224 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.868000 0.000000 0.000000 }, { 7.788358 13.825155 0.000000 }, { 1.754238 1.025205 21.182776 }] Cu 12.194416 7.188745 6.631692 0.871113 Cu 18.546736 6.385497 0.124343 0.861950 Cu 12.284927 7.241641 3.959696 0.871133 Cu 9.866909 1.312868 10.467045 0.861850 Cu 13.216180 7.661615 14.551084 0.847723 Cu 6.863860 8.464863 21.058433 0.861969 Cu 13.125669 7.608719 17.223080 0.847702 Cu 15.543687 13.537492 10.715731 0.862033 H 12.977111 11.410284 3.378653 0.121658 H 13.555810 13.631008 3.272739 0.134924 H 14.596583 13.538175 7.153423 0.136413 H 13.961833 11.316223 7.291111 0.122509 H 3.558826 3.383691 3.099040 0.117164 H 4.363179 1.618851 4.397544 0.140810 H 8.083673 3.192244 4.170889 0.136075 H 7.241981 4.927843 2.810954 0.121372 H 16.781433 9.325116 2.857556 0.126361 H 16.077246 11.193007 4.031082 0.133842 H 19.718416 12.862854 3.512104 0.132197 H 20.398749 10.966184 2.315277 0.122975 H 11.353479 3.077836 2.863911 0.121220 H 10.499512 0.959608 2.688094 0.135892 H 9.803029 0.890128 6.651392 0.139196 H 10.619820 3.081219 6.818736 0.125663 H 8.222705 8.631733 7.212735 0.121657 H 6.003840 9.217515 7.318649 0.134922 H 5.573887 8.265167 3.437965 0.136414 H 7.821333 7.727617 3.300277 0.122503 H 19.838653 12.897883 7.492348 0.117153 H 20.981494 11.330861 6.193844 0.140810 H 17.784561 8.861598 6.420499 0.136075 H 16.685523 10.446801 7.780434 0.121374 H 8.172186 4.293734 7.733832 0.126362 H 6.890396 5.824065 6.560306 0.133845 H 3.648361 3.471256 7.079284 0.132194 H 4.966931 1.947582 8.276111 0.122991 H 16.279348 5.956592 7.727477 0.121197 H 18.544021 5.660948 7.903294 0.135890 H 18.946405 6.233663 3.939996 0.139197 H 16.636496 6.597461 3.772652 0.125667 H 12.433485 3.440076 17.804123 0.122058 H 11.854786 1.219352 17.910037 0.135298 H 10.814013 1.312185 14.029353 0.136736 H 11.448763 3.534137 13.891665 0.122863 H 21.851770 11.466669 18.083736 0.117205 H 21.047417 13.231509 16.785232 0.140775 H 17.326923 11.658116 17.011887 0.135913 H 18.168615 9.922517 18.371822 0.121377 H 8.629163 5.525244 18.325220 0.126413 H 9.333350 3.657353 17.151694 0.133715 H 5.692180 1.987506 17.670672 0.132147 H 5.011847 3.884176 18.867499 0.123047 H 14.057117 11.772524 18.318865 0.121690 H 14.911084 13.890752 18.494682 0.136351 H 15.607567 13.960232 14.531384 0.139516 H 14.790776 11.769141 14.364040 0.126076 H 17.187891 6.218627 13.970041 0.122048 H 19.406756 5.632845 13.864127 0.135297 H 19.836709 6.585193 17.744811 0.136736 H 17.589263 7.122743 17.882499 0.122871 H 5.571943 1.952477 13.690428 0.117221 H 4.429102 3.519499 14.988932 0.140777 H 7.626035 5.988762 14.762277 0.135915 H 8.725073 4.403559 13.402342 0.121378 H 17.238410 10.556626 13.448944 0.126418 H 18.520200 9.026295 14.622470 0.133717 H 21.762235 11.379104 14.103492 0.132155 H 20.443665 12.902778 12.906665 0.123041 H 9.131248 8.893768 13.455299 0.121703 H 6.866575 9.189412 13.279482 0.136352 H 6.464191 8.616697 17.242780 0.139517 H 8.774100 8.252899 17.410124 0.126074 C 12.903397 9.688698 5.399490 0.592103 C 13.330815 11.106951 5.338060 -0.055351 C 13.274100 11.836088 4.149706 -0.072473 C 13.639999 13.160892 4.071330 -0.239624 C 14.145006 13.793582 5.232146 0.297939 C 14.258359 13.110528 6.401435 -0.216089 C 13.871063 11.775074 6.488284 -0.078008 C 4.811246 5.356422 1.811127 0.588711 C 5.341040 4.328801 2.745288 -0.041953 C 4.469860 3.331882 3.285449 -0.069213 C 4.938632 2.279728 4.084039 -0.224105 C 6.284061 2.257368 4.393308 0.281440 C 7.182001 3.225412 3.942115 -0.202529 C 6.662477 4.266454 3.113868 -0.072594 C 19.102278 8.772966 1.618364 0.582822 C 18.680016 9.976567 2.463557 -0.037929 C 17.365445 10.039217 2.986771 -0.076298 C 16.940034 11.155661 3.687921 -0.206416 C 17.821991 12.223792 3.876448 0.279123 C 19.127238 12.159402 3.374416 -0.237579 C 19.534111 11.011723 2.656320 -0.078359 C 11.545658 4.761081 4.935587 0.602936 C 11.040755 3.332784 4.846619 -0.047655 C 11.026032 2.652778 3.622255 -0.081953 C 10.545849 1.379885 3.516341 -0.224277 C 10.120021 0.715571 4.672920 0.280268 C 10.116342 1.334746 5.897285 -0.206229 C 10.598122 2.656795 5.990489 -0.077075 C 9.758835 7.850965 5.191898 0.592103 C 8.313382 8.174682 5.253328 -0.055350 C 7.705951 8.581973 6.441682 -0.072473 C 6.372111 8.913422 6.520058 -0.239626 C 5.573005 8.783967 5.359242 0.297938 C 6.112486 8.349949 4.189953 -0.216087 C 7.466108 8.031915 4.103104 -0.078009 C 17.505177 12.774958 8.780261 0.588713 C 18.140467 11.808992 7.846100 -0.041952 C 19.436637 12.078707 7.305939 -0.069212 C 20.123254 11.153864 6.507349 -0.224103 C 19.482369 9.970671 6.198080 0.281441 C 18.198223 9.663469 6.649273 -0.202528 C 17.546198 10.627075 7.477520 -0.072590 C 7.514131 2.000667 8.973024 0.582826 C 6.672736 2.959320 8.127831 -0.037925 C 7.263371 4.135403 7.604617 -0.076299 C 6.499460 5.054022 6.903467 -0.206412 C 5.135956 4.809870 6.714940 0.279124 C 4.551413 3.641057 7.216972 -0.237574 C 5.351638 2.723258 7.935068 -0.078360 C 14.718479 6.615328 5.655801 0.602936 C 16.210714 6.354191 5.744769 -0.047656 C 16.810402 6.033256 6.969133 -0.081949 C 18.155107 5.826857 7.075047 -0.224278 C 18.942904 5.871805 5.918468 0.280266 C 18.405246 6.178915 4.694103 -0.206226 C 17.016930 6.408049 4.600899 -0.077070 C 12.507199 5.161662 15.783286 0.588857 C 12.079781 3.743409 15.844716 -0.052060 C 12.136496 3.014272 17.033070 -0.073008 C 11.770597 1.689468 17.111446 -0.239012 C 11.265590 1.056778 15.950630 0.298205 C 11.152237 1.739832 14.781341 -0.215561 C 11.539533 3.075286 14.694492 -0.078287 C 20.599350 9.493938 19.371649 0.588656 C 20.069556 10.521559 18.437488 -0.041664 C 20.940736 11.518478 17.897327 -0.069104 C 20.471964 12.570632 17.098737 -0.224166 C 19.126535 12.592992 16.789468 0.281268 C 18.228595 11.624948 17.240661 -0.202649 C 18.748119 10.583906 18.068908 -0.072576 C 6.308318 6.077394 19.564412 0.582806 C 6.730580 4.873793 18.719219 -0.037653 C 8.045151 4.811143 18.196005 -0.076182 C 8.470562 3.694699 17.494855 -0.206476 C 7.588605 2.626568 17.306328 0.278925 C 6.283358 2.690958 17.808360 -0.237585 C 5.876485 3.838637 18.526456 -0.078201 C 13.864938 10.089279 16.247189 0.599685 C 14.369841 11.517576 16.336157 -0.043846 C 14.384564 12.197582 17.560521 -0.082409 C 14.864747 13.470475 17.666435 -0.223557 C 15.290575 14.134789 16.509856 0.280575 C 15.294254 13.515614 15.285491 -0.205641 C 14.812474 12.193565 15.192287 -0.077511 C 15.651761 6.999395 15.990878 0.588857 C 17.097214 6.675678 15.929448 -0.052061 C 17.704645 6.268387 14.741094 -0.073007 C 19.038485 5.936938 14.662718 -0.239014 C 19.837591 6.066393 15.823534 0.298203 C 19.298110 6.500411 16.992823 -0.215558 C 17.944488 6.818445 17.079672 -0.078282 C 7.905419 2.075402 12.402515 0.588660 C 7.270129 3.041368 13.336676 -0.041661 C 5.973959 2.771653 13.876837 -0.069104 C 5.287342 3.696496 14.675427 -0.224164 C 5.928227 4.879689 14.984696 0.281269 C 7.212373 5.186891 14.533503 -0.202646 C 7.864398 4.223285 13.705256 -0.072577 C 17.896465 12.849693 12.209752 0.582811 C 18.737860 11.891040 13.054945 -0.037649 C 18.147225 10.714957 13.578159 -0.076177 C 18.911136 9.796338 14.279309 -0.206474 C 20.274640 10.040490 14.467836 0.278928 C 20.859183 11.209303 13.965804 -0.237585 C 20.058958 12.127102 13.247708 -0.078199 C 10.692117 8.235032 15.526975 0.599685 C 9.199882 8.496169 15.438007 -0.043844 C 8.600194 8.817104 14.213643 -0.082410 C 7.255489 9.023503 14.107729 -0.223557 C 6.467692 8.978555 15.264308 0.280575 C 7.005350 8.671445 16.488673 -0.205639 C 8.393666 8.442311 16.581877 -0.077509 O 12.857111 9.079271 6.490403 -0.524058 O 12.623018 9.155754 4.242910 -0.556087 O 3.559146 5.314623 1.518805 -0.546582 O 5.639399 6.203929 1.326042 -0.529782 O 6.828655 1.238397 5.249092 -0.230363 O 18.214814 7.859266 1.421364 -0.532606 O 20.284415 8.755329 1.196827 -0.528350 O 11.539074 5.304371 6.134532 -0.580829 O 11.942245 5.332263 3.939996 -0.509263 O 17.342381 13.280741 4.662329 -0.226555 O 10.312522 7.592173 4.100985 -0.524057 O 10.360784 7.833668 6.348478 -0.556087 O 18.156152 13.845348 9.072583 -0.546560 O 16.360302 12.469397 9.265346 -0.529803 O 20.102859 8.996055 5.342296 -0.230363 O 8.745787 2.325415 9.170024 -0.532581 O 6.949278 0.962062 9.394561 -0.528370 O 14.248364 6.887723 4.456856 -0.580834 O 14.026177 6.550147 6.651392 -0.509258 O 4.450481 5.746509 5.929059 -0.226553 O 12.553485 5.771089 14.692373 -0.517528 O 12.787578 5.694606 16.939866 -0.549215 O 21.851450 9.535737 19.663971 -0.546833 O 19.771197 8.646431 19.856734 -0.530050 O 18.581941 13.611963 15.933684 -0.230337 O 7.195782 6.991094 19.761412 -0.532886 O 5.126181 6.095031 19.985949 -0.528587 O 13.871522 9.545989 15.048244 -0.575554 O 13.468351 9.518097 17.242780 -0.501709 O 8.068215 1.569619 16.520447 -0.226536 O 15.098074 7.258187 17.081791 -0.517522 O 15.049812 7.016692 14.834298 -0.549220 O 7.254444 1.005012 12.110193 -0.546854 O 9.050294 2.380963 11.917430 -0.530026 O 5.307737 5.854305 15.840480 -0.230336 O 16.664809 12.524945 12.012752 -0.532909 O 18.461318 13.888298 11.788215 -0.528563 O 11.162232 7.962637 16.725920 -0.575541 O 11.384419 8.300213 14.531384 -0.501718 O 20.960115 9.103851 15.253717 -0.226535 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 12.194416 7.188745 6.631692 0.871113 51.111088 0.77034864E+03 0.19601161E+05 12.103054 9.657996 1.003452 2.252044 0.996252 39.941146 96.939004 0.530144 0.454065 -1.110187 -0.014230 -0.011595 0.134417 0.135664 0.004175 0.003648 0.004254 -0.015877 -0.357545 -0.119352 0.050659 0.068694 15.806671 23.034413 2.414038 0.645298 16.726224 0.172955 7.659376 -0.650839 2 Cu 18.546736 6.385497 0.124343 0.861950 51.082265 0.75941782E+03 0.19234307E+05 12.041424 9.529885 1.180699 2.305097 0.997363 39.871315 96.222998 0.539243 0.448462 -1.114785 -0.135831 -0.065569 0.017076 0.151793 -0.062316 0.016119 0.000647 -0.111507 0.150552 -0.110110 0.048156 0.061954 15.892332 9.175019 -4.057324 1.292744 16.027505 0.410462 22.474473 0.658360 3 Cu 12.284927 7.241641 3.959696 0.871133 51.107943 0.77029849E+03 0.19599533E+05 12.102470 9.657608 1.003518 2.252069 0.996252 39.940521 96.936085 0.530161 0.454058 -1.110193 0.017086 0.006707 -0.134416 0.135664 -0.004626 0.005495 0.001088 0.015368 -0.357502 -0.119338 0.050652 0.068686 15.805791 20.309425 3.948177 0.467368 19.448899 0.477272 7.659049 0.650759 4 Cu 9.866909 1.312868 10.467045 0.861850 51.088099 0.75952003E+03 0.19237601E+05 12.042480 9.530661 1.180466 2.305018 0.997362 39.872835 96.229381 0.539208 0.448475 -1.114774 0.123819 0.086178 -0.017079 0.151821 -0.079861 0.008454 0.013711 -0.048732 0.150329 -0.109949 0.048077 0.061873 15.893830 10.907550 -5.033305 0.992227 14.297214 0.924964 22.476727 0.657753 5 Cu 13.216180 7.661615 14.551084 0.847723 52.984088 0.80447537E+03 0.20713982E+05 12.441497 9.914172 0.921992 2.222182 0.996030 40.434826 99.056218 0.519187 0.458175 -1.106542 0.014277 0.011574 -0.130832 0.132116 0.003363 0.002019 0.003681 -0.013478 -0.355963 -0.118750 0.051803 0.066947 16.272972 23.736376 2.515396 0.663175 17.215189 0.177310 7.867351 -0.000343 6 Cu 6.863860 8.464863 21.058433 0.861969 51.081982 0.75941039E+03 0.19234076E+05 12.041398 9.529849 1.180765 2.305121 0.997363 39.871093 96.222432 0.539243 0.448463 -1.114784 0.135824 0.065552 -0.017113 0.151783 -0.062325 0.016190 0.000694 -0.111488 0.150510 -0.110119 0.048170 0.061949 15.892310 9.174990 -4.057535 1.291642 16.027432 0.410756 22.474507 -0.658456 7 Cu 13.125669 7.608719 17.223080 0.847702 52.987319 0.80452895E+03 0.20715760E+05 12.442164 9.914637 0.921894 2.222144 0.996030 40.435195 99.058916 0.519163 0.458187 -1.106531 -0.017094 -0.006757 0.130832 0.132117 -0.004023 0.004208 -0.000041 0.012747 -0.356119 -0.118802 0.051824 0.066979 16.273948 20.938783 4.092481 0.480025 20.015328 0.490830 7.867734 0.000273 8 Cu 15.543687 13.537492 10.715731 0.862033 51.076747 0.75932223E+03 0.19231221E+05 12.040394 9.529133 1.180982 2.305194 0.997364 39.870110 96.217449 0.539279 0.448448 -1.114798 -0.123758 -0.086149 0.017111 0.151758 -0.080037 0.008563 0.013773 -0.048881 0.150643 -0.110211 0.048216 0.061995 15.890854 10.905461 -5.032401 0.991732 14.294801 0.923655 22.472301 -0.658157 9 H 12.977111 11.410284 3.378653 0.121658 1.082282 0.78124925E+01 0.74692601E+02 1.616356 1.539747 -0.893786 2.463668 0.999011 3.136626 8.102922 0.562960 1.137995 -0.745200 -0.011568 -0.018696 -0.035353 0.041632 0.003698 0.006066 -0.000220 -0.009401 0.043441 -0.014397 -0.001428 0.015825 1.636116 1.427483 0.200794 0.213863 1.699637 0.267262 1.781226 0.000295 10 H 13.555810 13.631008 3.272739 0.134924 1.064451 0.77498999E+01 0.74246435E+02 1.623241 1.552524 -0.945545 2.439658 0.998894 3.165325 8.294841 0.548169 1.166304 -0.737632 -0.004572 0.012367 -0.035046 0.037444 0.006966 0.007831 -0.001105 -0.009615 0.040954 -0.017114 0.001191 0.015924 1.650426 1.301536 -0.061896 0.076955 1.814960 -0.362926 1.834781 -0.000085 11 H 14.596583 13.538175 7.153423 0.136413 0.913808 0.63536998E+01 0.60003470E+02 1.667017 1.556906 -1.234202 2.310228 0.994677 3.624016 10.581920 0.453343 1.430636 -0.676586 0.012601 0.014055 0.029570 0.035082 0.007316 0.004409 -0.001941 -0.010252 0.011508 -0.012285 0.005219 0.007066 1.740158 1.456065 0.141965 0.312273 1.719809 0.359677 2.044601 0.000100 12 H 13.961833 11.316223 7.291111 0.122509 1.141305 0.84623106E+01 0.83431073E+02 1.748294 1.661173 -0.900673 2.462261 0.998785 3.311533 8.998242 0.508037 1.222847 -0.724083 0.005128 -0.019536 0.038178 0.043192 0.001731 0.004570 -0.004919 -0.013616 0.037710 -0.014341 -0.000491 0.014831 1.782230 1.492709 0.041089 0.114261 1.823581 -0.339209 2.030400 -0.000230 13 H 3.558826 3.383691 3.099040 0.117164 1.124986 0.83947179E+01 0.81998314E+02 1.681033 1.614640 -0.889495 2.460245 0.998998 3.245544 8.571237 0.538432 1.164599 -0.738341 -0.044120 0.000723 -0.006825 0.044650 0.007222 0.002497 -0.008235 0.019972 -0.032737 -0.017728 -0.000053 0.017781 1.696439 2.071056 -0.175357 0.201983 1.521689 -0.107999 1.496573 0.000234 14 H 4.363179 1.618851 4.397544 0.140810 1.060713 0.78743898E+01 0.75852821E+02 1.632810 1.576920 -0.940170 2.448804 0.998862 3.155162 8.331176 0.536930 1.184224 -0.733735 -0.028961 -0.023178 0.010936 0.038673 0.007507 0.001160 -0.008955 0.020606 -0.023329 -0.017248 0.000482 0.016766 1.642053 1.564579 0.209876 -0.104223 1.941968 -0.240740 1.419610 -0.000083 15 H 8.083673 3.192244 4.170889 0.136075 0.971455 0.69476513E+01 0.66813214E+02 1.701713 1.601747 -1.380724 2.239116 0.992863 3.678872 10.691897 0.459939 1.384782 -0.684996 0.034035 0.001635 0.009344 0.035332 0.003908 0.002757 -0.010388 0.000535 -0.024859 -0.015208 0.004624 0.010584 1.756127 2.363198 -0.152488 0.257472 1.486243 -0.086459 1.418941 0.000070 16 H 7.241981 4.927843 2.810954 0.121372 1.070930 0.79791452E+01 0.77692299E+02 1.689440 1.623926 -0.846627 2.485660 0.999322 3.286380 8.939079 0.507548 1.239389 -0.720052 0.026976 0.029718 -0.012933 0.042168 0.008488 -0.000158 -0.007441 0.012791 -0.025226 -0.014318 -0.001064 0.015382 1.706659 1.682122 0.268976 -0.068786 1.915719 -0.243552 1.522136 -0.000257 17 H 16.781433 9.325116 2.857556 0.126361 1.069654 0.78815166E+01 0.76788543E+02 1.712810 1.632926 -0.871908 2.478463 0.999163 3.311628 9.119706 0.495525 1.268686 -0.713223 -0.028999 -0.030771 -0.004604 0.042532 0.009012 -0.003226 0.005173 0.009557 -0.032322 -0.014579 -0.001009 0.015588 1.743292 1.697534 0.314471 0.008478 2.055385 0.164402 1.476958 0.000277 18 H 16.077246 11.193007 4.031082 0.133842 0.953124 0.67773045E+01 0.64621388E+02 1.666928 1.571850 -1.274549 2.287429 0.994421 3.607777 10.361645 0.469884 1.367088 -0.688802 -0.030673 -0.002721 0.012868 0.033374 0.006449 -0.004391 0.008761 -0.003676 -0.024933 -0.015156 0.003048 0.012108 1.714406 2.230334 -0.131772 -0.343362 1.468853 0.098520 1.444031 -0.000090 19 H 19.718416 12.862854 3.512104 0.132197 1.102675 0.82463275E+01 0.80396792E+02 1.673515 1.611016 -1.048590 2.389231 0.998079 3.257630 8.667460 0.532301 1.180241 -0.733994 0.029338 0.022683 0.003043 0.037209 0.007775 -0.007032 0.006387 0.017570 -0.030843 -0.017432 -0.000186 0.017618 1.687896 1.590709 0.252680 0.034889 2.084246 0.158977 1.388732 0.000071 20 H 20.398749 10.966184 2.315277 0.122975 1.095816 0.80862754E+01 0.78229121E+02 1.653954 1.587007 -0.831636 2.491889 0.999462 3.172161 8.330053 0.542058 1.167994 -0.737998 0.039033 -0.001249 -0.014479 0.041651 0.007665 -0.007914 0.004366 0.013739 -0.028646 -0.015650 -0.000679 0.016329 1.665543 1.956143 -0.131713 -0.285666 1.503110 0.108886 1.537376 -0.000242 21 H 11.353479 3.077836 2.863911 0.121220 1.088551 0.77602542E+01 0.73893408E+02 1.607553 1.522827 -0.879461 2.469936 0.999033 3.109286 7.954203 0.574010 1.120616 -0.749848 0.015424 0.016436 -0.034436 0.041157 0.006594 -0.006572 0.000629 -0.008809 0.041916 -0.016163 0.000535 0.015628 1.633879 1.434043 0.223738 -0.241221 1.663599 -0.276684 1.803996 0.000200 22 H 10.499512 0.959608 2.688094 0.135892 1.064455 0.77029740E+01 0.73567677E+02 1.615265 1.541821 -0.928350 2.451677 0.998779 3.126828 8.138785 0.554162 1.157286 -0.740243 -0.002259 -0.010568 -0.035493 0.037102 0.009423 -0.003212 -0.000592 -0.008641 0.043526 -0.017798 0.002700 0.015099 1.640015 1.285822 0.011820 0.021993 1.722281 0.340039 1.911942 -0.000102 23 H 9.803029 0.890128 6.651392 0.139196 0.874527 0.60909343E+01 0.57064197E+02 1.634600 1.537317 -1.278172 2.295792 0.993593 3.622807 10.625011 0.449316 1.455037 -0.672003 -0.013826 -0.013855 0.030562 0.036292 0.009141 -0.006586 -0.000973 -0.007702 0.013841 -0.013640 0.002445 0.011195 1.698839 1.405431 0.099455 -0.218659 1.680316 -0.341007 2.010771 0.000060 24 H 10.619820 3.081219 6.818736 0.125663 1.127264 0.83665142E+01 0.82842446E+02 1.777132 1.684098 -1.039783 2.398720 0.997344 3.425144 9.547430 0.486604 1.271223 -0.711985 0.001518 0.017512 0.039005 0.042783 0.002591 0.000976 0.004078 -0.009446 0.039277 -0.011933 -0.002302 0.014235 1.818575 1.498013 0.095378 -0.046656 1.834541 0.318117 2.123171 -0.000269 25 H 8.222705 8.631733 7.212735 0.121657 1.082286 0.78125292E+01 0.74693041E+02 1.616360 1.539750 -0.893797 2.463663 0.999011 3.136634 8.102948 0.562960 1.137995 -0.745200 0.021967 0.000902 0.035353 0.041632 -0.002104 0.002786 0.005394 0.011196 0.043440 -0.014397 -0.001428 0.015825 1.636120 1.805811 -0.012334 0.337824 1.321318 0.055152 1.781231 -0.000309 26 H 6.003840 9.217515 7.318649 0.134922 1.064470 0.77500837E+01 0.74248751E+02 1.623271 1.552552 -0.945557 2.439651 0.998894 3.165357 8.294998 0.548159 1.166318 -0.737629 -0.008531 0.010053 0.035046 0.037444 -0.000502 0.002881 0.007365 0.016898 0.040954 -0.017115 0.001191 0.015924 1.650458 1.638367 -0.251639 -0.278441 1.478187 0.245188 1.834819 0.000080 27 H 5.573887 8.265167 3.437965 0.136414 0.913804 0.63536733E+01 0.60003174E+02 1.667015 1.556904 -1.234196 2.310231 0.994678 3.624010 10.581908 0.453343 1.430639 -0.676585 -0.018430 -0.004080 -0.029570 0.035081 -0.000593 0.000473 0.004794 0.017827 0.011506 -0.012285 0.005218 0.007066 1.740156 1.777688 -0.039222 0.466641 1.398183 0.095533 2.044597 -0.000092 28 H 7.821333 7.727617 3.300277 0.122503 1.141360 0.84628954E+01 0.83439083E+02 1.748429 1.661294 -0.900672 2.462264 0.998785 3.311634 8.998920 0.507984 1.222940 -0.724063 0.014505 -0.014057 -0.038179 0.043192 -0.004927 -0.002042 0.006397 0.010017 0.037707 -0.014341 -0.000489 0.014831 1.782371 1.779155 -0.120215 -0.239484 1.537386 0.266076 2.030572 0.000212 29 H 19.838653 12.897883 7.492348 0.117153 1.125077 0.83956330E+01 0.82010035E+02 1.681180 1.614774 -0.889513 2.460236 0.998998 3.245662 8.571881 0.538383 1.164665 -0.738325 0.021025 0.038795 0.006823 0.044650 0.012282 -0.005950 0.006217 0.002002 -0.032735 -0.017728 -0.000051 0.017779 1.696590 1.504180 0.144078 0.005041 2.088896 0.229023 1.496695 0.000244 30 H 20.981494 11.330861 6.193844 0.140810 1.060713 0.78744129E+01 0.75853214E+02 1.632822 1.576932 -0.940160 2.448810 0.998862 3.155164 8.331232 0.536922 1.184239 -0.733732 0.034409 0.013856 -0.010937 0.038673 0.012702 -0.007233 0.005406 0.002164 -0.023329 -0.017248 0.000482 0.016766 1.642065 2.030568 -0.052631 -0.260905 1.476007 0.027357 1.419620 -0.000084 31 H 17.784561 8.861598 6.420499 0.136075 0.971454 0.69476402E+01 0.66813092E+02 1.701713 1.601747 -1.380723 2.239117 0.992863 3.678870 10.691896 0.459939 1.384784 -0.684996 -0.018130 -0.028851 -0.009344 0.035332 0.002254 -0.007697 0.007501 0.006408 -0.024858 -0.015208 0.004624 0.010584 1.756128 1.567089 0.295999 0.051045 2.282354 0.266760 1.418940 0.000069 32 H 16.685523 10.446801 7.780434 0.121374 1.070907 0.79789085E+01 0.77689254E+02 1.689400 1.623889 -0.846620 2.485665 0.999322 3.286335 8.938852 0.507561 1.239369 -0.720056 -0.039133 -0.008916 0.012933 0.042168 0.009869 -0.006561 0.003514 0.007892 -0.025224 -0.014318 -0.001064 0.015382 1.706617 2.089434 0.039486 -0.245950 1.508317 0.059607 1.522102 -0.000255 33 H 8.172186 4.293734 7.733832 0.126362 1.069666 0.78816384E+01 0.76790175E+02 1.712836 1.632949 -0.871905 2.478464 0.999163 3.311657 9.119870 0.495515 1.268704 -0.713219 0.041043 0.010164 0.004603 0.042533 0.008757 0.002924 -0.005350 0.010462 -0.032323 -0.014580 -0.001008 0.015588 1.743319 2.238172 0.009925 0.147402 1.514807 -0.073308 1.476978 0.000271 34 H 6.890396 5.824065 6.560306 0.133845 0.953122 0.67772850E+01 0.64621197E+02 1.666928 1.571851 -1.274546 2.287431 0.994421 3.607778 10.361669 0.469882 1.367093 -0.688800 0.017426 0.025389 -0.012868 0.033374 0.001769 0.005478 -0.008125 0.012936 -0.024933 -0.015156 0.003048 0.012108 1.714407 1.539599 0.257351 -0.082693 2.159589 -0.347513 1.444032 -0.000085 35 H 3.648361 3.471256 7.079284 0.132194 1.102705 0.82466326E+01 0.80400803E+02 1.673576 1.611071 -1.048591 2.389231 0.998079 3.257665 8.667712 0.532278 1.180277 -0.733986 -0.034163 -0.014427 -0.003044 0.037209 0.011542 0.002114 -0.009261 0.004195 -0.030843 -0.017432 -0.000185 0.017617 1.687959 2.181556 -0.080121 0.155644 1.493547 -0.047634 1.388775 0.000074 36 H 4.966931 1.947582 8.276111 0.122991 1.095710 0.80852403E+01 0.78216030E+02 1.653786 1.586855 -0.831609 2.491903 0.999462 3.172029 8.329343 0.542114 1.167919 -0.738015 -0.018070 -0.034622 0.014479 0.041651 0.009849 -0.000082 -0.009039 0.005991 -0.028644 -0.015651 -0.000681 0.016332 1.665370 1.499455 0.125460 -0.045337 1.959432 -0.302281 1.537225 -0.000223 37 H 16.279348 5.956592 7.727477 0.121197 1.088690 0.77615597E+01 0.73909772E+02 1.607784 1.523031 -0.879494 2.469921 0.999033 3.109443 7.955106 0.573923 1.120727 -0.749821 -0.021891 -0.005371 0.034437 0.041157 -0.000351 -0.002677 -0.006032 0.015847 0.041917 -0.016164 0.000537 0.015627 1.634119 1.799939 0.017776 -0.359544 1.298147 -0.074381 1.804272 -0.000214 38 H 18.544021 5.660948 7.903294 0.135890 1.064487 0.77033087E+01 0.73571989E+02 1.615329 1.541880 -0.928360 2.451672 0.998778 3.126883 8.139104 0.554135 1.157325 -0.740233 0.010316 -0.003219 0.035493 0.037102 0.001187 -0.002093 -0.002508 0.020597 0.043526 -0.017798 0.002700 0.015098 1.640081 1.627316 -0.180532 0.307077 1.380909 -0.147745 1.912020 0.000091 39 H 18.946405 6.233663 3.939996 0.139197 0.874511 0.60907999E+01 0.57062630E+02 1.634584 1.537302 -1.278164 2.295800 0.993593 3.622766 10.624866 0.449317 1.455042 -0.672002 0.018857 0.005246 -0.030563 0.036293 0.001443 -0.004080 -0.005261 0.019627 0.013842 -0.013640 0.002445 0.011195 1.698822 1.699138 -0.066012 -0.404424 1.386578 -0.023135 2.010751 -0.000080 40 H 16.636496 6.597461 3.772652 0.125667 1.127255 0.83663859E+01 0.82840517E+02 1.777090 1.684060 -1.039778 2.398723 0.997344 3.425091 9.547116 0.486623 1.271185 -0.711993 -0.016001 0.007274 -0.039006 0.042783 -0.002696 0.004033 -0.001151 0.009325 0.039276 -0.011932 -0.002302 0.014235 1.818531 1.834995 -0.094482 0.254255 1.497479 -0.196781 2.123120 0.000270 41 H 12.433485 3.440076 17.804123 0.122058 1.080989 0.78004424E+01 0.74545309E+02 1.614768 1.538318 -0.896554 2.462635 0.999003 3.134186 8.093702 0.563379 1.137639 -0.745291 0.011568 0.018564 0.035528 0.041722 0.003619 0.006072 -0.000174 -0.009075 0.043750 -0.014268 -0.001665 0.015933 1.634486 1.426197 0.200441 0.213502 1.697859 0.266785 1.779403 -0.000006 42 H 11.854786 1.219352 17.910037 0.135298 1.061829 0.77251390E+01 0.73946123E+02 1.620305 1.549837 -0.943627 2.440905 0.998915 3.160514 8.277273 0.548782 1.165996 -0.737720 0.004572 -0.012384 0.035099 0.037499 0.006959 0.007816 -0.001122 -0.009600 0.040994 -0.017108 0.001182 0.015926 1.647396 1.299484 -0.061727 0.076729 1.811356 -0.361954 1.831347 -0.000007 43 H 10.814013 1.312185 14.029353 0.136736 0.912916 0.63460108E+01 0.59913753E+02 1.666099 1.556100 -1.234301 2.310418 0.994687 3.621743 10.574372 0.453393 1.430888 -0.676544 -0.012603 -0.014073 -0.029581 0.035099 0.007338 0.004396 -0.001954 -0.010221 0.011439 -0.012281 0.005199 0.007082 1.739193 1.455328 0.141892 0.312028 1.718888 0.359426 2.043362 -0.000001 44 H 11.448763 3.534137 13.891665 0.122863 1.141397 0.84636497E+01 0.83452211E+02 1.748871 1.661696 -0.903544 2.461226 0.998769 3.310971 8.998775 0.507749 1.223423 -0.723958 -0.005159 0.019445 -0.038312 0.043273 0.001631 0.004529 -0.004922 -0.013451 0.037920 -0.014249 -0.000635 0.014883 1.782845 1.493196 0.041180 0.114317 1.824265 -0.339278 2.031073 0.000009 45 H 21.851770 11.466669 18.083736 0.117205 1.124334 0.83880896E+01 0.81914389E+02 1.680121 1.613790 -0.889220 2.460391 0.999003 3.244432 8.566272 0.538700 1.164292 -0.738416 0.044109 -0.000699 0.006882 0.044648 0.007215 0.002494 -0.008207 0.019983 -0.032709 -0.017698 -0.000078 0.017777 1.695517 2.069889 -0.175188 0.201827 1.520857 -0.107884 1.495805 -0.000253 46 H 21.047417 13.231509 16.785232 0.140775 1.060510 0.78720018E+01 0.75820942E+02 1.632306 1.576439 -0.939826 2.448934 0.998864 3.154734 8.328437 0.537157 1.183860 -0.733822 0.028972 0.023168 -0.010912 0.038668 0.007513 0.001173 -0.008960 0.020595 -0.023314 -0.017254 0.000493 0.016761 1.641547 1.564142 0.209836 -0.104189 1.941281 -0.240626 1.419219 0.000071 47 H 17.326923 11.658116 17.011887 0.135913 0.972091 0.69530041E+01 0.66874911E+02 1.702159 1.602130 -1.380691 2.239008 0.992855 3.679649 10.693586 0.460003 1.384377 -0.685073 -0.034017 -0.001649 -0.009317 0.035309 0.003924 0.002755 -0.010397 0.000574 -0.024801 -0.015212 0.004627 0.010584 1.756618 2.363954 -0.152480 0.257614 1.486598 -0.086494 1.419302 -0.000068 48 H 18.168615 9.922517 18.371822 0.121377 1.070899 0.79785819E+01 0.77683907E+02 1.689291 1.623776 -0.846452 2.485734 0.999324 3.285973 8.937227 0.507625 1.239247 -0.720087 -0.026968 -0.029693 0.012994 0.042163 0.008488 -0.000176 -0.007427 0.012764 -0.025195 -0.014291 -0.001082 0.015373 1.706524 1.682014 0.268992 -0.068779 1.915536 -0.243531 1.522020 0.000253 49 H 8.629163 5.525244 18.325220 0.126413 1.069200 0.78771412E+01 0.76735033E+02 1.712323 1.632468 -0.871391 2.478743 0.999168 3.310829 9.116771 0.495597 1.268680 -0.713226 0.029011 0.030754 0.004682 0.042537 0.009006 -0.003193 0.005154 0.009536 -0.032279 -0.014538 -0.001032 0.015570 1.742812 1.697115 0.314420 0.008480 2.054753 0.164334 1.476568 -0.000276 50 H 9.333350 3.657353 17.151694 0.133715 0.953520 0.67805474E+01 0.64657998E+02 1.667169 1.572053 -1.273942 2.287624 0.994425 3.608124 10.362028 0.469946 1.366787 -0.688861 0.030677 0.002730 -0.012820 0.033360 0.006454 -0.004383 0.008766 -0.003622 -0.024895 -0.015152 0.003055 0.012097 1.714674 2.230752 -0.131729 -0.343469 1.469026 0.098524 1.444245 0.000087 51 H 5.692180 1.987506 17.670672 0.132147 1.102404 0.82431597E+01 0.80354087E+02 1.672875 1.610411 -1.048014 2.389464 0.998084 3.256993 8.663683 0.532575 1.179807 -0.734099 -0.029350 -0.022666 -0.003006 0.037204 0.007780 -0.007045 0.006389 0.017553 -0.030809 -0.017435 -0.000178 0.017612 1.687247 1.590172 0.252621 0.034878 2.083300 0.158871 1.388268 -0.000083 52 H 5.011847 3.884176 18.867499 0.123047 1.094953 0.80777166E+01 0.78122253E+02 1.652785 1.585924 -0.831280 2.492100 0.999466 3.170686 8.323721 0.542391 1.167636 -0.738087 -0.039016 0.001232 0.014543 0.041656 0.007658 -0.007913 0.004347 0.013760 -0.028592 -0.015625 -0.000703 0.016328 1.664362 1.954722 -0.131541 -0.285382 1.502035 0.108733 1.536331 0.000215 53 H 14.057117 11.772524 18.318865 0.121690 1.086368 0.77404463E+01 0.73654527E+02 1.605176 1.520706 -0.880734 2.469730 0.999035 3.105370 7.940351 0.574536 1.120355 -0.749924 -0.015421 -0.016360 0.034627 0.041285 0.006510 -0.006597 0.000546 -0.008603 0.042110 -0.016062 0.000350 0.015711 1.631415 1.432068 0.223160 -0.240645 1.660975 -0.275990 1.801200 -0.000008 54 H 14.911084 13.890752 18.494682 0.136351 1.061372 0.76741515E+01 0.73219768E+02 1.611885 1.538737 -0.926234 2.453097 0.998802 3.121280 8.118875 0.554854 1.156990 -0.740330 0.002272 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10.172320 6.634758 4.715189 0.163320 16.904109 -0.627839 6.978092 -0.000192 74 C 13.330815 11.106951 5.338060 -0.055351 40.701693 0.45615759E+03 0.10744310E+05 10.211596 7.027636 0.092045 2.028293 0.999423 27.539812 76.662991 0.640483 0.406008 -1.081881 0.009332 0.037011 -0.004483 0.038432 0.010764 0.006676 0.004827 -0.028997 0.059420 -0.028456 0.005234 0.023221 13.782390 8.295850 6.560081 0.920922 23.802764 -0.691049 9.248555 0.000030 75 C 13.274100 11.836088 4.149706 -0.072473 32.170921 0.40618100E+03 0.93960478E+04 8.818628 6.754469 0.004378 1.975312 0.999674 28.770617 82.263271 0.628617 0.421206 -1.060301 0.016803 0.020797 0.014416 0.030376 0.001120 0.007429 0.013046 0.019652 0.059617 -0.023721 -0.002188 0.025909 10.418901 6.029658 3.045083 0.477583 16.910826 -1.676407 8.316220 -0.000802 76 C 13.639999 13.160892 4.071330 -0.239624 35.462071 0.47443986E+03 0.11386575E+05 9.317685 7.246038 0.098036 1.993517 0.999708 30.687212 88.784248 0.614954 0.415003 -1.066397 -0.005438 -0.039070 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O 4.450481 5.746509 5.929059 -0.226553 35.474997 0.40028890E+03 0.89531615E+04 8.842312 6.247150 0.018405 2.128711 0.995349 23.318424 59.437721 0.749000 0.365613 -1.131966 -0.072130 -0.072276 0.075501 0.126992 -0.068059 0.056287 -0.052034 0.128130 -0.162008 -0.098265 -0.048630 0.146894 11.919655 17.469888 -7.253887 3.958921 11.090576 -3.297368 7.198502 -0.000126 205 O 12.553485 5.771089 14.692373 -0.517528 31.106415 0.47693614E+03 0.11148787E+05 7.897221 6.751032 0.326909 2.148684 0.998843 27.320537 71.269069 0.731185 0.358353 -1.137282 -0.000793 -0.009264 0.022318 0.024177 -0.018049 -0.018533 -0.051197 0.056832 -0.073716 -0.077384 0.030987 0.046397 9.083640 7.028695 2.933406 -0.647306 12.935756 -2.694110 7.286469 -0.000027 206 O 12.787578 5.694606 16.939866 -0.549215 34.118807 0.52856052E+03 0.12652606E+05 8.401230 7.080381 0.301546 2.126652 0.999031 28.038080 73.548323 0.719401 0.355672 -1.141627 -0.001674 -0.015736 -0.023204 0.028086 -0.006945 0.014099 0.058870 0.029121 -0.027373 -0.070892 0.020687 0.050205 9.910693 8.011435 3.991237 1.366650 14.294907 2.564122 7.425736 0.000031 207 O 21.851450 9.535737 19.663971 -0.546833 34.402871 0.54281734E+03 0.13101349E+05 8.506992 7.236989 0.306187 2.135435 0.998477 28.027192 74.205748 0.701375 0.361821 -1.134948 -0.015441 0.004438 -0.010406 0.019142 -0.030713 0.021278 0.047071 0.065893 -0.006408 -0.078744 0.032295 0.046449 10.004526 9.845046 -2.787881 3.590416 8.131436 -3.034504 12.037097 -0.055680 208 O 19.771197 8.646431 19.856734 -0.530050 32.592947 0.51889901E+03 0.12375313E+05 8.178355 7.060798 0.434234 2.185734 0.998456 27.546873 72.338277 0.712815 0.360293 -1.136925 0.008990 0.014132 -0.012699 0.021019 0.028495 -0.036195 0.006802 -0.076405 0.037331 -0.070066 0.027165 0.042901 9.459500 6.243491 0.068346 0.627226 10.347914 -4.222404 11.787095 0.056228 209 O 18.581941 13.611963 15.933684 -0.230337 35.459128 0.41354429E+03 0.93200826E+04 8.828227 6.350932 -0.023052 2.115817 0.994642 23.366381 59.677483 0.743061 0.365750 -1.132492 0.090138 0.036020 0.077965 0.124502 0.001960 0.024188 -0.085898 -0.174314 -0.137097 -0.099010 -0.049378 0.148388 11.778343 6.472199 -1.644723 1.224818 21.426695 -4.632524 7.436135 0.000026 210 O 7.195782 6.991094 19.761412 -0.532886 32.878700 0.52949553E+03 0.12685152E+05 8.211830 7.133489 0.449212 2.190269 0.998343 27.609762 72.538979 0.709414 0.360390 -1.137463 -0.008952 -0.012276 -0.014944 0.021311 0.035800 0.033767 -0.012608 -0.057699 0.019969 -0.066860 0.023756 0.043104 9.402852 6.291970 0.590744 -0.149055 11.528038 3.929041 10.388548 -0.062208 211 O 5.126181 6.095031 19.985949 -0.528587 32.817404 0.51536168E+03 0.12288550E+05 8.245170 7.062933 0.278437 2.133650 0.998522 27.617832 72.877238 0.707666 0.362986 -1.133093 0.016375 -0.005024 -0.011428 0.020591 -0.037716 -0.011107 -0.034605 0.060624 0.069963 -0.073473 0.032107 0.041365 9.581914 8.793697 -2.624526 -2.622187 8.740578 3.531742 11.211465 0.053222 212 O 13.871522 9.545989 15.048244 -0.575554 34.257492 0.55840935E+03 0.13533813E+05 8.378087 7.271277 0.423336 2.158224 0.999144 28.486802 74.861295 0.711768 0.355059 -1.143652 -0.000692 0.013700 0.014530 0.019982 -0.023866 0.019614 0.059565 0.043153 0.029088 -0.080409 0.026451 0.053958 9.603576 7.621838 3.147495 0.694875 13.311316 2.884170 7.877575 -0.000025 213 O 13.468351 9.518097 17.242780 -0.501709 30.755034 0.44535963E+03 0.10247021E+05 7.855797 6.520981 0.272345 2.137312 0.999062 26.883876 69.868580 0.743486 0.358052 -1.136064 -0.005671 0.008003 -0.029088 0.030697 -0.016896 0.000758 -0.043570 0.053470 -0.126512 -0.071800 0.016757 0.055043 9.305061 7.705062 4.000450 -1.473440 13.327935 -2.065742 6.882187 0.000022 214 O 8.068215 1.569619 16.520447 -0.226536 35.467278 0.40020357E+03 0.89506795E+04 8.840792 6.246283 0.018396 2.128721 0.995348 23.317005 59.430114 0.749096 0.365589 -1.131996 -0.098345 -0.027185 0.075613 0.126996 0.019606 -0.017648 0.074573 -0.182740 -0.162299 -0.098264 -0.048636 0.146900 11.917610 6.422233 -1.029596 -0.929200 22.132680 5.067346 7.197916 0.000014 215 O 15.098074 7.258187 17.081791 -0.517522 31.105329 0.47691543E+03 0.11148169E+05 7.896987 6.750840 0.326905 2.148682 0.998843 27.320252 71.267627 0.731204 0.358348 -1.137287 0.008452 -0.003853 -0.022322 0.024178 0.014947 -0.053696 0.008980 -0.060304 -0.073717 -0.077374 0.030986 0.046388 9.083351 14.021035 -1.005975 -2.664924 5.942730 0.758347 7.286288 0.000029 216 O 15.049812 7.016692 14.834298 -0.549220 34.119059 0.52856635E+03 0.12652779E+05 8.401262 7.080418 0.301548 2.126653 0.999031 28.038221 73.548753 0.719399 0.355672 -1.141627 0.014537 -0.006269 0.023199 0.028086 0.008861 0.058219 -0.016613 -0.026990 -0.027355 -0.070905 0.020696 0.050209 9.910723 16.194817 -0.618787 2.904773 6.111609 -0.067806 7.425744 -0.000030 217 O 7.254444 1.005012 12.110193 -0.546854 34.402720 0.54281605E+03 0.13101303E+05 8.506931 7.236952 0.306143 2.135412 0.998477 28.027423 74.206190 0.701381 0.361818 -1.134951 0.003716 0.015621 0.010401 0.019132 0.012254 0.051456 -0.004566 -0.086673 -0.006395 -0.078742 0.032302 0.046440 10.004430 6.159831 -0.711830 -0.881553 11.816521 4.617491 12.036938 -0.055623 218 O 9.050294 2.380963 11.917430 -0.530026 32.591651 0.51887211E+03 0.12374490E+05 8.178077 7.060561 0.434301 2.185768 0.998456 27.546346 72.335956 0.712836 0.360288 -1.136931 -0.016728 -0.000890 0.012709 0.021027 -0.017899 -0.011849 -0.034868 0.088345 0.037309 -0.070063 0.027149 0.042914 9.459169 9.417284 -1.719703 -3.370846 7.173562 2.618816 11.786660 0.056196 219 O 5.307737 5.854305 15.840480 -0.230336 35.459049 0.41354383E+03 0.93200694E+04 8.828211 6.350929 -0.023054 2.115818 0.994641 23.366363 59.677424 0.743061 0.365750 -1.132492 -0.075625 -0.060855 -0.077962 0.124501 -0.073528 -0.062967 0.063235 0.093679 -0.137091 -0.099010 -0.049378 0.148387 11.778305 16.417356 -7.247283 -3.434930 11.481451 3.340850 7.436108 0.000024 220 O 16.664809 12.524945 12.012752 -0.532909 32.879528 0.52951301E+03 0.12685689E+05 8.212006 7.133642 0.449165 2.190244 0.998343 27.610140 72.540582 0.709400 0.360394 -1.137459 0.015081 0.001781 0.014941 0.021304 -0.006132 0.005589 0.035609 0.091119 0.019991 -0.066858 0.023764 0.043093 9.403055 10.772096 -1.933043 3.350123 7.048274 -2.058366 10.388795 -0.062150 221 O 18.461318 13.888298 11.788215 -0.528563 32.816458 0.51534246E+03 0.12287962E+05 8.244974 7.062769 0.278510 2.133684 0.998522 27.617360 72.875324 0.707680 0.362982 -1.133097 -0.003655 -0.016740 0.011437 0.020601 0.006389 -0.035599 0.007298 -0.095930 0.069936 -0.073469 0.032118 0.041352 9.581674 6.508544 -1.337224 1.789974 11.025307 -4.017965 11.211170 0.053197 222 O 11.162232 7.962637 16.725920 -0.575541 34.258344 0.55842487E+03 0.13534310E+05 8.378336 7.271466 0.423334 2.158228 0.999144 28.486659 74.861736 0.711745 0.355067 -1.143643 -0.011586 0.007327 -0.014531 0.019977 0.006082 0.061520 -0.012149 -0.063157 0.029063 -0.080395 0.026439 0.053956 9.603909 14.633283 -0.802032 2.854026 6.300689 -0.810198 7.877756 0.000035 223 O 11.384419 8.300213 14.531384 -0.501718 30.753948 0.44534251E+03 0.10246507E+05 7.855510 6.520776 0.272339 2.137308 0.999062 26.883877 69.867692 0.743513 0.358043 -1.136073 -0.004193 0.008871 0.029085 0.030696 0.014115 -0.037596 0.022045 -0.056625 -0.126503 -0.071808 0.016758 0.055050 9.304663 15.393993 -0.331530 -2.522927 5.638009 -0.269820 6.881989 -0.000019 224 O 20.960115 9.103851 15.253717 -0.226535 35.467256 0.40020319E+03 0.89506695E+04 8.840790 6.246281 0.018387 2.128718 0.995347 23.316996 59.430100 0.749096 0.365590 -1.131996 0.071955 0.072342 -0.075611 0.126995 -0.067986 0.056309 -0.051978 0.128231 -0.162297 -0.098264 -0.048636 0.146900 11.917606 17.467332 -7.251831 3.958923 11.087558 -3.296749 7.197927 0.000012 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000993 The total net atomic charge of the unit cell is -0.000004 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= 436514 The rms potential error without charges in kcal/mol is= 2.95565 The rms potential error with partial charges in kcal/mol is= 0.95611 The RRMSE value at monopole order= 0.32349 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.96848 The RRMSE value at monopole order with cloud penetration is= 0.32767 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.33213 The RRMSE value at dipole order= 0.11237 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.32429 The RRMSE value at dipole order with cloud penetration= 0.10972 ****************************************************** 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.