232 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.335800 0.000000 0.000000 }, { 0.000000 11.335800 0.000000 }, { 0.000000 0.000000 24.954100 }] Co 6.795812 4.539988 21.834837 1.028504 Co 4.539988 6.795812 9.357787 1.037103 Co 6.795812 6.795812 15.596313 1.037357 Co 4.539988 4.539988 3.119263 1.025031 Co 8.021099 5.667900 18.715575 1.106304 Co 3.314701 5.667900 6.238525 1.106373 Co 5.667900 8.021099 12.477050 1.107320 Co 5.667900 3.314701 0.000000 1.104602 H 6.314041 6.463673 0.970714 0.323060 H 9.223940 5.595351 23.604083 0.318795 H 6.600836 8.513186 23.494285 0.109684 H 6.467074 10.759941 24.090688 0.114043 H 7.687940 0.503310 20.442399 0.112862 H 7.908988 9.713647 19.836014 0.118744 H 8.049552 8.213921 1.262677 0.101721 H 8.561930 6.951113 2.063704 0.098413 H 10.194285 6.744801 0.541504 0.093733 H 9.534541 7.846641 24.577293 0.096921 H 5.021759 4.872127 13.447764 0.323434 H 2.111860 5.740449 11.127033 0.318518 H 4.734964 2.822614 11.017235 0.109625 H 4.868726 0.575859 11.613638 0.114144 H 3.647860 10.832490 7.965349 0.113044 H 3.426812 1.622153 7.358964 0.118875 H 3.286248 3.121879 13.739727 0.101966 H 2.773870 4.384687 14.540754 0.098469 H 1.141515 4.590999 13.018554 0.093738 H 1.801259 3.489159 12.100243 0.097138 H 4.872127 6.314041 19.686289 0.323406 H 5.740449 9.223940 17.365558 0.318884 H 2.822614 6.600836 17.255760 0.109735 H 0.575859 6.467074 17.852163 0.114218 H 10.832490 7.687940 14.203874 0.112909 H 1.622153 7.908988 13.597489 0.118739 H 3.121879 8.049552 19.978252 0.101845 H 4.384687 8.561930 20.779279 0.098538 H 4.590999 10.194285 19.257079 0.093779 H 3.489159 9.534541 18.338768 0.096940 H 6.463673 5.021759 7.209239 0.322634 H 5.595351 2.111860 4.888508 0.318511 H 8.513186 4.734964 4.778710 0.109589 H 10.759941 4.868726 5.375113 0.113895 H 0.503310 3.647860 1.726824 0.112992 H 9.713647 3.426812 1.120439 0.118820 H 8.213921 3.286248 7.501202 0.101738 H 6.951113 2.773870 8.302229 0.098288 H 6.744801 1.141515 6.780029 0.093621 H 7.846641 1.801259 5.861718 0.096997 H 5.021759 6.463673 23.983386 0.322870 H 2.111860 5.595351 1.350017 0.318749 H 4.734964 8.513186 1.459815 0.109673 H 4.868726 10.759941 0.863412 0.114010 H 3.647860 0.503310 4.511701 0.112889 H 3.426812 9.713647 5.118086 0.118727 H 3.286248 8.213921 23.691423 0.101679 H 2.773870 6.951113 22.890396 0.098341 H 1.141515 6.744801 24.412596 0.093658 H 1.801259 7.846641 0.376807 0.096869 H 6.314041 4.872127 11.506336 0.323420 H 9.223940 5.740449 13.827067 0.318501 H 6.600836 2.822614 13.936865 0.109624 H 6.467074 0.575859 13.340462 0.114140 H 7.687940 10.832490 16.988751 0.113023 H 7.908988 1.622153 17.595136 0.118809 H 8.049552 3.121879 11.214373 0.101936 H 8.561930 4.384687 10.413346 0.098459 H 10.194285 4.590999 11.935546 0.093716 H 9.534541 3.489159 12.853857 0.097057 H 6.463673 6.314041 5.267811 0.323475 H 5.595351 9.223940 7.588542 0.318869 H 8.513186 6.600836 7.698340 0.109760 H 10.759941 6.467074 7.101937 0.114248 H 0.503310 7.687940 10.750226 0.112928 H 9.713647 7.908988 11.356611 0.118737 H 8.213921 8.049552 4.975848 0.101856 H 6.951113 8.561930 4.174821 0.098535 H 6.744801 10.194285 5.697021 0.093807 H 7.846641 9.534541 6.615332 0.096981 H 4.872127 5.021759 17.744861 0.322726 H 5.740449 2.111860 20.065592 0.318559 H 2.822614 4.734964 20.175390 0.109575 H 0.575859 4.868726 19.578987 0.113912 H 10.832490 3.647860 23.227276 0.112988 H 1.622153 3.426812 23.833661 0.118866 H 3.121879 3.286248 17.452898 0.101777 H 4.384687 2.773870 16.651871 0.098370 H 4.590999 1.141515 18.174071 0.093690 H 3.489159 1.801259 19.092382 0.097016 C 7.304790 8.824920 21.562838 -0.025885 C 6.837755 9.174063 22.885405 -0.147359 C 6.747068 10.541160 23.229772 -0.114825 C 7.048600 0.225582 22.371351 -0.016731 C 7.485029 11.174832 21.061260 -0.127441 C 7.609723 9.904088 20.696931 -0.106481 C 7.351266 7.427216 21.196013 0.575265 C 6.850224 1.636890 22.745662 0.601858 C 7.564379 5.739316 24.572302 0.675125 C 8.278535 7.273049 1.195301 -0.039048 C 9.365638 7.039532 0.132257 -0.037610 C 4.031010 2.510880 9.085788 -0.025388 C 4.498045 2.161737 10.408355 -0.147222 C 4.588732 0.794640 10.752722 -0.114627 C 4.287200 11.110218 9.894301 -0.015690 C 3.850771 0.160968 8.584210 -0.127179 C 3.726077 1.431712 8.219881 -0.106325 C 3.984534 3.908584 8.718963 0.576623 C 4.485576 9.698910 10.268612 0.603909 C 3.771421 5.596484 12.095252 0.675831 C 3.057265 4.062751 13.672351 -0.039073 C 1.970162 4.296268 12.609307 -0.037474 C 2.510880 7.304790 15.324313 -0.025851 C 2.161737 6.837755 16.646880 -0.147143 C 0.794640 6.747068 16.991247 -0.114475 C 11.110218 7.048600 16.132826 -0.016393 C 0.160968 7.485029 14.822735 -0.127358 C 1.431712 7.609723 14.458406 -0.106364 C 3.908584 7.351266 14.957488 0.575639 C 9.698910 6.850224 16.507137 0.602844 C 5.596484 7.564379 18.333777 0.675223 C 4.062751 8.278535 19.910876 -0.038990 C 4.296268 9.365638 18.847832 -0.037590 C 8.824920 4.031010 2.847263 -0.025372 C 9.174063 4.498045 4.169830 -0.147568 C 10.541160 4.588732 4.514197 -0.114985 C 0.225582 4.287200 3.655776 -0.016506 C 11.174832 3.850771 2.345685 -0.127155 C 9.904088 3.726077 1.981356 -0.106574 C 7.427216 3.984534 2.480438 0.575581 C 1.636890 4.485576 4.030087 0.602995 C 5.739316 3.771421 5.856727 0.675394 C 7.273049 3.057265 7.433826 -0.039095 C 7.039532 1.970162 6.370782 -0.037540 C 4.031010 8.824920 3.391262 -0.025880 C 4.498045 9.174063 2.068695 -0.147457 C 4.588732 10.541160 1.724328 -0.114887 C 4.287200 0.225582 2.582749 -0.016793 C 3.850771 11.174832 3.892840 -0.127384 C 3.726077 9.904088 4.257169 -0.106532 C 3.984534 7.427216 3.758087 0.575024 C 4.485576 1.636890 2.208438 0.601774 C 3.771421 5.739316 0.381798 0.675097 C 3.057265 7.273049 23.758799 -0.039070 C 1.970162 7.039532 24.821843 -0.037629 C 7.304790 2.510880 15.868312 -0.025480 C 6.837755 2.161737 14.545745 -0.147185 C 6.747068 0.794640 14.201378 -0.114641 C 7.048600 11.110218 15.059799 -0.015703 C 7.485029 0.160968 16.369890 -0.127237 C 7.609723 1.431712 16.734219 -0.106425 C 7.351266 3.908584 16.235137 0.576692 C 6.850224 9.698910 14.685488 0.603902 C 7.564379 5.596484 12.858848 0.675859 C 8.278535 4.062751 11.281749 -0.039063 C 9.365638 4.296268 12.344793 -0.037463 C 8.824920 7.304790 9.629787 -0.025785 C 9.174063 6.837755 8.307220 -0.147108 C 10.541160 6.747068 7.962853 -0.114426 C 0.225582 7.048600 8.821274 -0.016417 C 11.174832 7.485029 10.131365 -0.127355 C 9.904088 7.609723 10.495694 -0.106399 C 7.427216 7.351266 9.996612 0.575566 C 1.636890 6.850224 8.446963 0.602859 C 5.739316 7.564379 6.620323 0.675215 C 7.273049 8.278535 5.043224 -0.039012 C 7.039532 9.365638 6.106268 -0.037607 C 2.510880 4.031010 22.106837 -0.025371 C 2.161737 4.498045 20.784270 -0.147495 C 0.794640 4.588732 20.439903 -0.114990 C 11.110218 4.287200 21.298324 -0.016354 C 0.160968 3.850771 22.608415 -0.127175 C 1.431712 3.726077 22.972744 -0.106411 C 3.908584 3.984534 22.473662 0.575947 C 9.698910 4.485576 20.924013 0.603100 C 5.596484 3.771421 19.097373 0.675503 C 4.062751 3.057265 17.520274 -0.039060 C 4.296268 1.970162 18.583318 -0.037474 N 7.116615 6.462540 0.661284 -0.445523 N 8.798848 5.992104 24.240413 -0.399901 N 4.219185 4.873260 13.138334 -0.444898 N 2.536952 5.343696 11.763363 -0.400048 N 4.873260 7.116615 19.376859 -0.445280 N 5.343696 8.798848 18.001888 -0.399818 N 6.462540 4.219185 6.899809 -0.445728 N 5.992104 2.536952 5.524838 -0.400159 N 4.219185 6.462540 24.292816 -0.445786 N 2.536952 5.992104 0.713687 -0.399997 N 7.116615 4.873260 11.815766 -0.444847 N 8.798848 5.343696 13.190737 -0.400038 N 6.462540 7.116615 5.577241 -0.445266 N 5.992104 8.798848 6.952212 -0.399838 N 4.873260 4.219185 18.054291 -0.445450 N 5.343696 2.536952 19.429262 -0.400055 O 8.043884 7.152890 20.152931 -0.588453 O 6.736866 6.588367 21.882250 -0.575358 O 6.815083 2.470071 21.847315 -0.566147 O 6.759538 1.889678 23.995863 -0.567107 O 6.794679 4.852856 24.005844 -0.647768 O 3.291916 4.182910 7.675881 -0.586775 O 4.598934 4.747433 9.405200 -0.581022 O 4.520717 8.865729 9.370265 -0.570954 O 4.576262 9.446122 11.518813 -0.573192 O 4.541121 6.482944 11.528794 -0.648749 O 4.182910 8.043884 13.914406 -0.587599 O 4.747433 6.736866 15.643725 -0.576500 O 8.865729 6.815083 15.608790 -0.567009 O 9.446122 6.759538 17.757338 -0.568993 O 6.482944 6.794679 17.767319 -0.648890 O 7.152890 3.291916 1.437356 -0.587558 O 6.588367 4.598934 3.166675 -0.578074 O 2.470071 4.520717 3.131740 -0.568342 O 1.889678 4.576262 5.280288 -0.569979 O 4.852856 4.541121 5.290269 -0.648217 O 3.291916 7.152890 4.801169 -0.588198 O 4.598934 6.588367 3.071850 -0.574751 O 4.520717 2.470071 3.106785 -0.565666 O 4.576262 1.889678 0.958237 -0.567049 O 4.541121 4.852856 0.948256 -0.648111 O 8.043884 4.182910 17.278219 -0.587161 O 6.736866 4.747433 15.548900 -0.581075 O 6.815083 8.865729 15.583835 -0.571043 O 6.759538 9.446122 13.435287 -0.573213 O 6.794679 6.482944 13.425306 -0.648872 O 7.152890 8.043884 11.039694 -0.587615 O 6.588367 6.736866 9.310375 -0.576451 O 2.470071 6.815083 9.345310 -0.567155 O 1.889678 6.759538 7.196762 -0.568864 O 4.852856 6.794679 7.186781 -0.648761 O 4.182910 3.291916 23.516744 -0.587250 O 4.747433 4.598934 21.787425 -0.579125 O 8.865729 4.520717 21.822360 -0.568907 O 9.446122 4.576262 19.673812 -0.570311 O 6.482944 4.541121 19.663831 -0.647765 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Co 6.795812 4.539988 21.834837 1.028504 87.404265 0.15992370E+04 0.48615732E+05 16.250842 13.208277 0.593865 2.086150 0.993991 43.680853 114.117083 0.492528 0.409082 -1.144879 -0.003968 0.005190 -0.000620 0.006562 -0.072915 -0.003815 0.059161 -0.033537 0.019806 -0.091788 -0.007268 0.099056 19.945702 20.658245 1.748134 -0.219919 20.655622 -0.218622 18.523239 2.789912 2 Co 4.539988 6.795812 9.357787 1.037103 87.342760 0.15976388E+04 0.48539276E+05 16.223889 13.186609 0.590129 2.086476 0.993921 43.598041 113.747563 0.493938 0.408149 -1.145905 0.004962 -0.003306 0.000520 0.005985 -0.079836 -0.068512 0.008164 0.035274 0.047816 -0.103122 -0.008941 0.112062 19.912846 20.623952 1.744241 0.217998 20.629540 0.220639 18.485044 2.806362 3 Co 6.795812 6.795812 15.596313 1.037357 87.352436 0.15978813E+04 0.48547388E+05 16.223406 13.186345 0.590766 2.086688 0.993913 43.599073 113.742710 0.494025 0.408071 -1.145986 -0.004921 -0.003344 -0.000488 0.005970 0.079840 -0.068489 -0.008319 0.036792 0.048654 -0.103124 -0.009218 0.112342 19.911890 20.622274 -1.744073 0.217989 20.627977 -0.220688 18.485420 2.805542 4 Co 4.539988 4.539988 3.119263 1.025031 87.495968 0.16013295E+04 0.48697776E+05 16.263084 13.217602 0.595907 2.086107 0.994011 43.742162 114.318162 0.492291 0.409125 -1.144791 0.004499 0.005423 0.000587 0.007071 0.063865 -0.003439 -0.048787 -0.032276 -0.004371 -0.076787 -0.009674 0.086462 19.961422 20.673629 -1.750304 -0.220000 20.671141 0.218677 18.539495 2.786000 5 Co 8.021099 5.667900 18.715575 1.106304 88.668154 0.16188491E+04 0.49327321E+05 16.358281 13.288219 0.442157 2.047476 0.994933 43.005999 112.226874 0.491435 0.409033 -1.145722 0.020892 0.000357 0.000937 0.020916 0.003259 0.013992 -0.048061 -0.065175 -0.375373 -0.136394 0.031213 0.105181 19.778284 19.428066 -0.001672 0.002354 17.080658 0.090434 22.826130 2.860029 6 Co 3.314701 5.667900 6.238525 1.106373 88.623685 0.16178657E+04 0.49292456E+05 16.357397 13.287692 0.443195 2.047809 0.994940 42.988967 112.196075 0.491225 0.409249 -1.145510 -0.020814 0.000283 -0.000914 0.020836 -0.003192 0.015482 0.047509 -0.064998 -0.368762 -0.134401 0.030491 0.103910 19.777248 19.427866 0.001271 0.001830 17.079994 -0.089938 22.823884 2.858508 7 Co 5.667900 8.021099 12.477050 1.107320 88.460868 0.16138537E+04 0.49146455E+05 16.348769 13.279512 0.432864 2.045020 0.994951 42.957470 112.137057 0.490848 0.409762 -1.144995 0.000011 0.021417 0.000004 0.021417 0.000049 0.042708 0.000071 0.093668 -0.376292 -0.132952 0.015881 0.117071 19.767847 17.073118 -0.000098 -0.089018 19.419482 -0.000258 22.810940 2.854842 8 Co 5.667900 3.314701 0.000000 1.104602 88.724242 0.16203179E+04 0.49385015E+05 16.367212 13.296076 0.449439 2.049263 0.994948 43.019487 112.289736 0.491171 0.409146 -1.145602 -0.000010 -0.020541 0.000051 0.020541 -0.000464 -0.051844 -0.002271 0.047662 -0.345242 -0.127956 0.033742 0.094213 19.788717 17.088795 -0.000257 0.090971 19.437742 0.000277 22.839612 2.857786 9 H 6.314041 6.463673 0.970714 0.323060 0.508325 0.31388109E+01 0.25400512E+02 1.229314 1.177327 -1.359318 2.345339 0.998634 2.849664 8.272572 0.457055 1.655999 -0.638186 -0.025000 -0.000540 0.016495 0.029957 0.003539 -0.002964 0.016651 0.011529 0.000161 -0.020584 0.006547 0.014036 1.260921 1.573239 -0.012860 -0.184897 1.040200 0.024724 1.169324 -0.000136 10 H 9.223940 5.595351 23.604083 0.318795 0.531123 0.32139189E+01 0.25720386E+02 1.189792 1.132589 -1.065499 2.479804 0.999985 2.593532 7.081774 0.511355 1.496723 -0.665778 0.016883 -0.007581 -0.018872 0.026432 0.010462 -0.007950 0.004332 0.014989 -0.027220 -0.016608 -0.001819 0.018427 1.218438 1.201975 -0.142726 -0.217262 1.079220 0.231255 1.374120 -0.000012 11 H 6.600836 8.513186 23.494285 0.109684 0.962355 0.68159400E+01 0.65210652E+02 1.688154 1.584540 -1.178032 2.316082 0.995930 3.722308 10.777926 0.463448 1.381377 -0.685660 -0.010106 -0.024118 0.024996 0.036175 0.000028 -0.008567 0.001425 -0.009323 0.015542 -0.011653 0.001898 0.009755 1.746893 1.375143 0.132212 -0.127994 2.050088 -0.434642 1.815448 -0.000056 12 H 6.467074 10.759941 24.090688 0.114043 1.067712 0.76771394E+01 0.74694532E+02 1.729998 1.622129 -1.057039 2.378528 0.997232 3.521880 9.857851 0.489795 1.285294 -0.707226 -0.010457 0.011338 0.035528 0.038732 -0.000653 -0.007005 -0.002423 -0.009969 0.028798 -0.012204 -0.000032 0.012236 1.770237 1.389480 -0.066038 -0.319274 1.683989 0.209002 2.237241 0.000029 13 H 7.687940 0.503310 20.442399 0.112862 1.062585 0.75469227E+01 0.72461803E+02 1.673541 1.570122 -0.859837 2.469115 0.999217 3.319692 8.964267 0.520762 1.224977 -0.722220 0.014464 0.025596 -0.025643 0.039012 0.004045 -0.009592 -0.003758 -0.015581 0.027823 -0.016381 0.001376 0.015005 1.721752 1.335356 0.084076 -0.093463 2.090965 -0.393777 1.738934 -0.000224 14 H 7.908988 9.713647 19.836014 0.118744 1.082349 0.79676609E+01 0.77726195E+02 1.712236 1.629266 -0.914928 2.449641 0.998763 3.358424 9.210662 0.502557 1.249351 -0.717007 0.017519 -0.006661 -0.035063 0.039758 0.002580 -0.012265 -0.000887 -0.013335 0.033952 -0.017759 0.001015 0.016744 1.738755 1.423776 -0.066485 -0.226965 1.637070 0.226143 2.155418 -0.000421 15 H 8.049552 8.213921 1.262677 0.101721 1.095931 0.82871143E+01 0.80295439E+02 1.626702 1.581933 -0.603721 2.576278 0.999977 3.196801 8.276026 0.558232 1.132411 -0.747155 -0.007804 0.034092 -0.000799 0.034983 -0.000248 0.002611 -0.000827 -0.006332 -0.037303 -0.012890 0.003455 0.009435 1.625194 1.378769 -0.235288 -0.039246 2.096673 0.084366 1.400141 0.000141 16 H 8.561930 6.951113 2.063704 0.098413 1.103680 0.84670745E+01 0.83638994E+02 1.716524 1.661744 -0.697033 2.529937 0.999699 3.461527 9.469947 0.506996 1.222998 -0.722769 0.009775 -0.013294 0.028651 0.033063 0.007138 0.002435 -0.004844 0.011606 0.007107 -0.012376 0.004358 0.008018 1.733036 1.464332 -0.110957 0.217921 1.465071 -0.258837 2.269705 0.000125 17 H 10.194285 6.744801 0.541504 0.093733 1.082542 0.79037675E+01 0.76256422E+02 1.651761 1.569756 -0.636660 2.555098 0.999932 3.353032 8.879549 0.543003 1.169127 -0.735613 0.025201 -0.011549 0.018575 0.033369 -0.004722 0.009369 0.007626 0.004177 0.002113 -0.014586 0.003631 0.010954 1.695433 2.296149 -0.223581 0.325704 1.330685 -0.110703 1.459466 0.000192 18 H 9.534541 7.846641 24.577293 0.096921 1.099607 0.83984286E+01 0.81289896E+02 1.599540 1.567507 -0.637027 2.557392 0.999950 3.194983 8.149886 0.576787 1.097114 -0.756391 0.001353 0.028112 -0.019011 0.033963 0.004356 -0.000547 0.000158 -0.015866 0.018789 -0.012199 0.005918 0.006281 1.586043 1.424497 0.112388 -0.067240 1.823862 -0.356374 1.509770 -0.000328 19 H 5.021759 4.872127 13.447764 0.323434 0.507573 0.31332494E+01 0.25347849E+02 1.228865 1.176890 -1.358564 2.346238 0.998650 2.848361 8.271357 0.456722 1.657707 -0.637931 0.025063 0.000588 0.016530 0.030029 0.003614 0.003005 -0.016606 0.011586 0.000112 -0.020586 0.006612 0.013974 1.260458 1.572682 -0.012864 0.184859 1.039819 -0.024703 1.168873 -0.000197 20 H 2.111860 5.740449 11.127033 0.318518 0.532061 0.32214125E+01 0.25797058E+02 1.191412 1.134071 -1.065899 2.479267 0.999985 2.597350 7.096013 0.510878 1.497150 -0.665686 -0.016934 0.007487 -0.018793 0.026382 0.010390 0.007937 -0.004307 0.014953 -0.027457 -0.016572 -0.001826 0.018398 1.220132 1.203674 -0.142999 0.217696 1.080603 -0.231717 1.376119 0.000025 21 H 4.734964 2.822614 11.017235 0.109625 0.962562 0.68176735E+01 0.65229615E+02 1.688201 1.584592 -1.177502 2.316218 0.995943 3.722362 10.777324 0.463519 1.381115 -0.685711 0.010100 0.024147 0.024959 0.036167 -0.000025 0.008604 -0.001441 -0.009406 0.015630 -0.011718 0.001909 0.009809 1.746943 1.375164 0.132199 0.127963 2.050273 0.434615 1.815393 -0.000053 22 H 4.868726 0.575859 11.613638 0.114144 1.068917 0.76884980E+01 0.74838729E+02 1.731756 1.623665 -1.059937 2.377104 0.997210 3.525009 9.871428 0.489372 1.285827 -0.707096 0.010506 -0.011352 0.035501 0.038724 -0.000718 0.007046 0.002500 -0.009901 0.028878 -0.012228 -0.000073 0.012301 1.772088 1.390703 -0.066156 0.319768 1.685823 -0.209386 2.239739 -0.000013 23 H 3.647860 10.832490 7.965349 0.113044 1.062299 0.75444850E+01 0.72434118E+02 1.673400 1.569993 -0.860739 2.468760 0.999216 3.319150 8.963174 0.520709 1.225173 -0.722176 -0.014415 -0.025608 -0.025677 0.039024 0.004047 0.009581 0.003784 -0.015490 0.027885 -0.016341 0.001313 0.015027 1.721601 1.335249 0.084098 0.093469 2.090743 0.393740 1.738810 0.000180 24 H 3.426812 1.622153 7.358964 0.118875 1.081654 0.79614665E+01 0.77653599E+02 1.711857 1.628923 -0.914130 2.450174 0.998768 3.357116 9.207489 0.502456 1.249796 -0.716916 -0.017522 0.006660 -0.035090 0.039783 0.002541 0.012275 0.000871 -0.013337 0.033869 -0.017753 0.001030 0.016724 1.738364 1.423508 -0.066466 0.226888 1.636689 -0.226072 2.154895 0.000157 25 H 3.286248 3.121879 13.739727 0.101966 1.094821 0.82763495E+01 0.80164754E+02 1.625606 1.580913 -0.603720 2.576483 0.999977 3.194874 8.269566 0.558410 1.132422 -0.747156 0.007795 -0.034147 -0.000776 0.035034 -0.000239 -0.002622 0.000800 -0.006367 -0.037369 -0.012913 0.003454 0.009459 1.624093 1.377927 -0.235062 0.039195 2.095088 -0.084245 1.399265 -0.000145 26 H 2.773870 4.384687 14.540754 0.098469 1.103803 0.84682801E+01 0.83653171E+02 1.716568 1.661797 -0.697318 2.529813 0.999697 3.461587 9.469977 0.507022 1.222902 -0.722790 -0.009792 0.013229 0.028671 0.033059 0.007129 -0.002457 0.004831 0.011629 0.007221 -0.012387 0.004386 0.008001 1.733066 1.464360 -0.110935 -0.217894 1.465079 0.258789 2.269760 -0.000140 27 H 1.141515 4.590999 13.018554 0.093738 1.082451 0.79028003E+01 0.76243046E+02 1.651510 1.569534 -0.636403 2.555198 0.999933 3.352718 8.877831 0.543119 1.168939 -0.735659 -0.025203 0.011524 0.018577 0.033363 -0.004723 -0.009374 -0.007631 0.004167 0.002114 -0.014593 0.003634 0.010959 1.695164 2.295738 -0.223512 -0.325662 1.330497 0.110661 1.459257 0.000100 28 H 1.801259 3.489159 12.100243 0.097138 1.098898 0.83916425E+01 0.81209610E+02 1.599052 1.567041 -0.637315 2.557445 0.999950 3.193652 8.146352 0.576768 1.097349 -0.756334 -0.001365 -0.028158 -0.018998 0.033995 0.004385 0.000537 -0.000195 -0.015894 0.018782 -0.012225 0.005938 0.006287 1.585560 1.424058 0.112336 0.067196 1.823347 0.356209 1.509274 -0.000018 29 H 4.872127 6.314041 19.686289 0.323406 0.507783 0.31350710E+01 0.25366727E+02 1.229259 1.177271 -1.359478 2.345750 0.998641 2.849480 8.275768 0.456617 1.657819 -0.637909 0.000604 -0.025050 0.016559 0.030034 -0.003602 -0.016614 -0.002982 -0.011596 0.000082 -0.020590 0.006613 0.013977 1.260863 1.040150 0.012874 -0.024728 1.573169 -0.184905 1.169271 -0.000241 30 H 5.740449 9.223940 17.365558 0.318884 0.530934 0.32125114E+01 0.25706468E+02 1.189550 1.132374 -1.065585 2.479840 0.999985 2.593003 7.080110 0.511378 1.496808 -0.665764 0.007569 0.016901 -0.018886 0.026450 -0.010462 -0.004319 -0.007950 -0.014980 -0.027149 -0.016589 -0.001826 0.018415 1.218183 1.079008 0.142672 -0.231166 1.201724 -0.217183 1.373817 -0.000041 31 H 2.822614 6.600836 17.255760 0.109735 0.962040 0.68129834E+01 0.65174279E+02 1.687712 1.584142 -1.177222 2.316519 0.995934 3.721175 10.773428 0.463537 1.381282 -0.685683 0.024103 -0.010112 0.025002 0.036171 -0.000044 -0.001450 -0.008568 0.009330 0.015528 -0.011658 0.001901 0.009757 1.746418 2.049483 -0.132181 0.434502 1.374812 -0.127960 1.814960 -0.000144 32 H 0.575859 6.467074 17.852163 0.114218 1.067224 0.76725226E+01 0.74637309E+02 1.729372 1.621561 -1.057236 2.378531 0.997234 3.520701 9.853274 0.489924 1.285167 -0.707254 -0.011346 -0.010458 0.035550 0.038754 0.000651 0.002437 -0.006980 0.009918 0.028835 -0.012171 -0.000067 0.012238 1.769585 1.683315 0.066009 -0.208920 1.389038 -0.319139 2.236402 -0.000210 33 H 10.832490 7.687940 14.203874 0.112909 1.062514 0.75466279E+01 0.72462061E+02 1.673854 1.570396 -0.859435 2.469375 0.999218 3.319858 8.966441 0.520537 1.225452 -0.722112 -0.025584 0.014470 -0.025646 0.039008 -0.004026 0.003747 -0.009581 0.015560 0.027830 -0.016362 0.001375 0.014988 1.722088 2.091472 -0.084099 0.393898 1.335553 -0.093485 1.739240 -0.000050 34 H 1.622153 7.908988 13.597489 0.118739 1.082972 0.79741965E+01 0.77813287E+02 1.713579 1.630478 -0.915216 2.449531 0.998759 3.360022 9.219286 0.502071 1.250184 -0.716819 0.006630 0.017553 -0.035053 0.039759 -0.002568 0.000911 -0.012265 0.013303 0.033924 -0.017739 0.000996 0.016743 1.740143 1.638388 0.066572 -0.226437 1.424755 -0.227234 2.157285 -0.000151 35 H 3.121879 8.049552 19.978252 0.101845 1.095078 0.82784602E+01 0.80187503E+02 1.625598 1.580899 -0.603668 2.576416 0.999977 3.195229 8.269658 0.558546 1.132113 -0.747233 -0.034129 -0.007792 -0.000744 0.035015 0.000225 0.000809 0.002614 0.006387 -0.037381 -0.012916 0.003445 0.009471 1.624085 2.095086 0.235036 -0.084267 1.377908 -0.039195 1.399260 -0.000378 36 H 4.384687 8.561930 20.779279 0.098538 1.103246 0.84627832E+01 0.83585462E+02 1.716050 1.661309 -0.697183 2.529983 0.999700 3.460492 9.466282 0.507072 1.222978 -0.722777 0.013245 0.009786 0.028695 0.033085 -0.007141 0.004831 0.002446 -0.011647 0.007196 -0.012395 0.004375 0.008020 1.732547 1.464673 0.110897 0.258679 1.463964 0.217829 2.269003 -0.000159 37 H 4.590999 10.194285 19.257079 0.093779 1.082196 0.79003084E+01 0.76211328E+02 1.651104 1.569173 -0.636572 2.555176 0.999933 3.352070 8.875033 0.543252 1.168770 -0.735701 0.011529 0.025205 0.018600 0.033379 0.004709 -0.007640 0.009380 -0.004161 0.002120 -0.014595 0.003624 0.010970 1.694730 1.330197 0.223408 0.110604 2.295084 0.325489 1.458908 -0.000030 38 H 3.489159 9.534541 18.338768 0.096940 1.098448 0.83862516E+01 0.81135964E+02 1.597830 1.565891 -0.636890 2.557497 0.999950 3.193184 8.141314 0.577397 1.096444 -0.756568 -0.028148 0.001374 -0.018983 0.033978 -0.004380 -0.000174 -0.000538 0.015935 0.018738 -0.012232 0.005965 0.006267 1.584343 1.821789 -0.112183 0.355788 1.423047 -0.067126 1.508195 -0.000679 39 H 6.463673 5.021759 7.209239 0.322634 0.508854 0.31425654E+01 0.25435638E+02 1.229599 1.177582 -1.357894 2.345594 0.998644 2.850420 8.272501 0.457319 1.654737 -0.638379 -0.000474 0.024982 0.016439 0.029909 -0.003527 0.016692 0.002981 -0.011537 0.000228 -0.020624 0.006540 0.014084 1.261223 1.040417 0.012860 0.024732 1.573658 0.184983 1.169595 -0.000087 40 H 5.595351 2.111860 4.888508 0.318511 0.531946 0.32203273E+01 0.25785104E+02 1.191054 1.133734 -1.065532 2.479439 0.999985 2.596558 7.092420 0.511074 1.496764 -0.665758 -0.007534 -0.016886 -0.018786 0.026359 -0.010423 0.004326 0.007943 -0.014993 -0.027566 -0.016619 -0.001830 0.018449 1.219762 1.080298 0.142953 0.231629 1.203301 0.217624 1.375686 0.000045 41 H 8.513186 4.734964 4.778710 0.109589 0.963011 0.68218157E+01 0.65280515E+02 1.688813 1.585132 -1.178644 2.315614 0.995934 3.723957 10.783605 0.463405 1.381218 -0.685684 -0.024151 0.010070 0.024960 0.036162 0.000023 0.001416 0.008592 0.009382 0.015633 -0.011698 0.001903 0.009795 1.747600 2.051068 -0.132259 -0.434854 1.375605 0.128034 1.816128 0.000019 42 H 10.759941 4.868726 5.375113 0.113895 1.069639 0.76945604E+01 0.74906918E+02 1.731950 1.623847 -1.059790 2.376978 0.997206 3.525931 9.872212 0.489588 1.285102 -0.707248 0.011308 0.010473 0.035481 0.038684 0.000700 -0.002494 0.007049 0.009911 0.028867 -0.012228 -0.000071 0.012299 1.772288 1.686033 0.066163 0.209395 1.390833 0.319788 2.239999 0.000186 43 H 0.503310 3.647860 1.726824 0.112992 1.062375 0.75451390E+01 0.72441787E+02 1.673467 1.570053 -0.860435 2.468869 0.999218 3.319293 8.963573 0.520705 1.225159 -0.722179 0.025630 -0.014422 -0.025674 0.039039 -0.004069 -0.003790 0.009581 0.015570 0.027880 -0.016379 0.001342 0.015037 1.721674 2.090847 -0.084090 -0.393755 1.335307 0.093463 1.738868 0.000074 44 H 9.713647 3.426812 1.120439 0.118820 1.082121 0.79659444E+01 0.77709230E+02 1.712414 1.629428 -0.914581 2.449869 0.998765 3.358150 9.211433 0.502350 1.249869 -0.716896 -0.006678 -0.017490 -0.035074 0.039758 -0.002558 -0.000869 0.012265 0.013405 0.033950 -0.017786 0.001053 0.016733 1.738942 1.637247 0.066488 0.226164 1.423922 0.226988 2.155656 -0.000076 45 H 8.213921 3.286248 7.501202 0.101738 1.095839 0.82862155E+01 0.80284228E+02 1.626574 1.581815 -0.603663 2.576301 0.999977 3.196723 8.275586 0.558272 1.132365 -0.747165 0.034095 0.007800 -0.000841 0.034986 0.000249 -0.000820 -0.002622 0.006322 -0.037311 -0.012895 0.003465 0.009430 1.625067 2.096494 0.235261 0.084329 1.378666 0.039230 1.400042 0.000278 46 H 6.951113 2.773870 8.302229 0.098288 1.104298 0.84730542E+01 0.83711990E+02 1.717049 1.662231 -0.697124 2.529773 0.999697 3.462717 9.473678 0.506972 1.222853 -0.722798 -0.013298 -0.009782 0.028625 0.033043 -0.007133 -0.004846 -0.002451 -0.011551 0.007106 -0.012363 0.004366 0.007997 1.733572 1.465471 0.110993 -0.258932 1.464745 -0.218018 2.270499 0.000126 47 H 6.744801 1.141515 6.780029 0.093621 1.082929 0.79071876E+01 0.76296268E+02 1.651999 1.569970 -0.636495 2.555069 0.999932 3.353713 8.881217 0.543042 1.168939 -0.735656 -0.011558 -0.025183 0.018538 0.033338 0.004735 0.007612 -0.009350 -0.004171 0.002105 -0.014571 0.003644 0.010927 1.695684 1.330851 0.223620 -0.110717 2.296530 -0.325799 1.459671 0.000264 48 H 7.846641 1.801259 5.861718 0.096997 1.099567 0.83982017E+01 0.81288617E+02 1.599636 1.567596 -0.637256 2.557343 0.999950 3.194875 8.150137 0.576699 1.097269 -0.756351 0.028107 -0.001336 -0.019043 0.033977 -0.004364 0.000168 0.000547 0.015836 0.018800 -0.012192 0.005906 0.006286 1.586141 1.824021 -0.112399 -0.356411 1.424561 0.067239 1.509841 0.000194 49 H 5.021759 6.463673 23.983386 0.322870 0.508620 0.31409995E+01 0.25421481E+02 1.229548 1.177543 -1.358843 2.345356 0.998636 2.850303 8.273711 0.457147 1.655454 -0.638268 0.024992 -0.000525 -0.016475 0.029938 -0.003536 -0.002969 -0.016670 0.011541 0.000176 -0.020606 0.006550 0.014055 1.261166 1.573554 0.012862 -0.184950 1.040388 -0.024733 1.169555 -0.000168 50 H 2.111860 5.595351 1.350017 0.318749 0.531284 0.32151709E+01 0.25733106E+02 1.190051 1.132823 -1.065386 2.479787 0.999985 2.594158 7.084031 0.511289 1.496756 -0.665769 -0.016855 -0.007595 0.018856 0.026407 -0.010467 -0.007941 -0.004339 0.015001 -0.027316 -0.016621 -0.001823 0.018444 1.218712 1.202253 0.142778 -0.217343 1.079444 -0.231336 1.374438 0.000037 51 H 4.734964 8.513186 1.459815 0.109673 0.962497 0.68172402E+01 0.65226325E+02 1.688316 1.584687 -1.178254 2.315941 0.995930 3.722735 10.779496 0.463428 1.381369 -0.685660 0.010092 -0.024122 -0.024997 0.036174 -0.000023 -0.008568 -0.001415 -0.009322 0.015551 -0.011654 0.001898 0.009756 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0.65165296E+02 1.687661 1.584100 -1.177298 2.316510 0.995933 3.721047 10.773224 0.463518 1.381369 -0.685666 -0.024105 -0.010121 -0.025005 0.036176 0.000043 -0.001448 0.008566 0.009324 0.015527 -0.011654 0.001899 0.009755 1.746365 2.049407 0.132173 0.434475 1.374789 0.127951 1.814898 0.000066 72 H 10.759941 6.467074 7.101937 0.114248 1.067116 0.76717255E+01 0.74629575E+02 1.729458 1.621636 -1.057020 2.378657 0.997236 3.520707 9.854137 0.489827 1.285420 -0.707200 0.011349 -0.010462 -0.035549 0.038756 -0.000646 0.002431 0.006982 0.009935 0.028810 -0.012176 -0.000054 0.012231 1.769675 1.683400 -0.066011 -0.208927 1.389103 0.319164 2.236521 0.000194 73 H 0.503310 7.687940 10.750226 0.112928 1.062681 0.75482449E+01 0.72482718E+02 1.674136 1.570646 -0.859557 2.469295 0.999217 3.320299 8.968454 0.520446 1.225580 -0.722081 0.025583 0.014465 0.025641 0.039003 0.004027 0.003745 0.009584 0.015574 0.027841 -0.016372 0.001381 0.014990 1.722389 2.091897 0.084114 0.393977 1.335751 0.093504 1.739520 0.000108 74 H 9.713647 7.908988 11.356611 0.118737 1.083198 0.79765039E+01 0.77842992E+02 1.713948 1.630816 -0.915412 2.449411 0.998757 3.360591 9.221876 0.501961 1.250342 -0.716782 -0.006628 0.017549 0.035047 0.039752 0.002569 0.000913 0.012268 0.013315 0.033934 -0.017747 0.001000 0.016747 1.740525 1.638777 -0.066593 -0.226517 1.425031 0.227295 2.157766 -0.000074 75 H 8.213921 8.049552 4.975848 0.101856 1.095370 0.82815731E+01 0.80227302E+02 1.626057 1.581333 -0.603696 2.576376 0.999977 3.195826 8.272410 0.558382 1.132309 -0.747181 0.034112 -0.007801 0.000753 0.035001 -0.000236 0.000818 -0.002610 0.006366 -0.037348 -0.012904 0.003447 0.009457 1.624546 2.095736 -0.235144 -0.084312 1.378274 0.039219 1.399629 0.000261 76 H 6.951113 8.561930 4.174821 0.098535 1.103302 0.84635516E+01 0.83596676E+02 1.716253 1.661501 -0.697143 2.529986 0.999700 3.460814 9.468007 0.506979 1.223150 -0.722737 -0.013255 0.009780 -0.028686 0.033080 0.007132 0.004836 -0.002435 -0.011655 0.007194 -0.012390 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-0.648749 51.338107 0.81200629E+03 0.21721757E+05 11.138409 8.970129 -0.409207 1.883042 0.995855 30.848468 86.600632 0.616171 0.371594 -1.124955 -0.016731 -0.012224 0.006082 0.021596 0.002728 -0.037608 -0.005318 -0.002359 -0.060584 -0.046107 0.010288 0.035819 13.014258 12.393512 5.180283 -1.995505 13.018990 -2.799133 13.630274 0.044155 203 O 4.182910 8.043884 13.914406 -0.587599 40.901900 0.60883183E+03 0.15145633E+05 9.558049 7.718174 0.157525 2.081078 0.996741 28.969648 78.260645 0.671047 0.366913 -1.129254 -0.008569 0.005982 0.030446 0.032190 0.034231 -0.000108 -0.003565 -0.111788 0.127417 -0.086785 0.039814 0.046971 11.282732 10.242434 2.147589 -4.796244 8.291177 -3.843140 15.314584 0.029102 204 O 4.747433 6.736866 15.643725 -0.576500 44.458368 0.66553142E+03 0.16917847E+05 10.096731 8.104039 -0.035855 2.026006 0.995530 28.816016 78.525071 0.651124 0.370055 -1.127580 -0.015997 0.015238 -0.029639 0.036967 -0.036888 0.039406 0.013776 -0.047949 -0.034267 -0.068323 0.017579 0.050743 11.912925 17.024872 -3.021969 4.255973 7.725147 -1.913205 10.988757 0.031826 205 O 8.865729 6.815083 15.608790 -0.567009 42.677480 0.59388612E+03 0.14650038E+05 9.776878 7.602409 0.113470 2.083837 0.996479 27.987995 74.751880 0.680362 0.364948 -1.133263 0.018884 0.011810 0.034866 0.041373 -0.014556 0.045817 0.015260 -0.101205 -0.045355 -0.080104 0.018523 0.061581 11.754017 18.005090 0.721333 4.917795 6.140418 0.605248 11.116542 0.032492 206 O 9.446122 6.759538 17.757338 -0.568993 41.312915 0.56156456E+03 0.13660804E+05 9.567578 7.353064 0.251656 2.118635 0.998055 28.180623 74.752641 0.697367 0.361051 -1.136265 0.002011 0.019168 -0.021702 0.029025 -0.033006 -0.032841 -0.004278 -0.102553 0.122279 -0.089585 0.038273 0.051312 11.588787 11.966767 1.358458 -5.836488 6.171004 -1.799111 16.628591 0.037734 207 O 6.482944 6.794679 17.767319 -0.648890 51.372794 0.81265018E+03 0.21746611E+05 11.150588 8.979534 -0.437624 1.874693 0.995531 30.857430 86.684222 0.615153 0.372079 -1.124417 -0.010388 0.018414 0.007141 0.022316 -0.002811 -0.004798 0.036581 0.001873 -0.058912 -0.044742 0.009809 0.034933 13.028949 13.031422 -5.184633 -2.802568 12.405507 1.996454 13.649918 0.044475 208 O 7.152890 3.291916 1.437356 -0.587558 40.876702 0.60844968E+03 0.15132319E+05 9.548519 7.711335 0.173943 2.085542 0.996875 28.977520 78.247879 0.671985 0.366493 -1.129685 0.008578 -0.005554 0.030840 0.032489 0.034374 -0.000312 0.002505 -0.114524 0.123989 -0.087460 0.040390 0.047070 11.270403 10.231320 2.144379 4.790625 8.282601 3.836709 15.297288 0.030749 209 O 6.588367 4.598934 3.166675 -0.578074 44.466581 0.66579024E+03 0.16922612E+05 10.086224 8.096279 -0.005466 2.034396 0.995758 28.839670 78.532864 0.652697 0.369203 -1.128461 0.015843 -0.016382 -0.030607 0.038159 -0.036342 -0.039128 -0.018421 -0.051913 -0.034405 -0.070552 0.020101 0.050451 11.899545 17.006057 -3.018310 -4.249643 7.717077 1.909540 10.975501 0.030284 210 O 2.470071 4.520717 3.131740 -0.568342 42.687246 0.59407084E+03 0.14654016E+05 9.771767 7.598288 0.142223 2.092111 0.996730 28.005235 74.767815 0.681339 0.364439 -1.133792 -0.017614 -0.010505 0.035555 0.041045 -0.014129 -0.043976 -0.019924 -0.105478 -0.050991 -0.080469 0.014310 0.066159 11.747896 17.996264 0.721057 -4.915964 6.137367 -0.604835 11.110057 0.030650 211 O 1.889678 4.576262 5.280288 -0.569979 41.326747 0.56177627E+03 0.13667194E+05 9.569543 7.354294 0.238937 2.114419 0.998059 28.186098 74.769687 0.697333 0.361035 -1.136281 -0.001125 -0.018783 -0.023323 0.029967 -0.033721 0.033973 0.005422 -0.103524 0.118105 -0.090435 0.039885 0.050550 11.591833 11.972263 1.359438 5.839289 6.172372 1.799696 16.630865 0.038936 212 O 4.852856 4.541121 5.290269 -0.648217 51.322391 0.81169243E+03 0.21710161E+05 11.133014 8.965645 -0.399019 1.885865 0.995999 30.847377 86.576837 0.616640 0.371367 -1.125185 0.011405 -0.017196 0.005051 0.021244 -0.003770 0.005965 -0.037135 0.002843 -0.059680 -0.045582 0.009776 0.035805 13.007909 13.011473 -5.176947 2.799694 12.386709 -1.995656 13.625544 0.044133 213 O 3.291916 7.152890 4.801169 -0.588198 40.884483 0.60856802E+03 0.15136428E+05 9.551695 7.713664 0.169509 2.084530 0.996808 28.974646 78.250399 0.671658 0.366643 -1.129537 -0.005224 0.008386 -0.030772 0.032319 0.034714 -0.003093 -0.000022 0.112484 0.126049 -0.087106 0.040201 0.046905 11.274500 8.285340 2.145488 -3.838594 10.235142 -4.792635 15.303017 0.029648 214 O 4.598934 6.588367 3.071850 -0.574751 44.377476 0.66409010E+03 0.16872062E+05 10.084872 8.095330 -0.035047 2.026685 0.995545 28.786883 78.424440 0.651466 0.370061 -1.127575 -0.015418 0.015327 0.029990 0.037041 -0.036420 0.014811 0.039496 0.048477 -0.035674 -0.068710 0.018280 0.050431 11.897878 7.716475 -3.018090 -1.909930 17.002593 4.249553 10.974566 0.032499 215 O 4.520717 2.470071 3.106785 -0.565666 42.611850 0.59277426E+03 0.14615691E+05 9.767078 7.595171 0.113963 2.084225 0.996548 27.964610 74.670578 0.680705 0.364936 -1.133278 -0.011766 -0.018200 -0.034974 0.041145 -0.013977 0.016130 0.045479 0.101916 -0.047987 -0.080045 0.017505 0.062540 11.741792 6.134992 0.720848 0.604846 17.986510 4.912510 11.103875 0.032496 216 O 4.576262 1.889678 0.958237 -0.567049 41.227382 0.56019128E+03 0.13619160E+05 9.556036 7.345226 0.244447 2.116943 0.998042 28.145195 74.637921 0.697569 0.361165 -1.136167 -0.019709 -0.001869 0.022187 0.029735 -0.033033 -0.004409 -0.032678 0.101915 0.119775 -0.088943 0.038346 0.050597 11.573838 6.164366 1.356501 -1.796211 11.951524 -5.828068 16.605624 0.040192 217 O 4.541121 4.852856 0.948256 -0.648111 51.337323 0.81195220E+03 0.21720922E+05 11.139673 8.970710 -0.417346 1.880498 0.995800 30.850492 86.620214 0.616033 0.371667 -1.124850 -0.018168 0.010176 -0.005734 0.021599 -0.004006 0.036713 -0.005452 -0.002985 -0.058456 -0.044950 0.009621 0.035329 13.016013 12.393696 -5.179689 1.996289 13.018518 -2.801456 13.635825 0.044141 218 O 8.043884 4.182910 17.278219 -0.587161 40.892789 0.60871192E+03 0.15141070E+05 9.553043 7.714563 0.165947 2.083066 0.996847 28.977634 78.264041 0.671613 0.366642 -1.129525 0.006527 -0.008825 -0.030619 0.032527 0.033759 0.002517 -0.000205 0.115301 0.124560 -0.087573 0.040507 0.047066 11.276207 8.286745 2.145533 3.839946 10.235961 4.792894 15.305915 0.030845 219 O 6.736866 4.747433 15.548900 -0.581075 44.584495 0.66793659E+03 0.16990261E+05 10.101295 8.107420 0.000518 2.035340 0.995813 28.887070 78.683628 0.652499 0.369030 -1.128631 0.016854 -0.016479 0.030139 0.038262 -0.036750 -0.019060 -0.038980 0.051979 -0.032384 -0.070917 0.020484 0.050433 11.918609 7.727794 -3.023085 1.912912 17.035098 -4.257034 10.992936 0.028443 220 O 6.815083 8.865729 15.583835 -0.571043 42.792203 0.59581148E+03 0.14707751E+05 9.786991 7.609122 0.148305 2.093477 0.996722 28.044089 74.899792 0.680890 0.364411 -1.133810 0.009812 0.018021 -0.035536 0.041035 -0.014698 -0.020844 -0.043795 0.104880 -0.049198 -0.080436 0.014375 0.066060 11.767363 6.145710 0.722046 -0.605348 18.027022 -4.925087 11.129357 0.029463 221 O 6.759538 9.446122 13.435287 -0.573213 41.460812 0.56391171E+03 0.13732205E+05 9.588519 7.367116 0.246935 2.115996 0.998087 28.237978 74.943667 0.696886 0.360924 -1.136366 0.017603 0.001367 0.022819 0.028852 -0.033864 0.005634 0.034100 0.103966 0.120750 -0.091127 0.040030 0.051096 11.616640 6.183485 1.362938 1.804537 11.998588 5.853650 16.667846 0.035176 222 O 6.794679 6.482944 13.425306 -0.648872 51.343491 0.81211753E+03 0.21725544E+05 11.139275 8.970828 -0.409515 1.882922 0.995854 30.850469 86.608739 0.616136 0.371601 -1.124946 0.016744 -0.012211 -0.006270 0.021652 -0.002702 -0.037590 0.005312 -0.002323 -0.060663 -0.046100 0.010295 0.035805 13.015269 12.394215 -5.180512 -1.995638 13.019790 2.799235 13.631803 0.044066 223 O 7.152890 8.043884 11.039694 -0.587615 40.908638 0.60894648E+03 0.15149250E+05 9.559185 7.718977 0.157685 2.081098 0.996741 28.971697 78.269039 0.671000 0.366920 -1.129245 0.008540 0.005954 -0.030481 0.032210 -0.034249 -0.000118 0.003585 -0.111740 0.127431 -0.086776 0.039790 0.046986 11.284230 10.244182 -2.148028 -4.797239 8.292072 3.843563 15.316436 0.029492 224 O 6.588367 6.736866 9.310375 -0.576451 44.454496 0.66545409E+03 0.16915320E+05 10.095993 8.103419 -0.035475 2.026146 0.995528 28.814633 78.518948 0.651170 0.370041 -1.127595 0.015980 0.015221 0.029651 0.036963 0.036887 0.039387 -0.013782 -0.047997 -0.034235 -0.068318 0.017575 0.050743 11.912153 17.023892 3.021880 4.255688 7.724797 1.913118 10.987769 0.032109 225 O 2.470071 6.815083 9.345310 -0.567155 42.684153 0.59398867E+03 0.14653254E+05 9.778017 7.603136 0.113804 2.083906 0.996484 27.990025 74.759947 0.680317 0.364954 -1.133254 -0.018852 0.011885 -0.034917 0.041423 0.014573 0.045791 -0.015251 -0.101200 -0.045241 -0.080080 0.018518 0.061561 11.755702 18.008524 -0.721528 4.918356 6.141137 -0.605366 11.117444 0.032706 226 O 1.889678 6.759538 7.196762 -0.568864 41.308747 0.56149145E+03 0.13658646E+05 9.567352 7.352877 0.251810 2.118758 0.998052 28.177275 74.743886 0.697331 0.361079 -1.136237 -0.002128 0.019330 0.021683 0.029126 0.032979 -0.032661 0.004194 -0.102193 0.122395 -0.089350 0.038074 0.051276 11.588555 11.966769 -1.358407 -5.836463 6.170879 1.799011 16.628018 0.038544 227 O 4.852856 6.794679 7.186781 -0.648761 51.363419 0.81246551E+03 0.21740499E+05 11.149589 8.978742 -0.438154 1.874606 0.995525 30.853519 86.671760 0.615155 0.372098 -1.124399 0.010444 0.018403 -0.007038 0.022300 0.002884 -0.004821 -0.036584 0.001828 -0.058847 -0.044725 0.009746 0.034979 13.027864 13.030586 5.184331 -2.802515 12.404887 -1.996510 13.648120 0.044673 228 O 4.182910 3.291916 23.516744 -0.587250 40.861422 0.60818824E+03 0.15124118E+05 9.546024 7.709568 0.172806 2.085229 0.996875 28.972442 78.228528 0.672080 0.366483 -1.129698 -0.008640 -0.005807 -0.030661 0.032380 -0.034184 -0.000306 -0.002415 -0.115032 0.123724 -0.087535 0.040391 0.047144 11.267104 10.227510 -2.143475 4.788468 8.280683 -3.835716 15.293121 0.030611 229 O 4.747433 4.598934 21.787425 -0.579125 44.503650 0.66648855E+03 0.16944543E+05 10.090696 8.099733 -0.003546 2.034703 0.995774 28.855102 78.580674 0.652663 0.369131 -1.128533 -0.016169 -0.016544 0.030576 0.038341 0.036607 -0.039117 0.018837 -0.051928 -0.033456 -0.070857 0.020364 0.050493 11.904953 17.013944 3.019476 -4.251554 7.720119 -1.910372 10.980795 0.029598 230 O 8.865729 4.520717 21.822360 -0.568907 42.698901 0.59428322E+03 0.14660442E+05 9.773165 7.599419 0.144504 2.092824 0.996715 28.010000 74.781527 0.681324 0.364417 -1.133818 0.017832 -0.010220 -0.035500 0.041021 0.014479 -0.043877 0.020451 -0.105342 -0.050186 -0.080521 0.014291 0.066230 11.749425 17.997912 -0.721048 -4.916821 6.138066 0.604805 11.112298 0.030247 231 O 9.446122 4.576262 19.673812 -0.570311 41.343160 0.56204138E+03 0.13675165E+05 9.571373 7.355538 0.240130 2.114614 0.998068 28.194339 74.794084 0.697349 0.360987 -1.136326 0.001123 -0.018366 0.023358 0.029735 0.033869 0.034042 -0.005640 -0.103344 0.118359 -0.090534 0.039994 0.050540 11.594147 11.974321 -1.359722 5.840499 6.173384 -1.800127 16.634737 0.037942 232 O 6.482944 4.541121 19.663831 -0.647765 51.300242 0.81128212E+03 0.21697045E+05 11.131826 8.965038 -0.403940 1.884649 0.995936 30.837309 86.552141 0.616473 0.371504 -1.125050 -0.011594 -0.017043 -0.005399 0.021308 0.003345 0.005894 0.037120 0.002721 -0.059454 -0.045528 0.009892 0.035636 13.006172 13.009636 5.175966 2.798642 12.385128 1.994993 13.623751 0.044362 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 23.970042 The total net atomic charge of the unit cell is 0.000003 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 116474 The rms potential error without charges in kcal/mol is= 6.11717 The rms potential error with partial charges in kcal/mol is= 0.79483 The RRMSE value at monopole order= 0.12993 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.78068 The RRMSE value at monopole order with cloud penetration is= 0.12762 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.37618 The RRMSE value at dipole order= 0.06150 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.38346 The RRMSE value at dipole order with cloud penetration= 0.06269 ****************************************************** 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.