189 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.962000 0.000000 0.000000 }, { -3.654079 14.597088 0.000000 }, { 3.654002 7.298579 12.641450 }] Fe 5.480962 10.947833 6.320725 0.660219 Fe -1.827039 7.298544 0.000000 0.661711 Fe 1.827001 3.649290 6.320725 0.660715 H 3.248015 8.887456 6.779610 0.266323 H 3.766489 12.206825 3.715322 0.166220 H 2.194537 12.322871 3.435946 0.160582 H 3.100000 11.359461 2.533347 0.166949 H 1.426139 7.346003 6.736629 0.162729 H 0.986559 6.995669 5.237353 0.163567 H 11.067212 8.002870 6.114669 0.165109 H -1.431693 12.176169 3.022571 0.160955 H 0.138065 12.355714 3.280456 0.165630 H -0.799179 11.768914 4.435885 0.173658 H 0.603977 6.452648 1.849444 0.167810 H 1.095079 6.678177 3.355041 0.155998 H 1.955589 7.260597 2.136405 0.163929 H 9.050178 10.207748 1.706596 0.262001 H 7.713908 13.008211 5.861840 0.266323 H 7.195434 9.688842 8.926128 0.166220 H 8.767386 9.572796 9.205504 0.160581 H 7.861923 10.536206 10.108103 0.166949 H 9.535784 14.549664 5.904821 0.162729 H 9.975364 14.899998 7.404097 0.163568 H -0.105289 13.892797 6.526781 0.165109 H 12.393616 9.719498 9.618879 0.160956 H 10.823858 9.539953 9.360994 0.165630 H 11.761102 10.126753 8.205565 0.173658 H 10.357946 15.443019 10.792006 0.167810 H 9.866844 15.217490 9.286409 0.155998 H 9.006334 14.635070 10.505045 0.163929 H 1.911745 11.687919 10.934854 0.262001 H 6.901998 8.726144 1.554898 0.265963 H 7.420520 4.412700 0.212376 0.165890 H 5.848571 4.112730 0.251565 0.159959 H 6.754038 3.812764 1.537200 0.165955 H 5.080115 9.459651 2.911326 0.161917 H 4.640548 8.336408 3.964359 0.163438 H 3.759197 8.592583 2.653440 0.165999 H 2.222344 3.828088 0.585299 0.161449 H 3.792101 3.961651 0.300867 0.165932 H 2.854843 5.255682 0.231339 0.173029 H 4.257996 5.673905 6.128575 0.168400 H 4.749084 6.865025 5.180466 0.155667 H 5.609608 5.518444 5.285390 0.162998 H 1.742217 3.672636 2.947986 0.261216 H 4.059925 13.169523 11.086552 0.265963 H 3.541403 17.482967 12.429074 0.165890 H 5.113352 17.782937 12.389885 0.159959 H 4.207885 18.082903 11.104250 0.165955 H 5.881808 12.436016 9.730124 0.161917 H 6.321375 13.559259 8.677091 0.163438 H 7.202726 13.303084 9.988010 0.165999 H 8.739579 18.067579 12.056151 0.161449 H 7.169822 17.934016 12.340583 0.165932 H 8.107080 16.639985 12.410111 0.173029 H 6.703927 16.221762 6.512875 0.168400 H 6.212839 15.030642 7.460984 0.155667 H 5.352315 16.377223 7.356060 0.162998 H 9.219706 18.223031 9.693464 0.261216 H 10.556032 4.282068 4.306942 0.267023 H 11.074543 5.276142 8.713751 0.166284 H 9.502592 5.460066 8.953939 0.160248 H 10.408045 6.723442 8.570903 0.166216 H 8.734138 5.090013 2.993495 0.162816 H 8.294556 6.563590 3.439739 0.164076 H 7.413219 5.300213 3.873340 0.165621 H 5.876361 5.891410 9.033580 0.161616 H 7.446121 5.578302 9.060127 0.166861 H 6.508870 4.871070 7.974227 0.173076 H 7.911969 9.769114 4.663431 0.167439 H 8.403072 8.352465 4.105943 0.155547 H 9.263589 9.116626 5.219655 0.164016 H 5.396210 8.015283 7.986868 0.260955 H 0.405891 17.613599 8.334508 0.267023 H -0.112620 16.619525 3.927699 0.166284 H 1.459331 16.435601 3.687511 0.160248 H 0.553878 15.172225 4.070547 0.166216 H 2.227785 16.805654 9.647955 0.162816 H 2.667367 15.332077 9.201711 0.164076 H 3.548704 16.595454 8.768110 0.165621 H 5.085562 16.004257 3.607870 0.161616 H 3.515802 16.317365 3.581323 0.166861 H 4.453053 17.024597 4.667223 0.173076 H 3.049954 12.126553 7.978019 0.167439 H 2.558851 13.543202 8.535507 0.155547 H 1.698334 12.779041 7.421795 0.164015 H 5.565713 13.880384 4.654582 0.260955 C 4.431911 10.453001 9.345571 0.270646 C 2.713052 10.589397 4.385193 0.229881 C 1.647551 9.649417 4.313516 -0.155687 C 1.816373 8.838625 5.417999 0.235281 C 2.965169 11.717457 3.434050 -0.509810 C 1.016155 7.700710 5.917463 -0.517644 C -0.403448 10.413571 2.961386 0.236891 C 0.585330 9.512347 3.292845 -0.164515 C 0.274013 8.350125 2.523233 0.232679 C -0.644618 11.798471 3.468182 -0.514761 C 1.049033 7.076237 2.460279 -0.518858 C 6.530012 11.442666 3.295879 0.270646 C 8.248871 11.306270 8.256257 0.229881 C 9.314372 12.246250 8.327934 -0.155687 C 9.145550 13.057042 7.223451 0.235280 C 7.996754 10.178210 9.207400 -0.509810 C 9.945768 14.194957 6.723987 -0.517644 C 11.365371 11.482096 9.680064 0.236891 C 10.376593 12.383320 9.348605 -0.164515 C 10.687910 13.545542 10.118217 0.232679 C 11.606541 10.097196 9.173268 -0.514761 C 9.912890 14.819430 10.181171 -0.518858 C 0.777880 17.464134 11.557572 0.269620 C 6.367068 5.801543 1.278177 0.230078 C 5.301562 6.209461 2.128062 -0.155605 C 5.470370 7.571370 2.277989 0.234876 C 6.619200 4.413797 0.776817 -0.507757 C 4.670141 8.572878 3.013722 -0.517772 C 3.250580 4.656404 2.142347 0.235729 C 4.239351 5.394070 2.757100 -0.164110 C 3.928035 5.308680 4.148418 0.232526 C 3.009413 4.402849 0.689591 -0.514453 C 4.703049 5.891107 5.283115 -0.517758 C 10.184043 4.431533 1.083878 0.269620 C 4.594855 16.094124 11.363273 0.230078 C 5.660361 15.686206 10.513388 -0.155605 C 5.491553 14.324297 10.363461 0.234876 C 4.342723 17.481870 11.864633 -0.507758 C 6.291782 13.322789 9.627728 -0.517772 C 7.711343 17.239263 10.499103 0.235729 C 6.722572 16.501597 9.884350 -0.164110 C 7.033888 16.586987 8.493032 0.232526 C 7.952510 17.492818 11.951859 -0.514453 C 6.258874 16.004560 7.358335 -0.517758 C 8.085865 15.874199 4.379757 0.270835 C 10.021088 5.504727 6.978080 0.230321 C 8.955576 6.036789 6.199873 -0.156660 C 9.124390 5.485672 4.945462 0.236086 C 10.273217 5.764413 8.430583 -0.509011 C 8.324159 5.622079 3.710266 -0.518595 C 6.904586 6.825692 7.537717 0.237136 C 7.893355 6.989250 6.591505 -0.163748 C 7.582025 8.236861 5.969798 0.230718 C 6.663431 5.694348 8.483677 -0.515963 C 8.357031 8.928322 4.898056 -0.517226 C 2.876058 6.021468 8.261693 0.270836 C 0.940835 16.390940 5.663370 0.230321 C 2.006347 15.858878 6.441577 -0.156660 C 1.837533 16.409995 7.695988 0.236087 C 0.688706 16.131254 4.210867 -0.509011 C 2.637764 16.273588 8.931184 -0.518595 C 4.057337 15.069975 5.103733 0.237136 C 3.068568 14.906417 6.049945 -0.163748 C 3.379898 13.658806 6.671652 0.230718 C 4.298492 16.201319 4.157773 -0.515962 C 2.604892 12.967345 7.743394 -0.517226 S 4.118074 10.374838 10.944083 -0.336989 S 6.843849 11.520829 1.697367 -0.336989 S 0.464028 18.887567 10.826011 -0.336355 S 10.497895 3.008100 1.815439 -0.336355 S 7.772027 14.528929 3.512806 -0.336562 S 3.189896 7.366738 9.128644 -0.336562 N 4.681840 10.511897 8.208726 -0.479633 N 3.497936 10.339133 5.454027 -0.225086 N 2.926824 9.266248 6.052726 -0.185945 N -0.822190 8.533827 1.775744 -0.237066 N -1.210251 9.816474 2.067256 -0.191102 N 6.280083 11.383770 4.432724 -0.479633 N 7.463987 11.556534 7.187423 -0.225086 N 8.035099 12.629419 6.588724 -0.185945 N 11.784113 13.361840 10.865706 -0.237066 N 12.172174 12.079193 10.574194 -0.191102 N 11.989821 16.450149 12.074987 -0.479405 N 7.151940 6.852314 0.960497 -0.226029 N 6.580816 7.907247 1.590294 -0.185000 N 2.831840 4.569485 4.363070 -0.236505 N 2.443783 4.180615 3.106510 -0.190527 N -1.027898 5.445518 0.566463 -0.479405 N 3.809983 15.043353 11.680953 -0.226029 N 4.381107 13.988420 11.051156 -0.185000 N 8.130083 17.326182 8.278380 -0.236505 N 8.518140 17.715052 9.534940 -0.190526 N 8.335796 16.829289 4.999188 -0.480525 N 10.805969 4.704221 6.226925 -0.224547 N 10.234845 4.722172 4.998429 -0.187657 N 6.485824 8.792355 6.502635 -0.234577 N 6.097777 7.898578 7.467684 -0.192246 N 2.626127 5.066378 7.642262 -0.480526 N 0.155954 17.191446 6.414525 -0.224548 N 0.727078 17.173495 7.643021 -0.187657 N 4.476099 13.103312 6.138815 -0.234577 N 4.864146 13.997089 5.173766 -0.192246 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 Fe 5.480962 10.947833 6.320725 0.660219 142.415934 0.28338311E+04 0.10070631E+06 22.739282 18.004379 0.947021 2.010704 0.998104 61.019506 179.915147 0.401800 0.428957 -1.116621 0.000000 -0.000000 -0.000000 0.000000 -0.080315 -0.162580 0.074885 0.055347 0.537636 -0.180624 -0.106855 0.287480 27.268496 31.549179 -0.429438 2.367935 25.109802 3.365093 25.146508 3.826970 2 Fe -1.827039 7.298544 0.000000 0.661711 142.213526 0.28286209E+04 0.10048144E+06 22.725182 17.993301 0.943011 2.009836 0.998137 60.980924 179.803974 0.401714 0.429218 -1.116378 -0.000000 -0.000000 -0.000000 0.000000 -0.100936 0.151373 -0.165763 -0.098257 0.069408 -0.179850 -0.107901 0.287750 27.251381 31.525480 2.263507 -0.803770 22.211669 -1.695327 28.016994 3.827464 3 Fe 1.827001 3.649290 6.320725 0.660715 142.420675 0.28339473E+04 0.10070364E+06 22.733114 18.000254 0.951076 2.012011 0.998130 60.988221 179.771148 0.402028 0.428743 -1.116847 0.000000 -0.000000 -0.000000 0.000000 0.182245 0.012592 0.088070 -0.230569 -0.325716 -0.179262 -0.108254 0.287516 27.259426 31.531681 -1.824590 -1.552780 28.042815 -1.664791 22.203782 3.827194 4 H 3.248015 8.887456 6.779610 0.266323 0.642312 0.42104345E+01 0.36482561E+02 1.397788 1.331770 -1.432703 2.260610 0.997652 3.263008 9.640260 0.447491 1.579658 -0.649054 0.013525 -0.014828 0.024700 0.031826 0.006891 0.007453 -0.004088 0.002344 -0.021980 -0.013747 0.002441 0.011306 1.416559 1.367878 -0.097080 0.252551 1.313958 -0.162533 1.567843 -0.000281 5 H 3.766489 12.206825 3.715322 0.166220 1.061182 0.78748063E+01 0.78329420E+02 1.830175 1.719538 -1.460557 2.199647 0.994086 3.796864 11.312501 0.437327 1.408040 -0.680486 0.015778 0.006220 0.008364 0.018910 0.003521 0.001507 -0.006129 -0.000991 -0.006038 -0.007973 0.001188 0.006785 1.886434 2.151263 0.503909 0.293206 1.943754 0.307120 1.564285 -0.000280 6 H 2.194537 12.322871 3.435946 0.160582 0.968539 0.71055549E+01 0.67385020E+02 1.594117 1.536426 -0.870883 2.471168 0.999517 3.248780 8.795676 0.518423 1.245824 -0.717246 -0.009676 0.007890 0.003066 0.012856 -0.002082 -0.002801 -0.004623 -0.000346 -0.001466 -0.006515 0.001871 0.004645 1.600760 1.890846 -0.369573 -0.002324 1.657579 0.063028 1.253855 0.000042 7 H 3.100000 11.359461 2.533347 0.166949 0.976745 0.72293069E+01 0.69354426E+02 1.652558 1.589652 -0.874174 2.479283 0.999155 3.312705 9.236050 0.487068 1.310807 -0.703089 0.004881 -0.007737 -0.011030 0.014330 -0.002217 -0.001771 0.001850 -0.013224 0.011555 -0.009066 0.002372 0.006694 1.674121 1.367776 -0.068420 -0.116385 1.516559 0.371394 2.138029 0.000047 8 H 1.426139 7.346003 6.736629 0.162729 0.904834 0.68919713E+01 0.66993328E+02 1.705740 1.657204 -1.561339 2.150462 0.992212 3.953624 12.043564 0.421675 1.494306 -0.663569 0.008500 -0.008311 0.011793 0.016745 0.000369 -0.004208 -0.006823 0.002510 -0.003794 -0.008572 0.000812 0.007760 1.710028 1.598161 -0.106526 0.249766 1.627878 -0.335246 1.904046 -0.000132 9 H 0.986559 6.995669 5.237353 0.163567 0.866595 0.66278680E+01 0.63819753E+02 1.660515 1.627849 -1.565154 2.152272 0.990783 3.910932 11.869416 0.424267 1.499291 -0.662810 0.001392 -0.010092 -0.010633 0.014726 0.002097 0.001991 0.003176 0.001157 0.001587 -0.003464 -0.001430 0.004893 1.664608 1.398530 0.078194 -0.013098 1.793079 0.365016 1.802214 -0.000007 10 H 11.067212 8.002870 6.114669 0.165109 0.907064 0.68196988E+01 0.65281274E+02 1.640808 1.596488 -1.111405 2.364601 0.997173 3.550778 10.297211 0.456547 1.401515 -0.682915 -0.014238 0.007559 0.004345 0.016695 -0.006998 -0.005811 0.001755 0.007623 -0.004378 -0.007749 -0.003670 0.011418 1.660071 2.210234 -0.161451 -0.176907 1.425855 0.026692 1.344125 0.000051 11 H -1.431693 12.176169 3.022571 0.160955 1.225644 0.97141604E+01 0.10121381E+03 1.961154 1.869913 -1.588417 2.125401 0.994837 3.944208 11.790670 0.435515 1.349798 -0.691907 -0.011795 0.002250 -0.009845 0.015528 -0.000716 -0.003621 -0.001428 0.003745 0.008773 -0.004317 -0.001247 0.005565 1.977939 2.304053 -0.400000 0.294219 1.924395 -0.054035 1.705371 0.000081 12 H 0.138065 12.355714 3.280456 0.165630 0.979144 0.71993031E+01 0.68604228E+02 1.621085 1.559556 -0.863858 2.480256 0.999594 3.225554 8.798237 0.507344 1.266902 -0.713140 0.010636 0.006099 -0.006965 0.014101 0.003082 -0.003282 -0.002291 -0.000126 0.007827 -0.004506 -0.001672 0.006178 1.626271 1.934886 0.362146 -0.084951 1.657180 0.002868 1.286748 0.000023 13 H -0.799179 11.768914 4.435885 0.173658 0.853925 0.63360706E+01 0.59259669E+02 1.553862 1.523479 -0.842992 2.503641 0.998821 3.301998 9.317041 0.476741 1.373676 -0.689673 -0.004915 -0.002821 0.016185 0.017148 0.002189 -0.002905 -0.000551 -0.003463 0.020687 -0.006671 -0.001002 0.007673 1.556893 1.316561 -0.016079 -0.181418 1.360567 0.151155 1.993551 0.000004 14 H 0.603977 6.452648 1.849444 0.167810 0.853876 0.62974798E+01 0.59833585E+02 1.644942 1.587093 -1.388816 2.236495 0.993284 3.796189 11.422855 0.429793 1.499923 -0.663124 -0.010845 -0.008966 -0.012285 0.018679 -0.001224 -0.003701 0.003759 -0.002526 -0.002082 -0.005097 -0.000886 0.005983 1.664477 1.593173 0.233340 0.279532 1.645984 0.351288 1.754274 -0.000154 15 H 1.095079 6.678177 3.355041 0.155998 0.868221 0.65391463E+01 0.62575102E+02 1.646598 1.604353 -1.378045 2.233839 0.993015 3.840117 11.510673 0.433626 1.476081 -0.667299 -0.002026 -0.004262 0.012945 0.013779 0.000059 0.000690 -0.002073 0.000966 0.007842 -0.002666 -0.000859 0.003525 1.657204 1.380021 -0.061371 0.027498 1.465214 -0.261555 2.126376 -0.000118 16 H 1.955589 7.260597 2.136405 0.163929 0.900882 0.68012320E+01 0.64900488E+02 1.620010 1.584590 -1.031111 2.402783 0.997770 3.481836 10.000740 0.463627 1.384450 -0.686697 0.011544 0.005494 -0.008821 0.015532 0.004274 -0.006911 -0.001980 0.006099 0.001700 -0.006326 -0.003871 0.010197 1.633227 2.150439 0.059570 -0.225921 1.338057 -0.016922 1.411184 -0.000076 17 H 9.050178 10.207748 1.706596 0.262001 0.702619 0.45911485E+01 0.40503802E+02 1.463697 1.374336 -1.392715 2.271271 0.998107 3.279338 9.660408 0.450024 1.542751 -0.655285 -0.019803 0.015401 -0.016496 0.030025 0.002223 0.009984 0.003924 -0.019032 -0.005805 -0.015769 0.002699 0.013071 1.504730 1.784792 -0.202862 0.272254 1.280389 -0.056509 1.449010 0.000032 18 H 7.713908 13.008211 5.861840 0.266323 0.642312 0.42104353E+01 0.36482568E+02 1.397788 1.331770 -1.432703 2.260610 0.997652 3.263008 9.640259 0.447491 1.579658 -0.649054 -0.013525 0.014828 -0.024700 0.031826 0.006891 0.007453 -0.004088 0.002344 -0.021980 -0.013747 0.002441 0.011306 1.416559 1.367878 -0.097080 0.252551 1.313958 -0.162533 1.567843 -0.000281 19 H 7.195434 9.688842 8.926128 0.166220 1.061183 0.78748113E+01 0.78329478E+02 1.830175 1.719538 -1.460557 2.199647 0.994086 3.796865 11.312502 0.437327 1.408039 -0.680487 -0.015778 -0.006220 -0.008364 0.018910 0.003521 0.001507 -0.006129 -0.000990 -0.006038 -0.007973 0.001188 0.006785 1.886434 2.151263 0.503909 0.293206 1.943754 0.307120 1.564285 -0.000281 20 H 8.767386 9.572796 9.205504 0.160581 0.968539 0.71055580E+01 0.67385052E+02 1.594118 1.536426 -0.870883 2.471168 0.999517 3.248781 8.795677 0.518423 1.245824 -0.717246 0.009676 -0.007890 -0.003066 0.012856 -0.002082 -0.002801 -0.004623 -0.000346 -0.001466 -0.006515 0.001871 0.004645 1.600760 1.890846 -0.369573 -0.002324 1.657579 0.063028 1.253856 0.000042 21 H 7.861923 10.536206 10.108103 0.166949 0.976745 0.72293070E+01 0.69354426E+02 1.652558 1.589652 -0.874174 2.479283 0.999155 3.312705 9.236050 0.487068 1.310807 -0.703089 -0.004881 0.007737 0.011030 0.014330 -0.002217 -0.001771 0.001850 -0.013224 0.011555 -0.009066 0.002372 0.006694 1.674121 1.367776 -0.068420 -0.116385 1.516559 0.371394 2.138029 0.000046 22 H 9.535784 14.549664 5.904821 0.162729 0.904835 0.68919730E+01 0.66993345E+02 1.705740 1.657204 -1.561339 2.150462 0.992212 3.953624 12.043561 0.421676 1.494305 -0.663569 -0.008500 0.008311 -0.011793 0.016745 0.000369 -0.004208 -0.006823 0.002510 -0.003794 -0.008572 0.000812 0.007760 1.710028 1.598161 -0.106526 0.249765 1.627877 -0.335246 1.904045 -0.000132 23 H 9.975364 14.899998 7.404097 0.163568 0.866595 0.66278696E+01 0.63819771E+02 1.660515 1.627849 -1.565154 2.152272 0.990783 3.910932 11.869416 0.424267 1.499290 -0.662810 -0.001392 0.010092 0.010633 0.014726 0.002097 0.001991 0.003176 0.001157 0.001587 -0.003464 -0.001430 0.004893 1.664608 1.398530 0.078194 -0.013098 1.793079 0.365016 1.802214 -0.000007 24 H -0.105289 13.892797 6.526781 0.165109 0.907064 0.68196947E+01 0.65281223E+02 1.640807 1.596488 -1.111404 2.364601 0.997173 3.550777 10.297206 0.456547 1.401514 -0.682915 0.014238 -0.007559 -0.004345 0.016695 -0.006998 -0.005811 0.001755 0.007623 -0.004378 -0.007749 -0.003670 0.011418 1.660070 2.210233 -0.161451 -0.176907 1.425854 0.026692 1.344125 0.000051 25 H 12.393616 9.719498 9.618879 0.160956 1.225644 0.97141620E+01 0.10121383E+03 1.961154 1.869912 -1.588417 2.125401 0.994837 3.944208 11.790669 0.435515 1.349797 -0.691907 0.011795 -0.002250 0.009845 0.015528 -0.000716 -0.003621 -0.001428 0.003745 0.008773 -0.004318 -0.001247 0.005565 1.977939 2.304053 -0.400000 0.294219 1.924394 -0.054035 1.705370 0.000081 26 H 10.823858 9.539953 9.360994 0.165630 0.979144 0.71993038E+01 0.68604241E+02 1.621085 1.559557 -0.863857 2.480257 0.999594 3.225554 8.798239 0.507344 1.266903 -0.713140 -0.010636 -0.006099 0.006965 0.014101 0.003082 -0.003282 -0.002291 -0.000126 0.007827 -0.004506 -0.001672 0.006178 1.626271 1.934886 0.362146 -0.084951 1.657180 0.002868 1.286748 0.000023 27 H 11.761102 10.126753 8.205565 0.173658 0.853924 0.63360651E+01 0.59259610E+02 1.553862 1.523479 -0.842993 2.503641 0.998821 3.301997 9.317040 0.476741 1.373677 -0.689672 0.004915 0.002821 -0.016185 0.017148 0.002189 -0.002905 -0.000551 -0.003463 0.020687 -0.006671 -0.001002 0.007673 1.556893 1.316561 -0.016079 -0.181418 1.360567 0.151155 1.993551 0.000004 28 H 10.357946 15.443019 10.792006 0.167810 0.853876 0.62974798E+01 0.59833585E+02 1.644942 1.587093 -1.388816 2.236495 0.993284 3.796189 11.422855 0.429793 1.499923 -0.663124 0.010845 0.008966 0.012285 0.018679 -0.001224 -0.003701 0.003759 -0.002526 -0.002082 -0.005097 -0.000886 0.005983 1.664477 1.593173 0.233340 0.279532 1.645984 0.351288 1.754274 -0.000154 29 H 9.866844 15.217490 9.286409 0.155998 0.868221 0.65391463E+01 0.62575101E+02 1.646598 1.604353 -1.378045 2.233839 0.993015 3.840117 11.510673 0.433626 1.476081 -0.667299 0.002026 0.004262 -0.012945 0.013779 0.000059 0.000690 -0.002073 0.000966 0.007842 -0.002666 -0.000859 0.003525 1.657204 1.380021 -0.061371 0.027498 1.465214 -0.261555 2.126376 -0.000118 30 H 9.006334 14.635070 10.505045 0.163929 0.900881 0.68012282E+01 0.64900445E+02 1.620010 1.584590 -1.031110 2.402784 0.997770 3.481835 10.000738 0.463626 1.384451 -0.686697 -0.011544 -0.005494 0.008821 0.015532 0.004274 -0.006911 -0.001979 0.006099 0.001700 -0.006326 -0.003871 0.010197 1.633227 2.150439 0.059570 -0.225921 1.338057 -0.016922 1.411184 -0.000076 31 H 1.911745 11.687919 10.934854 0.262001 0.702620 0.45911521E+01 0.40503841E+02 1.463697 1.374336 -1.392715 2.271271 0.998107 3.279339 9.660411 0.450024 1.542750 -0.655285 0.019803 -0.015401 0.016496 0.030025 0.002223 0.009984 0.003924 -0.019032 -0.005805 -0.015769 0.002699 0.013071 1.504731 1.784792 -0.202862 0.272254 1.280389 -0.056509 1.449010 0.000032 32 H 6.901998 8.726144 1.554898 0.265963 0.644544 0.42308804E+01 0.36724346E+02 1.403824 1.337124 -1.449633 2.252811 0.997536 3.278947 9.713328 0.445286 1.584689 -0.648181 0.013321 0.028748 0.000542 0.031688 0.003130 -0.009630 0.006279 0.006290 -0.009894 -0.013684 0.002418 0.011266 1.422792 1.373702 0.269356 -0.042582 1.653254 -0.028867 1.241422 -0.000282 33 H 7.420520 4.412700 0.212376 0.165890 1.063136 0.78918447E+01 0.78541046E+02 1.832332 1.721302 -1.458923 2.200093 0.994196 3.800495 11.326227 0.437140 1.407885 -0.680508 0.015529 0.004254 -0.009539 0.018714 -0.000575 -0.003991 0.004625 -0.003435 -0.015025 -0.008295 0.001351 0.006943 1.888779 2.154387 0.002058 -0.584484 1.394416 0.010710 2.117533 -0.000282 34 H 5.848571 4.112730 0.251565 0.159959 0.972020 0.71375159E+01 0.67764751E+02 1.597874 1.539798 -0.878068 2.467835 0.999521 3.255291 8.818565 0.517890 1.245696 -0.717258 -0.009590 -0.001451 -0.008616 0.012974 -0.001207 0.003269 0.002662 -0.003572 -0.011446 -0.006495 0.001945 0.004550 1.604591 1.895851 0.183530 0.322656 1.302840 0.143942 1.615081 0.000043 35 H 6.754038 3.812764 1.537200 0.165955 0.980178 0.72594122E+01 0.69703222E+02 1.655050 1.591813 -0.869222 2.480542 0.999142 3.318297 9.250243 0.487350 1.308923 -0.703467 0.004691 -0.006180 0.012467 0.014685 -0.000415 0.002858 -0.000570 -0.010660 0.018138 -0.008908 0.002222 0.006686 1.676749 1.369445 -0.066846 0.117820 1.663577 -0.456157 1.997225 0.000047 36 H 5.080115 9.459651 2.911326 0.161917 0.909169 0.69352065E+01 0.67526100E+02 1.711481 1.662571 -1.563896 2.148389 0.991998 3.968152 12.102014 0.420883 1.494625 -0.663465 0.008405 0.014568 0.001280 0.016868 -0.003715 0.001845 0.003675 -0.002766 -0.020398 -0.008653 0.000990 0.007664 1.715817 1.603127 0.270678 -0.032877 2.133442 0.048388 1.410882 -0.000132 37 H 4.640548 8.336408 3.964359 0.163438 0.867362 0.66350004E+01 0.63903349E+02 1.661200 1.628468 -1.561966 2.153338 0.990734 3.912506 11.874206 0.424301 1.498818 -0.662886 0.001450 -0.004191 0.014102 0.014782 0.000651 -0.002810 -0.002103 0.002728 0.006646 -0.003345 -0.001472 0.004817 1.665313 1.399023 -0.050389 -0.061510 1.484601 -0.186852 2.112314 -0.000007 38 H 3.759197 8.592583 2.653440 0.165999 0.902467 0.67754041E+01 0.64750756E+02 1.635535 1.591582 -1.108154 2.367018 0.997171 3.538900 10.253849 0.457133 1.402020 -0.682863 -0.013830 -0.000035 -0.008430 0.016197 -0.001462 0.008969 -0.001465 0.008039 -0.003479 -0.007726 -0.003696 0.011422 1.654640 2.201946 -0.071721 0.227278 1.337584 0.021936 1.424391 0.000051 39 H 2.222344 3.828088 0.585299 0.161449 1.224214 0.96999208E+01 0.10103170E+03 1.959915 1.868765 -1.584451 2.127357 0.994915 3.941674 11.782389 0.435556 1.350120 -0.691843 -0.011664 -0.009274 0.003144 0.015229 -0.002627 0.002586 -0.001788 -0.002190 -0.009089 -0.004434 -0.000965 0.005399 1.976679 2.302389 0.454601 0.199087 1.806087 0.121708 1.821562 0.000081 40 H 3.792101 3.961651 0.300867 0.165932 0.977395 0.71821968E+01 0.68396273E+02 1.618778 1.557398 -0.858478 2.482727 0.999606 3.221977 8.783810 0.507876 1.266407 -0.713254 0.010341 -0.008846 -0.001745 0.013720 -0.004510 -0.001024 -0.000492 -0.004811 -0.007118 -0.004521 -0.001778 0.006299 1.623956 1.932126 -0.254296 -0.270519 1.375174 0.158625 1.564568 0.000023 41 H 2.854843 5.255682 0.231339 0.173029 0.855943 0.63562212E+01 0.59504384E+02 1.557218 1.526614 -0.849562 2.500607 0.998766 3.308533 9.344533 0.475845 1.374961 -0.689407 -0.004982 0.015482 -0.005392 0.017135 -0.003670 -0.000450 -0.003588 -0.010818 0.000219 -0.006929 -0.000985 0.007914 1.560309 1.319112 -0.149595 0.105121 1.708176 -0.351012 1.653639 0.000004 42 H 4.257996 5.673905 6.128575 0.168400 0.854133 0.62995964E+01 0.59864345E+02 1.645810 1.587737 -1.391111 2.235557 0.993364 3.797701 11.431928 0.429511 1.500638 -0.662982 -0.010665 -0.006082 0.013423 0.018191 -0.002564 0.002711 -0.000868 0.002081 0.013500 -0.005093 -0.000843 0.005936 1.665442 1.594049 0.125696 -0.342552 1.423570 -0.222966 1.978707 -0.000153 43 H 4.749084 6.865025 5.180466 0.155667 0.871382 0.65693525E+01 0.62940133E+02 1.650680 1.608046 -1.378733 2.233081 0.992778 3.849712 11.548507 0.433107 1.476066 -0.667263 -0.002025 0.013464 -0.002628 0.013867 0.000564 -0.000452 -0.000999 -0.004246 -0.007100 -0.002614 -0.000952 0.003566 1.661406 1.382899 0.054738 0.039561 2.194346 -0.156187 1.406973 -0.000118 44 H 5.609608 5.518444 5.285390 0.162998 0.903651 0.68269265E+01 0.65203744E+02 1.622944 1.587229 -1.030441 2.402330 0.997739 3.487546 10.019910 0.463419 1.383838 -0.686809 0.011576 -0.010535 -0.000408 0.015657 -0.008358 -0.000222 -0.000624 0.001533 -0.012488 -0.006473 -0.004006 0.010479 1.636281 2.155337 -0.226402 0.061602 1.409881 -0.023264 1.343624 -0.000076 45 H 1.742217 3.672636 2.947986 0.261216 0.703482 0.45976057E+01 0.40571803E+02 1.464478 1.374989 -1.389572 2.272657 0.998163 3.280866 9.663718 0.450107 1.542048 -0.655412 -0.020086 -0.021765 -0.005157 0.030063 0.007539 -0.006895 0.003546 -0.006399 0.032087 -0.015784 0.002779 0.013004 1.505572 1.785919 0.337634 0.039627 1.456620 -0.044797 1.274178 0.000032 46 H 4.059925 13.169523 11.086552 0.265963 0.644544 0.42308803E+01 0.36724344E+02 1.403823 1.337124 -1.449634 2.252811 0.997536 3.278947 9.713327 0.445286 1.584689 -0.648181 -0.013321 -0.028748 -0.000542 0.031688 0.003130 -0.009630 0.006279 0.006290 -0.009894 -0.013684 0.002418 0.011266 1.422792 1.373702 0.269356 -0.042582 1.653253 -0.028867 1.241422 -0.000282 47 H 3.541403 17.482967 12.429074 0.165890 1.063135 0.78918417E+01 0.78541013E+02 1.832332 1.721303 -1.458923 2.200093 0.994196 3.800495 11.326229 0.437140 1.407885 -0.680507 -0.015529 -0.004254 0.009539 0.018714 -0.000575 -0.003991 0.004625 -0.003435 -0.015025 -0.008295 0.001351 0.006943 1.888779 2.154387 0.002059 -0.584484 1.394416 0.010710 2.117533 -0.000282 48 H 5.113352 17.782937 12.389885 0.159959 0.972021 0.71375245E+01 0.67764858E+02 1.597875 1.539800 -0.878070 2.467834 0.999521 3.255293 8.818574 0.517889 1.245696 -0.717258 0.009590 0.001451 0.008616 0.012974 -0.001207 0.003269 0.002662 -0.003572 -0.011446 -0.006495 0.001945 0.004550 1.604592 1.895853 0.183530 0.322657 1.302841 0.143943 1.615082 0.000042 49 H 4.207885 18.082903 11.104250 0.165955 0.980178 0.72594148E+01 0.69703260E+02 1.655051 1.591814 -0.869224 2.480542 0.999142 3.318298 9.250250 0.487349 1.308924 -0.703467 -0.004691 0.006180 -0.012468 0.014685 -0.000415 0.002858 -0.000570 -0.010660 0.018138 -0.008908 0.002222 0.006686 1.676750 1.369446 -0.066847 0.117820 1.663578 -0.456157 1.997226 0.000047 50 H 5.881808 12.436016 9.730124 0.161917 0.909169 0.69352087E+01 0.67526125E+02 1.711481 1.662571 -1.563896 2.148389 0.991998 3.968152 12.102013 0.420883 1.494625 -0.663465 -0.008405 -0.014568 -0.001280 0.016868 -0.003715 0.001845 0.003675 -0.002766 -0.020398 -0.008653 0.000990 0.007664 1.715817 1.603127 0.270678 -0.032877 2.133442 0.048388 1.410882 -0.000132 51 H 6.321375 13.559259 8.677091 0.163438 0.867362 0.66350034E+01 0.63903380E+02 1.661200 1.628468 -1.561965 2.153338 0.990734 3.912506 11.874203 0.424302 1.498817 -0.662886 -0.001450 0.004191 -0.014101 0.014782 0.000651 -0.002810 -0.002103 0.002728 0.006646 -0.003345 -0.001472 0.004817 1.665312 1.399023 -0.050389 -0.061510 1.484601 -0.186852 2.112314 -0.000007 52 H 7.202726 13.303084 9.988010 0.165999 0.902467 0.67754014E+01 0.64750720E+02 1.635535 1.591582 -1.108154 2.367018 0.997171 3.538899 10.253844 0.457133 1.402020 -0.682864 0.013830 0.000035 0.008430 0.016197 -0.001462 0.008969 -0.001465 0.008039 -0.003479 -0.007726 -0.003696 0.011422 1.654640 2.201945 -0.071721 0.227278 1.337583 0.021936 1.424391 0.000051 53 H 8.739579 18.067579 12.056151 0.161449 1.224214 0.96999206E+01 0.10103169E+03 1.959915 1.868764 -1.584451 2.127357 0.994915 3.941674 11.782387 0.435557 1.350119 -0.691843 0.011664 0.009274 -0.003144 0.015229 -0.002627 0.002586 -0.001788 -0.002190 -0.009089 -0.004434 -0.000965 0.005399 1.976679 2.302388 0.454601 0.199087 1.806087 0.121708 1.821561 0.000081 54 H 7.169822 17.934016 12.340583 0.165932 0.977395 0.71821973E+01 0.68396285E+02 1.618779 1.557399 -0.858479 2.482727 0.999606 3.221977 8.783813 0.507875 1.266408 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8.403072 8.352465 4.105943 0.155547 0.869176 0.65474158E+01 0.62667137E+02 1.647061 1.604777 -1.371936 2.236574 0.992896 3.840740 11.509588 0.433856 1.474995 -0.667495 -0.001943 -0.009099 -0.010499 0.014029 -0.000547 -0.000364 0.002860 -0.001004 0.002966 -0.002428 -0.001061 0.003489 1.657676 1.380346 0.006846 -0.066933 1.735007 0.417293 1.857675 -0.000117 72 H 9.263589 9.116626 5.219655 0.164016 0.900944 0.68019694E+01 0.64913811E+02 1.620565 1.585065 -1.038673 2.399390 0.997683 3.482345 10.004965 0.463354 1.385131 -0.686565 0.011482 0.004745 0.009170 0.015441 0.003964 0.007192 0.002704 0.004916 -0.001945 -0.006369 -0.003936 0.010304 1.633816 2.151450 0.165918 0.164727 1.378597 0.040131 1.371401 -0.000075 73 H 5.396210 8.015283 7.986868 0.260955 0.702418 0.45885048E+01 0.40459999E+02 1.461436 1.372462 -1.374942 2.278813 0.998198 3.275285 9.634626 0.451223 1.539432 -0.655875 -0.020491 0.006517 0.021766 0.030596 -0.009757 -0.002995 -0.007265 -0.013186 0.011959 -0.015725 0.002679 0.013046 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-0.000337 0.155325 0.016400 -0.038822 -0.087720 -0.100405 0.081633 -0.082101 -0.045500 0.127602 10.374094 11.997347 3.261800 3.436975 9.770845 0.100189 9.354090 0.020351 167 N 8.035099 12.629419 6.588724 -0.185945 28.822124 0.40174974E+03 0.92441524E+04 8.056898 6.600500 -0.358374 1.920360 0.998409 27.477680 77.698232 0.654584 0.406658 -1.072429 -0.022721 -0.078764 0.055460 0.098974 0.047767 0.015312 -0.036855 -0.039862 -0.063826 -0.067231 -0.001330 0.068561 8.836188 10.013634 2.350223 2.769013 8.167702 -0.903511 8.327227 -0.002181 168 N 11.784113 13.361840 10.865706 -0.237066 36.978914 0.56542673E+03 0.13925735E+05 9.234855 7.671594 0.208149 2.081440 0.998240 28.509639 78.785226 0.637145 0.390325 -1.102539 -0.041394 -0.140668 -0.071414 0.163098 -0.105672 -0.005587 -0.007336 -0.102436 -0.181572 -0.089723 -0.058021 0.147743 10.445128 10.801723 -0.492459 3.715706 9.266606 2.361136 11.267054 0.020149 169 N 12.172174 12.079193 10.574194 -0.191102 29.634014 0.40903509E+03 0.94645459E+04 8.252353 6.682975 -0.460679 1.883624 0.998271 27.817383 79.162154 0.646482 0.409459 -1.069416 -0.047169 0.084848 0.007526 0.097369 -0.023920 0.029323 0.038290 -0.088134 -0.076062 -0.072652 -0.000598 0.073250 9.159166 10.036155 -0.908661 3.223529 8.304778 2.026070 9.136565 -0.000172 170 N 11.989821 16.450149 12.074987 -0.479405 50.022101 0.72513328E+03 0.19031568E+05 11.184466 8.846349 -0.162111 1.940066 0.993855 32.028404 91.784771 0.576644 0.404708 -1.091090 0.007878 -0.018526 0.006339 0.021106 0.036406 -0.005628 0.059422 0.105337 0.049976 -0.101468 0.038552 0.062916 12.405026 9.659013 -2.184702 2.073248 14.440755 -5.085006 13.115310 0.023237 171 N 7.151940 6.852314 0.960497 -0.226029 36.517606 0.55123051E+03 0.13501387E+05 9.157978 7.566356 0.163291 2.067706 0.998771 28.363456 78.379658 0.642080 0.389468 -1.102221 -0.118349 0.050427 0.087254 0.155443 -0.041654 0.005183 0.047646 -0.169247 -0.122446 -0.082056 -0.044952 0.127008 10.375661 11.997701 1.345662 -4.543613 9.374839 0.131112 9.754442 0.020375 172 N 6.580816 7.907247 1.590294 -0.185000 28.784404 0.40106525E+03 0.92241370E+04 8.046943 6.591649 -0.356618 1.921203 0.998377 27.456984 77.612637 0.655528 0.406260 -1.072730 0.022660 -0.087178 -0.040911 0.098930 -0.010573 -0.048884 0.041025 -0.031925 -0.045361 -0.067351 -0.001088 0.068440 8.824896 9.997309 1.224831 -3.412882 9.064424 0.381298 7.412954 -0.002174 173 N 2.831840 4.569485 4.363070 -0.236505 36.946678 0.56482161E+03 0.13906291E+05 9.227645 7.666124 0.209747 2.082068 0.998293 28.493005 78.711308 0.637580 0.390186 -1.102702 0.041273 -0.008830 -0.157852 0.163397 0.047974 0.094245 0.065097 -0.002352 0.121451 -0.089677 -0.058217 0.147894 10.436433 10.793065 3.460767 -1.429215 8.715067 -2.043783 11.801166 0.020165 174 N 2.443783 4.180615 3.106510 -0.190527 29.613371 0.40864245E+03 0.94533300E+04 8.249385 6.680405 -0.464068 1.882949 0.998351 27.804728 79.121033 0.646504 0.409537 -1.069349 0.046488 0.034844 0.076917 0.096393 0.038117 0.005670 0.017033 0.005995 0.208036 -0.073444 0.000046 0.073399 9.155919 10.033405 3.245685 -0.824272 7.172150 -1.372407 10.262204 -0.000173 175 N -1.027898 5.445518 0.566463 -0.479405 50.022097 0.72513313E+03 0.19031563E+05 11.184467 8.846348 -0.162111 1.940065 0.993855 32.028402 91.784769 0.576644 0.404708 -1.091090 -0.007878 0.018526 -0.006339 0.021106 0.036406 -0.005628 0.059422 0.105337 0.049976 -0.101468 0.038553 0.062915 12.405026 9.659011 -2.184701 2.073248 14.440757 -5.085008 13.115311 0.023237 176 N 3.809983 15.043353 11.680953 -0.226029 36.517612 0.55123056E+03 0.13501389E+05 9.157979 7.566356 0.163291 2.067706 0.998771 28.363459 78.379667 0.642080 0.389468 -1.102221 0.118349 -0.050427 -0.087254 0.155444 -0.041654 0.005183 0.047646 -0.169247 -0.122446 -0.082056 -0.044952 0.127009 10.375662 11.997703 1.345663 -4.543614 9.374840 0.131112 9.754443 0.020375 177 N 4.381107 13.988420 11.051156 -0.185000 28.784404 0.40106525E+03 0.92241372E+04 8.046943 6.591649 -0.356619 1.921203 0.998377 27.456984 77.612637 0.655528 0.406260 -1.072730 -0.022660 0.087178 0.040911 0.098930 -0.010573 -0.048884 0.041025 -0.031925 -0.045361 -0.067351 -0.001088 0.068440 8.824896 9.997309 1.224830 -3.412882 9.064424 0.381298 7.412955 -0.002174 178 N 8.130083 17.326182 8.278380 -0.236505 36.946692 0.56482191E+03 0.13906301E+05 9.227648 7.666127 0.209746 2.082067 0.998293 28.493012 78.711338 0.637579 0.390186 -1.102702 -0.041273 0.008830 0.157852 0.163397 0.047974 0.094245 0.065097 -0.002352 0.121452 -0.089676 -0.058217 0.147894 10.436437 10.793069 3.460769 -1.429216 8.715071 -2.043785 11.801170 0.020165 179 N 8.518140 17.715052 9.534940 -0.190526 29.613360 0.40864228E+03 0.94533246E+04 8.249382 6.680403 -0.464067 1.882949 0.998351 27.804721 79.121001 0.646504 0.409537 -1.069349 -0.046488 -0.034844 -0.076917 0.096393 0.038117 0.005670 0.017033 0.005995 0.208036 -0.073444 0.000046 0.073399 9.155916 10.033401 3.245684 -0.824272 7.172147 -1.372407 10.262199 -0.000173 180 N 8.335796 16.829289 4.999188 -0.480525 50.053775 0.72568562E+03 0.19049735E+05 11.189036 8.849575 -0.164070 1.939339 0.993872 32.040498 91.828993 0.576551 0.404695 -1.091096 0.008331 0.015732 0.013233 0.022181 -0.023249 -0.028475 -0.063470 0.098905 0.031690 -0.101757 0.038914 0.062844 12.410344 9.663236 2.889201 0.855710 17.857773 3.118034 9.710025 0.023252 181 N 10.805969 4.704221 6.226925 -0.224547 36.418607 0.54941453E+03 0.13445064E+05 9.140072 7.552828 0.161133 2.067746 0.998764 28.316307 78.200722 0.642825 0.389359 -1.102359 -0.117895 0.049747 -0.087847 0.155213 0.025512 0.033377 0.039821 -0.017745 0.331594 -0.082396 -0.045407 0.127803 10.353881 11.970295 -4.594782 1.104076 9.525349 -0.228827 9.565999 0.020348 182 N 10.234845 4.722172 4.998429 -0.187657 28.891135 0.40297450E+03 0.92801924E+04 8.071516 6.611462 -0.358093 1.919740 0.998369 27.522534 77.879964 0.653850 0.406770 -1.072262 0.022007 0.009072 0.096622 0.099511 -0.036500 0.033505 -0.004042 0.031030 0.149024 -0.066671 -0.001720 0.068390 8.852940 10.033138 -3.581515 0.652747 7.518873 0.521549 9.006809 -0.002173 183 N 6.485824 8.792355 6.502635 -0.234577 36.883610 0.56365841E+03 0.13870507E+05 9.217378 7.658324 0.213856 2.083776 0.998300 28.465210 78.614364 0.637892 0.390196 -1.102695 0.041801 -0.133330 0.086918 0.164557 0.057621 -0.088849 -0.058916 0.009462 0.157495 -0.089669 -0.058820 0.148490 10.423816 10.779974 -2.962185 -2.279830 12.782438 -0.314859 7.709034 0.020140 184 N 6.097777 7.898578 7.467684 -0.192246 29.690583 0.41000032E+03 0.94935586E+04 8.267432 6.695173 -0.470306 1.880164 0.998288 27.853631 79.322866 0.645194 0.409988 -1.068949 0.045571 0.049320 -0.068032 0.095591 -0.013974 -0.035455 -0.054302 -0.058960 0.011177 -0.072673 0.000011 0.072662 9.176227 10.052663 -2.341536 -2.402158 10.706255 -0.655091 6.769763 -0.000175 185 N 2.626127 5.066378 7.642262 -0.480526 50.053800 0.72568603E+03 0.19049749E+05 11.189039 8.849577 -0.164069 1.939339 0.993872 32.040510 91.829035 0.576551 0.404695 -1.091096 -0.008331 -0.015732 -0.013233 0.022181 -0.023249 -0.028476 -0.063470 0.098905 0.031690 -0.101757 0.038914 0.062843 12.410348 9.663238 2.889203 0.855711 17.857776 3.118036 9.710028 0.023252 186 N 0.155954 17.191446 6.414525 -0.224548 36.418620 0.54941476E+03 0.13445072E+05 9.140075 7.552830 0.161132 2.067746 0.998764 28.316313 78.200748 0.642825 0.389359 -1.102359 0.117895 -0.049747 0.087847 0.155213 0.025512 0.033377 0.039821 -0.017745 0.331594 -0.082396 -0.045407 0.127803 10.353884 11.970297 -4.594784 1.104077 9.525353 -0.228828 9.566002 0.020347 187 N 0.727078 17.173495 7.643021 -0.187657 28.891134 0.40297448E+03 0.92801919E+04 8.071516 6.611462 -0.358093 1.919740 0.998369 27.522534 77.879964 0.653850 0.406770 -1.072262 -0.022007 -0.009072 -0.096622 0.099511 -0.036500 0.033505 -0.004042 0.031030 0.149024 -0.066671 -0.001720 0.068390 8.852940 10.033138 -3.581515 0.652746 7.518874 0.521549 9.006809 -0.002173 188 N 4.476099 13.103312 6.138815 -0.234577 36.883613 0.56365852E+03 0.13870510E+05 9.217379 7.658325 0.213856 2.083776 0.998300 28.465212 78.614372 0.637892 0.390196 -1.102695 -0.041801 0.133330 -0.086918 0.164557 0.057621 -0.088849 -0.058916 0.009462 0.157495 -0.089669 -0.058820 0.148490 10.423816 10.779976 -2.962184 -2.279831 12.782437 -0.314859 7.709035 0.020140 189 N 4.864146 13.997089 5.173766 -0.192246 29.690585 0.41000035E+03 0.94935596E+04 8.267432 6.695174 -0.470306 1.880164 0.998288 27.853634 79.322876 0.645194 0.409988 -1.068949 -0.045571 -0.049320 0.068032 0.095591 -0.013974 -0.035455 -0.054302 -0.058960 0.011178 -0.072673 0.000011 0.072662 9.176228 10.052664 -2.341536 -2.402158 10.706255 -0.655090 6.769764 -0.000174 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 12.000001 The total net atomic charge of the unit cell is 0.000005 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= 21140 The rms potential error without charges in kcal/mol is= 9.15003 The rms potential error with partial charges in kcal/mol is= 2.06153 The RRMSE value at monopole order= 0.22530 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.04425 The RRMSE value at monopole order with cloud penetration is= 0.22341 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.71149 The RRMSE value at dipole order= 0.07776 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.72493 The RRMSE value at dipole order with cloud penetration= 0.07923 ****************************************************** 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.