102 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.383700 0.000000 0.000000 }, { 0.000000 8.383700 0.000000 }, { 0.000000 0.000000 16.847300 }] Co 4.191850 4.191850 12.635475 0.595690 Co 4.191850 4.191850 4.211825 0.777054 H 4.514622 2.610684 15.347890 0.087134 H 3.279703 1.443673 0.047172 0.121160 H -0.034373 2.407799 14.815516 0.125946 H 1.297797 3.573971 13.346431 0.098369 H 0.867713 1.107487 1.039478 0.103871 H 3.869078 5.773016 15.347890 0.087134 H 5.103997 6.940027 0.047172 0.121159 H 0.034373 5.975901 14.815516 0.125946 H 7.085903 4.809729 13.346431 0.098369 H 7.515987 7.276213 1.039478 0.103872 H 2.610684 3.869078 1.499410 0.086592 H 1.443673 5.103997 16.800128 0.121303 H 2.407799 0.034373 2.031784 0.126095 H 3.573971 7.085903 3.500869 0.098006 H 1.107487 7.515987 15.807822 0.104127 H 5.773016 4.514622 1.499410 0.086592 H 6.940027 3.279703 16.800128 0.121303 H 5.975901 -0.034373 2.031784 0.126095 H 4.809729 1.297797 3.500869 0.098004 H 7.276213 0.867713 15.807822 0.104127 H 4.514622 5.773016 6.924240 0.086589 H 3.279703 6.940027 8.470822 0.121302 H -0.034373 5.975901 6.391866 0.126092 H 1.297797 4.809729 4.922781 0.097998 H 0.867713 7.276213 9.463128 0.104122 H 3.869078 2.610684 6.924240 0.086590 H 5.103997 1.443673 8.470822 0.121302 H 0.034373 2.407799 6.391866 0.126091 H 7.085903 3.573971 4.922781 0.098000 H 7.515987 1.107487 9.463128 0.104122 H 2.610684 4.514622 9.923060 0.087133 H 1.443673 3.279703 8.376478 0.121158 H 2.407799 -0.034373 10.455434 0.125944 H 3.573971 1.297797 11.924519 0.098364 H 1.107487 0.867713 7.384172 0.103867 H 5.773016 3.869078 9.923060 0.087132 H 6.940027 5.103997 8.376478 0.121157 H 5.975901 0.034373 10.455434 0.125944 H 4.809729 7.085903 11.924519 0.098364 H 7.276213 7.515987 7.384172 0.103867 C 3.582355 2.561220 15.235013 0.076929 C 2.848865 1.852798 16.166501 -0.202826 C 1.458764 1.745738 16.021108 0.135242 C 0.896888 2.422889 14.944566 -0.215268 C 1.704406 3.120413 14.062947 0.089941 C 0.676648 0.863186 0.099399 -0.090052 C 4.801345 5.822480 15.235013 0.076928 C 5.534835 6.530902 16.166501 -0.202825 C 6.924936 6.637962 16.021108 0.135242 C 7.486812 5.960811 14.944566 -0.215268 C 6.679294 5.263287 14.062947 0.089941 C 7.707052 7.520514 0.099399 -0.090051 C 2.561220 4.801345 1.612287 0.083147 C 1.852798 5.534835 0.680799 -0.202373 C 1.745738 6.924936 0.826192 0.138615 C 2.422889 7.486812 1.902734 -0.214176 C 3.120413 6.679294 2.784353 0.095418 C 0.863186 7.707052 16.747901 -0.090959 C 5.822480 3.582355 1.612287 0.083136 C 6.530902 2.848865 0.680799 -0.202375 C 6.637962 1.458764 0.826192 0.138603 C 5.960811 0.896888 1.902734 -0.214176 C 5.263287 1.704406 2.784353 0.095401 C 7.520514 0.676648 16.747901 -0.090957 C 3.582355 5.822480 6.811363 0.083134 C 2.848865 6.530902 7.742851 -0.202376 C 1.458764 6.637962 7.597458 0.138605 C 0.896888 5.960811 6.520916 -0.214178 C 1.704406 5.263287 5.639297 0.095399 C 0.676648 7.520514 8.523049 -0.090957 C 4.801345 2.561220 6.811363 0.083145 C 5.534835 1.852798 7.742851 -0.202374 C 6.924936 1.745738 7.597458 0.138618 C 7.486812 2.422889 6.520916 -0.214178 C 6.679294 3.120413 5.639297 0.095417 C 7.707052 0.863186 8.523049 -0.090959 C 2.561220 3.582355 10.035937 0.076927 C 1.852798 2.848865 9.104449 -0.202825 C 1.745738 1.458764 9.249842 0.135246 C 2.422889 0.896888 10.326384 -0.215270 C 3.120413 1.704406 11.208003 0.089940 C 0.863186 0.676648 8.324251 -0.090052 C 5.822480 4.801345 10.035937 0.076926 C 6.530902 5.534835 9.104449 -0.202825 C 6.637962 6.924936 9.249842 0.135246 C 5.960811 7.486812 10.326384 -0.215270 C 5.263287 6.679294 11.208003 0.089940 C 7.520514 7.707052 8.324251 -0.090050 N 3.038337 3.181782 14.181552 -0.192480 N 5.345363 5.201918 14.181552 -0.192480 N 3.181782 5.345363 2.665748 -0.224179 N 5.201918 3.038337 2.665748 -0.224164 N 3.038337 5.201918 5.757902 -0.224166 N 5.345363 3.181782 5.757902 -0.224180 N 3.181782 3.038337 11.089398 -0.192480 N 5.201918 5.345363 11.089398 -0.192480 F 2.787916 5.595784 12.635475 -0.577521 F 5.595784 2.787916 12.635475 -0.577521 F 5.595784 5.595784 4.211825 -0.627952 F 2.787916 2.787916 4.211825 -0.627943 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 4.191850 4.191850 12.635475 0.595690 106.719533 0.22095872E+04 0.73100999E+05 18.527757 15.453447 0.936625 2.090123 0.993835 53.962803 148.906314 0.456797 0.405295 -1.143197 -0.000000 0.000000 0.000001 0.000001 -0.164912 -0.000005 -0.000004 -0.000001 -0.344017 -0.114673 -0.107575 0.222248 21.791470 19.191661 6.234755 -0.000002 19.191659 -0.000003 26.991091 1.129351 2 Co 4.191850 4.191850 4.211825 0.777054 100.649828 0.20496494E+04 0.66164543E+05 17.529877 14.656481 1.269608 2.218564 0.993668 49.880890 133.421427 0.482780 0.393017 -1.158696 0.000000 0.000001 0.000001 0.000001 0.135125 -0.000025 0.000022 0.000006 -0.573216 -0.191072 -0.039589 0.230661 20.587941 18.189649 -5.753463 0.000001 18.189653 -0.000001 25.384520 2.892066 3 H 4.514622 2.610684 15.347890 0.087134 1.181180 0.88164644E+01 0.89822604E+02 1.922669 1.791888 -1.406380 2.202829 0.991949 4.005727 11.911064 0.440206 1.365711 -0.688638 0.044044 0.000388 0.001143 0.044061 0.000314 0.001966 -0.009519 0.023223 -0.018456 -0.017011 0.002123 0.014888 1.979929 2.769814 0.136563 0.178584 1.552386 -0.059617 1.617586 -0.000008 4 H 3.279703 1.443673 0.047172 0.121160 0.947666 0.69395793E+01 0.66726044E+02 1.675014 1.603751 -1.194450 2.315683 0.994761 3.699629 10.756639 0.458323 1.389863 -0.684268 0.013534 -0.012642 0.026185 0.032073 0.003866 0.000525 -0.006803 0.012648 0.010491 -0.012057 0.004752 0.007305 1.694613 1.654672 -0.113939 0.279169 1.601619 -0.336478 1.827548 0.000177 5 H -0.034373 2.407799 14.815516 0.125946 1.073415 0.79540305E+01 0.78598841E+02 1.780560 1.686837 -1.200531 2.316456 0.995284 3.635001 10.479255 0.462048 1.341498 -0.695054 -0.033865 -0.000446 -0.008433 0.034902 0.000307 0.001678 -0.009570 0.019451 0.002308 -0.015727 0.005862 0.009865 1.812992 2.430140 0.049552 -0.012719 1.497651 -0.113473 1.511184 0.000161 6 H 1.297797 3.573971 13.346431 0.098369 1.173583 0.87322609E+01 0.88118900E+02 1.876705 1.757575 -1.058165 2.373556 0.996580 3.708021 10.719844 0.457543 1.326576 -0.698642 -0.023230 0.024125 -0.037435 0.050230 -0.003243 0.010190 -0.010582 0.021152 0.006952 -0.017580 -0.001718 0.019299 1.917058 1.756400 -0.197823 0.231549 1.733893 -0.431720 2.260880 -0.000046 7 H 0.867713 1.107487 1.039478 0.103871 1.097683 0.89612183E+01 0.90520114E+02 1.764739 1.753178 -0.873035 2.456114 0.997016 3.643326 10.351569 0.471424 1.286223 -0.707918 0.006367 0.008731 0.038618 0.040102 0.005415 0.000671 0.003986 -0.001154 0.022255 -0.009451 0.000223 0.009228 1.769069 1.675385 0.009169 0.124138 1.659488 0.102666 1.972334 -0.000233 8 H 3.869078 5.773016 15.347890 0.087134 1.181177 0.88164318E+01 0.89822185E+02 1.922665 1.791885 -1.406377 2.202831 0.991949 4.005719 11.911033 0.440207 1.365711 -0.688638 -0.044044 -0.000389 0.001143 0.044061 0.000314 -0.001966 0.009519 0.023223 -0.018456 -0.017011 0.002123 0.014888 1.979925 2.769807 0.136563 -0.178583 1.552383 0.059617 1.617583 -0.000008 9 H 5.103997 6.940027 0.047172 0.121159 0.947669 0.69396115E+01 0.66726436E+02 1.675018 1.603755 -1.194456 2.315680 0.994760 3.699639 10.756677 0.458323 1.389863 -0.684268 -0.013534 0.012642 0.026185 0.032073 0.003866 -0.000525 0.006803 0.012648 0.010490 -0.012057 0.004752 0.007305 1.694617 1.654676 -0.113939 -0.279170 1.601623 0.336480 1.827553 0.000177 10 H 0.034373 5.975901 14.815516 0.125946 1.073413 0.79540124E+01 0.78598620E+02 1.780559 1.686835 -1.200528 2.316458 0.995284 3.634997 10.479242 0.462048 1.341499 -0.695054 0.033865 0.000446 -0.008433 0.034902 0.000307 -0.001678 0.009570 0.019451 0.002307 -0.015727 0.005862 0.009865 1.812990 2.430138 0.049552 0.012719 1.497649 0.113473 1.511183 0.000161 11 H 7.085903 4.809729 13.346431 0.098369 1.173583 0.87322580E+01 0.88118864E+02 1.876705 1.757574 -1.058165 2.373556 0.996580 3.708021 10.719844 0.457543 1.326576 -0.698642 0.023230 -0.024125 -0.037435 0.050230 -0.003243 -0.010190 0.010582 0.021152 0.006952 -0.017580 -0.001718 0.019299 1.917057 1.756400 -0.197822 -0.231549 1.733893 0.431720 2.260879 -0.000046 12 H 7.515987 7.276213 1.039478 0.103872 1.097688 0.89612635E+01 0.90520689E+02 1.764743 1.753182 -0.873040 2.456111 0.997016 3.643336 10.351606 0.471424 1.286222 -0.707918 -0.006367 -0.008731 0.038618 0.040102 0.005415 -0.000671 -0.003986 -0.001154 0.022254 -0.009451 0.000223 0.009228 1.769074 1.675389 0.009169 -0.124139 1.659492 -0.102667 1.972339 -0.000234 13 H 2.610684 3.869078 1.499410 0.086592 1.179268 0.87983393E+01 0.89597945E+02 1.921141 1.790455 -1.405350 2.203318 0.991967 4.005712 11.911013 0.440201 1.366336 -0.688512 0.000282 -0.044345 -0.001452 0.044370 -0.000270 0.008974 0.002036 -0.023079 -0.019931 -0.016518 0.001449 0.015069 1.978310 1.550937 -0.136477 0.059367 2.768018 0.178483 1.615975 -0.000151 14 H 1.443673 5.103997 16.800128 0.121303 0.948115 0.69429638E+01 0.66766761E+02 1.675480 1.604082 -1.195962 2.315000 0.994751 3.700105 10.758701 0.458301 1.389759 -0.684281 -0.012648 -0.013617 -0.026065 0.032012 -0.003790 0.006867 0.000509 -0.012607 0.010332 -0.012042 0.004733 0.007308 1.695086 1.602027 0.114149 0.336797 1.655005 0.279505 1.828227 0.000279 15 H 2.407799 0.034373 2.031784 0.126095 1.075273 0.79747540E+01 0.78915162E+02 1.788014 1.693185 -1.202862 2.315544 0.995218 3.648305 10.551345 0.459134 1.348103 -0.693671 -0.000307 0.033770 0.008350 0.034788 0.000048 0.009969 0.001267 -0.019345 0.001310 -0.015969 0.006133 0.009837 1.820954 1.502956 -0.049918 0.114184 2.443226 -0.012589 1.516679 0.000321 16 H 3.573971 7.085903 3.500869 0.098006 1.164409 0.86450946E+01 0.87001480E+02 1.865932 1.748119 -1.039063 2.382862 0.996800 3.689942 10.645320 0.459141 1.325572 -0.698929 0.024571 0.023832 0.037298 0.050625 0.003569 0.010513 0.010438 -0.020125 0.006706 -0.017110 -0.002291 0.019402 1.905722 1.724279 0.196187 0.428099 1.746159 0.229916 2.246728 -0.000060 17 H 1.107487 7.515987 15.807822 0.104127 1.096504 0.89472183E+01 0.90327631E+02 1.762397 1.750966 -0.870254 2.457502 0.997061 3.637510 10.326244 0.472144 1.284987 -0.708212 0.008611 -0.006249 -0.038713 0.040148 -0.005402 -0.004039 0.000740 0.001221 0.023478 -0.009629 0.000038 0.009590 1.766650 1.657343 -0.009182 -0.102494 1.673161 0.123772 1.969445 -0.000328 18 H 5.773016 4.514622 1.499410 0.086592 1.179271 0.87983673E+01 0.89598296E+02 1.921143 1.790457 -1.405348 2.203318 0.991967 4.005721 11.911042 0.440201 1.366335 -0.688513 -0.000282 0.044344 -0.001452 0.044369 -0.000270 -0.008974 -0.002035 -0.023079 -0.019930 -0.016518 0.001450 0.015068 1.978312 1.550939 -0.136478 -0.059368 2.768020 -0.178483 1.615977 -0.000152 19 H 6.940027 3.279703 16.800128 0.121303 0.948122 0.69430240E+01 0.66767479E+02 1.675486 1.604088 -1.195962 2.314999 0.994751 3.700121 10.758755 0.458301 1.389757 -0.684281 0.012648 0.013617 -0.026065 0.032012 -0.003790 -0.006867 -0.000509 -0.012608 0.010332 -0.012042 0.004733 0.007308 1.695093 1.602033 0.114150 -0.336799 1.655011 -0.279507 1.828234 0.000279 20 H 5.975901 -0.034373 2.031784 0.126095 1.075281 0.79748237E+01 0.78916009E+02 1.788020 1.693191 -1.202862 2.315542 0.995218 3.648322 10.551398 0.459135 1.348099 -0.693672 0.000307 -0.033770 0.008350 0.034788 0.000048 -0.009969 -0.001267 -0.019345 0.001310 -0.015969 0.006133 0.009837 1.820960 1.502961 -0.049918 -0.114185 2.443236 0.012589 1.516684 0.000322 21 H 4.809729 1.297797 3.500869 0.098004 1.164412 0.86451279E+01 0.87001894E+02 1.865935 1.748122 -1.039066 2.382860 0.996800 3.689952 10.645352 0.459141 1.325571 -0.698929 -0.024572 -0.023831 0.037298 0.050624 0.003569 -0.010513 -0.010438 -0.020125 0.006706 -0.017110 -0.002291 0.019401 1.905725 1.724281 0.196187 -0.428098 1.746162 -0.229915 2.246731 -0.000061 22 H 7.276213 0.867713 15.807822 0.104127 1.096507 0.89472496E+01 0.90328023E+02 1.762399 1.750969 -0.870254 2.457501 0.997061 3.637516 10.326264 0.472144 1.284986 -0.708212 -0.008611 0.006249 -0.038713 0.040148 -0.005401 0.004039 -0.000740 0.001221 0.023478 -0.009629 0.000038 0.009590 1.766652 1.657345 -0.009182 0.102494 1.673163 -0.123773 1.969448 -0.000328 23 H 4.514622 5.773016 6.924240 0.086589 1.179266 0.87983249E+01 0.89597758E+02 1.921140 1.790454 -1.405345 2.203320 0.991967 4.005711 11.911006 0.440201 1.366337 -0.688512 0.044345 -0.000282 0.001452 0.044369 -0.000270 0.002035 0.008974 0.023079 -0.019931 -0.016518 0.001450 0.015069 1.978308 2.768013 -0.136477 0.178482 1.550936 0.059368 1.615975 -0.000152 24 H 3.279703 6.940027 8.470822 0.121302 0.948122 0.69430202E+01 0.66767422E+02 1.675485 1.604087 -1.195958 2.315000 0.994751 3.700118 10.758739 0.458302 1.389756 -0.684281 0.013617 0.012648 0.026065 0.032012 -0.003790 0.000509 0.006867 0.012608 0.010332 -0.012042 0.004733 0.007308 1.695091 1.655010 0.114150 0.279507 1.602032 0.336799 1.828233 0.000279 25 H -0.034373 5.975901 6.391866 0.126092 1.075274 0.79747609E+01 0.78915242E+02 1.788015 1.693186 -1.202858 2.315546 0.995218 3.648308 10.551352 0.459134 1.348103 -0.693671 -0.033770 0.000307 -0.008350 0.034789 0.000048 0.001267 0.009969 0.019345 0.001310 -0.015969 0.006133 0.009837 1.820955 2.443228 -0.049918 -0.012589 1.502957 0.114185 1.516680 0.000322 26 H 1.297797 4.809729 4.922781 0.097998 1.164412 0.86451242E+01 0.87001854E+02 1.865937 1.748123 -1.039067 2.382860 0.996800 3.689952 10.645354 0.459140 1.325574 -0.698929 -0.023832 -0.024572 -0.037297 0.050624 0.003569 0.010438 0.010513 0.020125 0.006705 -0.017110 -0.002291 0.019401 1.905727 1.746164 0.196187 0.229916 1.724283 0.428099 2.246733 -0.000061 27 H 0.867713 7.276213 9.463128 0.104122 1.096509 0.89472760E+01 0.90328358E+02 1.762404 1.750972 -0.870257 2.457500 0.997061 3.637520 10.326280 0.472143 1.284988 -0.708211 0.006249 -0.008611 0.038713 0.040148 -0.005401 0.000740 -0.004039 -0.001221 0.023478 -0.009629 0.000038 0.009590 1.766656 1.673167 -0.009182 0.123773 1.657349 -0.102495 1.969454 -0.000328 28 H 3.869078 2.610684 6.924240 0.086590 1.179262 0.87982870E+01 0.89597276E+02 1.921136 1.790451 -1.405347 2.203321 0.991967 4.005699 11.910964 0.440201 1.366338 -0.688512 -0.044345 0.000282 0.001452 0.044370 -0.000270 -0.002036 -0.008974 0.023079 -0.019931 -0.016518 0.001449 0.015069 1.978304 2.768009 -0.136477 -0.178482 1.550933 -0.059367 1.615971 -0.000151 29 H 5.103997 1.443673 8.470822 0.121302 0.948114 0.69429480E+01 0.66766565E+02 1.675477 1.604080 -1.195959 2.315002 0.994751 3.700099 10.758676 0.458302 1.389759 -0.684281 -0.013617 -0.012648 0.026065 0.032012 -0.003790 -0.000509 -0.006867 0.012607 0.010332 -0.012042 0.004733 0.007308 1.695084 1.655002 0.114149 -0.279505 1.602025 -0.336797 1.828224 0.000279 30 H 0.034373 2.407799 6.391866 0.126091 1.075265 0.79746802E+01 0.78914263E+02 1.788008 1.693180 -1.202858 2.315548 0.995218 3.648289 10.551293 0.459134 1.348107 -0.693671 0.033771 -0.000307 -0.008350 0.034789 0.000048 -0.001267 -0.009969 0.019345 0.001310 -0.015969 0.006132 0.009837 1.820948 2.443217 -0.049918 0.012589 1.502952 -0.114184 1.516675 0.000321 31 H 7.085903 3.573971 4.922781 0.098000 1.164410 0.86451066E+01 0.87001640E+02 1.865936 1.748122 -1.039067 2.382861 0.996800 3.689945 10.645335 0.459140 1.325575 -0.698928 0.023832 0.024572 -0.037298 0.050625 0.003569 -0.010438 -0.010513 0.020126 0.006706 -0.017110 -0.002291 0.019402 1.905726 1.746162 0.196188 -0.229918 1.724282 -0.428100 2.246734 -0.000059 32 H 7.515987 1.107487 9.463128 0.104122 1.096506 0.89472395E+01 0.90327898E+02 1.762400 1.750969 -0.870258 2.457501 0.997061 3.637513 10.326255 0.472144 1.284988 -0.708211 -0.006249 0.008611 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2.316458 0.995284 3.634991 10.479224 0.462048 1.341501 -0.695054 -0.000446 -0.033865 0.008433 0.034902 0.000307 0.009570 -0.001678 -0.019451 0.002307 -0.015727 0.005862 0.009865 1.812988 1.497648 0.049552 0.113473 2.430136 0.012719 1.511181 0.000161 36 H 3.573971 1.297797 11.924519 0.098364 1.173583 0.87322587E+01 0.88118893E+02 1.876708 1.757577 -1.058171 2.373554 0.996580 3.708022 10.719856 0.457541 1.326580 -0.698641 0.024125 -0.023230 0.037435 0.050230 -0.003243 0.010582 -0.010190 -0.021152 0.006952 -0.017580 -0.001718 0.019299 1.917061 1.733896 -0.197823 0.431721 1.756403 -0.231550 2.260884 -0.000046 37 H 1.107487 0.867713 7.384172 0.103867 1.097680 0.89611870E+01 0.90519721E+02 1.764738 1.753177 -0.873038 2.456114 0.997016 3.643318 10.351543 0.471424 1.286225 -0.707918 0.008731 0.006367 -0.038619 0.040102 0.005415 -0.003986 -0.000672 0.001154 0.022255 -0.009451 0.000223 0.009228 1.769068 1.659487 0.009169 -0.102667 1.675384 -0.124139 1.972333 -0.000233 38 H 5.773016 3.869078 9.923060 0.087132 1.181173 0.88164026E+01 0.89821825E+02 1.922664 1.791884 -1.406379 2.202831 0.991949 4.005713 11.911016 0.440206 1.365713 -0.688638 -0.000388 -0.044045 -0.001143 0.044061 0.000314 -0.009519 0.001966 -0.023223 -0.018457 -0.017011 0.002123 0.014889 1.979923 1.552382 0.136562 -0.059617 2.769804 0.178583 1.617582 -0.000008 39 H 6.940027 5.103997 8.376478 0.121157 0.947663 0.69395528E+01 0.66725736E+02 1.675013 1.603750 -1.194457 2.315681 0.994760 3.699623 10.756623 0.458323 1.389866 -0.684268 0.012643 -0.013534 -0.026185 0.032073 0.003866 -0.006803 0.000525 -0.012648 0.010491 -0.012057 0.004752 0.007305 1.694612 1.601618 -0.113939 -0.336478 1.654671 0.279169 1.827547 0.000177 40 H 5.975901 0.034373 10.455434 0.125944 1.073408 0.79539658E+01 0.78598061E+02 1.780556 1.686833 -1.200527 2.316459 0.995284 3.634987 10.479214 0.462047 1.341503 -0.695053 0.000446 0.033865 0.008433 0.034902 0.000307 -0.009570 0.001678 -0.019451 0.002307 -0.015727 0.005862 0.009865 1.812987 1.497647 0.049552 -0.113473 2.430133 -0.012719 1.511181 0.000161 41 H 4.809729 7.085903 11.924519 0.098364 1.173583 0.87322592E+01 0.88118897E+02 1.876708 1.757577 -1.058171 2.373554 0.996580 3.708022 10.719855 0.457541 1.326580 -0.698641 -0.024125 0.023230 0.037435 0.050230 -0.003243 -0.010582 0.010190 -0.021152 0.006952 -0.017580 -0.001718 0.019299 1.917061 1.733896 -0.197823 -0.431721 1.756403 0.231550 2.260884 -0.000046 42 H 7.276213 7.515987 7.384172 0.103867 1.097684 0.89612303E+01 0.90520281E+02 1.764742 1.753181 -0.873044 2.456111 0.997016 3.643328 10.351583 0.471423 1.286226 -0.707917 -0.008731 -0.006367 -0.038619 0.040102 0.005415 0.003986 0.000671 0.001154 0.022255 -0.009451 0.000223 0.009228 1.769073 1.659491 0.009169 0.102667 1.675388 0.124139 1.972339 -0.000233 43 C 3.582355 2.561220 15.235013 0.076929 27.424495 0.35861553E+03 0.81032853E+04 8.100949 6.455587 -0.028173 1.996956 0.999446 27.201442 78.818133 0.622014 0.435786 -1.043290 -0.035703 0.006925 -0.040544 0.054465 -0.012206 0.001627 0.031673 -0.004750 -0.038024 -0.037192 0.002991 0.034201 8.939290 10.406393 1.489642 -0.362038 6.897397 -3.379162 9.514081 -0.006524 44 C 2.848865 1.852798 16.166501 -0.202826 33.668939 0.47465538E+03 0.11414981E+05 9.077166 7.285225 0.231169 2.046883 0.998876 30.142001 87.846058 0.607394 0.419313 -1.061601 -0.003175 -0.001687 -0.009295 0.009966 -0.003664 0.009450 -0.003855 -0.025981 0.054449 -0.024444 0.002987 0.021457 10.090288 12.862519 2.646386 -1.302363 8.160707 -3.519360 9.247639 0.001169 45 C 1.458764 1.745738 16.021108 0.135242 32.267710 0.39962321E+03 0.91621786E+04 8.943457 6.747602 0.183440 2.080462 0.999344 25.718985 72.057380 0.625286 0.427247 -1.061679 -0.006885 -0.015859 0.004943 0.017982 0.009318 -0.015643 0.001872 -0.011558 0.020018 -0.022030 0.004864 0.017166 10.557045 12.261100 3.580360 -2.134610 10.069479 -4.919718 9.340556 -0.012250 46 C 0.896888 2.422889 14.944566 -0.215268 33.420510 0.46137956E+03 0.11008393E+05 8.955939 7.124334 0.290133 2.060577 0.999728 30.192870 87.416166 0.622270 0.412536 -1.066797 0.010120 -0.004043 -0.014388 0.018049 0.002746 0.010195 0.003983 0.028589 -0.039158 -0.016971 -0.007118 0.024088 9.934115 11.240329 1.640933 -1.879895 8.236659 -4.422553 10.325357 0.001125 47 C 1.704406 3.120413 14.062947 0.089941 27.127634 0.34934911E+03 0.78253215E+04 8.007580 6.348391 0.080037 2.036846 0.999678 26.635750 76.297562 0.632069 0.432612 -1.047480 0.039781 -0.007936 0.017378 0.044130 -0.014231 0.023523 0.015276 -0.035230 -0.010686 -0.041053 0.013818 0.027235 8.863000 10.748870 1.367158 -1.464323 6.479559 -3.150307 9.360572 -0.008088 48 C 0.676648 0.863186 0.099399 -0.090052 33.752335 0.46239271E+03 0.11080237E+05 9.350659 7.272794 -0.389757 1.886909 0.996733 28.723495 84.372228 0.595861 0.428966 -1.052464 -0.026857 -0.034216 -0.033825 0.055101 0.009707 0.013947 -0.000137 0.014816 -0.056078 -0.023976 -0.001224 0.025200 11.285500 12.728725 3.743609 -2.243783 13.402313 -2.552003 7.725461 -0.001659 49 C 4.801345 5.822480 15.235013 0.076928 27.424514 0.35861585E+03 0.81032943E+04 8.100954 6.455591 -0.028174 1.996955 0.999446 27.201451 78.818173 0.622014 0.435787 -1.043290 0.035703 -0.006925 -0.040544 0.054465 -0.012206 -0.001627 -0.031673 -0.004750 -0.038024 -0.037192 0.002991 0.034201 8.939297 10.406394 1.489643 0.362041 6.897404 3.379167 9.514091 -0.006525 50 C 5.534835 6.530902 16.166501 -0.202825 33.668955 0.47465564E+03 0.11414990E+05 9.077168 7.285226 0.231166 2.046882 0.998876 30.142019 87.846133 0.607394 0.419313 -1.061601 0.003175 0.001687 -0.009295 0.009966 -0.003664 -0.009450 0.003855 -0.025981 0.054448 -0.024443 0.002987 0.021456 10.090291 12.862515 2.646385 1.302362 8.160712 3.519363 9.247645 0.001170 51 C 6.924936 6.637962 16.021108 0.135242 32.267739 0.39962361E+03 0.91621906E+04 8.943464 6.747607 0.183439 2.080462 0.999344 25.719000 72.057445 0.625285 0.427248 -1.061678 0.006885 0.015859 0.004943 0.017982 0.009318 0.015643 -0.001872 -0.011557 0.020017 -0.022030 0.004864 0.017166 10.557053 12.261104 3.580363 2.134612 10.069491 4.919725 9.340565 -0.012251 52 C 7.486812 5.960811 14.944566 -0.215268 33.420499 0.46137938E+03 0.11008387E+05 8.955936 7.124332 0.290134 2.060577 0.999728 30.192863 87.416137 0.622270 0.412536 -1.066797 -0.010119 0.004043 -0.014388 0.018049 0.002746 -0.010195 -0.003983 0.028590 -0.039158 -0.016971 -0.007118 0.024088 9.934112 11.240321 1.640931 1.879892 8.236659 4.422553 10.325356 0.001125 53 C 6.679294 5.263287 14.062947 0.089941 27.127658 0.34934954E+03 0.78253340E+04 8.007587 6.348396 0.080035 2.036845 0.999678 26.635768 76.297642 0.632069 0.432613 -1.047480 -0.039781 0.007936 0.017378 0.044130 -0.014231 -0.023523 -0.015276 -0.035230 -0.010686 -0.041053 0.013818 0.027235 8.863008 10.748877 1.367160 1.464324 6.479565 3.150311 9.360581 -0.008090 54 C 7.707052 7.520514 0.099399 -0.090051 33.752327 0.46239253E+03 0.11080232E+05 9.350658 7.272793 -0.389756 1.886910 0.996733 28.723497 84.372241 0.595861 0.428966 -1.052464 0.026857 0.034216 -0.033825 0.055102 0.009707 -0.013947 0.000138 0.014816 -0.056079 -0.023976 -0.001224 0.025200 11.285498 12.728717 3.743608 2.243779 13.402316 2.552004 7.725462 -0.001657 55 C 2.561220 4.801345 1.612287 0.083147 27.288231 0.35649384E+03 0.80447421E+04 8.077370 6.439072 -0.036071 1.995215 0.999458 27.136496 78.620944 0.622329 0.436140 -1.042905 0.007300 0.036635 0.040522 0.055113 0.013716 -0.034469 0.003084 0.007902 -0.041286 -0.040626 0.002832 0.037794 8.911641 6.877153 -1.486957 3.363671 10.379284 -0.362452 9.478486 -0.008695 56 C 1.852798 5.534835 0.680799 -0.202373 33.596604 0.47326587E+03 0.11372373E+05 9.063788 7.273908 0.232463 2.048278 0.998849 30.085388 87.624177 0.607993 0.419239 -1.061728 -0.001725 0.003061 0.009388 0.010024 0.004023 0.003049 0.009152 0.027092 0.052827 -0.024716 0.004165 0.020551 10.076830 8.152046 -2.642095 3.519044 12.838347 -1.301570 9.240097 0.002098 57 C 1.745738 6.924936 0.826192 0.138615 32.185282 0.39846911E+03 0.91292776E+04 8.932313 6.740814 0.184027 2.081385 0.999338 25.669982 71.898899 0.625177 0.427623 -1.061426 -0.015757 0.007029 -0.004984 0.017959 -0.008888 -0.003233 -0.015934 0.013079 0.019824 -0.022856 0.006227 0.016629 10.544166 10.057067 -3.575898 4.912045 12.248256 -2.131986 9.327176 -0.015681 58 C 2.422889 7.486812 1.902734 -0.214176 33.328978 0.45971998E+03 0.10958832E+05 8.940116 7.110880 0.293516 2.063021 0.999711 30.125419 87.178997 0.622946 0.412463 -1.066853 -0.003962 -0.010425 0.014350 0.018174 -0.002449 -0.004163 0.009571 -0.026707 -0.039595 -0.016926 -0.005995 0.022921 9.918236 8.217370 -1.641840 4.407341 11.242148 -1.878044 10.295191 0.001999 59 C 3.120413 6.679294 2.784353 0.095418 26.975032 0.34706773E+03 0.77615300E+04 7.978300 6.328691 0.090485 2.041186 0.999703 26.550263 75.991683 0.632890 0.432758 -1.047388 -0.007334 -0.039845 -0.018821 0.044673 0.015471 -0.017376 0.025280 0.038923 -0.014183 -0.044838 0.014167 0.030671 8.829324 6.457850 -1.364398 3.134611 10.709043 -1.459288 9.321079 -0.010148 60 C 0.863186 7.707052 16.747901 -0.090959 33.762216 0.46263392E+03 0.11086917E+05 9.351401 7.274218 -0.390947 1.886532 0.996712 28.725727 84.368628 0.595890 0.428910 -1.052550 -0.034311 0.026881 0.033508 0.054978 -0.009662 0.000352 0.013656 -0.014002 -0.055018 -0.023603 -0.000981 0.024584 11.286148 13.404223 -3.740647 2.551528 12.729992 -2.243867 7.724228 -0.001443 61 C 5.822480 3.582355 1.612287 0.083136 27.288493 0.35649802E+03 0.80448609E+04 8.077423 6.439111 -0.036067 1.995214 0.999458 27.136671 78.621603 0.622327 0.436140 -1.042905 -0.007298 -0.036632 0.040521 0.055111 0.013715 0.034469 -0.003082 0.007902 -0.041284 -0.040624 0.002830 0.037794 8.911700 6.877197 -1.486968 -3.363697 10.379353 0.362456 9.478552 -0.008712 62 C 6.530902 2.848865 0.680799 -0.202375 33.596704 0.47326745E+03 0.11372422E+05 9.063803 7.273918 0.232462 2.048276 0.998849 30.085478 87.624513 0.607993 0.419239 -1.061728 0.001725 -0.003061 0.009390 0.010025 0.004023 -0.003050 -0.009152 0.027090 0.052828 -0.024716 0.004164 0.020552 10.076846 8.152057 -2.642098 -3.519049 12.838371 1.301570 9.240111 0.002098 63 C 6.637962 1.458764 0.826192 0.138603 32.185479 0.39847174E+03 0.91293544E+04 8.932351 6.740837 0.184022 2.081382 0.999338 25.670089 71.899303 0.625176 0.427623 -1.061426 0.015757 -0.007028 -0.004984 0.017958 -0.008889 0.003232 0.015935 0.013079 0.019825 -0.022857 0.006227 0.016631 10.544215 10.057113 -3.575919 -4.912073 12.248313 2.132001 9.327220 -0.015707 64 C 5.960811 0.896888 1.902734 -0.214176 33.329057 0.45972096E+03 0.10958862E+05 8.940125 7.110883 0.293516 2.063020 0.999711 30.125494 87.179268 0.622947 0.412462 -1.066853 0.003961 0.010426 0.014350 0.018175 -0.002449 0.004162 -0.009571 -0.026708 -0.039596 -0.016926 -0.005996 0.022922 9.918248 8.217376 -1.641843 -4.407347 11.242166 1.878047 10.295204 0.002000 65 C 5.263287 1.704406 2.784353 0.095401 26.975430 0.34707386E+03 0.77617051E+04 7.978390 6.328757 0.090470 2.041177 0.999703 26.550528 75.992748 0.632885 0.432759 -1.047387 0.007333 0.039843 -0.018820 0.044670 0.015471 0.017375 -0.025279 0.038926 -0.014184 -0.044837 0.014165 0.030671 8.829428 6.457919 -1.364423 -3.134650 10.709179 1.459319 9.321186 -0.010169 66 C 7.520514 0.676648 16.747901 -0.090957 33.762188 0.46263327E+03 0.11086898E+05 9.351397 7.274213 -0.390950 1.886532 0.996712 28.725715 84.368595 0.595891 0.428910 -1.052550 0.034311 -0.026881 0.033508 0.054978 -0.009661 -0.000352 -0.013656 -0.014002 -0.055019 -0.023603 -0.000981 0.024584 11.286145 13.404215 -3.740648 -2.551530 12.729989 2.243869 7.724229 -0.001445 67 C 3.582355 5.822480 6.811363 0.083134 27.288471 0.35649774E+03 0.80448524E+04 8.077418 6.439108 -0.036068 1.995214 0.999458 27.136649 78.621509 0.622327 0.436140 -1.042905 -0.036632 -0.007297 -0.040522 0.055111 0.013715 0.003081 -0.034469 -0.007903 -0.041286 -0.040624 0.002830 0.037794 8.911694 10.379338 -1.486964 -0.362454 6.877191 3.363696 9.478553 -0.008711 68 C 2.848865 6.530902 7.742851 -0.202376 33.596649 0.47326661E+03 0.11372395E+05 9.063789 7.273909 0.232467 2.048278 0.998849 30.085445 87.624352 0.607993 0.419238 -1.061728 -0.003061 0.001726 -0.009390 0.010026 0.004024 0.009152 0.003050 -0.027090 0.052827 -0.024716 0.004165 0.020551 10.076828 12.838340 -2.642087 -1.301564 8.152041 3.519043 9.240103 0.002099 69 C 1.458764 6.637962 7.597458 0.138605 32.185397 0.39847080E+03 0.91293254E+04 8.932330 6.740826 0.184029 2.081384 0.999338 25.670046 71.899099 0.625177 0.427623 -1.061427 -0.007028 0.015757 0.004983 0.017959 -0.008889 -0.015935 -0.003232 -0.013079 0.019825 -0.022857 0.006227 0.016631 10.544184 12.248274 -3.575900 -2.131990 10.057078 4.912056 9.327200 -0.015706 70 C 0.896888 5.960811 6.520916 -0.214178 33.328957 0.45971944E+03 0.10958815E+05 8.940107 7.110871 0.293517 2.063021 0.999711 30.125423 87.178984 0.622947 0.412462 -1.066853 0.010426 0.003961 -0.014350 0.018175 -0.002448 0.009572 -0.004162 0.026707 -0.039599 -0.016926 -0.005995 0.022922 9.918226 11.242137 -1.641836 -1.878039 8.217355 4.407335 10.295186 0.002001 71 C 1.704406 5.263287 5.639297 0.095399 26.975353 0.34707276E+03 0.77616739E+04 7.978376 6.328747 0.090472 2.041179 0.999703 26.550475 75.992552 0.632885 0.432759 -1.047387 0.039842 0.007332 0.018820 0.044669 0.015472 0.025278 -0.017375 -0.038926 -0.014188 -0.044836 0.014165 0.030672 8.829410 10.709154 -1.364415 -1.459310 6.457906 3.134644 9.321172 -0.010168 72 C 0.676648 7.520514 8.523049 -0.090957 33.762083 0.46263197E+03 0.11086855E+05 9.351367 7.274196 -0.390942 1.886535 0.996712 28.725650 84.368275 0.595892 0.428909 -1.052551 -0.026880 0.034311 -0.033508 0.054978 -0.009661 0.013657 0.000352 0.014003 -0.055018 -0.023603 -0.000982 0.024585 11.286099 12.729932 -3.740628 -2.243854 13.404154 2.551513 7.724210 -0.001443 73 C 4.801345 2.561220 6.811363 0.083145 27.288187 0.35649323E+03 0.80447236E+04 8.077361 6.439066 -0.036071 1.995216 0.999458 27.136456 78.620775 0.622330 0.436140 -1.042905 0.036635 0.007299 -0.040522 0.055113 0.013716 -0.003084 0.034469 -0.007903 -0.041288 -0.040625 0.002832 0.037794 8.911629 10.379262 -1.486951 0.362449 6.877144 -3.363667 9.478481 -0.008691 74 C 5.534835 1.852798 7.742851 -0.202374 33.596541 0.47326493E+03 0.11372343E+05 9.063774 7.273900 0.232468 2.048280 0.998849 30.085347 87.623990 0.607993 0.419239 -1.061728 0.003061 -0.001726 -0.009389 0.010025 0.004024 -0.009151 -0.003049 -0.027092 0.052827 -0.024716 0.004166 0.020550 10.076811 12.838315 -2.642084 1.301564 8.152030 -3.519037 9.240087 0.002099 75 C 6.924936 1.745738 7.597458 0.138618 32.185177 0.39846787E+03 0.91292395E+04 8.932286 6.740798 0.184035 2.081389 0.999338 25.669927 71.898642 0.625179 0.427623 -1.061427 0.007029 -0.015757 0.004984 0.017959 -0.008888 0.015934 0.003233 -0.013079 0.019824 -0.022856 0.006227 0.016629 10.544128 12.248208 -3.575875 2.131972 10.057026 -4.912024 9.327149 -0.015676 76 C 7.486812 2.422889 6.520916 -0.214178 33.328876 0.45971847E+03 0.10958785E+05 8.940098 7.110868 0.293517 2.063022 0.999711 30.125344 87.178697 0.622947 0.412463 -1.066853 -0.010424 -0.003961 -0.014351 0.018174 -0.002448 -0.009571 0.004164 0.026705 -0.039597 -0.016927 -0.005994 0.022920 9.918213 11.242117 -1.641832 1.878036 8.217350 -4.407330 10.295173 0.002000 77 C 6.679294 3.120413 5.639297 0.095417 26.974927 0.34706618E+03 0.77614855E+04 7.978277 6.328674 0.090489 2.041188 0.999703 26.550191 75.991394 0.632891 0.432757 -1.047388 -0.039845 -0.007333 0.018821 0.044672 0.015472 -0.025280 0.017376 -0.038923 -0.014187 -0.044838 0.014167 0.030671 8.829296 10.709004 -1.364388 1.459276 6.457830 -3.134601 9.321054 -0.010144 78 C 7.707052 0.863186 8.523049 -0.090959 33.762110 0.46263263E+03 0.11086875E+05 9.351372 7.274202 -0.390938 1.886536 0.996712 28.725661 84.368306 0.595892 0.428910 -1.052551 0.026881 -0.034311 -0.033508 0.054978 -0.009662 -0.013657 -0.000352 0.014002 -0.055017 -0.023603 -0.000982 0.024585 11.286102 12.729935 -3.740626 2.243852 13.404163 -2.551511 7.724208 -0.001441 79 C 2.561220 3.582355 10.035937 0.076927 27.424505 0.35861582E+03 0.81032926E+04 8.100950 6.455589 -0.028174 1.996956 0.999446 27.201443 78.818120 0.622014 0.435786 -1.043290 0.006925 -0.035703 0.040544 0.054465 -0.012207 -0.031673 -0.001627 0.004751 -0.038023 -0.037192 0.002991 0.034201 8.939290 6.897396 1.489638 3.379162 10.406387 0.362035 9.514087 -0.006521 80 C 1.852798 2.848865 9.104449 -0.202825 33.668813 0.47465341E+03 0.11414920E+05 9.077142 7.285209 0.231169 2.046884 0.998876 30.141914 87.845713 0.607395 0.419313 -1.061601 -0.001687 -0.003175 0.009294 0.009965 -0.003664 0.003854 -0.009450 0.025982 0.054449 -0.024444 0.002988 0.021456 10.090258 8.160682 2.646373 3.519348 12.862474 1.302356 9.247618 0.001169 81 C 1.745738 1.458764 9.249842 0.135246 32.267591 0.39962182E+03 0.91621359E+04 8.943427 6.747586 0.183449 2.080466 0.999344 25.718922 72.057090 0.625287 0.427247 -1.061679 -0.015859 -0.006885 -0.004943 0.017982 0.009318 -0.001873 0.015642 0.011557 0.020019 -0.022029 0.004864 0.017165 10.557002 10.069434 3.580336 4.919694 12.261048 2.134595 9.340524 -0.012243 82 C 2.422889 0.896888 10.326384 -0.215270 33.420429 0.46137837E+03 0.11008355E+05 8.955921 7.124322 0.290140 2.060579 0.999728 30.192816 87.415920 0.622271 0.412535 -1.066798 -0.004044 0.010119 0.014388 0.018049 0.002746 -0.003984 -0.010195 -0.028588 -0.039157 -0.016971 -0.007117 0.024088 9.934093 8.236638 1.640927 4.422540 11.240302 1.879889 10.325337 0.001125 83 C 3.120413 1.704406 11.208003 0.089940 27.127588 0.34934848E+03 0.78253032E+04 8.007569 6.348383 0.080038 2.036847 0.999678 26.635718 76.297426 0.632070 0.432612 -1.047481 -0.007936 0.039781 -0.017377 0.044130 -0.014231 -0.015276 -0.023523 0.035230 -0.010687 -0.041053 0.013818 0.027235 8.862986 6.479548 1.367152 3.150301 10.748852 1.464315 9.360560 -0.008086 84 C 0.863186 0.676648 8.324251 -0.090052 33.752201 0.46239101E+03 0.11080182E+05 9.350624 7.272775 -0.389747 1.886914 0.996733 28.723406 84.371812 0.595863 0.428965 -1.052465 -0.034215 -0.026857 0.033825 0.055101 0.009707 0.000138 -0.013947 -0.014815 -0.056077 -0.023976 -0.001224 0.025200 11.285446 13.402244 3.743582 2.551983 12.728659 2.243766 7.725436 -0.001659 85 C 5.822480 4.801345 10.035937 0.076926 27.424502 0.35861577E+03 0.81032915E+04 8.100950 6.455589 -0.028174 1.996956 0.999446 27.201439 78.818109 0.622014 0.435786 -1.043290 -0.006924 0.035703 0.040544 0.054465 -0.012207 0.031673 0.001627 0.004750 -0.038023 -0.037192 0.002991 0.034201 8.939290 6.897398 1.489638 -3.379164 10.406382 -0.362038 9.514090 -0.006521 86 C 6.530902 5.534835 9.104449 -0.202825 33.668845 0.47465394E+03 0.11414937E+05 9.077148 7.285213 0.231165 2.046883 0.998876 30.141941 87.845827 0.607395 0.419313 -1.061601 0.001687 0.003175 0.009294 0.009965 -0.003664 -0.003854 0.009450 0.025981 0.054448 -0.024443 0.002987 0.021456 10.090265 8.160691 2.646374 -3.519354 12.862476 -1.302357 9.247628 0.001170 87 C 6.637962 6.924936 9.249842 0.135246 32.267622 0.39962225E+03 0.91621488E+04 8.943434 6.747590 0.183448 2.080466 0.999344 25.718939 72.057158 0.625287 0.427247 -1.061679 0.015859 0.006885 -0.004943 0.017982 0.009318 0.001872 -0.015642 0.011556 0.020018 -0.022029 0.004864 0.017165 10.557010 10.069446 3.580339 -4.919701 12.261051 -2.134596 9.340533 -0.012242 88 C 5.960811 7.486812 10.326384 -0.215270 33.420434 0.46137848E+03 0.11008358E+05 8.955922 7.124323 0.290139 2.060579 0.999728 30.192818 87.415929 0.622271 0.412535 -1.066798 0.004044 -0.010119 0.014388 0.018049 0.002746 0.003984 0.010195 -0.028589 -0.039157 -0.016971 -0.007117 0.024088 9.934093 8.236642 1.640926 -4.422542 11.240299 -1.879887 10.325340 0.001125 89 C 5.263287 6.679294 11.208003 0.089940 27.127593 0.34934860E+03 0.78253065E+04 8.007570 6.348384 0.080039 2.036847 0.999678 26.635724 76.297447 0.632070 0.432612 -1.047481 0.007936 -0.039781 -0.017377 0.044130 -0.014231 0.015276 0.023523 0.035229 -0.010686 -0.041053 0.013818 0.027234 8.862987 6.479549 1.367152 -3.150302 10.748849 -1.464315 9.360562 -0.008086 90 C 7.520514 7.707052 8.324251 -0.090050 33.752195 0.46239086E+03 0.11080178E+05 9.350622 7.272773 -0.389746 1.886914 0.996733 28.723408 84.371822 0.595863 0.428965 -1.052465 0.034215 0.026857 0.033825 0.055101 0.009707 -0.000138 0.013947 -0.014816 -0.056078 -0.023976 -0.001224 0.025200 11.285444 13.402248 3.743581 -2.551984 12.728649 -2.243762 7.725437 -0.001656 91 N 3.038337 3.181782 14.181552 -0.192480 36.589998 0.53348217E+03 0.13010484E+05 9.341072 7.579231 -0.185494 1.966794 0.998590 28.023088 78.256010 0.621972 0.403796 -1.088089 -0.072304 -0.066348 0.083961 0.129149 -0.040468 0.048593 0.021061 0.007623 -0.062022 -0.075735 0.016055 0.059680 10.404781 12.198388 1.262443 -0.189876 7.299924 -3.349964 11.716032 0.015270 92 N 5.345363 5.201918 14.181552 -0.192480 36.590003 0.53348228E+03 0.13010486E+05 9.341065 7.579226 -0.185489 1.966795 0.998590 28.023093 78.255984 0.621973 0.403795 -1.088089 0.072305 0.066349 0.083962 0.129151 -0.040469 -0.048594 -0.021061 0.007624 -0.062022 -0.075736 0.016055 0.059680 10.404774 12.198376 1.262442 0.189877 7.299920 3.349962 11.716026 0.015272 93 N 3.181782 5.345363 2.665748 -0.224179 37.586012 0.55167260E+03 0.13568965E+05 9.506918 7.708759 -0.188340 1.959074 0.998535 28.505798 79.973982 0.616484 0.403942 -1.087861 -0.072398 0.079648 -0.093932 0.142858 0.045600 -0.026969 0.052019 -0.003686 -0.065886 -0.085277 0.022055 0.063222 10.598697 7.436774 -1.310671 3.428249 12.413931 -0.226064 11.945386 0.027003 94 N 5.201918 3.038337 2.665748 -0.224164 37.585446 0.55166198E+03 0.13568642E+05 9.506839 7.708695 -0.188356 1.959073 0.998535 28.505521 79.973074 0.616485 0.403943 -1.087861 0.072396 -0.079642 -0.093924 0.142849 0.045600 0.026966 -0.052013 -0.003690 -0.065881 -0.085270 0.022049 0.063220 10.598605 7.436705 -1.310649 -3.428210 12.413841 0.226049 11.945269 0.026972 95 N 3.038337 5.201918 5.757902 -0.224166 37.585408 0.55166139E+03 0.13568622E+05 9.506829 7.708689 -0.188352 1.959075 0.998535 28.505500 79.972971 0.616486 0.403943 -1.087861 -0.079642 0.072395 0.093924 0.142848 0.045600 0.052014 -0.026965 0.003689 -0.065883 -0.085270 0.022049 0.063221 10.598593 12.413821 -1.310642 -0.226043 7.436695 3.428205 11.945262 0.026973 96 N 5.345363 3.181782 5.757902 -0.224180 37.585948 0.55167159E+03 0.13568932E+05 9.506902 7.708748 -0.188332 1.959077 0.998535 28.505762 79.973803 0.616485 0.403941 -1.087862 0.079647 -0.072398 0.093933 0.142858 0.045600 -0.052019 0.026969 0.003686 -0.065888 -0.085277 0.022054 0.063223 10.598676 12.413902 -1.310663 0.226057 7.436759 -3.428240 11.945368 0.027005 97 N 3.181782 3.038337 11.089398 -0.192480 36.589974 0.53348186E+03 0.13010470E+05 9.341053 7.579217 -0.185484 1.966797 0.998590 28.023077 78.255866 0.621974 0.403794 -1.088090 -0.066350 -0.072306 -0.083962 0.129151 -0.040470 -0.021061 -0.048594 -0.007624 -0.062020 -0.075736 0.016055 0.059681 10.404757 7.299906 1.262434 3.349953 12.198359 0.189867 11.716008 0.015273 98 N 5.201918 5.345363 11.089398 -0.192480 36.589978 0.53348195E+03 0.13010474E+05 9.341060 7.579223 -0.185488 1.966796 0.998590 28.023080 78.255919 0.621973 0.403795 -1.088089 0.066349 0.072305 -0.083961 0.129150 -0.040469 0.021061 0.048593 -0.007624 -0.062019 -0.075735 0.016055 0.059681 10.404766 7.299913 1.262437 -3.349958 12.198364 -0.189871 11.716021 0.015272 99 F 2.787916 5.595784 12.635475 -0.577521 23.363278 0.41650986E+03 0.92466208E+04 6.180948 6.128023 1.010361 2.397392 0.999462 24.917271 59.779564 0.816021 0.338101 -1.174587 0.014967 -0.014967 0.000001 0.021167 -0.048117 -0.005781 -0.005781 0.000002 -0.133020 -0.047448 -0.022838 0.070287 6.191539 6.217745 -0.372072 -0.418630 6.217745 -0.418631 6.139128 -0.021384 100 F 5.595784 2.787916 12.635475 -0.577521 23.363288 0.41651009E+03 0.92466271E+04 6.180949 6.128024 1.010361 2.397392 0.999462 24.917279 59.779586 0.816021 0.338101 -1.174587 -0.014967 0.014967 0.000000 0.021166 -0.048116 0.005780 0.005781 0.000002 -0.133020 -0.047448 -0.022838 0.070287 6.191541 6.217746 -0.372072 0.418630 6.217746 0.418631 6.139129 -0.021383 101 F 5.595784 5.595784 4.211825 -0.627952 24.719542 0.44821755E+03 0.10135865E+05 6.427564 6.364041 0.889871 2.345633 0.999718 25.602969 62.016534 0.799329 0.338851 -1.173806 -0.010144 -0.010145 0.000002 0.014346 0.005364 0.006017 -0.006015 0.000000 -0.098189 -0.034327 0.012598 0.021729 6.442095 6.473766 0.407574 0.441092 6.473766 -0.441091 6.378754 0.063988 102 F 2.787916 2.787916 4.211825 -0.627943 24.719232 0.44821009E+03 0.10135652E+05 6.427503 6.363982 0.889880 2.345639 0.999718 25.602849 62.016074 0.799335 0.338850 -1.173807 0.010143 0.010144 0.000002 0.014345 0.005364 -0.006023 0.006022 0.000000 -0.098187 -0.034329 0.012601 0.021728 6.442034 6.473704 0.407566 -0.441088 6.473705 0.441087 6.378693 0.063999 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 4.043660 The total net atomic charge of the unit cell is 0.000006 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= 2546 The rms potential error without charges in kcal/mol is= 2.33260 The rms potential error with partial charges in kcal/mol is= 0.22468 The RRMSE value at monopole order= 0.09632 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.23369 The RRMSE value at monopole order with cloud penetration is= 0.10018 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.18233 The RRMSE value at dipole order= 0.07817 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.18316 The RRMSE value at dipole order with cloud penetration= 0.07852 ****************************************************** 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.