H -0.741185 10.270782 18.881082 0.114922 H 2.610813 0.460975 17.062488 0.121927 H 3.671246 1.017019 15.142080 0.088174 H -0.994967 9.034884 13.298910 0.085213 H -2.112157 8.400353 15.166656 0.130009 H 4.745528 8.442360 16.830775 0.117578 H 4.821642 8.242272 20.819044 0.111591 H 2.616945 8.104091 17.023869 0.120073 H 0.603442 7.037327 17.104618 0.081874 H 1.398260 5.581442 20.576799 0.079726 H 3.470412 6.580774 20.587331 0.123682 H 3.194859 4.600904 23.367885 0.123509 H 4.888353 8.519742 23.940145 0.132942 H 3.586692 10.277415 23.311712 0.089079 H 0.403452 8.062083 23.318734 0.095599 H 1.607060 6.229239 23.922591 0.125439 H 5.515237 6.992003 25.576178 0.114712 H 6.398431 3.115172 25.246163 0.114175 H 6.388672 6.494548 27.798514 0.128630 H -0.307189 6.587406 29.294115 0.096868 H 1.907108 4.333384 27.050714 0.087200 H 0.246675 4.120031 25.498940 0.126650 C 0.233159 4.001747 31.312474 0.579280 C -0.471101 3.751914 32.610066 0.007687 C 0.064263 4.211784 33.801631 -0.165304 C -0.510199 3.895623 35.019177 0.070590 C 0.136731 4.326751 1.176820 0.123249 C 0.935882 5.450999 1.244930 -0.198207 C 1.571316 5.780424 2.409462 0.092928 C 0.679185 4.015013 3.481660 0.086971 C 0.006457 3.621471 2.357151 -0.189358 C 6.713003 3.138387 35.021634 -0.192964 C 6.135139 2.721630 33.844814 0.082838 C 6.762955 3.015681 32.638503 -0.159104 C 4.839462 1.984292 33.852187 0.113015 C 3.963234 2.073834 34.886820 -0.200033 C 2.745031 1.424931 34.831349 0.088449 C 3.212940 0.575942 32.815097 0.070259 C 4.463768 1.183942 32.792276 -0.202545 C 2.911861 7.832149 29.007283 0.541320 C 3.190076 9.177487 28.442044 0.008317 C 2.371485 10.251990 28.753101 -0.168811 C 5.801483 0.457658 28.255269 0.084848 C 4.970208 1.627230 28.646724 0.113787 C 5.542953 2.870867 28.843680 -0.179192 C 4.749973 3.923260 29.220037 0.085667 C 2.888840 2.627667 29.218984 0.088276 C 3.603343 1.520001 28.851052 -0.195707 C 6.895928 0.621266 27.429178 -0.170096 C 4.579449 10.615684 27.100918 0.078913 C 4.282664 9.365415 27.622623 -0.175588 C -2.691382 10.770448 26.176525 0.120386 C 0.331531 0.490822 25.028493 -0.199034 C 1.371290 0.553833 24.138154 0.102578 C -0.473921 10.282942 25.449087 0.097438 C -1.467227 10.148077 26.392088 -0.207211 C 6.605703 1.525528 13.758474 0.579345 C 7.309962 1.775361 15.056066 0.007672 C 6.774598 1.315491 16.247631 -0.165304 C 7.349060 1.631652 17.465177 0.070623 C 6.702130 1.200524 18.730820 0.123209 C 5.902980 0.076276 18.798930 -0.198212 C 2.130669 10.801401 19.963462 0.092913 C 6.159676 1.512262 21.035660 0.086983 C 6.832405 1.905804 19.911151 -0.189351 C 0.125859 2.388888 17.467634 -0.192934 C 0.703723 2.805645 16.290814 0.082850 C 0.075906 2.511594 15.084503 -0.159129 C 1.999400 3.542983 16.298187 0.112999 C 2.875627 3.453441 17.332820 -0.200027 C 4.093830 4.102344 17.277349 0.088468 C 3.625921 4.951333 15.261097 0.070229 C 2.375093 4.343333 15.238276 -0.202570 C 0.790124 8.749676 11.453283 0.541347 C 0.511909 7.404338 10.888044 0.008371 C 1.330499 6.329835 11.199101 -0.168800 C 1.037378 5.069617 10.701269 0.084906 C 1.868653 3.900045 11.092724 0.113725 C 1.295908 2.656408 11.289680 -0.179153 C 2.088888 1.604015 11.666037 0.085679 C 3.950021 2.899608 11.664984 0.088310 C 3.235519 4.007274 11.297052 -0.195680 C -0.057067 4.906009 9.875178 -0.170067 C -0.877464 5.966141 9.546918 0.078959 C -0.580679 7.216410 10.068623 -0.175571 C 6.393367 5.811377 8.622525 0.120368 C 6.507330 5.036453 7.474493 -0.199004 C 5.467572 4.973442 6.584154 0.102592 C 4.175905 6.298883 7.895087 0.097438 C 5.169211 6.433748 8.838088 -0.207213 C 5.037264 7.052803 3.795526 0.579327 C 5.741524 7.302636 2.497934 0.007671 C 5.206160 6.842766 1.306369 -0.165315 C 5.780622 7.158927 0.088823 0.070604 C 5.133692 6.727799 33.931180 0.123213 C 4.334541 5.603551 33.863070 -0.198225 C 3.699107 5.274126 32.698538 0.092894 C 4.591238 7.039537 31.626340 0.086972 C 5.263966 7.433079 32.750849 -0.189361 C -1.442580 7.916163 0.086366 -0.192956 C -0.864716 8.332920 1.263186 0.082824 C -1.492532 8.038869 2.469497 -0.159146 C 0.430961 9.070258 1.255813 0.113017 C 1.307189 8.980716 0.221180 -0.200019 C 2.525392 9.629619 0.276651 0.088466 C 2.057483 10.478608 2.292903 0.070244 C 0.806655 9.870608 2.315724 -0.202556 C 2.358562 3.222401 6.100717 0.541329 C 2.080347 1.877063 6.665956 0.008379 C 2.898938 0.802560 6.354899 -0.168809 C -0.531060 10.596892 6.852731 0.084904 C 0.300215 9.427320 6.461276 0.113732 C -0.272530 8.183683 6.264320 -0.179167 C 0.520450 7.131290 5.887963 0.085665 C 2.381583 8.426883 5.889016 0.088284 C 1.667080 9.534549 6.256948 -0.195694 C -1.625505 10.433284 7.678822 -0.170095 C 0.690974 0.438866 8.007082 0.078948 C 0.987759 1.689135 7.485377 -0.175580 C 7.961805 0.284102 8.931475 0.120364 C 4.938892 10.563728 10.079507 -0.198999 C 3.899133 10.500717 10.969846 0.102561 C 5.744344 0.771608 9.658913 0.097439 C 6.737650 0.906473 8.715912 -0.207200 C -1.335280 9.529022 21.349526 0.579329 C -2.039539 9.279189 20.051934 0.007663 C -1.504175 9.739059 18.860369 -0.165307 C -2.078637 9.422898 17.642823 0.070569 C -1.431707 9.854026 16.377180 0.123271 C -0.632557 10.978274 16.309070 -0.198202 C 3.139754 0.253149 15.144538 0.092938 C -0.889253 9.542288 14.072340 0.086966 C -1.561982 9.148746 15.196849 -0.189345 C 5.144564 8.665662 17.640366 -0.192960 C 4.566700 8.248905 18.817186 0.082842 C 5.194517 8.542956 20.023497 -0.159109 C 3.271023 7.511567 18.809813 0.112989 C 2.394796 7.601109 17.775180 -0.200055 C 1.176593 6.952206 17.830651 0.088434 C 1.644502 6.103217 19.846903 0.070222 C 2.895330 6.711217 19.869724 -0.202580 C 4.480299 2.304874 23.654717 0.541352 C 4.758514 3.650212 24.219956 0.008349 C 3.939924 4.724715 23.908899 -0.168796 C 4.233045 5.984933 24.406731 0.084866 C 3.401770 7.154505 24.015276 0.113796 C 3.974515 8.398142 23.818320 -0.179145 C 3.181535 9.450535 23.441963 0.085724 C 1.320402 8.154942 23.443016 0.088339 C 2.034904 7.047276 23.810948 -0.195671 C 5.327490 6.148541 25.232822 -0.170074 C 6.147887 5.088409 25.561082 0.078932 C 5.851102 3.838140 25.039377 -0.175548 C -1.122944 5.243173 26.485475 0.120391 C -1.236907 6.018097 27.633507 -0.199002 C -0.197149 6.081108 28.523846 0.102594 C 1.094518 4.755667 27.212913 0.097430 C 0.101212 4.620802 26.269912 -0.207216 N 1.480782 5.086198 3.536780 -0.228769 N 2.347794 0.697542 33.818834 -0.279084 N 3.431055 3.833718 29.412078 -0.234324 N -0.596305 10.974957 24.321769 -0.222550 N 5.358080 0.441077 21.090780 -0.228876 N 4.491068 4.829733 16.264834 -0.279094 N 3.407807 1.693557 11.858078 -0.234449 N 4.298290 5.606868 6.767769 -0.222395 N 3.789641 5.968352 31.571220 -0.228739 N 2.922629 10.357008 1.289166 -0.279068 N 1.839368 7.220832 5.695922 -0.234383 N 5.866728 0.079593 10.786231 -0.222434 N -0.087657 10.613473 14.017220 -0.228802 N 0.779355 6.224817 18.843166 -0.279128 N 1.862616 9.360993 23.249922 -0.234416 N 0.972133 5.447682 28.340231 -0.222382 O 1.053965 4.984497 31.306155 -0.575905 O -0.004052 3.255565 30.353324 -0.564712 O 1.994503 7.696288 29.863567 -0.538364 O 3.600453 6.845420 28.639351 -0.556652 O 5.784896 0.542778 13.752155 -0.576021 O 6.842913 2.271710 12.799324 -0.564698 O 1.707482 8.885537 12.309567 -0.538289 O 0.101531 9.736405 11.085351 -0.556613 O 4.216458 6.070053 3.801845 -0.576004 O 5.274475 7.798985 4.754676 -0.564732 O 3.275920 3.358262 5.244433 -0.538375 O 1.669970 4.209130 6.468649 -0.556674 O -0.514473 10.511772 21.355845 -0.575976 O -1.572490 8.782840 22.308676 -0.564721 O 3.562941 2.169013 22.798433 -0.538358 O 5.168892 1.318145 24.022649 -0.556656 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 2.406897 5.568951 29.918687 0.756834 112.048608 0.22403351E+04 0.73662323E+05 18.528014 15.127635 1.075600 2.170313 0.993375 49.464596 131.861709 0.486310 0.383054 -1.170655 -0.037834 0.071583 0.048743 0.094506 -0.035248 -0.175227 -0.088204 0.044720 -0.251787 -0.234252 0.051137 0.183115 22.427410 21.378479 0.773274 4.373335 22.719779 -3.964035 23.183971 2.851752 2 Co 1.295087 11.012874 12.364687 0.757122 112.075819 0.22410030E+04 0.73685961E+05 18.526317 15.126215 1.076841 2.170724 0.993368 49.468768 131.852060 0.486535 0.382868 -1.170858 0.037834 -0.071674 0.048694 0.094549 -0.035303 0.174698 0.088027 0.045062 -0.251302 -0.233658 0.050966 0.182693 22.425351 21.376772 0.773125 -4.372844 22.717329 3.963563 23.181950 2.852931 3 Co 2.863526 5.485599 5.189313 0.756940 112.066607 0.22407744E+04 0.73678270E+05 18.527362 15.127049 1.076239 2.170515 0.993372 49.468642 131.861535 0.486433 0.382950 -1.170769 0.037837 -0.071694 -0.048695 0.094567 -0.035302 -0.174558 -0.088043 0.045964 -0.252093 -0.233609 0.050756 0.182853 22.426648 21.377840 0.773188 4.373045 22.719033 -3.963847 23.183071 2.852518 4 Co 3.975336 0.041676 22.743313 0.757165 112.051427 0.22403800E+04 0.73662150E+05 18.526020 15.125953 1.076510 2.170638 0.993370 49.461639 131.840573 0.486439 0.382961 -1.170758 -0.037806 0.071597 -0.048790 0.094530 -0.035346 0.175201 0.088498 0.044266 -0.250867 -0.234322 0.051352 0.182971 22.425075 21.376554 0.773170 -4.373206 22.716856 3.963416 23.181814 2.855578 5 H 0.827253 4.743507 33.780918 0.114930 1.005088 0.74882865E+01 0.73213421E+02 1.724778 1.651370 -1.284684 2.267302 0.994916 3.767020 10.960228 0.458733 1.365644 -0.688892 0.027066 0.021056 -0.002713 0.034399 0.008121 0.001755 0.002587 0.004176 -0.013427 -0.006696 -0.004493 0.011189 1.743764 2.039744 0.400078 -0.036737 1.571317 0.058120 1.620232 0.000062 6 H 1.042374 5.988250 0.491512 0.121927 0.949408 0.71483193E+01 0.69277110E+02 1.680523 1.631689 -1.249156 2.293561 0.994056 3.713952 10.857729 0.452499 1.396697 -0.683106 0.001663 0.017885 -0.027400 0.032762 0.008229 0.003868 -0.008264 -0.006562 0.029468 -0.016231 0.002072 0.014159 1.674299 1.410769 0.060282 -0.000709 1.703496 -0.261191 1.908633 0.000189 7 H 2.102807 6.544294 2.411920 0.088175 1.031860 0.75933336E+01 0.74494341E+02 1.756868 1.663907 -1.180471 2.312230 0.994826 3.808702 11.097933 0.456623 1.367279 -0.688734 0.026540 0.036771 -0.000839 0.045356 0.016342 -0.000361 -0.001871 -0.015203 0.000269 -0.018095 -0.000057 0.018152 1.785083 1.859771 0.466318 0.084380 2.009998 0.027793 1.485482 0.000163 8 H 0.573471 3.507609 4.255090 0.085225 1.183409 0.83734145E+01 0.82521587E+02 1.790980 1.645414 -0.999317 2.389737 0.997540 3.539303 9.685827 0.512580 1.212493 -0.724001 -0.006962 -0.028627 0.035979 0.046502 0.013733 -0.001669 -0.008619 -0.010662 0.002665 -0.016002 -0.002130 0.018131 1.870399 1.423960 0.026845 0.068911 1.710063 -0.521162 2.477175 -0.000079 9 H -0.543719 2.873078 2.387344 0.130015 1.007135 0.72481670E+01 0.68853224E+02 1.611886 1.539235 -0.859326 2.481058 0.999386 3.215505 8.619911 0.526013 1.225782 -0.722530 -0.020831 -0.028339 0.001217 0.035193 0.012203 0.001866 -0.007229 -0.006185 0.014820 -0.016731 0.003615 0.013116 1.620121 1.609068 0.406853 0.093868 1.806767 0.014196 1.444527 0.000195 10 H 6.313966 2.915085 0.723225 0.117584 1.050158 0.80279616E+01 0.79402063E+02 1.748815 1.691502 -1.068698 2.374887 0.996967 3.603808 10.346749 0.463350 1.336506 -0.696675 -0.014304 -0.009463 0.029939 0.034504 0.007152 -0.005770 -0.000145 0.009895 0.033800 -0.014597 0.000640 0.013958 1.744627 1.761234 0.213232 -0.137370 1.499154 -0.133932 1.973494 -0.000031 11 H 6.390080 2.714997 31.842956 0.111612 1.055254 0.79624107E+01 0.78995403E+02 1.773866 1.697119 -1.362660 2.228185 0.993913 3.837665 11.220941 0.455132 1.356473 -0.690557 -0.012521 -0.012484 -0.029707 0.034571 0.006108 0.006016 0.001782 -0.000939 0.005428 -0.008317 -0.001082 0.009400 1.790853 1.724307 0.242919 0.262461 1.508419 0.191783 2.139832 -0.000081 12 H 4.185383 2.576816 0.530131 0.120098 0.985829 0.73444612E+01 0.70347503E+02 1.616032 1.572625 -0.852449 2.475728 0.999301 3.329389 9.108967 0.506402 1.262762 -0.713623 0.007979 0.017082 0.029196 0.034755 0.006045 -0.004205 0.011505 0.005875 0.027643 -0.016899 0.001764 0.015135 1.599125 1.501043 0.156563 0.092432 1.595405 0.273899 1.700926 -0.000057 13 H 2.171880 1.510052 0.449382 0.081901 1.169443 0.85836666E+01 0.85438103E+02 1.812041 1.697816 -0.786727 2.494267 0.999373 3.524499 9.812256 0.488639 1.259330 -0.714501 -0.028481 0.000293 0.032508 0.043221 0.009783 -0.006763 0.007057 0.015459 0.013643 -0.018539 0.006317 0.012222 1.830482 1.995701 -0.065523 -0.577798 1.503869 0.045841 1.991877 -0.000081 14 H 2.966699 0.054167 32.085201 0.079777 1.207101 0.87565842E+01 0.86765500E+02 1.785934 1.666078 -0.795523 2.487039 0.999337 3.408333 9.177695 0.520004 1.188740 -0.731809 -0.014010 -0.024796 -0.033187 0.043732 0.008849 -0.000512 0.012697 0.011820 0.009376 -0.018562 0.004420 0.014142 1.809501 1.522070 0.224704 0.212776 1.797330 0.453640 2.109103 0.000018 15 H 5.038850 1.053499 32.074669 0.123724 1.020023 0.75699661E+01 0.73483408E+02 1.691384 1.625887 -0.960596 2.430737 0.998300 3.431256 9.631694 0.481829 1.309537 -0.703067 0.023682 -0.006736 -0.024963 0.035063 0.003067 -0.007501 0.009674 0.012483 0.004957 -0.015526 0.003349 0.012177 1.690556 1.692711 0.044390 -0.374550 1.447618 0.100597 1.931338 -0.000032 16 H 1.626421 10.128179 29.294115 0.123479 1.072379 0.80189586E+01 0.78679455E+02 1.716598 1.645287 -1.157595 2.332930 0.996753 3.507893 9.780644 0.493135 1.265892 -0.711681 -0.027831 -0.006064 0.022409 0.036243 -0.000826 -0.010349 0.002033 0.010663 -0.003719 -0.008941 -0.004560 0.013500 1.732110 1.852180 -0.043116 -0.353349 1.675242 -0.060518 1.668908 0.000222 17 H 6.456791 2.992467 28.721855 0.132917 0.931065 0.67428465E+01 0.64700744E+02 1.686368 1.605079 -1.348558 2.252311 0.993561 3.749456 11.074152 0.445512 1.432785 -0.675613 0.036572 0.002803 -0.000589 0.036684 0.000701 -0.006374 0.004963 0.006645 -0.040214 -0.016289 0.004602 0.011687 1.718865 2.189930 0.079338 -0.092887 1.508416 0.052195 1.458249 0.000311 18 H 5.155131 4.750140 29.350288 0.089044 1.061286 0.78052929E+01 0.77136950E+02 1.792401 1.688486 -1.229370 2.288519 0.994337 3.849312 11.273811 0.452476 1.369736 -0.688118 0.021939 0.038627 0.004971 0.044700 0.007470 0.004899 0.004262 -0.003161 -0.041864 -0.015403 -0.000579 0.015983 1.838885 1.677833 0.279314 0.002917 2.329499 0.145392 1.509323 0.000338 19 H 1.971891 2.534808 29.343266 0.095576 1.139189 0.81926677E+01 0.81249746E+02 1.820861 1.684326 -1.159483 2.318036 0.996208 3.720179 10.612334 0.475610 1.298549 -0.703385 -0.044013 -0.011240 0.006571 0.045899 0.011717 0.001618 0.004688 -0.004299 -0.037924 -0.013696 -0.005221 0.018918 1.892339 2.675686 -0.097391 -0.218437 1.510187 0.045015 1.491144 0.000122 20 H 3.175499 0.701964 28.739409 0.125416 1.028338 0.74650331E+01 0.71777389E+02 1.659461 1.581157 -0.993670 2.413016 0.998277 3.354478 9.188274 0.507225 1.255884 -0.714764 -0.016798 -0.029042 -0.001875 0.033602 0.004146 -0.006291 0.002603 0.001598 -0.049596 -0.018467 0.005576 0.012891 1.679572 1.589909 0.229438 0.087159 2.060588 0.189715 1.388219 0.000349 21 H 7.083675 1.464728 27.085822 0.114690 0.971741 0.70656592E+01 0.68244623E+02 1.705914 1.619229 -1.194288 2.315660 0.994791 3.714126 10.822992 0.455717 1.391537 -0.684064 0.006209 0.030347 -0.010588 0.032735 -0.000247 -0.005192 -0.005021 -0.009100 -0.013792 -0.009792 0.000789 0.009003 1.749612 1.483687 0.006676 -0.156876 2.179812 -0.194539 1.585336 -0.000060 22 H 4.829993 8.642447 27.415837 0.114148 1.033383 0.75089723E+01 0.73377951E+02 1.745004 1.642614 -1.333615 2.244754 0.993533 3.798799 11.006496 0.465157 1.347478 -0.692035 0.017590 -0.027382 -0.007609 0.033423 -0.007015 -0.004729 0.002203 0.000194 -0.011354 -0.006969 -0.003640 0.010609 1.805711 1.768086 -0.375665 -0.221903 2.126311 0.094362 1.522737 0.000224 23 H 7.957111 0.967273 24.863486 0.128617 0.968305 0.68422296E+01 0.65257727E+02 1.672508 1.571498 -1.133858 2.348943 0.996252 3.560959 10.157992 0.474472 1.353509 -0.691987 -0.029436 0.015734 -0.008201 0.034370 -0.006561 -0.003258 -0.010058 0.003500 0.009861 -0.014294 0.003573 0.010721 1.726831 2.074425 -0.410962 0.048636 1.627130 -0.035411 1.478937 0.000372 24 H 1.261250 1.060131 23.367885 0.096866 1.135356 0.83990056E+01 0.83061395E+02 1.768794 1.673190 -0.971322 2.415866 0.998180 3.463550 9.579258 0.495497 1.249954 -0.716573 -0.007690 0.025693 -0.041099 0.049076 -0.010931 0.001944 -0.014441 0.004720 0.013055 -0.018652 -0.000196 0.018848 1.801431 1.549656 -0.010028 -0.022652 1.689319 -0.394666 2.165316 0.000278 25 H 0.338669 9.860659 25.611286 0.087179 1.093899 0.79378769E+01 0.78099438E+02 1.778918 1.665398 -0.969043 2.411901 0.997623 3.632900 10.320464 0.475116 1.310276 -0.701843 0.040106 -0.020028 0.010104 0.045953 -0.008800 0.001518 -0.011593 0.017979 -0.007077 -0.018321 0.002276 0.016045 1.845045 2.388300 -0.458416 0.048917 1.615701 -0.034195 1.531134 0.000127 26 H -1.321763 9.647306 27.163060 0.126628 1.031518 0.75514937E+01 0.72840551E+02 1.668557 1.595870 -0.903792 2.457320 0.998982 3.334327 9.156882 0.502079 1.264718 -0.713293 0.005970 -0.017467 0.030325 0.035501 -0.007066 -0.001773 -0.010473 0.013480 0.023041 -0.017828 0.005167 0.012661 1.688662 1.527723 -0.050304 0.078971 1.629559 -0.356878 1.908705 0.000350 27 H 6.011608 0.783768 16.226918 0.114940 1.005052 0.74879700E+01 0.73209679E+02 1.724751 1.651346 -1.284622 2.267337 0.994916 3.766963 10.960075 0.458731 1.365663 -0.688889 -0.027066 -0.021057 -0.002712 0.034400 0.008123 -0.001752 -0.002584 0.004177 -0.013412 -0.006697 -0.004490 0.011187 1.743736 2.039703 0.400065 0.036736 1.571293 -0.058120 1.620211 0.000108 28 H 2.659610 10.593575 18.045512 0.121905 0.949489 0.71490897E+01 0.69286347E+02 1.680602 1.631763 -1.249206 2.293520 0.994055 3.714161 10.858430 0.452496 1.396673 -0.683110 -0.001663 -0.017887 -0.027395 0.032760 0.008231 -0.003867 0.008263 -0.006564 0.029467 -0.016232 0.002074 0.014157 1.674379 1.410830 0.060287 0.000707 1.703578 0.261209 1.908731 0.000244 29 H 1.599177 10.037531 19.965920 0.088155 1.031934 0.75940179E+01 0.74502666E+02 1.756940 1.663973 -1.180477 2.312208 0.994826 3.808879 11.098536 0.456619 1.367263 -0.688736 -0.026535 -0.036767 -0.000835 0.045350 0.016343 0.000360 0.001874 -0.015204 0.000292 -0.018101 -0.000050 0.018151 1.785158 1.859850 0.466346 -0.084387 2.010084 -0.027794 1.485540 0.000253 30 H 6.265390 2.019666 21.809090 0.085204 1.183473 0.83739471E+01 0.82528053E+02 1.791034 1.645459 -0.999389 2.389697 0.997539 3.539408 9.686149 0.512578 1.212482 -0.724003 0.006963 0.028622 0.035979 0.046499 0.013735 0.001669 0.008617 -0.010666 0.002662 -0.016004 -0.002130 0.018133 1.870458 1.423997 0.026847 -0.068913 1.710113 0.521187 2.477262 0.000083 31 H 7.382580 2.654197 19.941344 0.129992 1.007132 0.72481123E+01 0.68852294E+02 1.611859 1.539211 -0.859315 2.481060 0.999386 3.215480 8.619704 0.526029 1.225753 -0.722537 0.020831 0.028342 0.001223 0.035195 0.012203 -0.001865 0.007231 -0.006186 0.014822 -0.016732 0.003614 0.013118 1.620094 1.609041 0.406843 -0.093865 1.806736 -0.014196 1.444504 0.000360 32 H 0.524895 2.612190 18.277225 0.117604 1.050089 0.80272787E+01 0.79393620E+02 1.748743 1.691434 -1.068669 2.374916 0.996968 3.603638 10.346151 0.463357 1.336512 -0.696674 0.014302 0.009466 0.029942 0.034506 0.007152 0.005772 0.000145 0.009893 0.033799 -0.014596 0.000638 0.013959 1.744554 1.761157 0.213216 0.137365 1.499095 0.133926 1.973412 0.000071 33 H 0.448781 2.812278 14.288956 0.111597 1.055302 0.79628705E+01 0.79001007E+02 1.773908 1.697158 -1.362713 2.228149 0.993912 3.837773 11.221285 0.455132 1.356457 -0.690560 0.012521 0.012487 -0.029705 0.034570 0.006109 -0.006015 -0.001781 -0.000934 0.005433 -0.008317 -0.001082 0.009399 1.790897 1.724353 0.242930 -0.262470 1.508454 -0.191788 2.139883 -0.000062 34 H 2.653478 2.950459 18.084131 0.120097 0.985801 0.73441760E+01 0.70344050E+02 1.616001 1.572595 -0.852394 2.475760 0.999302 3.329315 9.108702 0.506407 1.262764 -0.713624 -0.007979 -0.017078 0.029201 0.034756 0.006044 0.004204 -0.011504 0.005874 0.027646 -0.016898 0.001763 0.015136 1.599094 1.501012 0.156556 -0.092430 1.595374 -0.273894 1.700897 0.000074 35 H 4.666981 4.017223 18.003382 0.081895 1.169379 0.85830649E+01 0.85430544E+02 1.811979 1.697760 -0.786694 2.494294 0.999373 3.524358 9.811746 0.488646 1.259335 -0.714501 0.028481 -0.000290 0.032514 0.043225 0.009782 0.006763 -0.007056 0.015460 0.013646 -0.018539 0.006316 0.012223 1.830419 1.995626 -0.065522 0.577770 1.503820 -0.045840 1.991810 0.000069 36 H 3.872163 5.473108 14.531201 0.079732 1.207197 0.87574458E+01 0.86776079E+02 1.786022 1.666155 -0.795622 2.486978 0.999336 3.408492 9.178199 0.519995 1.188734 -0.731811 0.014010 0.024796 -0.033183 0.043729 0.008849 0.000513 -0.012696 0.011821 0.009375 -0.018561 0.004421 0.014140 1.809591 1.522142 0.224723 -0.212793 1.797420 -0.453672 2.109212 0.000035 37 H 1.800011 4.473776 14.520669 0.123689 1.020086 0.75705564E+01 0.73490510E+02 1.691448 1.625947 -0.960647 2.430700 0.998299 3.431387 9.632126 0.481822 1.309532 -0.703069 -0.023683 0.006737 -0.024960 0.035060 0.003069 0.007501 -0.009674 0.012484 0.004957 -0.015527 0.003351 0.012176 1.690620 1.692778 0.044396 0.374570 1.447669 -0.100601 1.931413 -0.000007 38 H 2.075564 6.453646 11.740115 0.123521 1.072258 0.80177916E+01 0.78664959E+02 1.716455 1.645156 -1.157430 2.333022 0.996755 3.507616 9.779608 0.493161 1.265875 -0.711685 0.027831 0.006062 0.022412 0.036244 -0.000824 0.010349 -0.002031 0.010658 -0.003714 -0.008940 -0.004558 0.013499 1.731963 1.852022 -0.043108 0.353306 1.675095 0.060509 1.668773 0.000210 39 H 0.382070 2.534808 11.167855 0.132907 0.931055 0.67427219E+01 0.64699191E+02 1.686354 1.605064 -1.348525 2.252328 0.993562 3.749401 11.073927 0.445515 1.432784 -0.675614 -0.036573 -0.002805 -0.000592 0.036685 0.000700 0.006374 -0.004963 0.006647 -0.040214 -0.016289 0.004601 0.011688 1.718850 2.189920 0.079337 0.092888 1.508397 -0.052193 1.458234 0.000302 40 H 1.683731 0.777135 11.796288 0.089035 1.061323 0.78056451E+01 0.77141239E+02 1.792434 1.688516 -1.229347 2.288520 0.994337 3.849399 11.274096 0.452476 1.369724 -0.688120 -0.021947 -0.038622 0.004967 0.044699 0.007472 -0.004901 -0.004260 -0.003161 -0.041862 -0.015402 -0.000581 0.015984 1.838918 1.677866 0.279321 -0.002916 2.329538 -0.145394 1.509349 0.000342 41 H 4.866971 2.992467 11.789266 0.095564 1.139193 0.81927062E+01 0.81250222E+02 1.820868 1.684333 -1.159456 2.318046 0.996208 3.720185 10.612357 0.475608 1.298553 -0.703385 0.044015 0.011247 0.006569 0.045901 0.011721 -0.001617 -0.004685 -0.004296 -0.037919 -0.013693 -0.005226 0.018919 1.892345 2.675697 -0.097389 0.218438 1.510190 -0.045014 1.491148 0.000104 42 H 3.663363 4.825311 11.185409 0.125402 1.028349 0.74651005E+01 0.71778064E+02 1.659463 1.581156 -0.993651 2.413022 0.998278 3.354471 9.188200 0.507230 1.255871 -0.714768 0.016799 0.029040 -0.001874 0.033601 0.004146 0.006291 -0.002602 0.001599 -0.049596 -0.018467 0.005576 0.012891 1.679574 1.589906 0.229446 -0.087160 2.060599 -0.189717 1.388218 0.000320 43 H -0.244814 4.062547 9.531822 0.114716 0.971668 0.70649961E+01 0.68236677E+02 1.705839 1.619162 -1.194289 2.315678 0.994792 3.713936 10.822347 0.455722 1.391553 -0.684062 -0.006208 -0.030349 -0.010591 0.032738 -0.000246 0.005190 0.005020 -0.009100 -0.013793 -0.009790 0.000788 0.009003 1.749533 1.483623 0.006677 0.156863 2.179707 0.194529 1.585268 -0.000107 44 H -1.128008 7.939378 9.861837 0.114176 1.033309 0.75083012E+01 0.73369814E+02 1.744929 1.642548 -1.333530 2.244808 0.993534 3.798618 11.005882 0.465163 1.347490 -0.692033 -0.017588 0.027384 -0.007614 0.033424 -0.007013 0.004729 -0.002201 0.000191 -0.011355 -0.006970 -0.003636 0.010606 1.805631 1.768008 -0.375641 0.221887 2.126209 -0.094358 1.522677 0.000190 45 H -1.118249 4.560002 7.309486 0.128634 0.968241 0.68416548E+01 0.65250877E+02 1.672439 1.571437 -1.133803 2.348984 0.996253 3.560784 10.157388 0.474479 1.353518 -0.691986 0.029438 -0.015733 -0.008205 0.034372 -0.006561 0.003259 0.010058 0.003499 0.009859 -0.014293 0.003573 0.010720 1.726757 2.074329 -0.410939 -0.048637 1.627066 0.035410 1.478876 0.000296 46 H 5.577612 4.467144 5.813885 0.096880 1.135209 0.83976801E+01 0.83045605E+02 1.768713 1.673116 -0.971124 2.415991 0.998183 3.463295 9.578622 0.495478 1.250041 -0.716555 0.007694 -0.025698 -0.041107 0.049085 -0.010931 -0.001943 0.014441 0.004722 0.013056 -0.018653 -0.000194 0.018847 1.801347 1.549584 -0.010028 0.022647 1.689246 0.394644 2.165211 0.000102 47 H 3.363315 6.721166 8.057286 0.087207 1.093832 0.79372818E+01 0.78092114E+02 1.778846 1.665336 -0.968999 2.411933 0.997624 3.632754 10.319950 0.475125 1.310277 -0.701843 -0.040109 0.020033 0.010102 0.045957 -0.008799 -0.001518 0.011594 0.017983 -0.007074 -0.018322 0.002277 0.016045 1.844968 2.388185 -0.458385 -0.048912 1.615640 0.034191 1.531078 0.000029 48 H 5.023748 6.934519 9.609060 0.126653 1.031510 0.75513972E+01 0.72839148E+02 1.668518 1.595835 -0.903752 2.457333 0.998983 3.334293 9.156661 0.502098 1.264678 -0.713301 -0.005969 0.017468 0.030321 0.035498 -0.007066 0.001773 0.010472 0.013479 0.023041 -0.017828 0.005167 0.012660 1.688622 1.527688 -0.050301 -0.078967 1.629522 0.356863 1.908656 0.000307 49 H 4.443170 6.311043 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0.41793127E+03 0.96615291E+04 10.052349 6.768064 -0.013723 2.003569 0.999234 26.746903 74.532255 0.644629 0.411013 -1.075152 0.006278 0.040720 0.017188 0.044642 -0.001245 0.000440 -0.013937 0.009059 0.030664 -0.016873 -0.000582 0.017455 13.087430 9.570515 -0.391285 3.486849 20.553609 4.176721 9.138166 0.001971 214 C 3.939924 4.724715 23.908899 -0.168796 36.695018 0.45628422E+03 0.10888355E+05 9.691943 7.187305 0.020363 1.970558 0.999606 30.267668 88.478043 0.604577 0.424549 -1.056084 0.020491 -0.011232 -0.001928 0.023447 0.014920 -0.006617 -0.012417 0.058150 0.078597 -0.047311 0.013556 0.033755 11.745634 8.859623 -3.231353 2.127240 19.301197 0.920697 7.076083 -0.005654 215 C 4.233045 5.984933 24.406731 0.084866 37.955876 0.40118559E+03 0.92043437E+04 9.912367 6.719223 -0.012899 2.013081 0.999256 26.122699 73.145353 0.632608 0.422011 -1.065261 0.011906 -0.001021 0.000237 0.011952 -0.002513 -0.003735 -0.008846 0.003469 -0.041270 -0.017979 0.007975 0.010004 13.075801 12.067630 -5.402228 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-1.122944 5.243173 26.485475 0.120391 34.774589 0.40182850E+03 0.92336639E+04 9.411184 6.777890 -0.092842 1.988489 0.999252 25.995918 73.128903 0.621718 0.428726 -1.059815 0.001017 -0.004001 0.007709 0.008745 0.000193 0.007463 -0.009827 -0.026232 -0.010347 -0.016856 -0.002535 0.019390 11.709172 16.005213 -0.920484 5.791928 6.759209 1.982588 12.363096 -0.011906 225 C -1.236907 6.018097 27.633507 -0.199002 33.741886 0.45681475E+03 0.10878761E+05 9.097231 7.153627 0.231076 2.051369 0.999040 29.709722 86.099417 0.612242 0.420091 -1.061349 0.002389 -0.017531 0.004504 0.018258 -0.009233 -0.016682 -0.007095 0.004141 -0.020169 -0.023448 0.005424 0.018024 10.427212 12.620684 -1.120471 3.982373 6.922235 1.920728 11.738718 0.002548 226 C -0.197149 6.081108 28.523846 0.102594 25.642202 0.32706761E+03 0.71916311E+04 7.668782 6.107657 0.148983 2.064868 0.999732 25.915993 73.056134 0.651288 0.427704 -1.052645 0.029030 -0.039540 -0.013337 0.050834 0.015303 -0.033636 -0.005180 -0.045785 0.002524 -0.048303 0.011225 0.037078 8.664597 11.221860 -1.162850 3.022763 5.687585 1.269521 9.084346 -0.007231 227 C 1.094518 4.755667 27.212913 0.097430 26.111790 0.33664222E+03 0.74676481E+04 7.798191 6.227212 0.102310 2.047302 0.999678 26.295435 74.841831 0.639206 0.431966 -1.048365 -0.025542 0.026183 0.032661 0.049037 0.001780 -0.032604 -0.016348 -0.021085 -0.074236 -0.048915 0.014001 0.034914 8.777973 10.933083 -1.296117 2.565569 5.726965 1.674455 9.673873 -0.007258 228 C 0.101212 4.620802 26.269912 -0.207216 33.560373 0.45495067E+03 0.10803484E+05 8.977606 7.078903 0.296387 2.065613 0.999836 29.815204 85.766957 0.624464 0.413046 -1.067800 -0.000773 0.001358 0.008117 0.008266 0.002847 -0.010000 0.015916 -0.018668 0.057897 -0.023748 -0.005588 0.029336 10.268877 14.245695 -1.504578 3.334613 6.460222 1.488873 10.100716 0.002596 229 N 1.480782 5.086198 3.536780 -0.228769 35.876391 0.52421942E+03 0.12685786E+05 9.102642 7.431869 0.049172 2.037591 0.999118 27.910182 76.786686 0.640601 0.395107 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1.288731 6.733629 -1.516634 8.851437 0.000093 235 N 3.407807 1.693557 11.858078 -0.234449 35.727740 0.53258543E+03 0.12964679E+05 9.093452 7.503912 -0.045916 2.005119 0.999027 28.213790 78.350662 0.634624 0.396476 -1.094634 -0.077179 0.118104 -0.039567 0.146529 0.060445 -0.004527 0.029468 0.043267 0.027390 -0.077152 0.013905 0.063247 10.177796 12.492241 -1.187231 0.749737 12.192071 -1.694751 5.849076 0.034201 236 N 4.298290 5.606868 6.767769 -0.222395 36.111783 0.54270020E+03 0.13271169E+05 9.206886 7.599475 -0.132374 1.972748 0.999168 28.331099 78.816576 0.627651 0.399060 -1.093023 0.115443 0.004330 0.094426 0.149205 -0.004906 -0.069214 0.013507 -0.060128 -0.020033 -0.086859 0.026815 0.060044 10.419692 12.449281 -1.646044 2.636660 7.267918 1.915319 11.541878 0.029580 237 N 3.789641 5.968352 31.571220 -0.228739 35.874834 0.52419094E+03 0.12684890E+05 9.102278 7.431580 0.049691 2.037758 0.999120 27.909444 76.783364 0.640626 0.395097 -1.097735 0.062539 0.050167 0.134693 0.156748 -0.006682 -0.050089 -0.040834 -0.015191 -0.148789 -0.089155 0.031847 0.057308 10.178609 8.096296 2.493571 2.729491 9.254099 -1.106320 13.185432 0.028065 238 N 2.922629 10.357008 1.289166 -0.279068 29.933375 0.49973196E+03 0.11930516E+05 7.855957 7.150896 0.373149 2.105358 0.999751 28.848686 78.426055 0.668604 0.383721 -1.107533 -0.250446 -0.129372 -0.005437 0.281939 -0.147661 -0.030571 0.018538 -0.219542 0.482852 -0.265320 0.090650 0.174669 7.769410 7.723061 0.979747 -1.288750 6.733672 1.516646 8.851498 -0.000114 239 N 1.839368 7.220832 5.695922 -0.234383 35.725531 0.53254300E+03 0.12963389E+05 9.093092 7.503614 -0.045776 2.005178 0.999027 28.212657 78.346756 0.634636 0.396477 -1.094633 -0.077162 0.118083 0.039524 0.146491 0.060461 0.004526 -0.029451 0.043269 0.027295 -0.077146 0.013876 0.063270 10.177397 12.491721 -1.187139 -0.749688 12.191629 1.694667 5.848841 0.034093 240 N 5.866728 0.079593 10.786231 -0.222434 36.114050 0.54274060E+03 0.13272385E+05 9.207158 7.599677 -0.132026 1.972828 0.999169 28.332331 78.820305 0.627654 0.399052 -1.093031 0.115438 0.004333 -0.094451 0.149217 -0.004900 0.069211 -0.013488 -0.060103 -0.020135 -0.086853 0.026832 0.060022 10.420029 12.449742 -1.646105 -2.636835 7.268079 -1.915321 11.542266 0.029628 241 N -0.087657 10.613473 14.017220 -0.228802 35.878635 0.52425875E+03 0.12686971E+05 9.102961 7.432107 0.049408 2.037636 0.999120 27.911382 76.790607 0.640596 0.395102 -1.097729 -0.062521 -0.050169 0.134708 0.156754 -0.006683 0.050066 0.040822 -0.015154 -0.148808 -0.089134 0.031851 0.057284 10.179406 8.096969 2.493793 -2.729835 9.254733 1.106285 13.186518 0.028119 242 N 0.779355 6.224817 18.843166 -0.279128 29.933362 0.49973190E+03 0.11930517E+05 7.855982 7.150921 0.373149 2.105358 0.999751 28.848616 78.425919 0.668599 0.383723 -1.107531 0.250430 0.129371 -0.005425 0.281925 -0.147664 0.030557 -0.018539 -0.219541 0.482841 -0.265318 0.090657 0.174661 7.769431 7.723065 0.979757 1.288727 6.733709 -1.516664 8.851520 0.000165 243 N 1.862616 9.360993 23.249922 -0.234416 35.726031 0.53255542E+03 0.12963775E+05 9.093256 7.503778 -0.046126 2.005080 0.999025 28.212742 78.347402 0.634619 0.396485 -1.094627 0.077184 -0.118092 0.039522 0.146510 0.060462 -0.004459 0.029435 0.043240 0.027492 -0.077137 0.013874 0.063262 10.177569 12.491928 -1.187197 0.749688 12.191819 -1.694700 5.848959 0.034260 244 N 0.972133 5.447682 28.340231 -0.222382 36.110905 0.54268428E+03 0.13270614E+05 9.206518 7.599185 -0.131683 1.972959 0.999170 28.330711 78.813673 0.627689 0.399041 -1.093042 -0.115465 -0.004334 -0.094436 0.149228 -0.004897 -0.069245 0.013493 -0.060167 -0.020083 -0.086903 0.026854 0.060049 10.419243 12.448698 -1.645980 2.636437 7.267676 1.915301 11.541356 0.029622 245 O 1.053965 4.984497 31.306155 -0.575905 39.911535 0.59539879E+03 0.14709277E+05 9.338974 7.602230 0.110787 2.070603 0.997040 28.516266 76.432978 0.681110 0.364003 -1.133028 -0.014507 -0.028251 -0.026507 0.041366 0.023581 0.003138 -0.043341 -0.002573 -0.159838 -0.073638 0.014278 0.059360 10.553066 12.671595 5.225955 -2.828640 9.458911 -2.255495 9.528692 0.047753 246 O -0.004052 3.255565 30.353324 -0.564712 30.447195 0.49144208E+03 0.11522319E+05 7.604414 6.801417 0.876707 2.330085 0.998090 27.313053 70.315851 0.740084 0.352986 -1.146725 0.012357 0.025885 0.010826 0.030658 -0.063551 0.053956 0.044116 0.017487 -0.013337 -0.107906 0.037995 0.069911 8.018424 6.944853 0.845654 0.460279 6.407708 2.451187 10.702713 0.007475 247 O 1.994503 7.696288 29.863567 -0.538364 30.807040 0.49983604E+03 0.11804043E+05 7.751635 6.890839 0.284033 2.133244 0.998039 27.557137 71.898701 0.728040 0.356244 -1.140683 0.016677 -0.017871 -0.010127 0.026459 0.040080 -0.015766 -0.024943 0.056337 0.085546 -0.065763 0.007645 0.058117 8.355522 7.829099 1.334737 -1.983252 9.100915 -1.893572 8.136552 0.038687 248 O 3.600453 6.845420 28.639351 -0.556652 37.265296 0.59788945E+03 0.14763012E+05 8.913513 7.621081 0.292161 2.135862 0.996970 28.136324 75.008642 0.680939 0.364287 -1.134589 -0.024246 0.011022 0.013514 0.029866 -0.032033 0.029656 0.017921 -0.040218 -0.045785 -0.058154 0.012661 0.045492 10.102276 7.934337 -2.234045 -1.088528 14.651459 -0.729078 7.721033 0.037963 249 O 5.784896 0.542778 13.752155 -0.576021 39.919039 0.59553166E+03 0.14713353E+05 9.339920 7.602924 0.111361 2.070701 0.997048 28.519952 76.444451 0.681101 0.363989 -1.133041 0.014501 0.028261 -0.026437 0.041326 0.023568 -0.003177 0.043329 -0.002536 -0.159843 -0.073641 0.014315 0.059326 10.554198 12.673016 5.226548 2.829116 9.459765 2.255814 9.529811 0.047795 250 O 6.842913 2.271710 12.799324 -0.564698 30.447261 0.49144394E+03 0.11522374E+05 7.604420 6.801422 0.876674 2.330076 0.998090 27.313111 70.316038 0.740085 0.352985 -1.146726 -0.012343 -0.025864 0.010842 0.030640 -0.063555 -0.053963 -0.044116 0.017449 -0.013323 -0.107913 0.038005 0.069908 8.018427 6.944865 0.845661 -0.460288 6.407708 -2.451183 10.702708 0.007482 251 O 1.707482 8.885537 12.309567 -0.538289 30.805131 0.49979787E+03 0.11802883E+05 7.751212 6.890492 0.284295 2.133330 0.998041 27.556722 71.896167 0.728073 0.356236 -1.140693 -0.016669 0.017826 -0.010122 0.026421 0.040055 0.015759 0.024923 0.056348 0.085613 -0.065753 0.007660 0.058092 8.355032 7.828706 1.334635 1.983139 9.100273 1.893392 8.136116 0.038751 252 O 0.101531 9.736405 11.085351 -0.556613 37.264659 0.59787830E+03 0.14762639E+05 8.913345 7.620962 0.292463 2.135950 0.996973 28.136322 75.007916 0.680952 0.364282 -1.134595 0.024236 -0.011024 0.013453 0.029831 -0.032025 -0.029664 -0.017952 -0.040166 -0.045760 -0.058162 0.012694 0.045468 10.102052 7.934203 -2.233978 1.088508 14.651044 0.729057 7.720910 0.037896 253 O 4.216458 6.070053 3.801845 -0.576004 39.916530 0.59548646E+03 0.14711967E+05 9.339608 7.602686 0.111209 2.070680 0.997046 28.518667 76.440484 0.681105 0.363993 -1.133037 0.014505 0.028266 0.026460 0.041346 0.023566 0.003187 -0.043352 -0.002566 -0.159755 -0.073637 0.014310 0.059326 10.553837 12.672568 5.226383 -2.828972 9.459522 -2.255710 9.529422 0.047656 254 O 5.274475 7.798985 4.754676 -0.564732 30.448522 0.49146972E+03 0.11523135E+05 7.604641 6.801611 0.876642 2.330055 0.998090 27.313659 70.318043 0.740072 0.352987 -1.146724 -0.012359 -0.025871 -0.010859 0.030659 -0.063553 0.053958 0.044109 0.017459 -0.013353 -0.107903 0.037991 0.069912 8.018668 6.945101 0.845696 0.460283 6.407875 2.451252 10.703029 0.007346 255 O 3.275920 3.358262 5.244433 -0.538375 30.807486 0.49984538E+03 0.11804308E+05 7.751662 6.890865 0.284349 2.133328 0.998042 27.557613 71.899851 0.728045 0.356240 -1.140687 -0.016675 0.017888 0.010109 0.026462 0.040086 -0.015750 -0.024939 0.056389 0.085614 -0.065795 0.007681 0.058114 8.355547 7.829113 1.334723 -1.983251 9.100966 -1.893558 8.136562 0.038517 256 O 1.669970 4.209130 6.468649 -0.556674 37.266135 0.59790617E+03 0.14763506E+05 8.913566 7.621125 0.292480 2.135943 0.996973 28.136979 75.010227 0.680947 0.364281 -1.134595 0.024240 -0.011034 -0.013500 0.029860 -0.032037 0.029667 0.017933 -0.040182 -0.045755 -0.058164 0.012683 0.045481 10.102338 7.934391 -2.234058 -1.088543 14.651541 -0.729081 7.721081 0.037836 257 O -0.514473 10.511772 21.355845 -0.575976 39.915524 0.59547066E+03 0.14711512E+05 9.339616 7.602718 0.110748 2.070566 0.997040 28.517835 76.438631 0.681084 0.364006 -1.133024 -0.014539 -0.028246 0.026469 0.041350 0.023565 -0.003142 0.043331 -0.002541 -0.159837 -0.073632 0.014296 0.059336 10.553825 12.672543 5.226349 2.828919 9.459482 2.255697 9.529450 0.048024 258 O -1.572490 8.782840 22.308676 -0.564721 30.447044 0.49144098E+03 0.11522293E+05 7.604415 6.801433 0.876625 2.330064 0.998090 27.312929 70.315643 0.740079 0.352989 -1.146723 0.012337 0.025871 -0.010821 0.030637 -0.063554 -0.053958 -0.044110 0.017450 -0.013309 -0.107905 0.038000 0.069905 8.018408 6.944843 0.845665 -0.460286 6.407719 -2.451167 10.702664 0.007661 259 O 3.562941 2.169013 22.798433 -0.538358 30.807229 0.49984138E+03 0.11804191E+05 7.751633 6.890851 0.284023 2.133234 0.998039 27.557469 71.899430 0.728043 0.356242 -1.140686 0.016656 -0.017838 0.010133 0.026425 0.040073 0.015768 0.024919 0.056325 0.085592 -0.065754 0.007650 0.058104 8.355504 7.829119 1.334723 1.983229 9.100864 1.893516 8.136528 0.038970 260 O 5.168892 1.318145 24.022649 -0.556656 37.266132 0.59790811E+03 0.14763607E+05 8.913730 7.621279 0.291976 2.135807 0.996968 28.136482 75.009732 0.680919 0.364294 -1.134582 -0.024230 0.011039 -0.013457 0.029834 -0.032031 -0.029655 -0.017924 -0.040182 -0.045732 -0.058146 0.012673 0.045472 10.102508 7.934580 -2.234070 1.088579 14.651690 0.729100 7.721255 0.038070 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 12.019195 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= 11413 The rms potential error without charges in kcal/mol is= 6.93674 The rms potential error with partial charges in kcal/mol is= 1.86481 The RRMSE value at monopole order= 0.26883 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.86681 The RRMSE value at monopole order with cloud penetration is= 0.26912 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.65914 The RRMSE value at dipole order= 0.09502 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.66182 The RRMSE value at dipole order with cloud penetration= 0.09541 ****************************************************** 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.