220 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.659600 0.000000 0.000000 }, { 0.000000 16.473300 0.000000 }, { 0.000000 -1.021380 21.755137 }] Mn 7.397229 12.030710 2.927806 1.035500 Mn 7.832994 11.402337 21.199728 1.036140 Mn 9.819517 11.908674 17.674526 1.071490 Mn 2.067429 3.931900 7.949762 1.035584 Mn 2.503194 3.538893 11.432977 1.036495 Mn 4.489717 3.032556 14.958180 1.071365 Mn 3.262371 3.421210 18.827331 1.035473 Mn 2.826606 4.049583 0.555409 1.036566 Mn 0.840083 3.543246 4.080611 1.071373 Mn 8.592171 11.520020 13.805375 1.035258 Mn 8.156406 11.913027 10.322160 1.036566 Mn 6.169883 12.419364 6.796957 1.071444 H 7.939270 8.728808 2.780307 0.150823 H 9.435878 8.996144 2.384363 0.142202 H 7.561920 5.881915 21.628957 0.092106 H 9.058528 6.241106 21.276524 0.090653 H 8.060790 6.774875 1.977542 0.104639 H 9.573387 7.030897 1.612056 0.112500 H 7.602427 8.216238 20.961074 0.296935 H 8.232409 8.440866 16.246736 0.124340 H 4.316072 0.228502 19.764542 0.119716 H 0.602267 12.125832 1.477174 0.120113 H 7.183504 6.348508 15.585380 0.137880 H 5.739129 14.957008 20.682609 0.131132 H 2.840783 12.226904 2.482261 0.141828 H 2.609470 7.233802 8.097262 0.150857 H 4.106078 6.966466 8.493205 0.142228 H 2.232120 9.059315 11.003748 0.092135 H 3.728728 8.700124 11.356182 0.090684 H 2.730990 9.187735 8.900027 0.104673 H 4.243587 8.931713 9.265513 0.112528 H 2.272627 6.724992 11.671631 0.296947 H 2.902609 6.500364 16.385969 0.124356 H 9.645872 14.712728 12.868164 0.119731 H 5.932067 3.836778 9.400395 0.120143 H 1.853704 8.592722 17.047325 0.137931 H 0.409329 -0.015778 11.950097 0.131125 H 8.170583 3.735706 8.395307 0.141902 H 2.720330 6.723112 18.974830 0.150854 H 1.223722 6.455776 19.370774 0.142232 H 3.097680 9.570005 0.126180 0.092129 H 1.601072 9.210814 0.478613 0.090659 H 2.598810 8.677045 19.777595 0.104671 H 1.086213 8.421023 20.143081 0.112522 H 3.057173 7.235682 0.794063 0.296938 H 2.427191 7.011054 5.508401 0.124342 H 6.343528 15.223418 1.990595 0.119754 H 10.057333 3.326088 20.277963 0.120182 H 3.476096 9.103412 6.169757 0.137899 H 4.920471 0.494912 1.072528 0.131153 H 7.818817 3.225016 19.272876 0.141918 H 8.050130 8.218118 13.657875 0.150872 H 6.553522 8.485454 13.261932 0.142243 H 8.427480 6.392605 10.751389 0.092118 H 6.930872 6.751796 10.398955 0.090658 H 7.928610 6.264185 12.855110 0.104674 H 6.416013 6.520207 12.489624 0.112520 H 8.386973 8.726928 10.083506 0.296937 H 7.756991 8.951556 5.369168 0.124366 H 1.013728 0.739192 8.886973 0.119740 H 4.727533 11.615142 12.354742 0.120211 H 8.805896 6.859198 4.707812 0.137932 H 10.250271 15.467698 9.805040 0.131155 H 2.489017 11.716214 13.359830 0.141979 C 8.571384 8.713911 2.044983 -0.351459 C 8.305960 7.486120 0.091372 -0.026497 C 8.670519 7.371549 1.514158 -0.161806 C 8.138605 9.616982 1.020316 0.626455 C 7.582173 8.013370 16.755807 -0.125276 C 5.027067 -0.151589 19.298982 -0.119338 C 1.379352 12.293472 0.994210 -0.135423 C 7.135536 8.493291 17.937110 -0.126527 C 6.973510 6.806039 16.366390 -0.120940 C 5.839329 15.305301 19.825456 -0.117907 C 7.590701 9.716077 18.628924 0.629444 C 6.788033 14.888403 18.950900 -0.109726 C 2.674494 12.345273 1.575072 -0.116531 C 0.264358 11.469838 20.467233 0.631382 C 5.167774 5.191842 17.134346 0.625647 C 6.046125 6.390014 17.262701 -0.114414 C 3.644517 12.586361 0.650479 -0.122048 C 4.826667 1.266051 17.138697 0.628491 C 7.766585 13.787242 19.107102 0.638816 C 1.406001 11.498810 21.394002 -0.126574 C 5.120872 12.613104 0.852801 0.620242 C 5.387362 0.224143 18.032833 -0.129393 C 3.241584 7.248699 8.832586 -0.351459 C 2.976160 8.476490 10.786197 -0.026498 C 3.340719 8.591061 9.363411 -0.161796 C 2.808805 6.345628 9.857253 0.626489 C 2.252373 6.927860 15.876899 -0.125219 C 10.356867 15.092819 13.333723 -0.119335 C 6.709152 3.669138 9.883359 -0.135376 C 1.805736 6.447939 14.695595 -0.126575 C 1.643710 8.135191 16.266316 -0.120897 C 0.509529 -0.364071 12.807249 -0.117907 C 2.260901 5.225153 14.003782 0.629480 C 1.458233 0.052827 13.681806 -0.109794 C 8.004294 3.617337 9.302497 -0.116476 C 5.594158 3.471392 12.165473 0.631408 C 10.497574 9.749388 15.498360 0.625624 C 0.716325 8.551216 15.370004 -0.114357 C 8.974317 3.376249 10.227090 -0.122038 C 10.156467 13.675179 15.494009 0.628469 C 2.436785 1.153988 13.525604 0.638874 C 6.735801 3.442420 11.238704 -0.126566 C 10.450672 3.349506 10.024767 0.620279 C 0.057562 14.717087 14.599872 -0.129332 C 2.088216 6.738009 19.710154 -0.351469 C 2.353640 7.965800 21.663765 -0.026479 C 1.989081 8.080371 20.240979 -0.161782 C 2.520995 5.834938 20.734821 0.626490 C 3.077427 7.438550 4.999330 -0.125248 C 5.632533 15.603509 2.456155 -0.119270 C 9.280248 3.158448 20.760927 -0.135346 C 3.524064 6.958629 3.818027 -0.126566 C 3.686090 8.645881 5.388747 -0.120934 C 4.820271 0.146619 1.929681 -0.117867 C 3.068899 5.735843 3.126213 0.629481 C 3.871567 0.563517 2.804237 -0.109773 C 7.985106 3.106647 20.180065 -0.116448 C 10.395242 3.982082 1.287904 0.631429 C 5.491826 10.260078 4.620791 0.625650 C 4.613475 9.061906 4.492436 -0.114364 C 7.015083 2.865559 21.104658 -0.122001 C 5.832933 14.185869 4.616440 0.628496 C 2.893015 1.664678 2.648035 0.638879 C 9.253599 3.953110 0.361135 -0.126564 C 5.538728 2.838816 20.902336 0.620274 C 5.272238 15.227777 3.722304 -0.129343 C 7.418016 8.203221 12.922551 -0.351459 C 7.683440 6.975430 10.968940 -0.026496 C 7.318881 6.860859 12.391726 -0.161794 C 7.850795 9.106292 11.897884 0.626481 C 8.407227 8.524060 5.878238 -0.125204 C 0.302733 0.359101 8.421414 -0.119301 C 3.950448 11.782782 11.871778 -0.135336 C 8.853864 9.003981 7.059542 -0.126550 C 9.015890 7.316729 5.488821 -0.120886 C 10.150071 15.815991 8.947888 -0.117879 C 8.398699 10.226767 7.751355 0.629484 C 9.201367 15.399093 8.073331 -0.109763 C 2.655306 11.834583 12.452640 -0.116465 C 5.065442 11.980528 9.589664 0.631416 C 0.162026 5.702532 6.256777 0.625650 C 9.943275 6.900704 6.385133 -0.114379 C 1.685283 12.075671 11.528047 -0.121999 C 0.503133 1.776741 6.261128 0.628500 C 8.222815 14.297932 8.229533 0.638876 C 3.923799 12.009500 10.516433 -0.126569 C 0.208928 12.102414 11.730370 0.620255 C 10.602038 0.734833 7.155265 -0.129353 S 5.914905 7.470194 18.584978 0.114596 S 6.724502 -0.691662 17.479600 0.157046 S 3.002596 11.754190 20.828151 0.178685 S 0.585105 7.471036 14.047727 0.114557 S 1.394702 15.632892 15.153106 0.157259 S 8.332396 3.187040 11.804555 0.178847 S 4.744695 7.981726 3.170159 0.114684 S 3.935098 16.143582 4.275537 0.157095 S 7.657004 3.697730 0.926986 0.178831 S 10.074495 7.980884 7.707410 0.114617 S 9.264898 -0.180972 6.602031 0.157289 S 2.327204 12.264880 9.950582 0.178878 N 7.926479 7.887252 21.687696 -0.361191 N 2.596679 7.053978 10.945009 -0.361169 N 2.733121 7.564668 0.067441 -0.361184 N 8.062921 8.397942 10.810128 -0.361206 O 7.179241 9.911735 19.794782 -0.577720 O 8.374182 10.447766 17.991498 -0.569087 O 5.815878 11.829910 21.604809 -0.554553 O 9.853734 10.999546 20.905381 -0.609320 O 4.203080 5.098614 17.927103 -0.590940 O 3.746849 1.865204 17.464589 -0.609194 O 0.473286 11.892214 19.295284 -0.542126 O 5.443858 1.480944 16.070302 -0.511707 O 8.320884 13.382956 18.069164 -0.562632 O 7.953128 13.341905 20.276875 -0.600255 O 5.519541 12.369129 2.014308 -0.559361 O 5.479034 4.403268 16.211493 -0.541685 O 7.899830 10.817265 1.093196 -0.566540 O 1.849441 5.029495 12.837924 -0.577761 O 3.044382 4.493464 14.641207 -0.569066 O 0.486078 3.111320 11.027896 -0.554546 O 4.523934 3.941684 11.727324 -0.609314 O 9.532880 9.842616 14.705602 -0.590934 O 9.076649 13.076026 15.168117 -0.609152 O 5.803086 3.049016 13.337422 -0.542012 O 0.114058 13.460286 16.562403 -0.511654 O 2.991084 1.558274 14.563541 -0.562562 O 2.623328 1.599325 12.355830 -0.600254 O 0.189741 3.593481 8.863260 -0.559321 O 0.149234 10.537962 16.421213 -0.541661 O 2.570030 5.145345 9.784373 -0.566596 O 3.480359 5.540185 1.960355 -0.577738 O 2.285418 5.004154 3.763639 -0.569084 O 4.843722 3.622010 0.150328 -0.554571 O 0.805866 4.452374 0.849756 -0.609307 O 6.456520 10.353306 3.828034 -0.590933 O 6.912751 13.586716 4.290548 -0.609195 O 10.186314 3.559706 2.459853 -0.542046 O 5.215742 13.970976 5.684835 -0.511720 O 2.338716 2.068964 3.685973 -0.562602 O 2.706472 2.110015 1.478262 -0.600216 O 5.140059 3.082791 19.740829 -0.559265 O 5.180566 11.048652 5.543644 -0.541686 O 2.759770 4.634655 20.661941 -0.566603 O 8.810159 10.422425 8.917213 -0.577760 O 7.615218 10.958456 7.113930 -0.569064 O 10.173522 12.340600 10.727241 -0.554596 O 6.135666 11.510236 10.027813 -0.609320 O 1.126720 5.609304 7.049535 -0.590957 O 1.582951 2.375894 6.587020 -0.609168 O 4.856514 12.402904 8.417715 -0.542036 O 10.545542 1.991634 5.192734 -0.511645 O 7.668516 13.893646 7.191596 -0.562552 O 8.036272 13.852595 9.399307 -0.600228 O 10.469859 11.858439 12.891877 -0.559275 O 10.510366 4.913958 5.333924 -0.541651 O 8.089570 10.306575 11.970764 -0.566572 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 Mn 7.397229 12.030710 2.927806 1.035500 152.405494 0.36827848E+04 0.13833000E+06 22.520488 19.336570 0.070656 1.819494 0.999995 53.605814 157.213208 0.428304 0.380727 -1.162114 0.026056 -0.017802 0.051989 0.060816 0.027933 0.049679 0.026242 0.131735 -0.195176 -0.085729 -0.034193 0.119922 25.359532 20.871722 -3.795004 -3.050582 26.394219 5.141885 28.812655 4.764906 2 Mn 7.832994 11.402337 21.199728 1.036140 166.710387 0.36418294E+04 0.13662297E+06 23.771718 19.154009 0.059081 1.810634 0.999989 54.206602 159.689691 0.432186 0.377773 -1.162562 -0.009529 -0.007487 -0.040533 0.042306 0.003790 0.067954 -0.009342 -0.017827 -0.115885 -0.087191 0.028889 0.058302 28.573132 35.214702 -2.352250 -7.549811 25.520583 -4.197713 24.984109 4.718876 3 Mn 9.819517 11.908674 17.674526 1.071490 161.799341 0.33413407E+04 0.12258486E+06 23.218306 18.247986 0.012185 1.811545 0.999848 52.522534 152.623430 0.446735 0.373715 -1.166614 0.025730 0.005019 -0.006197 0.026938 0.011398 0.042840 0.004578 0.054623 -0.242280 -0.092257 0.010911 0.081345 28.695406 21.630096 -1.402336 -6.217951 29.966168 -1.916354 34.489956 4.652471 4 Mn 2.067429 3.931900 7.949762 1.035584 152.410256 0.36829044E+04 0.13833488E+06 22.520044 19.336114 0.070980 1.819573 0.999995 53.609173 157.220543 0.428337 0.380697 -1.162144 0.026050 0.017887 -0.052071 0.060909 -0.027772 -0.049775 0.026345 0.131661 -0.194928 -0.085786 -0.034071 0.119858 25.359073 20.871196 3.794955 3.050500 26.393990 5.142037 28.812034 4.765011 5 Mn 2.503194 3.538893 11.432977 1.036495 166.683010 0.36410816E+04 0.13658660E+06 23.768243 19.151289 0.059478 1.810782 0.999989 54.203135 159.669664 0.432247 0.377743 -1.162596 -0.009520 0.007479 0.040489 0.042261 -0.003844 -0.067999 -0.009262 -0.017886 -0.115672 -0.087201 0.028890 0.058311 28.568844 35.209353 2.352012 7.548450 25.516917 -4.196875 24.980260 4.717964 6 Mn 4.489717 3.032556 14.958180 1.071365 161.813675 0.33417223E+04 0.12260232E+06 23.219460 18.248900 0.012231 1.811534 0.999848 52.525501 152.634036 0.446728 0.373710 -1.166619 0.025749 -0.005014 0.006233 0.026963 -0.011388 -0.042916 0.004579 0.054695 -0.242330 -0.092307 0.010890 0.081417 28.696808 21.630974 1.402152 6.218744 29.967838 -1.916785 34.491612 4.652804 7 Mn 3.262371 3.421210 18.827331 1.035473 152.420836 0.36832356E+04 0.13835117E+06 22.521768 19.337579 0.070763 1.819499 0.999995 53.609249 157.225672 0.428299 0.380720 -1.162120 -0.025976 0.017882 -0.052045 0.060854 0.027839 0.049727 0.026303 0.131721 -0.195064 -0.085770 -0.034126 0.119896 25.361028 20.872654 -3.795358 -3.050944 26.396145 5.142555 28.814287 4.764427 8 Mn 2.826606 4.049583 0.555409 1.036566 166.673585 0.36408371E+04 0.13657487E+06 23.767241 19.150546 0.059572 1.810820 0.999989 54.201630 159.662710 0.432259 0.377739 -1.162602 0.009523 0.007474 0.040460 0.042232 0.003847 0.067999 -0.009227 -0.017910 -0.115609 -0.087190 0.028890 0.058300 28.567559 35.207945 -2.351903 -7.548169 25.515556 -4.196492 24.979175 4.718093 9 Mn 0.840083 3.543246 4.080611 1.071373 161.811334 0.33416746E+04 0.12260034E+06 23.219425 18.248923 0.012181 1.811521 0.999848 52.525021 152.633355 0.446722 0.373716 -1.166612 -0.025745 -0.005019 0.006215 0.026956 0.011393 0.042868 0.004566 0.054627 -0.242347 -0.092290 0.010923 0.081367 28.696663 21.630982 -1.402357 -6.218413 29.967629 -1.916551 34.491379 4.652871 10 Mn 8.592171 11.520020 13.805375 1.035258 152.426325 0.36834259E+04 0.13836054E+06 22.522770 19.338485 0.070564 1.819445 0.999995 53.609051 157.227964 0.428274 0.380736 -1.162104 -0.026049 -0.017888 0.052082 0.060919 -0.027827 -0.049784 0.026289 0.131803 -0.194983 -0.085765 -0.034178 0.119944 25.362134 20.873568 3.795474 3.050856 26.397118 5.142589 28.815715 4.764118 11 Mn 8.156406 11.913027 10.322160 1.036566 166.670519 0.36407400E+04 0.13657038E+06 23.767048 19.150365 0.059509 1.810809 0.999989 54.200828 159.660089 0.432258 0.377742 -1.162599 0.009523 -0.007466 -0.040443 0.042214 -0.003850 -0.067994 -0.009219 -0.017910 -0.115545 -0.087174 0.028879 0.058294 28.567379 35.207914 2.351930 7.548143 25.515381 -4.196305 24.978843 4.717985 12 Mn 6.169883 12.419364 6.796957 1.071444 161.807766 0.33415716E+04 0.12259532E+06 23.218873 18.248463 0.012191 1.811534 0.999848 52.524395 152.629518 0.446735 0.373709 -1.166620 -0.025741 0.005016 -0.006253 0.026960 -0.011387 -0.042945 0.004578 0.054745 -0.242236 -0.092291 0.010851 0.081440 28.696042 21.630485 1.402081 6.218398 29.967006 -1.916774 34.490633 4.652612 13 H 7.939270 8.728808 2.780307 0.150823 0.922053 0.67173831E+01 0.64377927E+02 1.684799 1.603268 -1.240647 2.300586 0.993903 3.707847 10.934852 0.445375 1.434972 -0.675539 -0.016558 -0.011656 0.018405 0.027364 -0.000111 -0.004995 -0.004440 -0.005303 0.019195 -0.008025 -0.001828 0.009853 1.734980 1.727422 -0.095686 -0.486098 1.361138 0.041755 2.116381 0.000068 14 H 9.435878 8.996144 2.384363 0.142202 0.982414 0.74465317E+01 0.70825674E+02 1.563048 1.539494 -0.613917 2.587070 0.999994 3.129765 8.245669 0.539555 1.193530 -0.731378 0.024827 -0.005655 0.005173 0.025983 0.000333 0.003877 0.000045 0.010514 -0.020603 -0.007780 -0.001833 0.009613 1.564077 1.907131 0.148391 0.215005 1.333882 0.047898 1.451216 0.000444 15 H 7.561920 5.881915 21.628957 0.092106 1.146202 0.90319785E+01 0.91685680E+02 1.828539 1.769657 -1.004888 2.389217 0.996171 3.779352 10.869223 0.464046 1.300249 -0.703913 -0.029069 -0.023568 0.002738 0.037522 0.006433 0.000054 0.000675 0.009574 -0.038107 -0.012737 -0.001638 0.014375 1.835455 1.999916 0.484267 0.239447 1.959494 0.207827 1.546953 0.000193 16 H 9.058528 6.241106 21.276524 0.090653 1.011043 0.76841552E+01 0.73662596E+02 1.582353 1.553987 -0.585475 2.578632 0.999984 3.318924 8.778709 0.542157 1.178501 -0.733692 0.031538 -0.008648 -0.012758 0.035103 -0.002613 -0.008450 -0.003305 0.011702 -0.008843 -0.010526 -0.001579 0.012105 1.582387 1.790595 -0.171780 -0.372231 1.381707 0.132429 1.574859 0.000118 17 H 8.060790 6.774875 1.977542 0.104639 1.182189 0.96573522E+01 0.99405696E+02 1.852434 1.820928 -0.938127 2.418141 0.996849 3.717590 10.666659 0.462162 1.287535 -0.707652 -0.019367 -0.010508 0.014251 0.026241 0.002500 -0.000488 -0.004597 0.003665 0.018000 -0.007308 -0.000579 0.007888 1.842243 1.782649 0.326644 -0.256469 1.930047 -0.270080 1.814034 0.000025 18 H 9.573387 7.030897 1.612056 0.112500 0.932158 0.68308668E+01 0.63772674E+02 1.519272 1.481436 -0.548817 2.610977 0.999981 3.193601 8.417346 0.544535 1.204817 -0.727492 0.031679 -0.006794 0.003608 0.032600 -0.005800 0.003047 0.000259 0.013282 -0.011300 -0.007460 -0.003752 0.011213 1.534288 1.915371 -0.339104 0.076976 1.409935 -0.024936 1.277558 -0.000074 19 H 7.602427 8.216238 20.961074 0.296935 0.580050 0.35928386E+01 0.29601055E+02 1.258110 1.192664 -1.204116 2.392086 0.999282 2.832428 7.878466 0.500734 1.484669 -0.666317 -0.007730 0.005463 -0.019479 0.021657 -0.005385 -0.000186 0.006611 -0.014026 0.014547 -0.011535 -0.000538 0.012073 1.287877 1.096340 -0.092347 0.220700 1.175833 -0.252525 1.591458 -0.000061 20 H 8.232409 8.440866 16.246736 0.124340 0.972751 0.67376057E+01 0.64538955E+02 1.726153 1.594626 -1.300903 2.266979 0.993867 3.775846 11.086863 0.451800 1.415283 -0.678731 0.025562 0.016357 -0.017408 0.034986 0.006301 -0.005321 0.005723 0.001700 0.001025 -0.011627 0.005389 0.006239 1.799493 1.953254 0.420617 -0.464756 1.593807 -0.239933 1.851419 -0.000154 21 H 4.316072 0.228502 19.764542 0.119716 1.200339 0.89705773E+01 0.90756142E+02 1.885480 1.770557 -0.999553 2.410784 0.997211 3.544480 10.121448 0.461976 1.310481 -0.703704 -0.028093 0.010173 0.020921 0.036474 -0.004688 -0.008137 -0.004289 0.010063 0.018350 -0.012830 0.000375 0.012455 1.932210 2.034470 -0.375894 -0.367407 1.903445 0.226831 1.858714 0.000857 22 H 0.602267 12.125832 1.477174 0.120113 1.105536 0.80363064E+01 0.78516294E+02 1.727797 1.630767 -0.981770 2.414379 0.998430 3.383946 9.269314 0.505178 1.240962 -0.718653 -0.028154 -0.004062 0.021846 0.035866 0.003786 -0.002942 -0.004958 0.017794 0.036625 -0.016427 0.002204 0.014224 1.758032 2.218368 0.152324 -0.349414 1.418990 -0.056900 1.636739 0.001088 23 H 7.183504 6.348508 15.585380 0.137880 0.994134 0.70458028E+01 0.66985087E+02 1.651860 1.560577 -0.813886 2.512780 0.999661 3.243189 8.924677 0.497035 1.296198 -0.706912 0.010146 -0.020322 -0.031831 0.039104 0.002611 -0.007216 0.007416 -0.002916 0.023208 -0.012063 -0.001163 0.013226 1.682712 1.394219 0.006994 -0.199598 1.513864 0.292097 2.140052 -0.000100 24 H 5.739129 14.957008 20.682609 0.131132 0.924945 0.63547955E+01 0.59353040E+02 1.615930 1.511036 -0.855243 2.487017 0.999055 3.370377 9.438031 0.486727 1.347346 -0.694484 -0.003175 -0.014615 0.036509 0.039453 -0.007511 -0.004917 -0.006997 0.000249 0.034765 -0.015905 0.001585 0.014320 1.660405 1.316887 -0.008561 -0.144466 1.551385 -0.323519 2.112944 -0.000218 25 H 2.840783 12.226904 2.482261 0.141828 1.000701 0.71604992E+01 0.67814021E+02 1.615434 1.541207 -0.771473 2.534199 0.999805 3.099600 8.296667 0.519900 1.243969 -0.719872 0.007358 -0.001669 0.042050 0.042721 0.002529 -0.000195 -0.004952 0.020887 0.046216 -0.019142 0.002998 0.016144 1.632761 1.450465 0.000411 0.221809 1.338928 -0.068848 2.108890 -0.000011 26 H 2.609470 7.233802 8.097262 0.150857 0.921956 0.67165232E+01 0.64367871E+02 1.684712 1.603191 -1.240691 2.300592 0.993902 3.707641 10.934227 0.445373 1.435018 -0.675531 -0.016557 0.011662 -0.018413 0.027371 0.000110 0.004996 -0.004442 -0.005304 0.019198 -0.008027 -0.001829 0.009855 1.734888 1.727330 0.095677 0.486058 1.361076 0.041750 2.116259 0.000050 27 H 4.106078 6.966466 8.493205 0.142228 0.982374 0.74461551E+01 0.70821234E+02 1.563009 1.539457 -0.613927 2.587076 0.999994 3.129681 8.245412 0.539560 1.193533 -0.731377 0.024827 0.005662 -0.005182 0.025986 -0.000332 -0.003880 0.000045 0.010514 -0.020603 -0.007782 -0.001833 0.009615 1.564037 1.907076 -0.148384 -0.214998 1.333851 0.047896 1.451184 0.000393 28 H 2.232120 9.059315 11.003748 0.092135 1.146116 0.90311324E+01 0.91675070E+02 1.828460 1.769585 -1.004874 2.389240 0.996171 3.779184 10.868669 0.464050 1.300265 -0.703909 -0.029071 0.023572 -0.002737 0.037527 -0.006434 -0.000054 0.000676 0.009574 -0.038112 -0.012739 -0.001637 0.014376 1.835374 1.999825 -0.484232 -0.239428 1.959405 0.207810 1.546893 0.000150 29 H 3.728728 8.700124 11.356182 0.090684 1.011007 0.76838181E+01 0.73658638E+02 1.582320 1.553957 -0.585502 2.578630 0.999984 3.318849 8.778499 0.542160 1.178507 -0.733690 0.031539 0.008653 0.012759 0.035105 0.002615 0.008452 -0.003304 0.011703 -0.008841 -0.010527 -0.001580 0.012107 1.582354 1.790552 0.171774 0.372216 1.381684 0.132425 1.574827 0.000071 30 H 2.730990 9.187735 8.900027 0.104673 1.182060 0.96559958E+01 0.99388314E+02 1.852310 1.820810 -0.938074 2.418189 0.996850 3.717331 10.665757 0.462173 1.287549 -0.707650 -0.019366 0.010513 -0.014258 0.026246 -0.002502 0.000490 -0.004599 0.003662 0.018002 -0.007309 -0.000581 0.007890 1.842121 1.782533 -0.326612 0.256443 1.929912 -0.270054 1.813916 -0.000005 31 H 4.243587 8.931713 9.265513 0.112528 0.932107 0.68303899E+01 0.63767143E+02 1.519220 1.481387 -0.548837 2.610982 0.999981 3.193482 8.416976 0.544542 1.204822 -0.727491 0.031680 0.006799 -0.003614 0.032603 0.005801 -0.003048 0.000259 0.013283 -0.011298 -0.007462 -0.003752 0.011214 1.534235 1.915293 0.339085 -0.076973 1.409890 -0.024936 1.277520 -0.000108 32 H 2.272627 6.724992 11.671631 0.296947 0.580042 0.35927801E+01 0.29600508E+02 1.258107 1.192660 -1.204143 2.392077 0.999282 2.832421 7.878486 0.500730 1.484685 -0.666314 -0.007731 -0.005459 0.019482 0.021659 0.005386 0.000188 0.006607 -0.014020 0.014550 -0.011533 -0.000536 0.012069 1.287873 1.096337 0.092346 -0.220699 1.175829 -0.252524 1.591454 -0.000085 33 H 2.902609 6.500364 16.385969 0.124356 0.972703 0.67372080E+01 0.64534387E+02 1.726121 1.594597 -1.300860 2.267008 0.993867 3.775755 11.086639 0.451795 1.415316 -0.678725 0.025565 -0.016354 0.017412 0.034988 -0.006301 0.005320 0.005725 0.001700 0.001023 -0.011628 0.005391 0.006238 1.799459 1.953217 -0.420604 0.464747 1.593773 -0.239928 1.851387 -0.000152 34 H 9.645872 14.712728 12.868164 0.119731 1.200297 0.89701945E+01 0.90751357E+02 1.885441 1.770524 -0.999594 2.410775 0.997211 3.544405 10.121203 0.461979 1.310487 -0.703703 -0.028094 -0.010178 -0.020919 0.036476 0.004688 0.008136 -0.004286 0.010065 0.018346 -0.012829 0.000375 0.012454 1.932169 2.034425 0.375882 0.367391 1.903408 0.226822 1.858675 0.000774 35 H 5.932067 3.836778 9.400395 0.120143 1.105540 0.80363177E+01 0.78516345E+02 1.727786 1.630755 -0.981759 2.414388 0.998430 3.383924 9.269216 0.505186 1.240943 -0.718657 -0.028149 0.004066 -0.021850 0.035865 -0.003789 0.002939 -0.004959 0.017786 0.036635 -0.016426 0.002201 0.014225 1.758023 2.218357 -0.152323 0.349418 1.418980 -0.056900 1.636730 0.001006 36 H 1.853704 8.592722 17.047325 0.137931 0.993975 0.70443753E+01 0.66968072E+02 1.651685 1.560420 -0.813850 2.512829 0.999661 3.242843 8.923473 0.497060 1.296200 -0.706912 0.010145 0.020325 0.031838 0.039111 -0.002608 0.007214 0.007418 -0.002913 0.023205 -0.012060 -0.001166 0.013226 1.682529 1.394081 -0.006988 0.199564 1.513711 0.292055 2.139796 -0.000067 37 H 0.409329 -0.015778 11.950097 0.131125 0.925007 0.63553254E+01 0.59359183E+02 1.615989 1.511088 -0.855231 2.487006 0.999055 3.370531 9.438535 0.486724 1.347327 -0.694487 -0.003175 0.014607 -0.036509 0.039450 0.007514 0.004917 -0.006996 0.000251 0.034762 -0.015908 0.001589 0.014319 1.660469 1.316931 0.008563 0.144475 1.551442 -0.323536 2.113033 -0.000267 38 H 8.170583 3.735706 8.395307 0.141902 1.000537 0.71590067E+01 0.67796164E+02 1.615234 1.541027 -0.771472 2.534226 0.999805 3.099278 8.295502 0.519942 1.243939 -0.719879 0.007358 0.001671 -0.042054 0.042726 -0.002528 0.000197 -0.004952 0.020885 0.046219 -0.019141 0.002996 0.016145 1.632555 1.450291 -0.000411 -0.221763 1.338783 -0.068834 2.108591 -0.000064 39 H 2.720330 6.723112 18.974830 0.150854 0.921977 0.67167083E+01 0.64370030E+02 1.684729 1.603207 -1.240684 2.300590 0.993903 3.707680 10.934342 0.445374 1.435006 -0.675533 0.016559 0.011664 -0.018410 0.027371 -0.000111 -0.004995 -0.004443 -0.005303 0.019198 -0.008026 -0.001830 0.009856 1.734907 1.727351 -0.095678 -0.486066 1.361088 0.041751 2.116281 0.000043 40 H 1.223722 6.455776 19.370774 0.142232 0.982411 0.74465068E+01 0.70825357E+02 1.563036 1.539484 -0.613921 2.587069 0.999994 3.129753 8.245625 0.539561 1.193518 -0.731380 -0.024827 0.005667 -0.005179 0.025987 0.000329 0.003880 0.000042 0.010519 -0.020600 -0.007781 -0.001836 0.009616 1.564065 1.907114 0.148386 0.215003 1.333872 0.047897 1.451209 0.000387 41 H 3.097680 9.570005 0.126180 0.092129 1.146064 0.90305993E+01 0.91668313E+02 1.828415 1.769542 -1.004861 2.389257 0.996172 3.779053 10.868215 0.464052 1.300279 -0.703908 0.029070 0.023582 -0.002737 0.037532 0.006434 0.000056 0.000676 0.009574 -0.038115 -0.012740 -0.001637 0.014376 1.835329 1.999777 0.484218 0.239420 1.959355 0.207804 1.546854 0.000200 42 H 1.601072 9.210814 0.478613 0.090659 1.010985 0.76836100E+01 0.73656307E+02 1.582322 1.553957 -0.585543 2.578621 0.999984 3.318808 8.778434 0.542147 1.178540 -0.733684 -0.031544 0.008665 0.012758 0.035112 -0.002617 -0.008454 -0.003303 0.011706 -0.008849 -0.010529 -0.001581 0.012110 1.582356 1.790556 -0.171778 -0.372221 1.381685 0.132428 1.574828 0.000139 43 H 2.598810 8.677045 19.777595 0.104671 1.182009 0.96554545E+01 0.99381393E+02 1.852267 1.820769 -0.938059 2.418206 0.996850 3.717224 10.665393 0.462174 1.287562 -0.707648 0.019367 0.010521 -0.014254 0.026248 0.002502 -0.000491 -0.004599 0.003665 0.017998 -0.007310 -0.000580 0.007889 1.842077 1.782494 0.326605 -0.256437 1.929867 -0.270044 1.813869 -0.000006 44 H 1.086213 8.421023 20.143081 0.112522 0.932076 0.68301157E+01 0.63764087E+02 1.519208 1.481376 -0.548896 2.610968 0.999981 3.193416 8.416831 0.544533 1.204852 -0.727485 -0.031683 0.006808 -0.003610 0.032607 -0.005801 0.003048 0.000259 0.013283 -0.011301 -0.007462 -0.003753 0.011215 1.534222 1.915278 -0.339084 0.076971 1.409880 -0.024935 1.277509 -0.000095 45 H 3.057173 7.235682 0.794063 0.296938 0.580052 0.35928407E+01 0.29600987E+02 1.258095 1.192651 -1.204066 2.392105 0.999282 2.832403 7.878307 0.500747 1.484635 -0.666323 0.007732 -0.005458 0.019483 0.021660 -0.005386 -0.000186 0.006607 -0.014022 0.014552 -0.011534 -0.000535 0.012069 1.287861 1.096328 -0.092345 0.220696 1.175817 -0.252519 1.591438 -0.000052 46 H 2.427191 7.011054 5.508401 0.124342 0.972763 0.67376985E+01 0.64539991E+02 1.726157 1.594628 -1.300879 2.266987 0.993867 3.775857 11.086865 0.451804 1.415268 -0.678733 -0.025563 -0.016354 0.017409 0.034986 0.006302 -0.005321 0.005723 0.001698 0.001028 -0.011628 0.005390 0.006238 1.799498 1.953259 0.420619 -0.464762 1.593808 -0.239937 1.851426 -0.000120 47 H 6.343528 15.223418 1.990595 0.119754 1.200144 0.89687721E+01 0.90733675E+02 1.885320 1.770416 -0.999544 2.410831 0.997212 3.544128 10.120340 0.461979 1.310535 -0.703694 0.028095 -0.010187 -0.020930 0.036485 -0.004690 -0.008135 -0.004288 0.010071 0.018342 -0.012832 0.000378 0.012454 1.932042 2.034295 -0.375844 -0.367363 1.903276 0.226804 1.858556 0.000895 48 H 10.057333 3.326088 20.277963 0.120182 1.105431 0.80352608E+01 0.78502719E+02 1.727600 1.630590 -0.981595 2.414465 0.998431 3.383685 9.268090 0.505243 1.240854 -0.718676 0.028148 0.004066 -0.021849 0.035864 0.003787 -0.002940 -0.004957 0.017785 0.036629 -0.016424 0.002201 0.014223 1.757828 2.218081 0.152298 -0.349365 1.418846 -0.056891 1.636558 0.001016 49 H 3.476096 9.103412 6.169757 0.137899 0.994111 0.70455895E+01 0.66982555E+02 1.651833 1.560553 -0.813897 2.512780 0.999661 3.243132 8.924488 0.497040 1.296196 -0.706912 -0.010146 0.020323 0.031831 0.039105 0.002609 -0.007215 0.007415 -0.002916 0.023211 -0.012060 -0.001165 0.013226 1.682684 1.394197 0.006992 -0.199593 1.513841 0.292092 2.140015 -0.000023 50 H 4.920471 0.494912 1.072528 0.131153 0.924920 0.63545560E+01 0.59350036E+02 1.615876 1.510987 -0.855162 2.487056 0.999056 3.370274 9.437574 0.486746 1.347310 -0.694491 0.003173 0.014600 -0.036515 0.039453 -0.007511 -0.004916 -0.006996 0.000250 0.034757 -0.015904 0.001587 0.014317 1.660349 1.316846 -0.008558 -0.144461 1.551329 -0.323502 2.112871 -0.000214 51 H 7.818817 3.225016 19.272876 0.141918 1.000486 0.71585157E+01 0.67790166E+02 1.615161 1.540959 -0.771479 2.534230 0.999805 3.099163 8.295037 0.519962 1.243915 -0.719884 -0.007360 0.001670 -0.042056 0.042728 0.002528 -0.000196 -0.004951 0.020880 0.046222 -0.019139 0.002993 0.016146 1.632480 1.450223 0.000411 0.221746 1.338728 -0.068830 2.108488 -0.000113 52 H 8.050130 8.218118 13.657875 0.150872 0.921894 0.67159599E+01 0.64361179E+02 1.684646 1.603133 -1.240660 2.300620 0.993903 3.707487 10.933693 0.445377 1.435034 -0.675529 0.016556 -0.011660 0.018415 0.027371 0.000107 0.004994 -0.004442 -0.005308 0.019199 -0.008026 -0.001830 0.009855 1.734818 1.727262 0.095671 0.486027 1.361028 0.041747 2.116165 0.000024 53 H 6.553522 8.485454 13.261932 0.142243 0.982378 0.74461773E+01 0.70821399E+02 1.562998 1.539448 -0.613919 2.587077 0.999994 3.129680 8.245369 0.539569 1.193515 -0.731381 -0.024822 -0.005662 0.005187 0.025983 -0.000330 -0.003881 0.000046 0.010513 -0.020599 -0.007781 -0.001833 0.009614 1.564026 1.907057 -0.148381 -0.214998 1.333842 0.047896 1.451178 0.000342 54 H 8.427480 6.392605 10.751389 0.092118 1.146143 0.90313897E+01 0.91678297E+02 1.828487 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6.416013 6.520207 12.489624 0.112520 0.932111 0.68304319E+01 0.63767607E+02 1.519223 1.481391 -0.548836 2.610981 0.999981 3.193489 8.416988 0.544542 1.204821 -0.727491 -0.031680 -0.006801 0.003616 0.032602 0.005802 -0.003049 0.000259 0.013284 -0.011295 -0.007463 -0.003752 0.011215 1.534238 1.915297 0.339087 -0.076975 1.409893 -0.024937 1.277524 -0.000139 58 H 8.386973 8.726928 10.083506 0.296937 0.580065 0.35929629E+01 0.29602366E+02 1.258134 1.192686 -1.204134 2.392072 0.999282 2.832495 7.878717 0.500728 1.484672 -0.666316 0.007732 0.005460 -0.019482 0.021659 0.005387 0.000186 0.006607 -0.014023 0.014553 -0.011536 -0.000534 0.012070 1.287901 1.096359 0.092349 -0.220705 1.175855 -0.252530 1.591490 -0.000077 59 H 7.756991 8.951556 5.369168 0.124366 0.972693 0.67371162E+01 0.64533209E+02 1.726100 1.594579 -1.300855 2.267013 0.993868 3.775703 11.086417 0.451801 1.415303 -0.678727 -0.025560 0.016357 -0.017414 0.034987 -0.006299 0.005318 0.005724 0.001700 0.001023 -0.011625 0.005389 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1.020316 0.626455 19.884684 0.21948405E+03 0.44060701E+04 6.849490 5.321220 0.235407 2.172578 0.999768 20.709976 57.385646 0.630677 0.483783 -1.011901 -0.015845 0.038648 -0.010318 0.043025 0.001087 -0.025289 -0.014400 0.073516 -0.112663 -0.049888 -0.012343 0.062231 7.561990 4.256538 -1.694898 0.683474 10.948314 -0.178263 7.481118 0.007311 69 C 7.582173 8.013370 16.755807 -0.125276 35.332028 0.45594616E+03 0.10935907E+05 9.572350 7.268950 -0.173489 1.911572 0.999172 30.562326 91.126852 0.587630 0.434571 -1.044408 -0.014581 -0.020083 0.002008 0.024899 -0.004002 0.008734 -0.002690 0.001761 -0.051532 -0.019861 0.004855 0.015006 10.874581 9.751953 4.389352 -2.209136 11.451031 2.005739 11.420760 0.003882 70 C 5.027067 -0.151589 19.298982 -0.119338 33.939293 0.44074849E+03 0.10487214E+05 9.302875 7.117404 -0.058874 1.948773 0.999297 30.410109 90.453172 0.597246 0.431006 -1.046058 0.013838 -0.020471 0.002320 0.024818 0.012892 -0.002041 0.007364 0.013773 0.009387 -0.018683 0.005148 0.013534 10.789526 8.935765 -4.545955 -0.526057 12.700283 -2.535850 10.732528 0.003131 71 C 1.379352 12.293472 0.994210 -0.135423 32.949787 0.44488825E+03 0.10552582E+05 8.967282 7.052095 0.076916 1.983008 0.999685 30.252449 88.251622 0.616001 0.419196 -1.059129 0.022149 0.025032 0.009018 0.034619 0.003937 -0.001397 0.000118 0.006429 0.042126 -0.012123 -0.002030 0.014152 10.142034 15.028582 0.861253 2.232085 5.189374 -0.324796 10.208148 0.005306 72 C 7.135536 8.493291 17.937110 -0.126527 44.020413 0.53479418E+03 0.13147332E+05 10.738791 7.658212 -0.038743 1.956814 0.999287 29.815371 85.638361 0.605837 0.411244 -1.075150 -0.016801 -0.026937 -0.028061 0.042371 0.013553 -0.018040 -0.014492 0.001082 -0.019415 -0.020943 -0.010068 0.031012 12.853944 8.945986 4.858957 0.485305 16.062221 6.536620 13.553625 0.007367 73 C 6.973510 6.806039 16.366390 -0.120940 32.826817 0.42268690E+03 0.99088359E+04 8.970966 6.898177 0.100689 2.003044 0.999741 29.587948 86.101032 0.618901 0.422164 -1.056158 0.011940 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11.416440 7.708488 -0.083859 1.949980 0.999220 29.573933 85.260982 0.596806 0.417164 -1.070216 -0.029857 0.021087 0.000914 0.036564 0.003223 0.007197 -0.007170 -0.001610 0.069313 -0.017396 -0.008262 0.025658 15.073782 15.492979 -11.266853 -1.290433 20.475530 -0.704376 9.252836 0.004586 77 C 2.674494 12.345273 1.575072 -0.116531 31.892153 0.43109092E+03 0.10148862E+05 8.820915 6.985859 0.089107 1.998650 0.999676 29.621895 86.192975 0.612852 0.424524 -1.055399 -0.017512 0.026842 -0.006170 0.032638 -0.000347 0.003004 -0.002252 0.006476 0.025770 -0.007842 -0.001903 0.009745 9.934412 14.424097 0.961411 2.315270 5.172476 -0.194317 10.206662 0.001679 78 C 0.264358 11.469838 20.467233 0.631382 24.628131 0.24457330E+03 0.50546812E+04 7.873902 5.588666 -0.114446 2.018991 0.999443 22.390075 63.370536 0.618846 0.478893 -1.012409 -0.054839 0.005484 -0.030647 0.063061 -0.028994 -0.021079 0.039119 -0.131241 -0.094972 -0.063749 -0.037589 0.101337 9.537131 12.782152 0.854199 2.707110 5.115859 -1.516067 10.713381 0.021235 79 C 5.167774 5.191842 17.134346 0.625647 23.396596 0.24726610E+03 0.51342107E+04 7.650661 5.665037 -0.189612 1.997812 0.999153 22.559841 64.403466 0.606073 0.486712 -1.006381 -0.035758 -0.051664 0.003331 0.062920 -0.053860 0.042249 -0.055191 0.020353 0.045704 -0.067994 -0.033400 0.101393 8.844210 8.515866 3.025336 -1.711906 9.619095 1.446457 8.397668 0.019262 80 C 6.046125 6.390014 17.262701 -0.114414 44.834854 0.54148424E+03 0.13348835E+05 10.916844 7.717675 -0.093423 1.943474 0.999279 29.678598 85.272107 0.602324 0.412495 -1.074689 0.029061 0.031025 0.003362 0.042642 -0.010522 -0.012033 0.020190 -0.016201 0.010491 -0.017215 -0.014101 0.031316 13.298964 14.153320 9.017642 -1.623823 16.483550 0.402431 9.260022 0.006375 81 C 3.644517 12.586361 0.650479 -0.122048 44.765345 0.55821452E+03 0.13889572E+05 11.022739 7.899867 -0.070089 1.952496 0.999257 29.915555 86.825734 0.587149 0.419247 -1.068546 -0.035550 0.019260 0.008687 0.041355 -0.004971 0.007928 -0.006362 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35.588655 0.49901881E+03 0.11783044E+05 8.621727 6.904377 0.410401 2.201550 0.995275 26.987407 70.468099 0.724106 0.358231 -1.138796 -0.002464 -0.014477 -0.017335 0.022719 -0.020816 -0.029036 -0.011563 -0.116605 0.137256 -0.091608 0.036575 0.055033 9.826225 7.305865 -0.319954 2.298345 6.274594 -2.742507 15.898216 0.052901 202 O 5.215742 13.970976 5.684835 -0.511720 34.015082 0.48594807E+03 0.11429407E+05 8.470609 6.870984 0.290731 2.167205 0.995549 26.827068 70.532505 0.714814 0.364317 -1.130947 -0.001345 0.014238 -0.001350 0.014365 0.068554 -0.015707 0.012052 0.005461 0.109160 -0.089838 0.038685 0.051153 9.731469 6.514484 -0.715787 -0.367179 8.862253 -4.154039 13.817670 0.046027 203 O 2.338716 2.068964 3.685973 -0.562602 42.407333 0.56507372E+03 0.13784303E+05 9.799996 7.418431 0.178407 2.108081 0.996144 27.902273 74.411105 0.687505 0.365216 -1.131637 0.010877 -0.020798 -0.011741 0.026244 0.060150 -0.029969 0.037455 0.023883 0.002556 -0.087724 0.026817 0.060907 11.910812 11.419230 -5.300795 -5.880267 11.467335 4.042968 12.845872 0.049024 204 O 2.706472 2.110015 1.478262 -0.600216 34.896066 0.51456269E+03 0.12245616E+05 8.447566 6.971602 0.394367 2.169394 0.996532 28.021881 73.495843 0.726617 0.354208 -1.141829 -0.002203 -0.036394 0.043290 0.056599 0.052849 0.027696 -0.035598 0.027777 0.010822 -0.080604 0.027763 0.052841 9.501566 6.371264 -1.570974 0.661934 10.646430 -4.515890 11.487003 0.053150 205 O 5.140059 3.082791 19.740829 -0.559265 40.685452 0.61650016E+03 0.15365474E+05 9.446770 7.765630 0.041423 2.065841 0.994710 28.120823 75.733464 0.669949 0.366819 -1.130722 0.046600 -0.007917 0.007640 0.047882 -0.021873 0.029528 0.006973 -0.092464 0.109070 -0.077414 0.032958 0.044456 10.675811 9.785156 -1.375281 4.787134 7.148075 -1.573896 15.094202 0.051806 206 O 5.180566 11.048652 5.543644 -0.541686 35.919540 0.50773076E+03 0.12044638E+05 8.654518 6.967335 0.303805 2.160482 0.996462 27.151369 71.136437 0.720136 0.358535 -1.138187 -0.011210 -0.007294 -0.027743 0.030799 -0.062241 0.024611 0.009686 -0.045349 0.085189 -0.086225 0.032325 0.053899 9.884649 6.297640 1.138941 0.716219 11.501918 5.203980 11.854390 0.046434 207 O 2.759770 4.634655 20.661941 -0.566603 42.941956 0.60720638E+03 0.15061142E+05 9.752048 7.660205 -0.151471 2.008192 0.993208 27.940244 74.817072 0.681411 0.362390 -1.135316 0.021937 0.060006 0.029881 0.070533 -0.004041 -0.026226 0.000560 0.026917 -0.105890 -0.044418 0.003764 0.040654 11.024197 7.337442 -3.105080 -1.332570 16.914330 0.144074 8.820818 0.055141 208 O 8.810159 10.422425 8.917213 -0.577760 38.652883 0.56879108E+03 0.13891696E+05 9.139015 7.445692 0.127543 2.100789 0.993519 27.832095 74.163076 0.686144 0.365501 -1.131910 -0.001068 0.020609 -0.038477 0.043662 0.059640 -0.002266 -0.014889 0.012538 0.141377 -0.084232 0.029175 0.055056 10.280388 6.738619 0.024710 2.018789 8.020118 2.744304 16.082427 0.053639 209 O 7.615218 10.958456 7.113930 -0.569064 40.080889 0.56402423E+03 0.13740523E+05 9.308693 7.378811 0.183058 2.110158 0.995732 27.845947 74.004267 0.694535 0.361998 -1.135117 0.036555 -0.021128 0.017897 0.045859 0.030432 0.003746 -0.046416 0.047911 -0.123974 -0.075959 0.013040 0.062918 10.682374 10.678852 -5.486968 3.619105 12.350298 -2.666684 9.017973 0.047639 210 O 10.173522 12.340600 10.727241 -0.554596 42.842201 0.58493883E+03 0.14393680E+05 9.812443 7.548008 0.129165 2.094419 0.995610 27.930081 74.827356 0.681489 0.365246 -1.131535 0.036156 0.011217 -0.006637 0.038433 -0.000968 0.065731 0.001770 -0.101026 0.008928 -0.095782 0.046403 0.049379 11.595062 15.413218 -0.294065 6.628763 6.989958 -0.993111 12.382011 0.035188 211 O 6.135666 11.510236 10.027813 -0.609320 44.083316 0.62224325E+03 0.15533429E+05 9.940367 7.729038 0.167453 2.087545 0.996668 28.797982 77.437033 0.681517 0.360016 -1.136844 -0.043917 0.006059 -0.033449 0.055536 -0.022524 0.029495 0.021950 -0.029824 -0.172880 -0.075059 0.018910 0.056149 11.819893 21.011383 -2.470514 1.794649 7.039607 -0.995221 7.408688 0.046827 212 O 1.126720 5.609304 7.049535 -0.590957 41.792253 0.64487861E+03 0.16233421E+05 9.574321 7.905933 0.071775 2.071773 0.993226 28.444514 76.659552 0.669444 0.363462 -1.134804 -0.041194 0.003488 -0.029078 0.050543 0.032592 0.014501 -0.044139 0.063100 0.042584 -0.076205 0.034653 0.041552 10.655926 11.218330 -1.608042 4.552921 8.592980 -2.379482 12.156468 0.052524 213 O 1.582951 2.375894 6.587020 -0.609168 38.595351 0.61429337E+03 0.15330456E+05 9.162110 7.733931 0.104623 2.065005 0.995274 29.201443 79.262823 0.672157 0.365137 -1.129533 -0.025857 -0.060925 -0.042703 0.078765 0.013142 -0.016429 0.061718 0.040315 -0.138437 -0.091300 0.043812 0.047488 10.223902 9.815762 3.729556 0.427074 11.390188 1.933578 9.465757 0.061093 214 O 4.856514 12.402904 8.417715 -0.542036 35.588911 0.49902124E+03 0.11783126E+05 8.621809 6.904426 0.410278 2.201512 0.995274 26.987382 70.468292 0.724098 0.358234 -1.138793 -0.002469 0.014470 0.017319 0.022703 0.020815 0.029043 -0.011567 -0.116591 0.137281 -0.091608 0.036566 0.055043 9.826340 7.305927 0.319960 -2.298372 6.274655 -2.742557 15.898440 0.052816 215 O 10.545542 1.991634 5.192734 -0.511645 34.011114 0.48588162E+03 0.11427430E+05 8.469893 6.870469 0.290784 2.167244 0.995550 26.825638 70.526999 0.714849 0.364312 -1.130953 -0.001316 -0.014243 0.001297 0.014363 -0.068556 0.015718 0.012064 0.005450 0.109161 -0.089845 0.038691 0.051154 9.730558 6.513968 0.715621 0.367292 8.861317 -4.153477 13.816389 0.046074 216 O 7.668516 13.893646 7.191596 -0.562552 42.405143 0.56504000E+03 0.13783259E+05 9.799623 7.418180 0.178371 2.108079 0.996144 27.901654 74.408582 0.687522 0.365214 -1.131641 0.010880 0.020798 0.011716 0.026233 -0.060163 0.029968 0.037461 0.023892 0.002586 -0.087740 0.026824 0.060915 11.910319 11.418801 5.300489 5.880057 11.466747 4.042789 12.845411 0.048978 217 O 8.036272 13.852595 9.399307 -0.600228 34.896559 0.51457274E+03 0.12245912E+05 8.447614 6.971648 0.394297 2.169361 0.996533 28.022286 73.497026 0.726618 0.354206 -1.141831 -0.002196 0.036374 -0.043299 0.056592 -0.052850 -0.027702 -0.035606 0.027794 0.010828 -0.080615 0.027772 0.052843 9.501619 6.371324 1.571006 -0.661938 10.646521 -4.515906 11.487012 0.052939 218 O 10.469859 11.858439 12.891877 -0.559275 40.685683 0.61650200E+03 0.15365537E+05 9.446814 7.765643 0.041409 2.065835 0.994711 28.120874 75.733738 0.669948 0.366819 -1.130722 0.046579 0.007914 -0.007647 0.047861 0.021871 -0.029531 0.006972 -0.092459 0.109070 -0.077412 0.032955 0.044457 10.675889 9.785230 1.375299 -4.787204 7.148107 -1.573927 15.094330 0.051733 219 O 10.510366 4.913958 5.333924 -0.541651 35.918903 0.50771939E+03 0.12044302E+05 8.654409 6.967251 0.303800 2.160482 0.996463 27.151155 71.135676 0.720141 0.358534 -1.138187 -0.011186 0.007314 0.027690 0.030746 0.062246 -0.024598 0.009685 -0.045347 0.085215 -0.086227 0.032332 0.053896 9.884514 6.297561 -1.138907 -0.716198 11.501707 5.203907 11.854274 0.046428 220 O 8.089570 10.306575 11.970764 -0.566572 42.938998 0.60715399E+03 0.15059488E+05 9.751559 7.659834 -0.151432 2.008225 0.993207 27.939121 74.812705 0.681434 0.362386 -1.135321 0.021939 -0.059992 -0.029863 0.070513 0.004040 0.026218 0.000563 0.026895 -0.105885 -0.044413 0.003773 0.040640 11.023635 7.337068 3.104904 1.332464 16.913533 0.144115 8.820304 0.055075 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 59.887144 The total net atomic charge of the unit cell is 0.000000 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= 104086 The rms potential error without charges in kcal/mol is= 9.37206 The rms potential error with partial charges in kcal/mol is= 1.41313 The RRMSE value at monopole order= 0.15078 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.41218 The RRMSE value at monopole order with cloud penetration is= 0.15068 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.85544 The RRMSE value at dipole order= 0.09128 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.85381 The RRMSE value at dipole order with cloud penetration= 0.09110 ****************************************************** 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.