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0.504744 -0.143988 C 20.074251 11.058912 0.588629 0.083491 C 21.301044 10.411652 0.674904 -0.149176 C 21.355676 9.022752 0.677294 -0.135332 C 20.093964 12.534739 0.486342 0.078164 C 10.177066 -0.604820 23.171612 -0.163042 C 10.267612 0.781182 23.114972 -0.094286 C 20.275837 15.306605 0.373300 -0.022224 C 20.436436 14.648317 1.587123 -0.099248 C 20.345695 13.262453 1.643524 -0.165289 C 20.681521 16.722686 0.271730 0.619852 C 19.255901 20.318704 0.273164 0.626108 C 17.963545 21.020192 0.394092 -0.024788 C 7.520766 7.648552 23.131940 -0.169356 C 6.336123 8.434898 23.268402 0.089400 C 5.694328 8.935062 22.108591 -0.158057 C 17.444699 21.378813 1.700642 -0.122872 C 0.792705 1.854545 10.840042 0.096669 C 0.128088 1.009844 11.721432 -0.200903 C -0.687180 -0.003619 11.231744 0.117577 C -0.838027 -0.172657 9.860189 -0.197880 C -0.173410 0.672044 8.978799 0.095982 C -1.359407 -0.894267 12.200365 0.052517 C -1.184754 -0.797116 13.575983 -0.131958 C -1.819516 -1.698941 14.422480 -0.144209 C -2.628541 -2.697779 13.893121 0.084244 C -2.802804 -2.794791 12.517742 -0.145714 C -2.168236 -1.893242 11.671244 -0.135763 C -3.247303 -3.750001 14.729103 0.077025 C -2.513217 -4.813817 15.240060 -0.163892 C -3.150517 -5.813195 15.966346 -0.094584 C -4.522294 -5.748895 16.180958 -0.021644 C -5.256575 -4.684941 15.669762 -0.099517 C -4.619079 -3.685701 14.943714 -0.166029 C -5.242137 -6.942825 16.667300 0.619446 C -6.463258 -8.667261 19.907506 0.626429 C -6.461882 -8.455862 21.367726 -0.024370 C -5.486024 -9.086696 22.174074 -0.170078 C -5.573238 -8.973678 23.595339 0.089393 C 5.108380 4.123518 0.509285 -0.158217 C -7.524759 -7.696004 21.998417 -0.122699 C 7.712458 3.567523 7.026024 0.096779 C 9.051841 3.336128 6.735175 -0.200868 C 9.401507 2.595031 5.612646 0.117302 C 8.411595 2.085051 4.780488 -0.197652 C 7.072212 2.316445 5.071337 0.096351 C 10.836310 2.389301 5.325621 0.052913 C 11.855492 2.934878 6.097554 -0.131773 C 13.183362 2.731080 5.739788 -0.144289 C 13.491660 1.981979 4.610089 0.083404 C 12.472478 1.436815 3.838395 -0.145645 C 11.144803 1.640476 4.195922 -0.135399 C 14.876508 1.815295 4.116817 0.078088 C 15.550493 2.832197 3.450995 -0.163126 C 16.827043 2.607562 2.948641 -0.094363 C 17.429216 1.365473 3.111631 -0.022152 C 16.755036 0.348296 3.777453 -0.099357 C 15.478681 0.573207 4.279807 -0.165319 C 18.629076 1.026174 2.320818 0.619872 C 22.494642 1.097649 2.447482 0.626111 C 23.586804 1.485242 3.360657 -0.024825 C 24.217279 2.743198 3.217503 -0.169350 C 25.353539 3.052417 4.026001 0.089410 C -3.230759 4.276016 3.825729 -0.158056 C 24.097857 0.538574 4.334057 -0.122961 C -8.272330 17.525487 4.237506 0.096836 C -8.847182 17.216287 5.464712 -0.200860 C -9.530916 18.193602 6.178093 0.117421 C -9.639994 19.480668 5.664267 -0.197820 C -9.065142 19.789868 4.437061 0.096211 C -10.146551 17.820104 7.468392 0.052997 C -10.113185 16.530278 7.985563 -0.131821 C -10.751845 16.246741 9.187436 -0.143966 C -11.423871 17.253031 9.871661 0.083774 C -11.457237 18.542443 9.354250 -0.149144 C -10.818772 18.826118 8.152616 -0.135456 C -12.209660 16.996125 11.098628 0.077838 C 15.812463 16.384876 11.061824 -0.163326 C 15.082677 16.222900 12.233823 -0.094937 C -13.669233 16.673000 13.442627 -0.020759 C -12.421362 17.284525 13.479432 -0.098643 C -11.691770 17.446225 12.307432 -0.165229 C -14.554929 16.790155 14.618212 0.618917 C -15.773710 14.847160 17.733189 0.625760 C -15.574872 13.546711 18.401162 -0.023669 C 12.774876 12.493512 18.189657 -0.170044 C 12.910493 11.284958 18.938886 0.089406 C 11.941657 10.261702 18.792147 -0.158183 C -14.504176 13.374935 19.365002 -0.122491 C -0.232421 11.840608 19.661348 0.096876 C -0.332339 11.195543 18.434142 -0.200840 C 0.816982 10.876666 17.720761 0.117332 C 2.066807 11.202854 18.234587 -0.197793 C 2.166726 11.847919 19.461793 0.096311 C 0.670037 10.171717 16.430462 0.052857 C -0.557154 9.773228 15.913291 -0.131808 C -0.611606 9.076559 14.711418 -0.144184 C 0.561132 8.778379 14.027193 0.082806 C 1.787931 9.176730 14.544604 -0.145725 C 1.842579 9.873261 15.746238 -0.135448 C 0.580829 7.951871 12.800226 0.079922 C 0.420425 6.571802 12.837030 -0.163834 C 0.510956 5.829738 11.665031 -0.094401 C 0.762670 6.468019 10.456227 -0.022081 C 0.923269 7.848364 10.419422 -0.099363 C 0.832543 8.590152 11.591422 -0.165891 C 1.168339 5.672005 9.280642 0.619769 C -0.257323 3.875208 6.165665 0.626133 C -1.549688 3.629185 5.497692 -0.024735 C -2.235970 2.410691 5.709197 -0.169445 C -3.420623 2.135691 4.959968 0.089418 C 25.207384 0.881184 5.106707 -0.158143 C -2.068547 4.581371 4.533852 -0.122733 C 20.305918 -5.337296 16.872830 0.096801 C 19.641305 -4.151636 17.163679 -0.201819 C 18.826051 -4.068976 18.286208 0.116293 C 18.675215 -5.172251 19.118366 -0.198697 C 19.339828 -6.357910 18.827517 0.096200 C 18.153828 -2.784800 18.573233 0.053616 C 18.328471 -1.642062 17.801300 -0.132098 C 17.693713 -0.458058 18.159066 -0.144648 C 16.884704 -0.417067 19.288765 0.082443 C 16.710451 -1.559667 20.060459 -0.146179 C 17.345014 -2.743533 19.702932 -0.135769 C 16.265948 0.833030 19.782037 0.078725 C -12.269757 1.807447 20.447859 -0.163292 C -12.907051 2.936123 20.950213 -0.094553 C 14.990971 3.089830 20.787223 -0.022482 C 14.256681 2.115138 20.121401 -0.099494 C 14.894170 0.986738 19.619047 -0.165370 C 14.271138 4.107987 21.578036 0.619934 C 13.050015 7.776305 21.451372 0.626283 C 13.051380 8.935185 20.538197 -0.025437 C -15.242560 9.948921 20.681351 -0.169425 C -15.329785 11.123255 19.872853 0.089288 C -14.404659 12.177419 20.073125 -0.158627 C 11.988490 9.101441 19.564797 -0.123484 N -3.033830 -9.962213 18.154047 -0.195881 N 1.375358 7.616790 5.744807 -0.191659 N 10.773747 25.186506 3.274621 -0.191803 N 10.398349 4.755239 20.624233 -0.191754 N -12.790330 6.905260 23.449556 -0.191684 N 11.132044 14.964825 14.430128 -0.189765 N 20.530246 4.040592 0.449298 -0.191789 N 0.641663 1.685645 9.468726 -0.191939 N 6.722741 3.057405 6.194105 -0.191664 N -8.381213 18.812416 3.723919 -0.191914 N 1.017209 12.166934 20.174935 -0.191733 N 20.154887 -6.440433 17.704749 -0.196187 O 9.351808 -11.654624 22.781344 -0.547155 O -0.328405 14.279961 21.378481 -0.559350 O 12.300447 -11.544104 22.614769 -0.513998 O 2.638772 14.188205 21.401185 -0.545992 O -4.348828 18.729879 1.117510 -0.547157 O -5.940512 18.248069 2.520373 -0.559364 O -5.227495 21.546729 1.284085 -0.514024 O -7.016069 21.014969 2.497669 -0.546119 O 11.221230 17.804715 14.364645 -0.544979 O 20.590010 -7.909659 15.386082 -0.560209 O 10.050253 16.437224 16.708406 -0.516384 O 19.662754 -9.260315 17.861764 -0.548904 O 3.289414 2.716352 9.534209 -0.547170 O 5.192531 2.977951 8.512772 -0.559374 O 2.390419 1.156473 7.190448 -0.514052 O 4.228167 1.653464 6.037090 -0.545985 O -0.404703 11.758814 22.601624 -0.547149 O 9.428100 25.172271 0.842913 -0.559392 O 2.543935 11.559296 22.589197 -0.514082 O 12.395278 25.237812 0.911024 -0.546137 O 5.407761 5.400855 7.119469 -0.547159 O 3.816073 6.856672 6.835311 -0.559290 O 4.529060 4.136664 4.596706 -0.513984 O 2.740484 5.453538 4.450445 -0.545873 O 20.977741 17.335738 1.297230 -0.547207 O 10.833505 3.481851 23.055941 -0.559364 O 19.806764 20.049240 1.309657 -0.514095 O 9.906248 6.301182 22.987830 -0.546052 O -6.467175 -6.899085 16.779385 -0.551600 O -4.564054 -7.914472 17.063543 -0.562168 O -7.366136 -8.148878 19.302148 -0.519301 O -5.528387 -9.396210 19.448409 -0.554598 O 19.108317 -0.103738 2.414740 -0.547239 O 19.184616 1.941799 1.677461 -0.559326 O 22.056958 -0.014739 2.593743 -0.514092 O 22.151793 1.968014 1.586645 -0.546024 O -14.105336 17.263297 15.661875 -0.549508 O 13.572761 16.289290 14.543170 -0.557469 O -14.984006 15.710637 18.018063 -0.515532 O 12.497204 14.925525 16.950740 -0.550090 O 1.464544 6.253578 8.236979 -0.547175 O 1.076818 4.428260 9.355684 -0.559312 O 0.293537 4.907567 5.880791 -0.514011 O 0.149529 2.959585 6.948114 -0.546069 O 13.046099 4.183185 21.484114 -0.547180 O -14.320571 4.936973 22.221393 -0.559326 O 12.147136 6.992857 21.305111 -0.514059 O -15.284902 7.743198 22.312209 -0.545962 O 20.833073 0.000000 0.000000 -0.708218 O -6.944282 19.641636 0.000000 -0.708219 O -6.944282 -9.820657 17.010248 -0.687747 O 2.812303 3.977182 6.888606 -0.708212 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 Ni 20.636779 1.970071 0.194537 0.981352 96.553618 0.16109998E+04 0.48678684E+05 16.801862 12.831973 0.658141 2.131139 0.992374 42.154838 107.013196 0.528859 0.383286 -1.172865 0.003421 -0.055815 -0.004588 0.056108 -0.011902 0.001649 -0.000491 0.085078 -0.034776 -0.038379 -0.011636 0.050016 23.587604 23.628197 -0.577677 0.427991 23.701312 0.177444 23.433305 1.243179 2 Ni -14.777945 6.315539 23.704317 0.981301 96.476383 0.16094564E+04 0.48622163E+05 16.797175 12.828728 0.657891 2.131048 0.992368 42.156550 107.019351 0.528727 0.383459 -1.172690 -0.053775 -0.015412 0.004647 0.056133 -0.036014 0.001140 -0.001173 -0.051250 -0.034668 -0.038430 -0.011587 0.050018 23.580259 24.048666 -0.426391 -0.025151 23.265820 -0.462807 23.426292 1.243070 3 Ni 11.864584 16.442044 15.712541 0.974392 96.918736 0.16191214E+04 0.48975607E+05 16.823740 12.850046 0.674876 2.135581 0.992304 42.226357 107.179468 0.529474 0.382438 -1.173755 0.019036 0.033803 0.032674 0.050721 -0.005600 -0.019594 -0.030583 0.006160 0.096612 -0.040603 -0.009723 0.050326 23.618598 23.002267 -0.283732 0.328712 23.631406 0.030817 24.222120 -1.486716 4 Ni 1.790206 2.868668 8.186313 0.981393 96.667587 0.16132729E+04 0.48762652E+05 16.809888 12.837548 0.657626 2.131007 0.992368 42.154436 107.015281 0.528980 0.383078 -1.173070 0.028954 0.032970 -0.035026 0.056144 -0.003697 0.022342 0.028791 0.003422 0.094005 -0.038666 -0.011648 0.050314 23.600328 23.714106 -0.007002 0.065043 22.875771 -0.334287 24.211108 1.244613 5 Ni 1.123767 12.981582 22.095446 0.981328 96.526741 0.16104174E+04 0.48657430E+05 16.800496 12.830818 0.657983 2.131097 0.992367 42.155238 107.015507 0.528803 0.383355 -1.172794 0.003405 0.023899 0.050648 0.056107 0.007352 0.009607 -0.010488 0.065691 -0.092552 -0.038244 -0.011734 0.049977 23.585927 23.626505 0.659666 0.286697 23.344561 0.027340 23.786716 1.243315 6 Ni 4.735131 3.572899 6.577443 0.981347 96.674794 0.16133962E+04 0.48767216E+05 16.810508 12.837876 0.657633 2.130987 0.992368 42.155897 107.019225 0.528984 0.383069 -1.173080 -0.053769 0.011668 0.011091 0.056127 0.019033 0.030708 0.019395 -0.020083 0.058775 -0.038468 -0.011754 0.050222 23.601625 24.071932 0.190902 0.381001 23.802948 0.158654 22.929997 1.243280 7 Ni -7.648698 19.184390 1.803408 0.981368 96.547000 0.16108743E+04 0.48674106E+05 16.801412 12.831713 0.658155 2.131156 0.992374 42.153910 107.011133 0.528848 0.383300 -1.172850 0.021407 0.011204 -0.050668 0.056134 -0.014976 0.013289 -0.005371 -0.060456 -0.092885 -0.038513 -0.011565 0.050078 23.586497 22.960595 0.424841 0.067607 24.008006 -0.279541 23.790889 1.244607 8 Ni 21.303425 -8.142550 17.321411 0.984180 96.491163 0.16097621E+04 0.48619397E+05 16.776092 12.812523 0.685967 2.139878 0.992401 42.087951 106.729385 0.530297 0.382418 -1.173832 0.027711 -0.043451 -0.010301 0.052555 0.020070 -0.008682 -0.035677 -0.010692 0.084783 -0.039920 -0.014441 0.054361 23.554637 23.676580 0.080822 -0.019295 24.104380 -0.415127 22.882950 1.411464 9 Ni 10.880282 26.442378 1.608871 0.981342 96.468483 0.16093020E+04 0.48616457E+05 16.796527 12.828311 0.657935 2.131079 0.992368 42.155063 107.015333 0.528722 0.383471 -1.172678 0.003411 0.031925 -0.046073 0.056156 0.004674 -0.011046 0.011360 0.066892 -0.089793 -0.038546 -0.011535 0.050081 23.578854 23.617244 -0.081573 -0.713575 23.645147 -0.207332 23.474170 1.244670 10 Ni -5.021448 -9.887986 17.515948 0.984012 96.570309 0.16113261E+04 0.48675647E+05 16.779072 12.814364 0.688151 2.140618 0.992409 42.082599 106.705617 0.530562 0.382157 -1.174101 -0.050334 0.004548 -0.014654 0.052620 0.017965 -0.033582 -0.019263 -0.014967 0.082748 -0.040365 -0.014834 0.055199 23.559898 24.008933 0.234097 -0.365274 22.973692 0.309443 23.697069 1.413326 11 Ni 2.107880 5.767597 6.382906 0.981311 96.677128 0.16134588E+04 0.48769608E+05 16.810777 12.838147 0.657601 2.130968 0.992368 42.156740 107.022109 0.528977 0.383070 -1.173078 0.021407 -0.049450 0.015709 0.056128 0.018982 0.006464 0.036005 -0.007605 0.065423 -0.038498 -0.011702 0.050201 23.601830 22.973520 -0.153998 -0.405803 24.101165 0.234877 23.730806 1.243007 12 Ni 11.546910 5.274333 22.289983 0.981356 96.525439 0.16103726E+04 0.48655719E+05 16.800359 12.830626 0.657997 2.131108 0.992367 42.154633 107.013456 0.528808 0.383355 -1.172795 0.028894 0.013836 0.046057 0.056103 -0.017367 -0.014162 0.006854 -0.057726 -0.089458 -0.038234 -0.011750 0.049984 23.586031 23.699272 -0.055167 -0.045197 23.578675 0.741290 23.480145 1.243469 13 H -2.282970 -9.085784 16.473480 0.105888 1.236813 0.85344530E+01 0.84953150E+02 1.878600 1.682565 -1.276292 2.269724 0.994541 3.654841 10.225240 0.494656 1.243939 -0.715630 -0.010068 0.022725 -0.043822 0.050380 0.002740 -0.005310 -0.016467 0.011138 0.030352 -0.019718 -0.001234 0.020952 2.083963 1.885170 -0.243823 0.513308 1.789815 -0.464400 2.576905 0.000063 14 H -0.027241 -9.314825 17.056612 0.125637 1.120232 0.80168919E+01 0.77179652E+02 1.652243 1.555952 -0.978787 2.415744 0.998347 3.208753 8.330831 0.561813 1.132446 -0.745759 0.024219 0.012295 -0.022621 0.035348 0.001967 -0.002665 -0.012938 0.013961 0.022295 -0.017443 0.002371 0.015072 1.712361 2.106153 0.093004 -0.142170 1.378186 -0.206672 1.652744 0.000232 15 H -1.106305 -11.109903 20.524336 0.124595 1.121806 0.79166839E+01 0.75959563E+02 1.652721 1.544768 -0.928805 2.439013 0.998577 3.198062 8.283421 0.564745 1.130354 -0.746262 0.007360 -0.015796 0.031697 0.036172 0.001970 -0.001959 -0.013000 0.012783 0.024250 -0.017173 0.001848 0.015325 1.732355 1.872555 -0.125588 0.276062 1.417361 -0.306649 1.907149 0.000181 16 H -3.360082 -10.882243 19.943594 0.114545 1.229483 0.85932446E+01 0.85352409E+02 1.858951 1.683122 -1.080587 2.374811 0.996691 3.454815 9.533120 0.498818 1.236247 -0.719536 -0.035264 -0.018345 0.033283 0.051844 0.004643 -0.004839 -0.015620 0.014187 0.027865 -0.020207 0.000218 0.019989 2.012933 2.467949 0.252474 -0.514491 1.640178 -0.176259 1.930673 0.000094 17 H 1.888957 -9.572842 17.479622 0.111121 1.194282 0.84716839E+01 0.82543549E+02 1.715860 1.592000 -0.858314 2.463990 0.998880 3.257538 8.459029 0.560332 1.121883 -0.748842 -0.004437 0.016836 -0.034317 0.038481 0.000998 -0.002760 -0.013753 0.016563 0.025804 -0.019354 0.003282 0.016073 1.810638 1.887169 -0.182348 0.354880 1.494515 -0.387513 2.050230 0.000018 18 H 4.123221 -9.923304 18.077093 0.118550 1.289855 0.95891146E+01 0.96520414E+02 1.833499 1.719621 -0.903237 2.450281 0.998741 3.277228 8.693736 0.526196 1.156426 -0.742032 0.026689 0.012802 -0.025279 0.038926 0.002141 -0.003174 -0.014075 0.021220 0.019292 -0.021045 0.005605 0.015440 1.881027 2.283791 0.143830 -0.340288 1.520790 -0.229528 1.838500 0.000004 19 H 2.925128 -11.605239 21.563936 0.118491 1.253778 0.92631274E+01 0.92575954E+02 1.799975 1.689053 -0.996993 2.405276 0.998145 3.316596 8.810128 0.530647 1.154942 -0.741152 0.005273 -0.017323 0.034252 0.038744 -0.000062 -0.002890 -0.014312 0.016603 0.023827 -0.019767 0.003852 0.015915 1.870470 1.856092 -0.159151 0.323078 1.575774 -0.395612 2.179543 0.000004 20 H 0.690864 -11.254777 20.966465 0.111751 1.167098 0.82726280E+01 0.80254228E+02 1.697789 1.578417 -0.929711 2.431845 0.998438 3.270050 8.517326 0.559050 1.129357 -0.746409 -0.025362 -0.011581 0.025973 0.038104 0.001174 -0.004414 -0.012729 0.015215 0.025056 -0.017981 0.001877 0.016103 1.787439 2.363214 0.086841 -0.206116 1.354926 -0.164491 1.644178 0.000017 21 H -4.374676 14.849518 19.042607 0.113980 1.320326 0.10009969E+02 0.10186200E+03 1.859367 1.755738 -0.985588 2.405812 0.998253 3.346864 8.932091 0.521205 1.154830 -0.742160 -0.013170 -0.022958 -0.026315 0.037323 -0.006153 0.007005 0.016349 0.000568 -0.011993 -0.021406 0.005947 0.015459 1.893775 1.936810 0.098523 0.394610 1.758478 0.351835 1.986036 0.000064 22 H -2.226269 14.307266 19.790641 0.112207 1.180083 0.83932662E+01 0.82634808E+02 1.779244 1.641401 -1.025124 2.384014 0.997776 3.462611 9.422196 0.516826 1.203732 -0.726468 0.019208 -0.030574 -0.017733 0.040227 -0.002793 0.002107 0.014256 -0.006759 -0.004852 -0.014254 -0.001618 0.015872 1.892065 1.997669 -0.595892 -0.116972 2.106686 0.290788 1.571840 0.000081 23 H 7.411223 -10.178525 22.386057 0.111006 1.119605 0.78309507E+01 0.76067926E+02 1.740939 1.601426 -1.022399 2.385106 0.997676 3.484487 9.538194 0.513438 1.228091 -0.720041 0.015645 0.022580 0.027954 0.039192 -0.003430 0.002918 0.015426 -0.006807 0.000378 -0.015441 -0.001819 0.017260 1.859165 1.943887 0.255510 0.541442 1.699281 0.397343 1.934328 0.000019 24 H 5.262817 -9.636273 21.638022 0.114114 1.329982 0.10128590E+02 0.10345373E+03 1.874648 1.770766 -1.001300 2.398227 0.998099 3.365492 9.021495 0.516541 1.160926 -0.740606 -0.014097 0.029743 0.016834 0.036970 -0.006568 0.007283 0.016002 -0.003079 -0.010953 -0.021025 0.004763 0.016262 1.913253 2.029483 -0.388847 -0.023814 2.076469 0.281468 1.633808 0.000083 25 H 4.375046 14.354178 19.680706 0.123167 1.134973 0.83045561E+01 0.82126859E+02 1.777295 1.666623 -1.231422 2.295430 0.995710 3.561013 9.939970 0.493796 1.254266 -0.713939 -0.012741 -0.034676 -0.008146 0.037830 0.002525 -0.002309 0.008325 -0.014623 -0.010430 -0.009980 -0.003307 0.013287 1.868689 1.871970 0.487895 -0.131330 2.177436 0.118712 1.556660 0.000035 26 H 6.185859 14.116838 18.055584 0.111741 1.242343 0.91566190E+01 0.91144177E+02 1.779384 1.672288 -0.956774 2.418785 0.998271 3.310962 8.745127 0.537272 1.145298 -0.743547 -0.011532 -0.033016 -0.008588 0.036011 0.006423 -0.012860 0.011023 -0.006628 -0.017890 -0.021966 0.009002 0.012964 1.833332 1.752756 0.385659 -0.065875 2.197196 0.203111 1.550044 0.000037 27 H 13.924728 -9.796326 21.943928 0.113278 1.202959 0.86472628E+01 0.86003260E+02 1.819337 1.679173 -1.109929 2.344893 0.996947 3.537913 9.761368 0.503647 1.222766 -0.721682 -0.015513 0.022273 0.028862 0.039620 0.003881 -0.005866 0.012771 -0.014173 -0.006418 -0.015812 -0.000967 0.016779 1.930814 1.916678 -0.191593 -0.576071 1.773759 0.373064 2.102004 0.000018 28 H 1.951402 8.616881 7.425374 0.106590 1.234597 0.85165678E+01 0.84734001E+02 1.876788 1.681148 -1.277350 2.269764 0.994527 3.650463 10.211826 0.494692 1.244453 -0.715528 0.024788 -0.001798 0.043958 0.050498 -0.001353 0.013791 0.010548 -0.011949 0.030313 -0.019705 -0.001297 0.021002 2.081657 1.951462 -0.219115 0.607867 1.719593 -0.328457 2.573916 0.000031 29 H 0.983552 10.667248 6.842242 0.126353 1.115707 0.79761268E+01 0.76686761E+02 1.647758 1.551988 -0.937978 2.435351 0.998527 3.200765 8.303721 0.562551 1.132443 -0.745785 0.003465 0.027039 0.022677 0.035460 -0.002812 0.011261 0.006877 -0.013288 0.022300 -0.017383 0.002291 0.015092 1.707525 1.397021 -0.155635 0.146730 2.077420 0.202335 1.648133 0.000196 30 H -0.349229 9.051477 3.374518 0.125457 1.116510 0.78701447E+01 0.75400813E+02 1.647693 1.540394 -0.924942 2.441616 0.998621 3.188747 8.252801 0.565459 1.130608 -0.746230 -0.017414 0.001710 -0.031806 0.036301 -0.002439 0.011606 0.006180 -0.012278 0.024453 -0.017120 0.001739 0.015381 1.726788 1.542243 -0.239338 0.379419 1.736978 -0.157162 1.901144 0.000159 31 H 0.616670 7.002489 3.955260 0.115262 1.226277 0.85662845E+01 0.85018906E+02 1.856039 1.680751 -1.079572 2.375891 0.996706 3.448731 9.513055 0.499042 1.236647 -0.719469 -0.005659 -0.039391 -0.033496 0.052016 -0.000831 0.013110 0.009865 -0.016851 0.027905 -0.020213 0.000140 0.020073 2.009508 1.571122 -0.063440 -0.005275 2.529717 0.542544 1.927685 0.000076 32 H 0.101559 12.387847 6.419232 0.111065 1.195968 0.84860406E+01 0.82715298E+02 1.717633 1.593545 -0.856797 2.464761 0.998891 3.256116 8.455916 0.559977 1.122161 -0.748825 0.017331 0.001488 0.034396 0.038544 -0.004475 0.012078 0.007184 -0.014153 0.025875 -0.019410 0.003317 0.016093 1.812552 1.654449 -0.265580 0.484523 1.730517 -0.205746 2.052690 0.000015 33 H -0.973615 14.377503 5.821761 0.118817 1.296140 0.96450347E+01 0.97215769E+02 1.839911 1.725160 -0.902015 2.451095 0.998757 3.275651 8.692925 0.525155 1.157140 -0.741984 0.003157 0.029472 0.025303 0.038971 -0.005004 0.012196 0.007738 -0.019202 0.019317 -0.021050 0.005565 0.015485 1.887792 1.519774 -0.128626 0.103540 2.298607 0.399692 1.844996 0.000005 34 H -2.160047 12.687223 2.334918 0.116629 1.241109 0.91425848E+01 0.91014848E+02 1.782829 1.674162 -0.970064 2.416812 0.998385 3.302480 8.737404 0.535187 1.149627 -0.742477 -0.018270 -0.000682 -0.034561 0.039099 -0.005359 0.012677 0.007413 -0.012873 0.024089 -0.019929 0.003941 0.015988 1.851830 1.690889 -0.208212 0.473077 1.708327 -0.169642 2.156274 0.000004 35 H -1.084873 10.697567 2.932389 0.111721 1.165043 0.82538210E+01 0.80021907E+02 1.695528 1.576394 -0.925708 2.433715 0.998471 3.266830 8.504788 0.559560 1.129031 -0.746503 -0.002435 -0.027825 -0.026017 0.038171 -0.003867 0.010527 0.008517 -0.013449 0.025029 -0.018051 0.001857 0.016193 1.784884 1.410478 -0.248376 0.086118 2.301877 0.249281 1.642298 0.000014 36 H -4.054754 14.623097 4.856247 0.113946 1.312616 0.99378433E+01 0.10093646E+03 1.850459 1.747969 -0.984898 2.406106 0.998261 3.344217 8.913993 0.523050 1.152940 -0.742530 -0.017321 -0.020050 0.026348 0.037366 -0.004927 -0.013087 -0.012103 0.007239 -0.011960 -0.021425 0.005942 0.015483 1.884459 1.708447 0.020439 -0.198502 1.968933 -0.485456 1.975997 0.000065 37 H -5.282133 16.467874 4.108213 0.112328 1.183609 0.84228092E+01 0.82998092E+02 1.783218 1.644680 -1.024637 2.384344 0.997783 3.462284 9.425251 0.516128 1.204307 -0.726385 -0.035253 0.007914 0.017721 0.040242 -0.000048 -0.012734 -0.006740 0.008779 -0.004913 -0.014258 -0.001611 0.015869 1.896561 2.475830 -0.430783 -0.314432 1.638685 0.013437 1.575168 0.000081 38 H -2.310286 17.392311 1.512797 0.111208 1.119598 0.78301676E+01 0.76056687E+02 1.740897 1.601323 -1.021495 2.385669 0.997688 3.482728 9.532443 0.513478 1.228056 -0.720062 0.016044 0.022253 -0.027975 0.039182 -0.000514 -0.013555 -0.007867 0.009600 0.000377 -0.015404 -0.001836 0.017241 1.859112 1.565872 0.122037 -0.194330 2.077041 -0.642898 1.934422 0.000019 39 H -1.082908 15.547535 2.260832 0.114127 1.319746 0.10030678E+02 0.10218113E+03 1.861852 1.759521 -1.001124 2.398309 0.998101 3.361185 8.991052 0.519488 1.157417 -0.741341 0.032770 -0.003325 -0.016900 0.037021 -0.004218 -0.012678 -0.012177 0.010903 -0.011052 -0.021084 0.004772 0.016313 1.899832 2.297810 -0.284401 -0.270344 1.778081 -0.070442 1.623604 0.000083 40 H -7.438317 22.707302 4.218148 0.123305 1.135701 0.83107541E+01 0.82203549E+02 1.778257 1.667429 -1.231041 2.295725 0.995723 3.559808 9.937563 0.493595 1.254543 -0.713899 -0.028459 -0.023597 0.008135 0.037854 0.006570 -0.008619 -0.000580 0.008224 -0.010449 -0.009997 -0.003299 0.013296 1.869739 1.837928 0.476007 -0.155864 2.213901 0.084241 1.557388 0.000041 41 H 1.490835 -3.260397 5.843270 0.111984 1.239504 0.91305191E+01 0.90820030E+02 1.776761 1.669971 -0.954816 2.419977 0.998289 3.307289 8.732484 0.537609 1.145391 -0.743528 -0.027314 -0.021946 0.008600 0.036078 0.007103 -0.014630 0.008434 -0.002926 -0.017878 -0.021926 0.009005 0.012921 1.830529 1.902518 0.438703 -0.212972 2.041195 -0.005672 1.547875 0.000047 42 H -4.121084 23.660717 1.954926 0.113497 1.202096 0.86396131E+01 0.85910285E+02 1.818778 1.678684 -1.109459 2.345349 0.996954 3.535792 9.755342 0.503594 1.223137 -0.721609 0.026160 -0.007189 -0.028891 0.039632 0.007452 -0.013959 0.001260 0.006156 -0.006348 -0.015757 -0.000986 0.016743 1.930200 1.909467 -0.193874 -0.543558 1.779774 0.418589 2.101359 0.000039 43 H 8.738130 25.218518 3.381688 0.106617 1.234417 0.85149045E+01 0.84713452E+02 1.876629 1.681001 -1.277232 2.269844 0.994528 3.650141 10.210738 0.494705 1.244478 -0.715523 -0.043305 0.014897 -0.021277 0.050497 -0.001275 0.000720 -0.007940 0.036038 -0.017256 -0.019686 -0.001294 0.020980 2.081487 2.323943 -0.436081 0.581016 1.839973 -0.366361 2.080546 0.000030 44 H 8.570325 23.971203 5.355733 0.126403 1.116082 0.79792112E+01 0.76721765E+02 1.648026 1.552226 -0.937878 2.435447 0.998528 3.200246 8.301934 0.562556 1.132352 -0.745820 -0.032416 -0.006550 0.012791 0.035459 -0.001425 0.000113 -0.008880 0.026675 -0.009814 -0.017357 0.002285 0.015071 1.707782 1.902791 0.109609 -0.212744 1.449834 -0.305968 1.770722 0.000195 45 H 12.607606 23.674549 5.511076 0.125358 1.116942 0.78737794E+01 0.75441739E+02 1.647776 1.540464 -0.925871 2.441065 0.998611 3.189881 8.255139 0.565622 1.130190 -0.746325 0.030940 -0.011260 0.015256 0.036288 -0.001942 0.001019 -0.008797 0.026268 -0.011420 -0.017102 0.001753 0.015349 1.726900 1.835155 -0.184128 0.228017 1.512551 -0.371433 1.832995 0.000158 46 H 12.777363 24.920484 3.539420 0.115079 1.227328 0.85750599E+01 0.85124814E+02 1.856757 1.681347 -1.080141 2.375451 0.996696 3.450296 9.517338 0.499089 1.236258 -0.719551 0.047767 0.009645 -0.018091 0.051981 -0.000421 -0.000644 -0.009598 0.033432 -0.019917 -0.020205 0.000153 0.020052 2.010316 2.417698 0.251789 -0.532632 1.661976 -0.203059 1.951273 0.000074 47 H 8.398617 22.995705 7.069281 0.111047 1.193622 0.84650437E+01 0.82452541E+02 1.714468 1.590808 -0.856585 2.464844 0.998893 3.255117 8.447999 0.560911 1.121082 -0.749068 -0.034574 0.010699 -0.013282 0.038552 -0.002709 -0.000058 -0.009939 0.029114 -0.007378 -0.019379 0.003295 0.016085 1.809035 1.954971 -0.243915 0.347190 1.545937 -0.397280 1.926197 0.000013 48 H 8.306914 21.831179 9.095904 0.118863 1.287618 0.95683180E+01 0.96255820E+02 1.831272 1.717696 -0.901765 2.451267 0.998760 3.273372 8.680131 0.526534 1.156347 -0.742068 -0.035605 -0.006520 0.014467 0.038981 -0.000819 -0.001727 -0.011879 0.028854 -0.005073 -0.020991 0.005538 0.015453 1.878629 2.221542 0.161709 -0.353347 1.523009 -0.248354 1.891337 0.000008 49 H 12.346145 21.504168 9.088734 0.116645 1.240125 0.91340547E+01 0.90909568E+02 1.781874 1.673365 -0.970156 2.416772 0.998385 3.302017 8.735469 0.535317 1.149606 -0.742474 0.034613 -0.010856 0.014575 0.039094 -0.002582 0.000452 -0.009912 0.030186 -0.003294 -0.019919 0.003938 0.015980 1.850803 2.065228 -0.261349 0.350250 1.595200 -0.342697 1.891980 0.000005 50 H 12.437848 22.668694 7.062111 0.111582 1.166335 0.82647439E+01 0.80149622E+02 1.696331 1.577086 -0.926648 2.433148 0.998463 3.268181 8.507840 0.559656 1.128529 -0.746630 0.035147 0.004715 -0.014039 0.038140 -0.002219 -0.001386 -0.008362 0.029193 -0.008246 -0.018052 0.001879 0.016173 1.785768 1.924775 0.144987 -0.350750 1.489706 -0.368522 1.942825 0.000013 51 H 19.763028 -5.033376 11.753456 0.114076 1.317551 0.99846174E+01 0.10154891E+03 1.857459 1.754050 -0.984108 2.406604 0.998267 3.344649 8.926420 0.521169 1.155537 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0.10337203E+03 1.872939 1.769226 -1.002061 2.397738 0.998091 3.365761 9.017033 0.517307 1.159515 -0.740931 0.004421 -0.022982 -0.028631 0.036980 -0.005878 -0.000548 0.004916 -0.032550 0.022711 -0.021092 0.004784 0.016309 1.911480 1.449183 -0.043541 -0.060836 1.876006 0.228780 2.409252 0.000071 55 H 17.600999 -9.196142 19.183610 0.123654 1.134270 0.82980590E+01 0.82052271E+02 1.777315 1.666581 -1.231378 2.295853 0.995719 3.558000 9.933196 0.493497 1.255185 -0.713759 0.014047 0.033867 0.009592 0.037899 0.002913 -0.001947 0.008829 -0.013654 -0.009094 -0.009967 -0.003336 0.013303 1.868762 1.863089 0.454641 -0.154179 2.229484 0.086295 1.513713 0.000102 56 H 15.782380 -8.953283 20.799173 0.112114 1.238336 0.91202093E+01 0.90697289E+02 1.776132 1.669412 -0.954138 2.420436 0.998294 3.306071 8.730003 0.537481 1.145918 -0.743398 0.012499 0.032487 0.009598 0.036108 0.007115 -0.013134 0.010511 -0.008340 -0.012627 -0.021923 0.009012 0.012911 1.829878 1.713945 0.363101 -0.092558 2.241079 0.164384 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11.329526 8.426583 19.456057 0.113225 1.203352 0.86506791E+01 0.86043495E+02 1.819459 1.679284 -1.110336 2.344638 0.996941 3.538764 9.763241 0.503743 1.222446 -0.721748 -0.028895 -0.026668 -0.004846 0.039618 0.007946 0.012331 -0.002304 0.009620 -0.016367 -0.015806 -0.000962 0.016768 1.930987 1.921964 0.596576 0.082542 2.338136 -0.100391 1.532861 0.000034 193 C -2.044124 -9.496817 17.296318 0.096625 32.551574 0.36105409E+03 0.81063849E+04 8.980865 6.384795 0.094368 2.037106 0.999657 26.447035 74.395722 0.644315 0.423402 -1.059371 -0.032829 -0.020254 0.040441 0.055888 0.000911 -0.011899 0.011502 -0.063748 0.030301 -0.039960 0.006957 0.033003 12.201075 18.331597 -1.627856 4.158606 6.662336 -3.115005 11.609293 -0.001437 194 C -0.704736 -9.632999 17.642134 -0.201803 39.307145 0.44563550E+03 0.10514110E+05 10.033993 6.995802 0.219014 2.033706 0.999766 29.845219 85.216206 0.630357 0.411838 -1.069963 -0.001905 -0.003507 0.002841 0.004899 0.011291 -0.022370 -0.005041 0.004384 0.005130 -0.022083 -0.006121 0.028204 14.226325 23.034543 -2.905050 6.659381 7.122880 -3.481855 12.521552 0.002161 195 C -0.355054 -10.234578 18.845202 0.116124 41.758730 0.40217467E+03 0.92335514E+04 10.668564 6.740054 -0.157078 1.959580 0.999165 26.284155 73.645132 0.629809 0.423588 -1.064173 -0.014614 -0.000410 -0.000994 0.014654 -0.002603 0.004509 0.002625 -0.001632 -0.000070 -0.006742 0.002613 0.004129 17.510141 32.836323 -3.017923 6.648485 7.409344 -3.226604 12.284757 -0.002839 196 C -1.344955 -10.700250 19.702932 -0.198727 38.634781 0.44563217E+03 0.10512328E+05 9.901555 6.997954 0.184511 2.022347 0.999759 29.829953 85.121182 0.630067 0.412095 -1.069968 0.001622 0.003211 -0.006670 0.007578 -0.004467 0.008676 -0.016257 -0.016536 0.064495 -0.020900 -0.010691 0.031591 13.584695 24.787447 -0.614140 2.135393 6.326368 -2.078297 9.640271 0.001919 197 C -2.684343 -10.564068 19.357116 0.096215 31.520327 0.35175388E+03 0.78376474E+04 8.736865 6.276464 0.184949 2.069767 0.999712 26.152197 73.025446 0.654541 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0.001408 316 C 9.873237 12.950323 14.038665 -0.197941 38.550980 0.44469949E+03 0.10484262E+05 9.887100 6.990666 0.187151 2.023723 0.999758 29.792143 84.973580 0.630425 0.412099 -1.070023 0.002089 0.004447 -0.005246 0.007187 0.014669 -0.010448 -0.016114 -0.014655 -0.034926 -0.020325 -0.010563 0.030887 13.558979 8.746039 5.437304 4.090908 13.930649 6.147339 18.000249 -0.001498 317 C 10.448105 13.858511 14.920055 0.096707 31.487334 0.35144274E+03 0.78284680E+04 8.730808 6.273881 0.184928 2.070116 0.999708 26.130168 72.937809 0.654688 0.420000 -1.062741 0.025136 0.038307 -0.027509 0.053441 -0.020832 -0.011815 -0.018527 0.026442 -0.014327 -0.037151 0.009997 0.027153 11.543728 7.772302 4.440798 2.356361 12.216412 3.468023 14.642468 0.000395 318 C 9.366656 12.218182 11.698489 0.052987 42.770395 0.41703611E+03 0.96563046E+04 10.791679 6.826782 -0.132496 1.964162 0.999328 26.833658 75.358742 0.631218 0.419073 -1.067658 -0.005458 -0.006932 -0.012511 0.015309 0.019516 0.009768 0.012804 -0.015929 0.005713 -0.022083 -0.007415 0.029498 18.086384 12.667528 10.131163 7.302896 21.117094 10.445394 20.474530 -0.000175 319 C 9.400015 12.415204 10.322871 -0.131872 38.866843 0.43692270E+03 0.10287867E+05 10.052352 6.992404 0.044637 1.979721 0.999638 29.684103 85.484939 0.619877 0.419643 -1.061839 -0.014771 -0.020677 -0.009762 0.027222 0.021970 -0.012987 -0.020499 -0.024564 -0.011974 -0.023265 -0.017150 0.040415 14.378374 10.377762 7.263730 4.946066 15.887411 6.709706 16.869948 0.000320 320 C 8.761339 11.516122 9.476374 -0.144266 38.277427 0.43348880E+03 0.10191734E+05 9.918044 6.936318 0.167238 2.019293 0.999733 29.746736 85.733991 0.625928 0.416209 -1.063518 0.011866 0.015159 0.022180 0.029369 0.007881 -0.005050 -0.012914 -0.003803 0.102617 -0.025540 -0.012653 0.038193 14.080627 11.061194 8.197575 4.149166 17.012819 5.537538 14.167870 -0.000164 321 C 8.089304 10.420433 10.005733 0.082722 43.736810 0.41985966E+03 0.97555718E+04 11.046856 6.910889 -0.257884 1.930181 0.999026 26.673727 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0.079976 43.405469 0.42098214E+03 0.97880581E+04 10.981023 6.913985 -0.250051 1.930517 0.999218 26.754420 75.730757 0.618655 0.425818 -1.061513 -0.004977 -0.001296 0.001681 0.005411 0.029631 0.001764 0.005530 -0.016117 0.041154 -0.037642 0.011398 0.026244 18.549167 17.353626 8.798377 9.506586 22.399679 11.244257 15.894198 -0.000939 325 C 6.055822 9.823798 8.658794 -0.163867 37.271067 0.44189962E+03 0.10440533E+05 9.710337 6.989759 0.176048 2.016650 0.999734 30.120867 87.053105 0.625281 0.414603 -1.064442 -0.011529 -0.026111 -0.011213 0.030666 -0.026222 0.005446 0.007244 -0.027739 -0.075609 -0.030583 -0.011856 0.042439 13.224345 14.705189 4.728488 6.642179 14.276704 5.630587 10.691142 0.000409 326 C 5.326020 8.889809 7.932508 -0.094430 36.996882 0.43413604E+03 0.10222936E+05 9.760312 7.007376 -0.022291 1.961451 0.999632 29.464543 85.318668 0.613253 0.424147 -1.057246 0.020554 -0.000009 0.011910 0.023756 -0.013483 0.005555 -0.014039 0.031655 -0.011524 -0.025387 -0.001015 0.026403 13.240519 13.593664 4.183927 5.668500 16.073814 5.694174 10.054079 -0.000402 327 C 5.843894 7.617913 7.717896 -0.022046 38.920153 0.42314413E+03 0.98034521E+04 9.977707 6.802858 -0.029073 1.997129 0.999289 26.985416 75.055185 0.644599 0.410134 -1.076709 0.028026 0.035640 0.013535 0.047316 -0.006789 0.005135 0.006712 0.000134 0.048944 -0.017057 -0.001418 0.018475 14.637716 15.361738 6.038943 5.970638 18.718702 6.563071 9.832709 0.008556 328 C 7.091765 7.280282 8.229092 -0.099369 37.575398 0.43983966E+03 0.10389371E+05 9.869572 7.053546 -0.003405 1.966108 0.999652 29.559635 85.680213 0.611307 0.424182 -1.057399 -0.004856 0.022212 0.009586 0.024675 -0.016836 -0.012013 -0.004969 -0.022837 -0.034288 -0.026081 -0.000022 0.026103 13.556405 13.588001 4.202508 5.285141 16.729396 6.567562 10.351819 -0.000232 329 C 7.821372 8.214409 8.955140 -0.165905 37.804381 0.44399149E+03 0.10507576E+05 9.832059 7.014388 0.143572 2.005993 0.999707 30.211238 87.529733 0.622790 0.415562 -1.063298 -0.022006 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10.811398 7.070387 -0.024638 1.987815 0.999293 27.601691 77.154700 0.635777 0.407902 -1.079702 0.013509 -0.015126 -0.048518 0.052586 -0.005555 0.004655 0.001752 0.008147 -0.014105 -0.008624 -0.001432 0.010056 16.436171 9.639236 -2.766521 -0.629994 7.810637 -1.452211 31.858640 0.006267 333 C 3.018140 5.596597 1.724780 -0.169565 44.651978 0.49649572E+03 0.12084778E+05 11.079015 7.495227 -0.021420 1.946311 0.999571 31.017806 91.178381 0.593059 0.424312 -1.057627 -0.002061 -0.013009 -0.006065 0.014500 -0.000749 -0.014449 0.009672 0.004903 -0.084200 -0.034147 0.012054 0.022092 16.194317 9.190026 -2.593790 1.375698 7.960609 -1.646734 31.432317 -0.000073 334 C 3.153747 5.552016 0.303515 0.089170 39.064331 0.40435668E+03 0.93144132E+04 10.176421 6.777780 -0.182076 1.956110 0.999234 26.487105 74.813037 0.624128 0.426031 -1.060567 -0.009639 -0.003587 0.004497 0.011225 -0.002773 0.010752 -0.008639 -0.000302 0.055395 -0.013068 -0.011510 0.024578 14.825989 9.284444 -2.859834 1.749621 7.300683 -1.363738 27.892839 -0.000103 335 C -7.571581 -7.606994 23.389569 -0.159378 39.727629 0.45836140E+03 0.10918817E+05 10.108291 7.119219 0.098173 1.985930 0.999765 30.387780 87.919448 0.620084 0.414656 -1.065395 0.009764 -0.018190 -0.003926 0.021015 -0.029668 -0.018308 0.011558 0.019428 -0.000230 -0.031261 -0.011023 0.042284 13.375536 9.160516 -2.814793 2.140927 7.358088 -1.025967 23.608004 0.000387 336 C 5.008872 4.138019 1.900437 -0.123906 39.588446 0.47845564E+03 0.11537355E+05 10.183925 7.350634 -0.026716 1.946942 0.999612 30.553875 89.368972 0.599794 0.423486 -1.058240 -0.029145 0.010634 0.001416 0.031057 -0.022610 0.011817 -0.010529 0.013727 -0.014150 -0.021446 -0.011199 0.032645 13.382330 9.344769 -2.689461 -0.362003 7.203815 -0.412758 23.598407 0.000311 337 C 19.280623 4.648528 0.423488 0.096916 32.517113 0.36074468E+03 0.80969198E+04 8.973256 6.381398 0.096038 2.037894 0.999656 26.426141 74.301934 0.644649 0.423314 -1.059528 0.053397 -0.015597 0.002217 0.055672 0.004552 0.000379 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29.783283 84.928130 0.630657 0.412004 -1.070140 -0.007147 -0.000856 -0.001057 0.007276 0.022551 0.001766 0.001303 0.024998 -0.030483 -0.020708 -0.010272 0.030980 13.552865 10.811767 -2.773396 0.193896 24.500747 0.636573 5.346082 0.001709 341 C 21.679773 4.817692 0.529599 0.096341 31.492646 0.35152708E+03 0.78306135E+04 8.730580 6.273911 0.186448 2.070446 0.999710 26.135487 72.947725 0.654817 0.419903 -1.062830 -0.049001 -0.021431 -0.001796 0.053512 -0.000659 -0.002323 -0.005152 0.047663 0.079445 -0.037502 0.010297 0.027205 11.542665 10.782673 -1.263003 0.291047 18.778627 0.547600 5.066695 -0.002018 342 C 20.183124 8.280974 0.593648 0.053132 42.756680 0.41688768E+03 0.96519825E+04 10.789892 6.825917 -0.131967 1.964396 0.999328 26.828866 75.341166 0.631211 0.419116 -1.067633 -0.004954 0.014666 -0.000551 0.015490 0.003371 0.001066 0.000534 -0.036761 -0.066028 -0.022088 -0.007611 0.029699 18.081298 10.915353 -0.765211 0.294475 37.397444 0.534687 5.931097 0.000175 343 C 18.955941 8.928097 0.507134 -0.131710 38.843036 0.43670288E+03 0.10280887E+05 10.046697 6.989601 0.045026 1.979914 0.999638 29.675465 85.438717 0.620171 0.419517 -1.061971 0.006880 0.026543 -0.000169 0.027421 0.022865 0.003540 0.002910 0.035795 -0.067919 -0.023161 -0.017510 0.040670 14.367191 10.350575 -0.873935 0.235908 27.387930 0.049214 5.363069 -0.000553 344 C 18.901504 10.317273 0.504744 -0.143988 38.277070 0.43355018E+03 0.10193422E+05 9.919191 6.937878 0.167561 2.019534 0.999732 29.738876 85.709208 0.625720 0.416337 -1.063448 0.007300 -0.028341 0.000846 0.029278 -0.015769 0.002289 -0.002426 0.040155 -0.075032 -0.025342 -0.012831 0.038173 14.081278 10.510182 1.749814 0.197821 26.416614 -0.049751 5.317039 0.000096 345 C 20.074251 11.058912 0.588629 0.083491 43.727982 0.41978667E+03 0.97539733E+04 11.047453 6.912370 -0.261155 1.929202 0.999026 26.672531 75.490996 0.617585 0.426832 -1.060812 0.000550 -0.000694 0.000893 0.001258 -0.001634 0.002334 0.007152 -0.051669 0.055580 -0.035273 0.010498 0.024775 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13.374935 19.365002 -0.122491 39.501600 0.47731827E+03 0.11502527E+05 10.169824 7.342482 -0.024740 1.948256 0.999613 30.504552 89.181935 0.600084 0.423554 -1.058249 -0.028908 -0.003699 -0.009596 0.030683 0.020823 0.012990 0.005869 0.004840 -0.039231 -0.020134 -0.011540 0.031674 13.360418 9.332533 1.032074 2.505715 19.822033 -6.877101 10.926688 -0.000836 433 C -0.232421 11.840608 19.661348 0.096876 32.523042 0.36081203E+03 0.80989129E+04 8.974772 6.382258 0.096066 2.037897 0.999656 26.427636 74.311451 0.644557 0.423349 -1.059493 0.053367 0.009865 0.012293 0.055646 -0.001979 -0.004023 -0.028537 -0.012874 -0.078763 -0.040367 0.007117 0.033250 12.188914 10.871957 -0.604603 -1.702325 8.307243 6.211727 17.387542 -0.001492 434 C -0.332339 11.195543 18.434142 -0.200840 39.215515 0.44461350E+03 0.10483300E+05 10.018349 6.987909 0.221510 2.035141 0.999766 29.801569 85.046429 0.630736 0.411854 -1.070022 0.004260 -0.001382 0.001231 0.004645 0.009091 0.015735 -0.002602 0.026148 -0.039113 -0.021792 -0.005815 0.027607 14.197325 10.615625 -1.163280 -2.596589 9.883190 8.644617 22.093159 0.001894 435 C 0.816982 10.876666 17.720761 0.117332 41.697532 0.40168904E+03 0.92193638E+04 10.658656 6.736622 -0.156017 1.960187 0.999165 26.261913 73.564108 0.629897 0.423668 -1.064151 0.004206 0.006151 0.012473 0.014530 -0.001052 -0.003574 -0.001081 -0.007929 0.006588 -0.006727 0.002698 0.004029 17.483706 11.390522 0.357826 0.155468 12.456093 12.315153 28.604502 -0.002589 436 C 2.066807 11.202854 18.234587 -0.197793 38.544086 0.44459896E+03 0.10481218E+05 9.885755 6.989735 0.186673 2.023611 0.999758 29.788665 84.958790 0.630490 0.412083 -1.070042 -0.007160 -0.000190 0.001174 0.007258 -0.009616 -0.020337 0.000803 0.028329 -0.020895 -0.020409 -0.010563 0.030973 13.556690 10.815397 1.555427 2.305758 9.586371 7.978724 20.268303 0.001710 437 C 2.166726 11.847919 19.461793 0.096311 31.496532 0.35156616E+03 0.78318170E+04 8.731812 6.274551 0.186334 2.070411 0.999711 26.137052 72.957150 0.654728 0.419942 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0.43340691E+03 0.10189231E+05 9.916573 6.935622 0.167432 2.019406 0.999733 29.742873 85.717779 0.625971 0.416204 -1.063531 0.006985 0.015070 0.024215 0.029364 0.009875 0.012631 0.009006 0.050846 -0.042139 -0.025488 -0.012657 0.038145 14.077716 10.508342 -0.700425 -1.608912 10.632854 9.159127 21.091953 0.000099 441 C 0.561132 8.778379 14.027193 0.082806 43.732177 0.41982107E+03 0.97544141E+04 11.046070 6.910582 -0.257838 1.930216 0.999026 26.671973 75.473913 0.617978 0.426576 -1.061032 0.000434 0.001436 0.000562 0.001602 0.003168 0.000384 -0.003785 -0.045682 0.069618 -0.034670 0.010363 0.024307 19.049167 10.896749 -0.493941 -1.447972 15.384064 14.923921 30.866689 -0.000620 442 C 1.787931 9.176730 14.544604 -0.145725 38.195994 0.43907682E+03 0.10358543E+05 9.933388 6.998091 0.116788 2.002557 0.999671 29.845769 86.230015 0.620723 0.418263 -1.061971 -0.003669 0.011848 0.024776 0.027708 -0.005220 -0.016666 0.004612 0.043633 -0.031782 -0.019586 -0.014676 0.034262 14.340961 10.007348 0.949695 0.883635 11.075290 9.692171 21.940245 0.000101 443 C 1.842579 9.873261 15.746238 -0.135448 39.695782 0.43934319E+03 0.10360399E+05 10.216911 7.014427 0.047001 1.980240 0.999652 29.721536 85.690524 0.618474 0.419964 -1.061509 -0.005770 -0.013668 -0.019494 0.024498 0.014125 0.016411 0.002408 0.038971 -0.042954 -0.021207 -0.015296 0.036503 15.185756 10.100101 -0.139333 -0.971062 11.456461 10.440711 24.000706 -0.000543 444 C 0.580829 7.951871 12.800226 0.079922 43.405141 0.42098885E+03 0.97882049E+04 10.980777 6.913927 -0.249908 1.930556 0.999218 26.754541 75.729846 0.618676 0.425804 -1.061527 0.003662 -0.003992 -0.000281 0.005425 -0.003826 -0.001151 0.027763 0.032762 0.027404 -0.037630 0.011356 0.026274 18.548096 6.436319 -0.026079 -1.479650 18.699120 12.599324 30.508848 -0.000934 445 C 0.420425 6.571802 12.837030 -0.163834 37.268178 0.44186724E+03 0.10439521E+05 9.709766 6.989465 0.176237 2.016727 0.999734 30.119173 87.045655 0.625302 0.414598 -1.064451 0.007028 -0.009778 -0.028219 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-0.003506 1.966083 0.999652 29.560119 85.684050 0.611273 0.424199 -1.057382 -0.000932 -0.005511 0.024045 0.024686 0.000245 -0.007176 -0.024357 0.006923 0.017025 -0.026083 -0.000025 0.026108 13.556989 5.517021 -0.377948 -1.602027 14.330601 6.096806 20.823345 -0.000228 449 C 0.832543 8.590152 11.591422 -0.165891 37.803044 0.44397643E+03 0.10507105E+05 9.831806 7.014254 0.143710 2.006045 0.999707 30.210428 87.526194 0.622800 0.415561 -1.063302 0.003389 -0.022166 -0.020618 0.030462 0.007691 -0.002396 -0.012007 -0.061614 -0.033752 -0.026193 -0.014079 0.040272 13.707813 5.523801 -0.212958 -1.688367 12.406013 5.929638 23.193623 0.000459 450 C 1.168339 5.672005 9.280642 0.619769 24.376010 0.22623060E+03 0.45741012E+04 7.802978 5.342777 0.038924 2.083386 0.999426 21.568700 59.897550 0.640232 0.473167 -1.017954 0.022979 -0.034552 -0.049864 0.064872 0.004434 0.052919 -0.006166 0.149464 -0.130627 -0.065499 -0.048782 0.114281 10.783339 5.000031 -0.629127 -2.435795 12.374584 3.349826 14.975403 0.002136 451 C -0.257323 3.875208 6.165665 0.626133 24.456920 0.22446565E+03 0.45317096E+04 7.849353 5.336162 -0.028186 2.064061 0.999523 21.510145 59.784288 0.637756 0.475707 -1.016105 0.063618 0.003546 0.023838 0.068030 -0.041016 -0.061222 0.054833 -0.008218 0.127530 -0.065035 -0.048951 0.113986 10.948652 14.575163 3.141461 5.216974 9.570473 -0.967677 8.700319 0.001584 452 C -1.549688 3.629185 5.497692 -0.024735 43.952079 0.45851668E+03 0.10822165E+05 10.792513 7.061541 -0.022092 1.989062 0.999293 27.564321 77.004322 0.636315 0.407826 -1.079840 -0.036721 0.001210 -0.037214 0.052296 0.001211 -0.000260 -0.002228 -0.018261 -0.001615 -0.008943 -0.001015 0.009958 16.398252 24.574267 6.122823 10.007972 12.083011 0.668030 12.537477 0.006409 453 C -2.235970 2.410691 5.709197 -0.169445 44.597894 0.49597735E+03 0.12068235E+05 11.068902 7.490717 -0.019745 1.947099 0.999572 30.996141 91.080816 0.593346 0.424244 -1.057737 0.002003 -0.001636 -0.014233 0.014466 -0.022864 -0.009096 -0.011203 -0.017781 0.030299 -0.033956 0.012311 0.021645 16.173666 23.414824 7.516050 9.311212 12.717034 1.639211 12.389139 -0.000162 454 C -3.420623 2.135691 4.959968 0.089418 39.022062 0.40403587E+03 0.93044891E+04 10.167276 6.774148 -0.179939 1.956922 0.999236 26.472395 74.743257 0.624472 0.425913 -1.060719 0.008733 -0.007243 -0.000795 0.011374 0.017157 0.005967 0.005277 0.008386 -0.028790 -0.012998 -0.011327 0.024325 14.806786 20.418206 6.878593 8.285863 12.745965 1.230853 11.256188 0.000038 455 C 25.207384 0.881184 5.106707 -0.158143 39.631020 0.45724145E+03 0.10884306E+05 10.090479 7.109671 0.093684 1.985050 0.999744 30.340191 87.719301 0.620678 0.414557 -1.065573 0.002224 0.010963 -0.017664 0.020908 -0.008005 0.020756 -0.029202 -0.015471 0.008886 -0.030678 -0.011273 0.041951 13.347792 17.092804 6.064440 6.589880 12.438447 0.882656 10.512124 0.000183 456 C -2.068547 4.581371 4.533852 -0.122733 39.496608 0.47730559E+03 0.11501727E+05 10.167324 7.341325 -0.024123 1.948319 0.999613 30.507378 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0.13921198E+05 9.757712 7.405538 0.269366 2.129222 0.998129 27.791966 73.287499 0.697722 0.360119 -1.139419 -0.049594 -0.012677 -0.005793 0.051515 -0.019530 0.010815 0.012416 0.039591 0.068778 -0.042986 0.014229 0.028757 12.878554 12.117576 -2.384843 6.346971 11.339155 -5.529425 15.178932 0.025892 541 O 20.833073 0.000000 0.000000 -0.708218 54.229156 0.10502157E+04 0.29652070E+05 11.412820 9.962704 0.273338 2.045407 0.998989 33.344801 92.976573 0.612100 0.354411 -1.150177 0.029836 0.000021 -0.000043 0.029836 0.000024 0.000091 0.000125 -0.077129 0.077389 -0.051463 0.025591 0.025872 14.316243 9.822179 0.000164 0.000183 16.562920 -0.000984 16.563630 -0.082579 542 O -6.944282 19.641636 0.000000 -0.708219 54.229307 0.10502169E+04 0.29652116E+05 11.412848 9.962711 0.273338 2.045407 0.998989 33.344817 92.976648 0.612100 0.354411 -1.150177 -0.009927 0.028141 -0.000040 0.029840 0.024263 0.000099 0.000138 0.059925 0.077426 -0.051459 0.025569 0.025890 14.316341 15.813286 2.118273 -0.000967 10.571183 -0.000273 16.564554 -0.082576 543 O -6.944282 -9.820657 17.010248 -0.687747 53.192263 0.10257363E+04 0.28790447E+05 11.281703 9.858588 0.299135 2.059051 0.999093 32.952904 91.610823 0.614142 0.355324 -1.149445 -0.010995 -0.017100 0.022505 0.030328 -0.020500 0.001925 0.006096 0.020595 0.094741 -0.039274 0.007055 0.032219 14.138101 15.611593 -1.039776 1.807611 14.878636 2.556331 11.924073 0.059637 544 O 2.812303 3.977182 6.888606 -0.708212 54.226168 0.10500487E+04 0.29645767E+05 11.411578 9.961281 0.273743 2.045543 0.998991 33.343653 92.966672 0.612210 0.354366 -1.150229 -0.009953 -0.014066 -0.024463 0.029922 -0.012084 -0.020875 -0.029506 0.008585 -0.076729 -0.051140 0.025523 0.025617 14.315496 15.812229 -1.058073 -1.836248 15.063716 -2.596162 12.070544 -0.082489 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 13.934706 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= 3319513 The rms potential error without charges in kcal/mol is= 6.65927 The rms potential error with partial charges in kcal/mol is= 1.10372 The RRMSE value at monopole order= 0.16574 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.10155 The RRMSE value at monopole order with cloud penetration is= 0.16542 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32791 The RRMSE value at dipole order= 0.04924 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31861 The RRMSE value at dipole order with cloud penetration= 0.04784 ****************************************************** 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.