112 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.740500 0.000000 0.000000 }, { -1.494637 12.652526 0.000000 }, { 5.734824 6.226838 10.847217 }] Mn 8.177301 5.447626 8.135413 1.072573 Mn 8.803386 13.431738 2.711804 1.072557 Mn 9.237662 3.113419 5.423609 1.073080 Mn 0.000000 0.000000 0.000000 1.069279 H 9.791725 8.640826 6.304403 0.120294 H 10.153436 10.615845 5.204495 0.112623 H 11.000272 8.606178 1.871145 0.090751 H 10.564844 6.633266 2.948274 0.103593 H 7.031783 15.818335 10.612917 0.140776 H 1.200129 7.358396 0.310230 0.129316 H 15.901296 13.504072 10.004388 0.130654 H 16.041404 15.723619 9.489145 0.128920 H 11.159062 7.425514 9.966423 0.119426 H 7.343188 1.789589 0.219114 0.111487 H 5.248061 2.394825 3.552464 0.091078 H 3.339851 1.730951 2.475335 0.102280 H 5.870278 5.526639 5.657908 0.141145 H 3.663955 5.168502 5.113378 0.129377 H 2.531480 14.063414 6.266437 0.127259 H 4.719266 14.462939 6.781680 0.128783 H 7.188962 10.238538 4.542814 0.120298 H 6.827251 8.263519 5.642722 0.112633 H 5.980415 10.273186 8.976072 0.090754 H 6.415843 12.246098 7.898943 0.103598 H 9.948904 3.061029 0.234300 0.140767 H 15.780558 11.520968 10.536987 0.129269 H 1.079391 5.375292 0.842829 0.130659 H 0.939283 3.155745 1.358072 0.128918 H 5.821625 11.453850 0.880794 0.119431 H 9.637499 17.089775 10.628103 0.111501 H 11.732626 16.484539 7.294753 0.091082 H 13.640836 17.148413 8.371882 0.102289 H 11.110409 13.352725 5.189309 0.141137 H 13.316732 13.710862 5.733839 0.129332 H 14.449207 4.815950 4.580780 0.127271 H 12.261421 4.416425 4.065537 0.128781 C 9.761275 6.156212 5.438795 0.597121 C 10.121870 7.427868 4.740234 -0.021517 C 10.018532 8.629477 5.402999 -0.102124 C 10.245495 9.811544 4.746742 -0.110539 C 10.614536 9.823250 3.400603 -0.016978 C 10.738528 8.621403 2.763871 -0.122166 C 10.776910 11.130671 2.665161 0.609634 C 10.487716 7.435619 3.411450 -0.122996 C 6.242116 15.342508 10.484920 -0.004294 C 0.441367 7.774613 -0.029287 -0.157873 C 5.026359 13.261425 10.663899 0.085783 C 16.705279 13.951322 10.144317 -0.174449 C 4.048849 15.285310 9.823240 -0.025376 C 2.960355 0.876959 -0.015186 0.597964 C 4.180929 1.384249 0.683375 -0.021985 C 5.386362 1.422588 0.020610 -0.100556 C 6.533642 1.786659 0.676866 -0.109867 C 6.501977 2.154529 2.023006 -0.018415 C 5.293885 2.136672 2.659738 -0.121696 C 7.781323 2.469162 2.758447 0.611110 C 4.145711 1.748482 2.012159 -0.122008 C 5.490376 4.686603 5.785906 -0.004613 C 4.166312 4.463808 5.452896 -0.161345 C 3.566287 3.235101 5.606926 0.086321 C 2.881322 14.914314 6.126508 -0.167864 C 4.196238 15.154299 6.447586 -0.029330 C 7.219412 12.723152 5.408422 0.597122 C 6.858817 11.451496 6.106983 -0.021516 C 6.962155 10.249887 5.444218 -0.102122 C 6.735192 9.067820 6.100475 -0.110525 C 6.366151 9.056114 7.446614 -0.016971 C 6.242159 10.257961 8.083346 -0.122161 C 6.203777 7.748693 8.182056 0.609641 C 6.492971 11.443745 7.435767 -0.122989 C 10.738571 3.536856 0.362297 -0.004296 C 10.804496 4.877913 0.029287 -0.157854 C 11.954328 5.617939 0.183318 0.085777 C 0.275408 4.928042 0.702900 -0.174458 C 0.191338 3.594054 1.023977 -0.025374 C 8.285508 11.775567 0.015186 0.597968 C 12.799758 17.495115 10.163842 -0.021981 C 5.859501 11.229938 -0.020610 -0.100543 C 10.447045 17.092705 10.170351 -0.109846 C 10.478710 16.724835 8.824211 -0.018404 C 11.686802 16.742692 8.187479 -0.121681 C 9.199364 16.410202 8.088770 0.611118 C 12.834976 17.130882 8.835058 -0.121994 C 11.490311 14.192761 5.061311 -0.004617 C 12.814375 14.415556 5.394321 -0.161327 C 14.909037 2.991737 5.240291 0.086316 C 14.099365 3.965050 4.720709 -0.167875 C 12.784449 3.725065 4.399631 -0.029330 N 5.170873 15.948136 9.979440 0.367895 N 6.217495 3.693807 6.291386 0.366936 N 11.809814 2.931228 0.867777 0.367893 N 10.763192 15.185557 4.555831 0.366932 O 9.464673 6.234128 6.669954 -0.574067 O 9.764950 5.090747 4.761928 -0.574467 O 5.236863 17.232515 9.618227 -0.510741 O 10.421701 12.173395 3.269351 -0.599815 O 11.254676 11.088771 1.507763 -0.570389 O 8.807349 6.818380 9.600872 -0.574056 O 1.901818 0.755617 0.661680 -0.574465 O 7.485264 3.910018 6.652598 -0.509812 O 8.858516 2.238730 2.154257 -0.599856 O 7.683668 2.938716 3.915845 -0.570666 O 7.516014 12.645236 4.177263 -0.574058 O 7.215737 13.788617 6.085289 -0.574467 O 11.743824 1.646849 1.228990 -0.510738 O 6.558986 6.705969 7.577866 -0.599824 O 5.726011 7.790593 9.339454 -0.570388 O 8.173338 12.060984 1.246345 -0.574046 O 15.078869 18.123747 10.185537 -0.574463 O 9.495423 14.969346 4.194619 -0.509806 O 8.122171 16.640634 8.692960 -0.599863 O 9.297019 15.940648 6.931372 -0.570662 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 8.177301 5.447626 8.135413 1.072573 116.235754 0.23876163E+04 0.81771449E+05 20.826869 17.117171 0.062749 1.813098 0.999994 53.962651 159.228635 0.388632 0.460183 -1.090736 0.030136 0.033863 -0.000499 0.045333 0.020989 0.023285 -0.021241 -0.002441 -0.095646 -0.052729 0.015756 0.036972 25.144690 23.814083 -1.089827 -3.301466 23.553149 2.930730 28.066839 4.543512 2 Mn 8.803386 13.431738 2.711804 1.072557 116.235288 0.23876098E+04 0.81771265E+05 20.826925 17.117237 0.062712 1.813087 0.999994 53.962520 159.228880 0.388627 0.460188 -1.090732 -0.030135 -0.033861 0.000499 0.045331 0.020987 0.023284 -0.021237 -0.002442 -0.095634 -0.052723 0.015755 0.036968 25.144738 23.814158 -1.089895 -3.301450 23.553188 2.930702 28.066869 4.543540 3 Mn 9.237662 3.113419 5.423609 1.073080 121.731019 0.26274917E+04 0.91737687E+05 21.220909 17.706050 0.060376 1.821801 0.999382 53.272743 156.315921 0.392072 0.447438 -1.103555 -0.000001 -0.000001 -0.000002 0.000002 -0.012323 -0.026946 -0.010093 0.026120 0.119813 -0.043114 -0.009305 0.052420 25.904814 26.538657 1.960639 2.118527 28.944600 5.946717 22.231184 4.611711 4 Mn 0.000000 0.000000 0.000000 1.069279 121.874155 0.26315640E+04 0.91923747E+05 21.241787 17.722981 0.057541 1.820388 0.999366 53.362140 156.661810 0.391743 0.447601 -1.103355 -0.000001 -0.000001 0.000003 0.000004 -0.016952 0.006797 0.029004 -0.015858 0.122582 -0.045118 -0.008476 0.053594 25.930363 28.473417 2.180889 -5.669777 27.054578 -2.804704 22.263092 -4.581390 5 H 9.791725 8.640826 6.304403 0.120294 1.110818 0.81687709E+01 0.80147558E+02 1.737371 1.646224 -0.997579 2.410844 0.998140 3.381333 9.285549 0.501788 1.244092 -0.718110 -0.009314 0.003516 0.039260 0.040503 -0.000539 -0.004569 0.008709 -0.015346 0.043836 -0.015712 -0.003584 0.019296 1.771105 1.456572 0.007162 -0.274565 1.555401 -0.120866 2.301343 -0.000177 6 H 10.153436 10.615845 5.204495 0.112623 1.126765 0.82441138E+01 0.80857664E+02 1.733585 1.637465 -0.959546 2.421024 0.998402 3.391240 9.230669 0.512032 1.219640 -0.723601 -0.007524 0.031454 0.020707 0.038403 0.000563 -0.004858 0.010039 -0.020275 0.028519 -0.016155 -0.001898 0.018053 1.770367 1.399580 -0.040291 -0.094713 2.304004 0.267049 1.607519 -0.000103 7 H 11.000272 8.606178 1.871145 0.090751 1.139787 0.81932187E+01 0.81698731E+02 1.837001 1.693758 -1.511028 2.137363 0.992236 4.063442 11.831003 0.467806 1.313045 -0.697640 0.007451 0.001284 -0.029180 0.030144 0.000666 -0.005317 0.000757 -0.012428 0.016863 -0.010804 0.003390 0.007414 1.913949 1.458669 -0.027726 -0.439954 1.631342 -0.010796 2.651835 0.000170 8 H 10.564844 6.633266 2.948274 0.103593 1.131956 0.82797742E+01 0.82092591E+02 1.788536 1.676444 -1.210635 2.293781 0.995602 3.695112 10.440108 0.485322 1.272891 -0.708957 -0.000278 -0.030156 -0.017660 0.034947 -0.001292 -0.002358 0.005367 -0.016354 0.014519 -0.010965 -0.000022 0.010987 1.835811 1.377433 -0.131992 -0.156079 2.338754 0.331852 1.791245 -0.000010 9 H 7.031783 15.818335 10.612917 0.140776 1.044789 0.72674863E+01 0.69442075E+02 1.691104 1.568052 -0.932580 2.457506 0.999136 3.240564 8.861474 0.505242 1.268726 -0.712630 0.042571 0.020890 0.008778 0.048226 -0.000039 0.014978 0.001541 0.004660 -0.043377 -0.021722 0.004940 0.016782 1.763119 2.147310 0.522724 -0.029709 1.758545 -0.035490 1.383501 -0.000095 10 H 1.200129 7.358396 0.310230 0.129316 0.981801 0.69660778E+01 0.64779481E+02 1.518563 1.457792 -0.798542 2.511750 0.999714 3.030196 7.744161 0.575736 1.144020 -0.743512 0.030651 -0.016398 0.011259 0.036540 0.000312 0.006872 -0.004169 0.009416 -0.036623 -0.015123 0.002355 0.012768 1.527230 1.626451 -0.222724 0.168699 1.634961 -0.182586 1.320277 -0.000028 11 H 15.901296 13.504072 10.004388 0.130654 0.989637 0.71709915E+01 0.67437070E+02 1.552222 1.500121 -0.793364 2.513187 0.999741 3.083221 8.027316 0.553454 1.176806 -0.735356 -0.031320 -0.016748 -0.002898 0.035635 0.002930 0.006766 -0.002497 0.007986 -0.037897 -0.015067 0.002437 0.012630 1.551345 1.677407 0.225728 0.090734 1.656330 -0.041234 1.320297 0.000108 12 H 16.041404 15.723619 9.489145 0.128920 1.007809 0.71708386E+01 0.69236392E+02 1.729431 1.616270 -1.113613 2.365460 0.996847 3.550373 10.208325 0.464358 1.366121 -0.690008 -0.040670 0.018625 -0.010881 0.046036 0.004184 0.008013 -0.008827 0.016538 -0.040593 -0.020498 0.003163 0.017334 1.803895 2.049865 -0.471814 0.286930 1.777625 -0.189295 1.584194 0.000210 13 H 11.159062 7.425514 9.966423 0.119426 1.108321 0.81409984E+01 0.79753003E+02 1.729327 1.639109 -0.975388 2.419257 0.998422 3.377145 9.246460 0.505205 1.237569 -0.719542 0.004744 -0.009167 -0.039462 0.040789 0.001199 -0.008984 0.003583 0.015131 0.044345 -0.015759 -0.003516 0.019274 1.762707 1.545602 0.018273 0.087076 1.453637 0.284612 2.288881 -0.000132 14 H 7.343188 1.789589 0.219114 0.111487 1.127407 0.82480511E+01 0.80889016E+02 1.732695 1.636622 -0.951428 2.424506 0.998520 3.392357 9.226988 0.512851 1.217801 -0.724025 0.032172 -0.003609 -0.021054 0.038618 0.002599 -0.010674 0.003736 0.020047 0.028703 -0.016342 -0.002001 0.018343 1.769460 2.299520 0.066057 -0.276249 1.401984 0.062706 1.606876 -0.000141 15 H 5.248061 2.394825 3.552464 0.091078 1.141388 0.82124538E+01 0.82014306E+02 1.845887 1.701151 -1.526488 2.131745 0.992022 4.077524 11.916888 0.464136 1.321430 -0.695887 0.000717 0.007968 0.028938 0.030024 0.002095 -0.001398 0.005034 0.011861 0.016932 -0.010761 0.003404 0.007356 1.923666 1.642754 -0.006960 -0.041323 1.460601 0.441747 2.667645 0.000109 16 H 3.339851 1.730951 2.475335 0.102280 1.137429 0.83251938E+01 0.82618541E+02 1.790382 1.677974 -1.197475 2.298117 0.995717 3.702251 10.449632 0.486649 1.268257 -0.709924 -0.030354 -0.003775 0.017786 0.035383 0.000324 -0.005671 0.001291 0.017182 0.014980 -0.011230 -0.000029 0.011259 1.837748 2.359430 -0.016421 -0.348755 1.360879 0.116219 1.792936 0.000122 17 H 5.870278 5.526639 5.657908 0.141145 1.043392 0.72556472E+01 0.69314847E+02 1.691369 1.568146 -0.938961 2.455746 0.999158 3.238072 8.859665 0.504461 1.270949 -0.712173 0.015413 0.044333 -0.008685 0.047733 -0.000744 0.000214 -0.014879 -0.004528 -0.042183 -0.021299 0.004718 0.016581 1.763496 1.642409 0.463442 0.031762 2.264512 0.033661 1.383566 0.000023 18 H 3.663955 5.168502 5.113378 0.129377 0.980276 0.69530655E+01 0.64624081E+02 1.516338 1.455914 -0.794670 2.513235 0.999719 3.029549 7.738813 0.576450 1.143212 -0.743691 -0.019946 0.028582 -0.011211 0.036612 -0.000748 0.004953 -0.006255 -0.009010 -0.036855 -0.015158 0.002542 0.012616 1.524946 1.684210 -0.214520 0.200426 1.572033 -0.145446 1.318594 -0.000090 19 H 2.531480 14.063414 6.266437 0.127259 0.997438 0.72384679E+01 0.68208891E+02 1.557953 1.505190 -0.794710 2.510832 0.999719 3.096824 8.062241 0.553789 1.173727 -0.736078 -0.013488 -0.034056 0.003355 0.036783 0.001794 0.003397 -0.006359 -0.009438 -0.038157 -0.015142 0.002392 0.012750 1.557124 1.609877 0.218919 0.051729 1.737199 -0.085927 1.324296 -0.000068 20 H 4.719266 14.462939 6.781680 0.128783 1.006958 0.71667723E+01 0.69197938E+02 1.729580 1.616716 -1.122929 2.361647 0.996713 3.551870 10.217810 0.463833 1.367650 -0.689709 0.023199 -0.038329 0.011022 0.046139 0.002167 0.009539 -0.006835 -0.017703 -0.040679 -0.020323 0.003171 0.017152 1.803909 1.891369 -0.489825 0.221325 1.935850 -0.262316 1.584510 0.000201 21 H 7.188962 10.238538 4.542814 0.120298 1.110813 0.81686848E+01 0.80146093E+02 1.737326 1.646184 -0.997595 2.410837 0.998139 3.381291 9.285243 0.501811 1.244044 -0.718120 0.009315 -0.003516 -0.039260 0.040503 -0.000538 -0.004569 0.008709 -0.015345 0.043836 -0.015711 -0.003585 0.019296 1.771057 1.456538 0.007161 -0.274554 1.555358 -0.120857 2.301274 -0.000176 22 H 6.827251 8.263519 5.642722 0.112633 1.126732 0.82437448E+01 0.80852446E+02 1.733482 1.637374 -0.959546 2.421022 0.998402 3.391145 9.230060 0.512077 1.219558 -0.723619 0.007525 -0.031454 -0.020707 0.038402 0.000563 -0.004857 0.010039 -0.020273 0.028522 -0.016154 -0.001899 0.018053 1.770260 1.399507 -0.040288 -0.094704 2.303846 0.267029 1.607426 -0.000102 23 H 5.980415 10.273186 8.976072 0.090754 1.139783 0.81931882E+01 0.81698370E+02 1.836999 1.693756 -1.511033 2.137362 0.992236 4.063435 11.830988 0.467806 1.313047 -0.697639 -0.007451 -0.001284 0.029180 0.030144 0.000666 -0.005317 0.000757 -0.012428 0.016862 -0.010804 0.003390 0.007414 1.913946 1.458669 -0.027726 -0.439955 1.631340 -0.010797 2.651829 0.000171 24 H 6.415843 12.246098 7.898943 0.103598 1.131968 0.82798695E+01 0.82093641E+02 1.788533 1.676442 -1.210643 2.293775 0.995602 3.695118 10.440077 0.485328 1.272873 -0.708960 0.000277 0.030155 0.017659 0.034946 -0.001292 -0.002358 0.005367 -0.016353 0.014519 -0.010964 -0.000022 0.010987 1.835807 1.377432 -0.131992 -0.156079 2.338749 0.331851 1.791241 -0.000010 25 H 9.948904 3.061029 0.234300 0.140767 1.044807 0.72676828E+01 0.69444903E+02 1.691177 1.568116 -0.932591 2.457503 0.999136 3.240629 8.861913 0.505208 1.268795 -0.712615 -0.042573 -0.020889 -0.008777 0.048227 -0.000039 0.014977 0.001542 0.004661 -0.043381 -0.021722 0.004940 0.016782 1.763198 2.147413 0.522760 -0.029713 1.758628 -0.035495 1.383553 -0.000095 26 H 15.780558 11.520968 10.536987 0.129269 0.981945 0.69674563E+01 0.64796401E+02 1.518819 1.458023 -0.798612 2.511717 0.999714 3.030420 7.745328 0.575630 1.144158 -0.743479 -0.030653 0.016399 -0.011258 0.036541 0.000312 0.006870 -0.004170 0.009411 -0.036623 -0.015123 0.002358 0.012765 1.527491 1.626738 -0.222788 0.168747 1.635256 -0.182639 1.320479 -0.000028 27 H 1.079391 5.375292 0.842829 0.130659 0.989622 0.71708168E+01 0.67434646E+02 1.552165 1.500069 -0.793366 2.513183 0.999741 3.083187 8.027037 0.553486 1.176753 -0.735368 0.031319 0.016747 0.002898 0.035634 0.002931 0.006767 -0.002497 0.007987 -0.037900 -0.015068 0.002437 0.012631 1.551287 1.677346 0.225713 0.090729 1.656259 -0.041230 1.320255 0.000108 28 H 0.939283 3.155745 1.358072 0.128918 1.007803 0.71707723E+01 0.69235573E+02 1.729423 1.616262 -1.113607 2.365464 0.996847 3.550356 10.208254 0.464359 1.366120 -0.690008 0.040670 -0.018625 0.010881 0.046037 0.004184 0.008013 -0.008827 0.016538 -0.040593 -0.020497 0.003163 0.017334 1.803888 2.049860 -0.471813 0.286930 1.777616 -0.189294 1.584187 0.000210 29 H 5.821625 11.453850 0.880794 0.119431 1.108312 0.81408677E+01 0.79750969E+02 1.729275 1.639062 -0.975409 2.419248 0.998422 3.377090 9.246101 0.505230 1.237518 -0.719553 -0.004744 0.009169 0.039462 0.040790 0.001199 -0.008984 0.003583 0.015130 0.044345 -0.015758 -0.003516 0.019274 1.762652 1.545553 0.018270 0.087068 1.453597 0.284599 2.288805 -0.000132 30 H 9.637499 17.089775 10.628103 0.111501 1.127367 0.82476068E+01 0.80882821E+02 1.732579 1.636519 -0.951428 2.424505 0.998520 3.392243 9.226294 0.512900 1.217714 -0.724045 -0.032172 0.003611 0.021054 0.038618 0.002599 -0.010674 0.003733 0.020045 0.028706 -0.016341 -0.002002 0.018343 1.769339 2.299343 0.066049 -0.276226 1.401901 0.062698 1.606772 -0.000140 31 H 11.732626 16.484539 7.294753 0.091082 1.141397 0.82125295E+01 0.82015220E+02 1.845892 1.701155 -1.526511 2.131734 0.992022 4.077536 11.916920 0.464137 1.321424 -0.695888 -0.000718 -0.007968 -0.028938 0.030024 0.002096 -0.001398 0.005034 0.011861 0.016931 -0.010761 0.003405 0.007356 1.923672 1.642756 -0.006961 -0.041323 1.460605 0.441752 2.667654 0.000109 32 H 13.640836 17.148413 8.371882 0.102289 1.137445 0.83253170E+01 0.82619889E+02 1.790376 1.677969 -1.197496 2.298105 0.995716 3.702258 10.449585 0.486658 1.268232 -0.709929 0.030353 0.003774 -0.017785 0.035382 0.000323 -0.005670 0.001291 0.017181 0.014979 -0.011229 -0.000029 0.011258 1.837742 2.359421 -0.016422 -0.348754 1.360876 0.116219 1.792930 0.000123 33 H 11.110409 13.352725 5.189309 0.141137 1.043410 0.72558349E+01 0.69317505E+02 1.691434 1.568203 -0.938974 2.455742 0.999158 3.238133 8.860061 0.504432 1.271008 -0.712160 -0.015412 -0.044334 0.008684 0.047733 -0.000744 0.000213 -0.014878 -0.004529 -0.042187 -0.021299 0.004718 0.016580 1.763566 1.642476 0.463471 0.031766 2.264610 0.033666 1.383612 0.000023 34 H 13.316732 13.710862 5.733839 0.129332 0.980414 0.69543859E+01 0.64640292E+02 1.516585 1.456138 -0.794719 2.513211 0.999719 3.029765 7.739941 0.576347 1.143345 -0.743659 0.019946 -0.028584 0.011210 0.036613 -0.000748 0.004954 -0.006254 -0.009005 -0.036854 -0.015158 0.002545 0.012613 1.525197 1.684509 -0.214579 0.200483 1.572295 -0.145486 1.318789 -0.000091 35 H 14.449207 4.815950 4.580780 0.127271 0.997409 0.72381562E+01 0.68204752E+02 1.557870 1.505114 -0.794702 2.510831 0.999719 3.096769 8.061846 0.553831 1.173659 -0.736094 0.013488 0.034055 -0.003356 0.036782 0.001794 0.003397 -0.006359 -0.009440 -0.038160 -0.015143 0.002392 0.012752 1.557040 1.609782 0.218896 0.051723 1.737102 -0.085920 1.324235 -0.000067 36 H 12.261421 4.416425 4.065537 0.128781 1.006964 0.71668113E+01 0.69198375E+02 1.729584 1.616717 -1.122933 2.361645 0.996713 3.551877 10.217818 0.463834 1.367645 -0.689710 -0.023199 0.038328 -0.011023 0.046138 0.002167 0.009539 -0.006835 -0.017702 -0.040680 -0.020323 0.003171 0.017152 1.803914 1.891372 -0.489829 0.221326 1.935857 -0.262319 1.584513 0.000201 37 C 9.761275 6.156212 5.438795 0.597121 25.144790 0.25415441E+03 0.52797672E+04 7.905785 5.643066 0.027283 2.063367 0.999446 22.362897 62.537427 0.627516 0.469855 -1.021797 -0.017996 -0.057579 0.033983 0.069239 -0.031073 0.041714 0.008909 0.141888 -0.086788 -0.071853 -0.031702 0.103554 9.751002 5.153296 1.235771 -2.250380 13.565498 -1.861553 10.534211 0.015365 38 C 10.121870 7.427868 4.740234 -0.021517 37.783321 0.42204418E+03 0.97660649E+04 9.711331 6.773140 0.056804 2.023986 0.999328 26.905848 74.649839 0.649368 0.407618 -1.078978 0.001896 0.042081 -0.022797 0.047897 -0.004493 0.008606 0.003603 0.011279 -0.001873 -0.011540 -0.000511 0.012051 12.286674 5.824937 1.749559 -3.088699 17.886394 -4.414113 13.148692 0.002474 39 C 10.018532 8.629477 5.402999 -0.102124 32.724084 0.41268336E+03 0.96119242E+04 8.974518 6.846006 -0.040892 1.963658 0.999586 29.118841 84.328889 0.617481 0.425882 -1.054355 -0.003961 0.004146 -0.025071 0.025719 -0.005648 0.004529 0.010121 0.036711 0.074476 -0.033579 0.006380 0.027199 10.437558 5.259371 0.760539 -1.964489 15.553777 -2.744888 10.499525 0.001523 40 C 10.245495 9.811544 4.746742 -0.110539 33.559090 0.42250825E+03 0.98878084E+04 9.097190 6.905490 0.005145 1.973386 0.999651 29.326215 84.823472 0.618381 0.423238 -1.057173 -0.019557 -0.024489 -0.015145 0.034807 -0.006528 0.004541 0.028851 -0.003434 -0.002335 -0.030319 0.000683 0.029636 10.643019 5.426583 1.019665 -2.379555 14.595444 -3.526827 11.907031 0.000501 41 C 10.614536 9.823250 3.400603 -0.016978 37.506137 0.42782145E+03 0.99472060E+04 9.724224 6.861501 0.055729 2.026114 0.999355 27.005280 75.445173 0.638353 0.412674 -1.074172 -0.016661 -0.040140 0.019502 0.047636 -0.003969 -0.003369 0.004073 0.036322 -0.017021 -0.016995 -0.004957 0.021952 12.275109 5.366386 0.626931 -2.320281 18.680973 -4.216312 12.777968 0.000996 42 C 10.738528 8.621403 2.763871 -0.122166 36.366653 0.44373734E+03 0.10561460E+05 9.707349 7.152741 -0.185874 1.906364 0.999392 30.331325 89.822487 0.595193 0.432365 -1.046693 -0.020308 -0.000896 0.029454 0.035787 -0.003024 0.001778 -0.003599 0.045762 0.043924 -0.030668 0.013284 0.017384 11.506453 5.404237 0.417876 -2.546655 16.859312 -2.541377 12.255810 0.001448 43 C 10.776910 11.130671 2.665161 0.609634 24.859288 0.24732412E+03 0.51156305E+04 7.876887 5.594388 -0.043221 2.042035 0.999343 22.354221 62.883304 0.624027 0.474537 -1.016751 0.008560 0.064730 -0.031401 0.072451 0.027507 0.047838 0.025208 0.132071 -0.074181 -0.068267 -0.036609 0.104876 9.759777 5.323892 -0.409777 -2.358231 13.412287 -1.960621 10.543154 0.010093 44 C 10.487716 7.435619 3.411450 -0.122996 35.532143 0.43237572E+03 0.10194680E+05 9.461312 6.986321 -0.026442 1.955984 0.999704 29.911216 87.324893 0.613659 0.423318 -1.055321 -0.016282 0.028179 0.008725 0.033694 -0.004912 0.008748 0.022587 -0.004655 -0.042675 -0.030723 0.007610 0.023112 11.214501 5.499308 0.909273 -2.919284 14.914978 -3.565950 13.229219 0.001742 45 C 6.242116 15.342508 10.484920 -0.004294 28.996302 0.35921302E+03 0.80596194E+04 8.345282 6.432086 0.109734 2.056121 0.999134 26.426510 74.459861 0.632064 0.431900 -1.053484 -0.007978 0.001021 -0.009609 0.012530 -0.003849 -0.002146 0.010514 0.007769 0.010991 -0.012837 0.000803 0.012034 9.731203 9.230224 0.848103 0.323064 14.194661 -2.780437 5.768725 0.000713 46 C 0.441367 7.774613 -0.029287 -0.157873 32.063851 0.41518565E+03 0.96261926E+04 8.729189 6.781048 0.317013 2.080082 0.999791 28.745997 81.427989 0.636079 0.415320 -1.067458 0.002162 0.009464 -0.007471 0.012250 -0.013744 -0.001324 -0.001367 0.028519 -0.006099 -0.018972 -0.001872 0.020844 10.141083 8.160004 1.636592 0.151017 16.415533 -2.748719 5.847712 0.000006 47 C 5.026359 13.261425 10.663899 0.085783 36.894918 0.39683682E+03 0.90778178E+04 9.751052 6.694783 0.050780 2.039047 0.999615 25.898273 72.358783 0.632185 0.423538 -1.064532 -0.002849 0.003856 0.003591 0.005990 -0.001439 -0.000656 0.003219 0.021311 -0.028440 -0.011378 -0.004145 0.015523 12.954638 8.297973 -0.235970 0.595551 23.555299 -4.513952 7.010643 0.001429 48 C 16.705279 13.951322 10.144317 -0.174449 33.129655 0.42586701E+03 0.99540631E+04 8.959057 6.880980 0.274495 2.062098 0.999820 29.224472 83.593095 0.628524 0.416925 -1.064574 -0.001676 0.012584 0.016306 0.020666 0.010893 -0.010244 0.012986 0.023305 -0.010583 -0.025750 0.006545 0.019205 10.649366 7.971053 -1.524165 1.257849 17.173789 -3.572646 6.803256 0.002660 49 C 4.048849 15.285310 9.823240 -0.025376 29.605073 0.37586154E+03 0.85581749E+04 8.527409 6.620965 0.005277 2.016263 0.998648 27.155081 77.935734 0.615045 0.437367 -1.046624 0.003958 0.003809 0.029843 0.030345 -0.005311 -0.013115 -0.004559 0.018435 -0.020219 -0.017136 -0.002378 0.019514 9.976045 8.900478 0.135162 0.993817 14.744472 -2.469878 6.283183 -0.000398 50 C 2.960355 0.876959 -0.015186 0.597964 25.155958 0.25428919E+03 0.52832267E+04 7.908550 5.644653 0.027680 2.063270 0.999479 22.366209 62.549020 0.627418 0.469870 -1.021797 -0.054342 -0.026160 -0.032918 0.068709 -0.045758 -0.003230 -0.043012 -0.120600 -0.087808 -0.070135 -0.032340 0.102474 9.754764 13.166261 2.182863 1.585903 5.558803 2.454588 10.539228 0.005495 51 C 4.180929 1.384249 0.683375 -0.021985 37.814587 0.42244242E+03 0.97782241E+04 9.719318 6.778087 0.053988 2.022838 0.999359 26.917123 74.708305 0.648837 0.407829 -1.078768 0.042940 0.007674 0.023223 0.049417 -0.007409 -0.002262 -0.008761 -0.009310 0.005079 -0.012731 0.000120 0.012611 12.297671 17.327627 3.110220 4.029046 6.404090 3.589403 13.161296 0.003623 52 C 5.386362 1.422588 0.020610 -0.100556 32.719701 0.41259427E+03 0.96100954E+04 8.980230 6.851045 -0.045077 1.962606 0.999578 29.105056 84.311966 0.616425 0.426601 -1.053827 0.005502 -0.003835 0.025046 0.025928 -0.010376 -0.008964 -0.006140 -0.031085 0.076133 -0.033217 0.005528 0.027689 10.444288 15.250300 1.940970 2.499004 5.581978 2.272938 10.500587 -0.000124 53 C 6.533642 1.786659 0.676866 -0.109867 33.550787 0.42235906E+03 0.98837883E+04 9.097526 6.905680 0.000393 1.972131 0.999689 29.320520 84.814368 0.618162 0.423411 -1.057028 -0.019653 -0.020932 0.014658 0.032238 -0.007735 -0.028397 -0.007368 0.009164 -0.002154 -0.030713 0.000044 0.030668 10.643261 14.232081 2.059146 3.221935 5.790337 2.776488 11.907364 0.002634 54 C 6.501977 2.154529 2.023006 -0.018415 37.524812 0.42809028E+03 0.99549189E+04 9.726725 6.863407 0.057253 2.026511 0.999372 27.014204 75.473154 0.638305 0.412644 -1.074202 -0.038622 -0.022376 -0.020038 0.048927 -0.006301 -0.004396 0.003099 -0.035531 -0.020927 -0.016882 -0.005947 0.022828 12.277618 18.354869 2.159716 3.912223 5.696310 2.799205 12.781675 0.001142 55 C 5.293885 2.136672 2.659738 -0.121696 36.347152 0.44350656E+03 0.10554095E+05 9.699248 7.146092 -0.180951 1.907798 0.999387 30.325434 89.783170 0.596097 0.431786 -1.047093 0.000862 -0.019479 -0.029737 0.035560 -0.007598 0.004132 -0.002698 -0.039803 0.042353 -0.028662 0.010939 0.017723 11.496584 16.581313 1.737634 2.220152 5.654731 2.827050 12.253709 0.002796 56 C 7.781323 2.469162 2.758447 0.611110 24.856356 0.24729301E+03 0.51152560E+04 7.878972 5.596127 -0.049296 2.040250 0.999301 22.352059 62.896140 0.623528 0.474892 -1.016476 0.061615 0.014740 0.031457 0.070733 0.011146 -0.019935 -0.049364 -0.141864 -0.072555 -0.068928 -0.035287 0.104215 9.761917 13.400615 0.543414 1.670044 5.340656 2.572100 10.544479 0.022422 57 C 4.145711 1.748482 2.012159 -0.122008 35.425861 0.43077081E+03 0.10146709E+05 9.441645 6.972631 -0.028011 1.956215 0.999711 29.858424 87.107894 0.614396 0.423232 -1.055447 0.027710 -0.013417 -0.007506 0.031689 -0.003341 -0.021782 -0.011304 0.007805 -0.040279 -0.030255 0.006337 0.023918 11.190261 14.539585 1.975878 3.189208 5.828873 3.309841 13.202325 0.000555 58 C 5.490376 4.686603 5.785906 -0.004613 28.979957 0.35890929E+03 0.80506771E+04 8.339395 6.426763 0.107621 2.055713 0.999164 26.418324 74.414136 0.632743 0.431550 -1.053753 0.001274 -0.007420 0.009273 0.011945 -0.004133 -0.010457 0.001182 -0.005876 0.010085 -0.012388 0.000732 0.011656 9.724861 13.918178 1.403391 2.796656 9.492092 0.005025 5.764312 0.018102 59 C 4.166312 4.463808 5.452896 -0.161345 32.201453 0.41730368E+03 0.96889293E+04 8.758575 6.802170 0.311819 2.077484 0.999807 28.820558 81.732876 0.634466 0.415790 -1.067012 0.008873 0.004675 0.007417 0.012474 -0.017274 0.001269 0.001825 -0.019647 -0.003720 -0.019475 -0.001058 0.020532 10.177922 15.985555 2.568405 2.758451 8.681319 0.176458 5.866893 0.003286 60 C 3.566287 3.235101 5.606926 0.086321 36.909951 0.39701072E+03 0.90830684E+04 9.754842 6.696710 0.053215 2.039563 0.999601 25.904443 72.388328 0.632010 0.423596 -1.064463 0.005486 0.001388 -0.004578 0.007279 -0.003962 -0.002847 -0.000347 -0.021147 -0.032780 -0.012212 -0.004544 0.016756 12.961228 23.414728 1.550081 4.553799 8.456436 -0.061505 7.012521 0.024765 61 C 2.881322 14.914314 6.126508 -0.167864 32.936413 0.42275383E+03 0.98630406E+04 8.924254 6.855076 0.287235 2.067005 0.999811 29.121400 83.217212 0.629817 0.416839 -1.064645 0.012803 -0.002088 -0.015479 0.020196 0.010083 -0.012861 0.008181 -0.029058 -0.021573 -0.025886 0.003926 0.021960 10.605724 17.322276 -0.402783 3.675285 7.720388 -0.827808 6.774509 0.002881 62 C 4.196238 15.154299 6.447586 -0.029330 29.757520 0.37833081E+03 0.86293664E+04 8.558024 6.644201 0.003486 2.014270 0.998739 27.250812 78.303709 0.613697 0.437568 -1.046400 0.005014 0.004573 -0.029994 0.030752 -0.008135 0.002964 0.013442 -0.016863 -0.017466 -0.017142 -0.002908 0.020051 10.013356 14.693475 0.819411 2.579696 9.040802 -0.697195 6.305791 0.017629 63 C 7.219412 12.723152 5.408422 0.597122 25.144763 0.25415439E+03 0.52797671E+04 7.905780 5.643068 0.027286 2.063369 0.999446 22.362891 62.537420 0.627516 0.469855 -1.021797 0.017995 0.057579 -0.033981 0.069238 -0.031073 0.041713 0.008907 0.141888 -0.086798 -0.071850 -0.031706 0.103556 9.750982 5.153294 1.235759 -2.250382 13.565441 -1.861545 10.534212 0.015369 64 C 6.858817 11.451496 6.106983 -0.021516 37.783335 0.42204500E+03 0.97660904E+04 9.711340 6.773156 0.056793 2.023983 0.999328 26.905859 74.649939 0.649366 0.407619 -1.078977 -0.001897 -0.042082 0.022797 0.047898 -0.004495 0.008606 0.003603 0.011285 -0.001877 -0.011542 -0.000512 0.012054 12.286667 5.824949 1.749555 -3.088712 17.886333 -4.414125 13.148719 0.002474 65 C 6.962155 10.249887 5.444218 -0.102122 32.723813 0.41268087E+03 0.96118357E+04 8.974410 6.845957 -0.040908 1.963652 0.999586 29.118755 84.328048 0.617488 0.425878 -1.054359 0.003965 -0.004146 0.025073 0.025721 -0.005647 0.004531 0.010122 0.036712 0.074472 -0.033579 0.006380 0.027198 10.437396 5.259324 0.760508 -1.964460 15.553488 -2.744804 10.499377 0.001524 66 C 6.735192 9.067820 6.100475 -0.110525 33.558295 0.42249795E+03 0.98874710E+04 9.096928 6.905332 0.005185 1.973398 0.999651 29.325851 84.820997 0.618400 0.423229 -1.057182 0.019563 0.024490 0.015146 0.034812 -0.006529 0.004545 0.028853 -0.003426 -0.002334 -0.030324 0.000688 0.029636 10.642677 5.426451 1.019629 -2.379479 14.594911 -3.526699 11.906668 0.000503 67 C 6.366151 9.056114 7.446614 -0.016971 37.505859 0.42781889E+03 0.99471181E+04 9.724130 6.861452 0.055741 2.026117 0.999355 27.005189 75.444484 0.638360 0.412670 -1.074175 0.016665 0.040140 -0.019500 0.047637 -0.003970 -0.003370 0.004072 0.036325 -0.017021 -0.016996 -0.004959 0.021954 12.274971 5.366342 0.626918 -2.320242 18.680790 -4.216259 12.777783 0.000996 68 C 6.242159 10.257961 8.083346 -0.122161 36.366511 0.44373538E+03 0.10561400E+05 9.707322 7.152726 -0.185876 1.906365 0.999392 30.331222 89.822060 0.595194 0.432365 -1.046693 0.020307 0.000895 -0.029455 0.035788 -0.003026 0.001779 -0.003600 0.045766 0.043918 -0.030669 0.013284 0.017386 11.506421 5.404232 0.417881 -2.546652 16.859264 -2.541403 12.255768 0.001448 69 C 6.203777 7.748693 8.182056 0.609641 24.859250 0.24732397E+03 0.51156242E+04 7.876860 5.594374 -0.043226 2.042034 0.999343 22.354219 62.883185 0.624030 0.474535 -1.016753 -0.008557 -0.064730 0.031402 0.072452 0.027506 0.047837 0.025209 0.132071 -0.074183 -0.068268 -0.036608 0.104875 9.759734 5.323880 -0.409790 -2.358219 13.412233 -1.960583 10.543088 0.010091 70 C 6.492971 11.443745 7.435767 -0.122989 35.531948 0.43237289E+03 0.10194593E+05 9.461264 6.986289 -0.026422 1.955991 0.999704 29.911132 87.324448 0.613661 0.423317 -1.055322 0.016278 -0.028180 -0.008725 0.033693 -0.004915 0.008748 0.022585 -0.004650 -0.042679 -0.030723 0.007614 0.023109 11.214442 5.499291 0.909273 -2.919278 14.914872 -3.565952 13.229164 0.001744 71 C 10.738571 3.536856 0.362297 -0.004296 28.996333 0.35921244E+03 0.80596133E+04 8.345332 6.432098 0.109757 2.056131 0.999134 26.426465 74.460065 0.632060 0.431902 -1.053482 0.007975 -0.001020 0.009612 0.012531 -0.003852 -0.002149 0.010515 0.007771 0.010984 -0.012839 0.000803 0.012036 9.731288 9.230280 0.848065 0.323086 14.194832 -2.780494 5.768753 0.000721 72 C 10.804496 4.877913 0.029287 -0.157854 32.063027 0.41517105E+03 0.96257913E+04 8.729070 6.780929 0.317031 2.080097 0.999791 28.745659 81.427376 0.636084 0.415320 -1.067456 -0.002166 -0.009464 0.007476 0.012253 -0.013742 -0.001329 -0.001368 0.028517 -0.006105 -0.018969 -0.001873 0.020843 10.140946 8.159979 1.636409 0.151097 16.415234 -2.748711 5.847625 -0.000000 73 C 11.954328 5.617939 0.183318 0.085777 36.895050 0.39683857E+03 0.90778654E+04 9.751062 6.694788 0.050807 2.039054 0.999615 25.898328 72.358900 0.632187 0.423537 -1.064533 0.002850 -0.003854 -0.003587 0.005987 -0.001439 -0.000656 0.003218 0.021307 -0.028444 -0.011378 -0.004144 0.015522 12.954645 8.298036 -0.235969 0.595568 23.555257 -4.513940 7.010641 0.001440 74 C 0.275408 4.928042 0.702900 -0.174458 33.130167 0.42587458E+03 0.99542820E+04 8.959155 6.881051 0.274484 2.062090 0.999820 29.224727 83.593943 0.628520 0.416926 -1.064574 0.001675 -0.012584 -0.016303 0.020663 0.010892 -0.010243 0.012986 0.023308 -0.010590 -0.025749 0.006543 0.019207 10.649487 7.971153 -1.524260 1.257881 17.173962 -3.572703 6.803347 0.002655 75 C 0.191338 3.594054 1.023977 -0.025374 29.604978 0.37586006E+03 0.85581312E+04 8.527385 6.620948 0.005281 2.016265 0.998648 27.155019 77.935467 0.615046 0.437366 -1.046624 -0.003959 -0.003807 -0.029841 0.030342 -0.005311 -0.013116 -0.004558 0.018435 -0.020216 -0.017135 -0.002379 0.019514 9.976010 8.900490 0.135115 0.993835 14.744369 -2.469869 6.283171 -0.000391 76 C 8.285508 11.775567 0.015186 0.597968 25.155975 0.25428985E+03 0.52832436E+04 7.908545 5.644658 0.027685 2.063272 0.999479 22.366238 62.549104 0.627418 0.469870 -1.021797 0.054341 0.026162 0.032915 0.068708 -0.045758 -0.003227 -0.043010 -0.120598 -0.087820 -0.070131 -0.032344 0.102475 9.754741 13.166194 2.182839 1.585885 5.558798 2.454587 10.539230 0.005498 77 C 12.799758 17.495115 10.163842 -0.021981 37.814635 0.42244414E+03 0.97782706E+04 9.719311 6.778098 0.053975 2.022833 0.999359 26.917171 74.708384 0.648837 0.407829 -1.078769 -0.042942 -0.007671 -0.023223 0.049418 -0.007412 -0.002262 -0.008760 -0.009314 0.005076 -0.012733 0.000121 0.012613 12.297635 17.327515 3.110196 4.029040 6.404090 3.589410 13.161299 0.003624 78 C 5.859501 11.229938 -0.020610 -0.100543 32.719060 0.41258664E+03 0.96098481E+04 8.980021 6.850929 -0.045081 1.962605 0.999578 29.104781 84.310141 0.616438 0.426594 -1.053833 -0.005504 0.003843 -0.025048 0.025931 -0.010375 -0.008965 -0.006142 -0.031088 0.076127 -0.033217 0.005528 0.027689 10.443997 15.249811 1.940877 2.498872 5.581861 2.272869 10.500320 -0.000123 79 C 10.447045 17.092705 10.170351 -0.109846 33.549791 0.42234629E+03 0.98833700E+04 9.097199 6.905482 0.000442 1.972146 0.999689 29.320062 84.811282 0.618186 0.423400 -1.057040 0.019652 0.020941 -0.014660 0.032244 -0.007737 -0.028398 -0.007373 0.009154 -0.002152 -0.030718 0.000052 0.030667 10.642832 14.231430 2.059043 3.221780 5.790153 2.776376 11.906913 0.002634 80 C 10.478710 16.724835 8.824211 -0.018404 37.524531 0.42808822E+03 0.99548397E+04 9.726605 6.863346 0.057262 2.026512 0.999372 27.014137 75.472369 0.638315 0.412639 -1.074207 0.038621 0.022381 0.020036 0.048928 -0.006304 -0.004395 0.003101 -0.035533 -0.020929 -0.016882 -0.005949 0.022831 12.277437 18.354621 2.159675 3.912146 5.696245 2.799150 12.781446 0.001142 81 C 11.686802 16.742692 8.187479 -0.121681 36.346829 0.44350200E+03 0.10553947E+05 9.699148 7.146025 -0.180944 1.907801 0.999387 30.325274 89.782204 0.596104 0.431782 -1.047096 -0.000862 0.019479 0.029738 0.035560 -0.007599 0.004133 -0.002698 -0.039807 0.042344 -0.028663 0.010939 0.017723 11.496459 16.581112 1.737619 2.220152 5.654686 2.827028 12.253580 0.002796 82 C 9.199364 16.410202 8.088770 0.611118 24.856358 0.24729347E+03 0.51152649E+04 7.878945 5.596116 -0.049300 2.040248 0.999301 22.352088 62.896094 0.623532 0.474889 -1.016478 -0.061616 -0.014736 -0.031458 0.070734 0.011146 -0.019935 -0.049362 -0.141864 -0.072559 -0.068928 -0.035286 0.104214 9.761868 13.400553 0.543392 1.669997 5.340642 2.572084 10.544409 0.022417 83 C 12.834976 17.130882 8.835058 -0.121994 35.425586 0.43076695E+03 0.10146584E+05 9.441552 6.972571 -0.027981 1.956224 0.999711 29.858324 87.107140 0.614404 0.423228 -1.055450 -0.027710 0.013416 0.007506 0.031689 -0.003343 -0.021780 -0.011303 0.007799 -0.040287 -0.030256 0.006341 0.023914 11.190146 14.539399 1.975858 3.189195 5.828830 3.309819 13.202208 0.000556 84 C 11.490311 14.192761 5.061311 -0.004617 28.980034 0.35890952E+03 0.80506922E+04 8.339448 6.426779 0.107645 2.055723 0.999164 26.418317 74.414423 0.632739 0.431552 -1.053751 -0.001273 0.007417 -0.009279 0.011947 -0.004136 -0.010459 0.001185 -0.005877 0.010076 -0.012390 0.000732 0.011658 9.724947 13.918362 1.403364 2.796715 9.492136 0.005010 5.764342 0.018112 85 C 12.814375 14.415556 5.394321 -0.161327 32.200650 0.41728955E+03 0.96885406E+04 8.758458 6.802054 0.311835 2.077497 0.999807 28.820236 81.732293 0.634470 0.415790 -1.067010 -0.008871 -0.004679 -0.007425 0.012479 -0.017272 0.001269 0.001829 -0.019646 -0.003727 -0.019472 -0.001060 0.020532 10.177786 15.985307 2.568194 2.758451 8.681242 0.176377 5.866808 0.003277 86 C 14.909037 2.991737 5.240291 0.086316 36.910025 0.39701168E+03 0.90830942E+04 9.754846 6.696711 0.053238 2.039570 0.999601 25.904476 72.388391 0.632011 0.423595 -1.064464 -0.005483 -0.001387 0.004570 0.007272 -0.003962 -0.002847 -0.000347 -0.021142 -0.032783 -0.012212 -0.004542 0.016754 12.961227 23.414683 1.550070 4.553788 8.456483 -0.061521 7.012516 0.024777 87 C 14.099365 3.965050 4.720709 -0.167875 32.937109 0.42276412E+03 0.98633383E+04 8.924391 6.855175 0.287221 2.066994 0.999811 29.121735 83.218348 0.629811 0.416841 -1.064644 -0.012801 0.002085 0.015471 0.020188 0.010083 -0.012862 0.008181 -0.029061 -0.021577 -0.025888 0.003926 0.021962 10.605899 17.322585 -0.402883 3.675374 7.720477 -0.827835 6.774634 0.002875 88 C 12.784449 3.725065 4.399631 -0.029330 29.757546 0.37833104E+03 0.86293736E+04 8.558025 6.644202 0.003480 2.014268 0.998739 27.250849 78.303844 0.613697 0.437567 -1.046400 -0.005012 -0.004574 0.029989 0.030747 -0.008136 0.002962 0.013441 -0.016859 -0.017464 -0.017141 -0.002908 0.020049 10.013354 14.693437 0.819341 2.579701 9.040825 -0.697218 6.305799 0.017637 89 N 5.170873 15.948136 9.979440 0.367895 21.523447 0.24733727E+03 0.49830025E+04 6.486514 5.095903 -0.042817 2.108027 0.999160 20.451019 52.097493 0.772184 0.393717 -1.093763 0.001408 0.076118 -0.014842 0.077564 0.005461 0.015302 -0.023722 -0.028024 -0.146261 -0.058589 0.014088 0.044501 7.476822 7.286633 0.483251 0.470016 10.460838 -1.715523 4.682994 0.004936 90 N 6.217495 3.693807 6.291386 0.366936 21.536174 0.24748698E+03 0.49867061E+04 6.487898 5.096547 -0.042383 2.108021 0.999128 20.460247 52.122308 0.772349 0.393578 -1.093874 0.074548 0.010649 0.014385 0.076666 0.008441 0.024913 -0.012190 0.023486 -0.145049 -0.057952 0.014388 0.043565 7.478942 10.308743 0.839426 1.760321 7.443861 -0.265312 4.684222 0.017307 91 N 11.809814 2.931228 0.867777 0.367893 21.523465 0.24733730E+03 0.49830018E+04 6.486513 5.095898 -0.042801 2.108032 0.999160 20.451011 52.097414 0.772185 0.393716 -1.093764 -0.001409 -0.076118 0.014843 0.077565 0.005461 0.015301 -0.023721 -0.028023 -0.146259 -0.058588 0.014088 0.044500 7.476825 7.286655 0.483211 0.470034 10.460825 -1.715531 4.682994 0.004938 92 N 10.763192 15.185557 4.555831 0.366932 21.536181 0.24748688E+03 0.49867025E+04 6.487898 5.096543 -0.042369 2.108026 0.999128 20.460237 52.122242 0.772350 0.393578 -1.093874 -0.074548 -0.010650 -0.014387 0.076667 0.008441 0.024912 -0.012189 0.023485 -0.145046 -0.057951 0.014387 0.043563 7.478945 10.308743 0.839385 1.760331 7.443871 -0.265329 4.684223 0.017308 93 O 9.464673 6.234128 6.669954 -0.574067 40.135430 0.57748439E+03 0.14146374E+05 9.368646 7.470701 0.173284 2.106689 0.995306 28.006110 74.545362 0.689902 0.362421 -1.135207 0.023836 0.000665 -0.027762 0.036596 -0.028998 0.006724 0.002617 0.098107 0.138370 -0.080192 0.031630 0.048562 11.017694 7.726452 0.770800 -4.333965 8.018567 -2.136423 17.308065 0.048773 94 O 9.764950 5.090747 4.761928 -0.574467 38.397965 0.56824524E+03 0.13851077E+05 9.041691 7.379164 0.252600 2.125719 0.996921 28.010526 74.145389 0.699276 0.359343 -1.138694 -0.006271 0.027653 0.015740 0.032431 -0.016818 0.031577 0.042395 0.013766 -0.130902 -0.077885 0.037163 0.040721 10.474196 6.340195 0.215416 -0.722813 17.396716 2.397864 7.685676 0.039067 95 O 5.236863 17.232515 9.618227 -0.510741 46.912391 0.68311942E+03 0.17412609E+05 10.485632 8.204656 -0.043202 2.042399 0.992222 28.061989 75.635701 0.650255 0.369535 -1.132248 -0.007571 -0.078378 0.032748 0.085281 0.002996 -0.018926 -0.058889 -0.242052 -0.155194 -0.103865 -0.059416 0.163281 12.900423 8.772107 1.170224 -2.546576 19.988778 -2.835356 9.940385 0.001643 96 O 10.421701 12.173395 3.269351 -0.599815 43.081859 0.62709756E+03 0.15677931E+05 9.793584 7.788040 0.111195 2.077514 0.995351 28.579793 76.793544 0.675460 0.362704 -1.135247 0.030158 -0.029599 -0.009634 0.043341 -0.013400 0.017213 0.052394 0.033083 -0.079226 -0.073146 0.034345 0.038801 11.554428 7.621019 -2.848663 -0.918763 18.127330 3.069847 8.914936 0.034721 97 O 11.254676 11.088771 1.507763 -0.570389 40.107315 0.58052854E+03 0.14262622E+05 9.410474 7.538725 0.097980 2.081880 0.994593 28.163812 75.471230 0.679089 0.367116 -1.129737 -0.006706 0.005280 0.031524 0.032659 0.025100 0.001990 0.007890 0.110409 0.094785 -0.076930 0.031136 0.045795 11.014147 7.560244 0.267777 -4.466054 8.943083 -2.076975 16.539114 -0.027390 98 O 8.807349 6.818380 9.600872 -0.574056 40.086165 0.57663894E+03 0.14119680E+05 9.359429 7.463591 0.174001 2.107342 0.995377 27.991114 74.475696 0.690498 0.362262 -1.135397 -0.002629 0.023381 0.027309 0.036047 -0.039041 -0.002656 -0.006828 -0.082637 0.135256 -0.079588 0.032122 0.047466 11.006877 7.826236 0.782485 1.611830 7.902464 4.549456 17.291930 0.040778 99 O 1.901818 0.755617 0.661680 -0.574465 38.324476 0.56698672E+03 0.13811691E+05 9.027082 7.368396 0.253594 2.126292 0.996952 27.991599 74.053528 0.700209 0.359091 -1.138981 0.027665 -0.002720 -0.015040 0.031606 -0.016197 -0.038256 -0.036537 -0.007288 -0.132577 -0.077741 0.036391 0.041350 10.455825 17.161418 1.494361 -2.462635 6.532295 0.434989 7.673762 -0.026932 100 O 7.485264 3.910018 6.652598 -0.509812 46.874867 0.68232956E+03 0.17386851E+05 10.479206 8.199205 -0.050315 2.040680 0.992166 28.046692 75.573808 0.650577 0.369471 -1.132335 -0.078858 -0.017338 -0.032666 0.087100 0.031514 0.056129 0.026537 0.233679 -0.158521 -0.104172 -0.059514 0.163686 12.893103 19.553200 2.446813 2.517499 9.194037 2.859256 9.932073 0.051838 101 O 8.858516 2.238730 2.154257 -0.599856 43.082924 0.62713242E+03 0.15679133E+05 9.793915 7.788285 0.108978 2.076799 0.995335 28.580438 76.797879 0.675441 0.362707 -1.135237 -0.032227 0.027593 0.009739 0.043529 -0.017766 -0.050360 -0.023247 -0.025974 -0.078580 -0.073672 0.034660 0.039012 11.554765 18.647766 -1.546799 -3.156599 7.101791 0.552223 8.914739 0.039980 102 O 7.683668 2.938716 3.915845 -0.570666 40.072292 0.57998132E+03 0.14245330E+05 9.403623 7.534343 0.098250 2.082188 0.994516 28.152200 75.421485 0.679422 0.367036 -1.129838 0.006727 -0.004791 -0.031384 0.032452 0.011684 -0.007847 -0.003193 -0.119171 0.094743 -0.077029 0.030992 0.046037 11.004819 8.855143 0.420874 1.536096 7.635701 4.673639 16.523612 0.044852 103 O 7.516014 12.645236 4.177263 -0.574058 40.135046 0.57747828E+03 0.14146186E+05 9.368586 7.470663 0.173279 2.106690 0.995306 28.005958 74.544842 0.689904 0.362421 -1.135207 -0.023833 -0.000660 0.027759 0.036592 -0.028998 0.006724 0.002616 0.098107 0.138370 -0.080192 0.031631 0.048561 11.017611 7.726406 0.770774 -4.333924 8.018491 -2.136385 17.307937 0.048770 104 O 7.215737 13.788617 6.085289 -0.574467 38.398108 0.56824831E+03 0.13851168E+05 9.041696 7.379173 0.252609 2.125719 0.996921 28.010630 74.145666 0.699277 0.359342 -1.138695 0.006270 -0.027653 -0.015748 0.032434 -0.016818 0.031577 0.042395 0.013767 -0.130915 -0.077886 0.037163 0.040723 10.474191 6.340200 0.215408 -0.722816 17.396694 2.397859 7.685678 0.039068 105 O 11.743824 1.646849 1.228990 -0.510738 46.911953 0.68311194E+03 0.17412366E+05 10.485559 8.204606 -0.043192 2.042404 0.992221 28.061851 75.635154 0.650257 0.369534 -1.132248 0.007569 0.078378 -0.032746 0.085280 0.002995 -0.018926 -0.058887 -0.242053 -0.155194 -0.103866 -0.059415 0.163281 12.900328 8.772037 1.170163 -2.546532 19.988637 -2.835350 9.940310 0.001636 106 O 6.558986 6.705969 7.577866 -0.599824 43.082482 0.62710854E+03 0.15678275E+05 9.793671 7.788104 0.111177 2.077503 0.995351 28.580068 76.794468 0.675458 0.362704 -1.135247 -0.030155 0.029602 0.009636 0.043341 -0.013398 0.017211 0.052395 0.033083 -0.079226 -0.073145 0.034343 0.038802 11.554531 7.621095 -2.848704 -0.918786 18.127484 3.069895 8.915015 0.034725 107 O 5.726011 7.790593 9.339454 -0.570388 40.107271 0.58052816E+03 0.14262611E+05 9.410468 7.538726 0.097961 2.081874 0.994593 28.163802 75.471213 0.679089 0.367116 -1.129737 0.006707 -0.005277 -0.031521 0.032656 0.025099 0.001989 0.007891 0.110412 0.094784 -0.076931 0.031136 0.045795 11.014130 7.560249 0.267761 -4.466049 8.943080 -2.076946 16.539062 -0.027392 108 O 8.173338 12.060984 1.246345 -0.574046 40.085798 0.57663324E+03 0.14119505E+05 9.359371 7.463555 0.173988 2.107341 0.995377 27.990981 74.475248 0.690499 0.362262 -1.135397 0.002634 -0.023373 -0.027306 0.036039 -0.039041 -0.002655 -0.006827 -0.082634 0.135260 -0.079588 0.032121 0.047467 11.006791 7.826163 0.782450 1.611782 7.902411 4.549407 17.291800 0.040775 109 O 15.078869 18.123747 10.185537 -0.574463 38.324617 0.56698989E+03 0.13811786E+05 9.027088 7.368408 0.253597 2.126290 0.996952 27.991704 74.053825 0.700210 0.359090 -1.138982 -0.027664 0.002722 0.015048 0.031609 -0.016198 -0.038256 -0.036537 -0.007287 -0.132591 -0.077743 0.036393 0.041350 10.455818 17.161385 1.494345 -2.462636 6.532300 0.434993 7.673769 -0.026930 110 O 9.495423 14.969346 4.194619 -0.509806 46.874391 0.68232133E+03 0.17386586E+05 10.479131 8.199153 -0.050306 2.040686 0.992165 28.046534 75.573209 0.650580 0.369471 -1.132335 0.078859 0.017335 0.032662 0.087098 0.031514 0.056129 0.026538 0.233680 -0.158522 -0.104173 -0.059513 0.163686 12.893006 19.553077 2.446752 2.517499 9.193947 2.859210 9.931994 0.051827 111 O 8.122171 16.640634 8.692960 -0.599863 43.083490 0.62714247E+03 0.15679448E+05 9.793993 7.788344 0.108953 2.076786 0.995335 28.580694 76.798741 0.675439 0.362706 -1.135237 0.032229 -0.027590 -0.009741 0.043529 -0.017763 -0.050361 -0.023244 -0.025974 -0.078581 -0.073671 0.034658 0.039013 11.554851 18.647885 -1.546832 -3.156653 7.101855 0.552244 8.914812 0.039984 112 O 9.297019 15.940648 6.931372 -0.570662 40.072264 0.57998140E+03 0.14245334E+05 9.403618 7.534348 0.098220 2.082179 0.994516 28.152205 75.421533 0.679421 0.367036 -1.129838 -0.006726 0.004793 0.031380 0.032448 0.011682 -0.007848 -0.003192 -0.119172 0.094744 -0.077030 0.030993 0.046036 11.004801 8.855146 0.420854 1.536058 7.635703 4.673629 16.523556 0.044850 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 9.944261 The total net atomic charge of the unit cell is -0.000002 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= 87119 The rms potential error without charges in kcal/mol is= 4.80878 The rms potential error with partial charges in kcal/mol is= 0.64537 The RRMSE value at monopole order= 0.13421 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.64745 The RRMSE value at monopole order with cloud penetration is= 0.13464 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.26058 The RRMSE value at dipole order= 0.05419 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.24596 The RRMSE value at dipole order with cloud penetration= 0.05115 ****************************************************** 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.