164 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 17.946500 0.000000 0.000000 }, { 8.973250 15.542125 0.000000 }, { 8.973250 5.180708 14.653256 }] Ni 15.897369 1.183067 0.836554 0.682428 Ni 8.973250 13.175992 0.836554 0.683505 Ni 8.973250 5.180708 12.143593 0.683503 Ni 2.049131 1.183067 0.836554 0.683344 Ni 26.919750 7.546841 13.816702 0.678381 Ni 19.995631 19.539766 13.816702 0.660234 Ni 26.919750 15.542125 2.509663 0.678375 Ni 33.843869 19.539766 13.816702 0.678162 H 17.946500 2.577092 1.822279 0.424515 H 17.946500 18.145741 12.830977 0.423886 H 24.687923 6.469254 12.830977 0.424489 H 11.205077 14.253579 1.822279 0.423871 H 24.687923 14.253579 1.822279 0.424489 H 11.205077 6.469254 12.830977 0.423873 H 23.281097 14.792476 13.483194 0.110996 H 22.177028 16.667478 13.496381 0.110984 H 24.451209 12.765783 13.483194 0.110940 H 25.522974 10.872131 13.496381 0.111047 H 29.388291 16.967338 7.541298 0.110950 H 28.316526 16.348554 5.751550 0.111410 H 30.558403 17.642902 9.452083 0.110950 H 31.662472 18.280336 11.215456 0.111410 H 25.749638 19.068115 13.483194 0.111006 H 23.573805 19.086765 13.496381 0.110968 H 28.089862 19.068115 13.483194 0.110955 H 30.265695 19.086765 13.496381 0.111055 H 26.919750 11.340570 9.452083 0.110959 H 26.919750 10.065702 11.215456 0.111424 H 26.919750 12.691699 7.541298 0.110958 H 26.919750 13.929267 5.751550 0.111424 H 23.281097 17.642902 9.452083 0.110995 H 22.177028 18.280336 11.215456 0.110983 H 24.451209 16.967338 7.541298 0.110940 H 25.522974 16.348554 5.751550 0.111046 H 30.558403 14.792476 13.483194 0.110951 H 31.662472 16.667478 13.496381 0.111410 H 29.388291 12.765783 13.483194 0.110948 H 28.316526 10.872131 13.496381 0.111410 H 11.441791 7.957050 1.170062 0.110992 H 10.370026 9.850702 1.156875 0.110851 H 12.611903 5.930357 1.170062 0.110975 H 13.715972 4.055355 1.156875 0.111144 H 6.504709 3.755495 7.111958 0.110958 H 7.576474 4.374279 8.901706 0.111415 H 5.334597 3.079931 5.201173 0.110960 H 4.230528 2.442497 3.437800 0.111417 H 6.504709 7.957050 1.170062 0.110958 H 7.576474 9.850702 1.156875 0.111415 H 5.334597 5.930357 1.170062 0.110959 H 4.230528 4.055355 1.156875 0.111418 H 12.611903 3.079931 5.201173 0.110976 H 13.715972 2.442497 3.437800 0.111144 H 11.441791 3.755495 7.111958 0.110991 H 10.370026 4.374279 8.901706 0.110850 H 8.973250 9.382263 5.201173 0.110966 H 8.973250 10.657131 3.437800 0.111431 H 8.973250 8.031134 7.111958 0.110965 H 8.973250 6.793566 8.901706 0.111431 H 7.803138 1.654718 1.170062 0.111014 H 5.627305 1.636068 1.156875 0.110863 H 10.143362 1.654718 1.170062 0.110979 H 12.319195 1.636068 1.156875 0.111160 C 12.764807 8.974956 0.000000 0.095323 C 12.039948 10.230448 0.000000 -0.021888 C 14.154943 6.567169 0.000000 0.094839 C 14.879802 5.311677 0.000000 -0.020829 C 3.791557 2.189056 6.191587 0.094571 C 3.066698 1.770559 5.007897 -0.021177 C 5.181693 2.991652 8.461669 0.094569 C 5.906552 3.410149 9.645359 -0.021169 C 7.583114 0.000000 0.000000 0.095369 C 6.133396 0.000000 0.000000 -0.021857 C 10.363386 0.000000 0.000000 0.094800 C 11.813104 0.000000 0.000000 -0.020662 C 8.973250 9.558821 8.461669 0.094546 C 8.973250 8.721826 9.645359 -0.021063 C 8.973250 11.164012 6.191587 0.094546 C 8.973250 12.001007 5.007897 -0.021063 C 12.764807 2.991652 8.461669 0.095322 C 12.039948 3.410149 9.645359 -0.021886 C 14.154943 2.189056 6.191587 0.094841 C 14.879802 1.770559 5.007897 -0.020829 C 5.181693 8.974956 0.000000 0.094569 C 5.906552 10.230448 0.000000 -0.021169 C 3.791557 6.567169 0.000000 0.094570 C 3.066698 5.311677 0.000000 -0.021177 C 22.936883 14.045004 13.958252 -0.146343 C 21.391331 16.552881 14.018037 -0.077987 C 23.631772 12.841421 13.958252 -0.146259 C 25.030881 10.248995 14.018037 -0.079131 C 30.207728 17.440440 7.454258 -0.146325 C 28.808619 16.632664 4.990166 -0.078714 C 30.902617 17.841634 8.589006 -0.146324 C 32.448169 18.733959 10.933527 -0.078712 C 26.224862 19.739949 13.958252 -0.146322 C 23.280200 19.824498 14.018037 -0.077788 C 27.614638 19.739949 13.958252 -0.146217 C 30.559300 19.824498 14.018037 -0.079159 C 26.919750 10.943106 8.589006 -0.146291 C 26.919750 9.158456 10.933527 -0.078701 C 26.919750 11.745495 7.454258 -0.146288 C 26.919750 13.361047 4.990166 -0.078702 C 22.936883 17.841634 8.589006 -0.146342 C 21.391331 18.733959 10.933527 -0.077988 C 23.631772 17.440440 7.454258 -0.146259 C 25.030881 16.632664 4.990166 -0.079131 C 30.902617 14.045004 13.958252 -0.146327 C 32.448169 16.552881 14.018037 -0.078712 C 30.207728 12.841421 13.958252 -0.146321 C 28.808619 10.248995 14.018037 -0.078714 C 12.261228 7.881412 0.695004 -0.146307 C 10.862119 10.473838 0.635219 -0.079519 C 12.956117 6.677829 0.695004 -0.146134 C 14.501669 4.169952 0.635219 -0.079039 C 5.685272 3.282393 7.198998 -0.146321 C 7.084381 4.090169 9.663090 -0.078462 C 4.990383 2.881199 6.064250 -0.146321 C 3.444831 1.988874 3.719729 -0.078433 C 5.685272 7.881412 0.695004 -0.146321 C 7.084381 10.473838 0.635219 -0.078463 C 4.990383 6.677829 0.695004 -0.146322 C 3.444831 4.169952 0.635219 -0.078434 C 12.956117 2.881199 6.064250 -0.146136 C 14.501669 1.988874 3.719729 -0.079039 C 12.261228 3.282393 7.198998 -0.146303 C 10.862119 4.090169 9.663090 -0.079519 C 8.973250 9.779727 6.064250 -0.146289 C 8.973250 11.564377 3.719729 -0.078428 C 8.973250 8.977338 7.198998 -0.146287 C 8.973250 7.361786 9.663090 -0.078428 C 8.278362 0.982884 0.695004 -0.146275 C 5.333700 0.898335 0.635219 -0.079701 C 9.668138 0.982884 0.695004 -0.146057 C 12.612800 0.898335 0.635219 -0.079026 N 20.447524 17.501261 14.260695 -0.168899 N 25.380299 8.957444 14.260695 -0.171924 N 28.459201 16.430927 3.691595 -0.169302 N 33.391976 19.278866 11.746783 -0.169314 N 21.986975 20.167668 14.260695 -0.168965 N 31.852525 20.167668 14.260695 -0.171836 N 26.919750 8.068642 11.746783 -0.169274 N 26.919750 13.764520 3.691595 -0.169273 N 20.447524 19.278866 11.746783 -0.168903 N 25.380299 16.430927 3.691595 -0.171924 N 33.391976 17.501261 14.260695 -0.169314 N 28.459201 8.957444 14.260695 -0.169303 N 10.512701 11.765389 0.392561 -0.171715 N 15.445476 3.221572 0.392561 -0.171186 N 7.433799 4.291906 10.961661 -0.170501 N 2.501024 1.443967 2.906473 -0.170517 N 7.433799 11.765389 0.392561 -0.170501 N 2.501024 3.221572 0.392561 -0.170517 N 15.445476 1.443967 2.906473 -0.171187 N 10.512701 4.291906 10.961661 -0.171717 N 8.973250 12.654191 2.906473 -0.170485 N 8.973250 6.958313 10.961661 -0.170484 N 4.040475 0.555165 0.392561 -0.171616 N 13.906025 0.555165 0.392561 -0.171113 O 17.946500 1.801436 1.273808 -0.785529 O 17.946500 18.921397 13.379448 -0.780779 O 25.359661 6.081426 13.379448 -0.785312 O 10.533339 14.641407 1.273808 -0.780590 O 25.359661 14.641407 1.273808 -0.785310 O 10.533339 6.081426 13.379448 -0.780587 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 15.897369 1.183067 0.836554 0.682428 101.178624 0.18263919E+04 0.57729209E+05 18.101803 14.207317 0.719074 2.058677 0.994922 49.870470 135.392513 0.467566 0.414440 -1.134566 0.133288 -0.076961 -0.054419 0.163249 -0.020009 -0.014148 0.008278 0.022977 -0.034676 -0.017414 -0.017251 0.034665 25.644400 24.765007 1.014537 0.717384 25.937717 -0.414024 26.230478 1.812834 2 Ni 8.973250 13.175992 0.836554 0.683505 101.106778 0.18251446E+04 0.57681935E+05 18.096184 14.204755 0.712188 2.056856 0.994935 49.856456 135.360616 0.467479 0.414573 -1.134435 0.000811 0.154759 -0.055203 0.164312 0.002288 0.000287 -0.017425 -0.046682 -0.031054 -0.018877 -0.016385 0.035262 25.634091 26.518230 -0.006893 -0.006658 24.170219 0.829467 26.213823 1.787512 3 Ni 8.973250 5.180708 12.143593 0.683503 101.106805 0.18251453E+04 0.57681973E+05 18.096196 14.204764 0.712189 2.056855 0.994935 49.856515 135.360856 0.467478 0.414574 -1.134435 0.000811 -0.000460 0.164309 0.164312 0.001034 0.002062 -0.001338 -0.001179 0.105452 -0.018877 -0.016386 0.035263 25.634107 26.518250 -0.008583 -0.004286 26.508124 0.002908 23.875946 1.787551 4 Ni 2.049131 1.183067 0.836554 0.683344 101.110872 0.18252257E+04 0.57685447E+05 18.096960 14.205285 0.712060 2.056791 0.994935 49.859536 135.372443 0.467457 0.414586 -1.134421 -0.133610 -0.078073 -0.055206 0.164300 0.021361 0.015105 0.008462 0.019292 -0.031256 -0.018794 -0.016402 0.035196 25.635327 24.764009 -1.020225 -0.721402 25.926527 -0.408595 26.215444 1.787605 5 Ni 26.919750 7.546841 13.816702 0.678381 101.347322 0.18303054E+04 0.57890776E+05 18.126631 14.226518 0.713698 2.056251 0.994952 49.970559 135.761506 0.466998 0.414672 -1.134272 -0.002337 -0.152129 0.055222 0.161859 0.004637 0.001321 -0.017767 -0.046419 -0.025708 -0.020932 -0.014111 0.035043 25.679733 26.561263 -0.003779 -0.002014 24.214761 0.830288 26.263175 1.775398 6 Ni 19.995631 19.539766 13.816702 0.660234 101.740187 0.18389447E+04 0.58274945E+05 18.214455 14.291468 0.698387 2.048437 0.995141 50.331498 137.198242 0.464063 0.416501 -1.132200 -0.131451 0.075898 0.053669 0.160997 -0.019162 -0.013552 0.007962 0.021954 -0.033193 -0.016698 -0.016498 0.033197 25.810663 24.924265 1.023344 0.723604 26.106241 -0.417494 26.401482 -1.720566 7 Ni 26.919750 15.542125 2.509663 0.678375 101.347341 0.18303063E+04 0.57890830E+05 18.126655 14.226538 0.713695 2.056249 0.994952 49.970631 135.761871 0.466997 0.414673 -1.134271 -0.002337 0.001354 -0.161836 0.161859 0.002792 0.003933 -0.002485 -0.003197 0.103960 -0.020932 -0.014110 0.035043 25.679766 26.561292 -0.003160 -0.002888 26.557478 0.002026 23.920528 1.775372 8 Ni 33.843869 19.539766 13.816702 0.678162 101.353370 0.18304362E+04 0.57896338E+05 18.127696 14.227291 0.713603 2.056183 0.994953 49.974822 135.777743 0.466969 0.414688 -1.134254 0.130594 0.078075 0.055207 0.161859 0.022489 0.015903 0.007663 0.015332 -0.026170 -0.020916 -0.014142 0.035057 25.681332 24.805392 -1.017762 -0.719661 25.973270 -0.413050 26.265333 1.775296 9 H 17.946500 2.577092 1.822279 0.424515 0.730353 0.54434289E+01 0.50080525E+02 1.558992 1.550211 -1.562364 2.332995 0.994531 2.537965 7.619688 0.402133 1.655542 -0.644221 -0.000047 0.033204 0.023479 0.040666 0.000006 0.000004 0.017247 -0.024521 0.000130 -0.012282 -0.012152 0.024434 1.619269 1.573915 -0.000022 -0.000015 1.664630 0.064160 1.619261 0.001134 10 H 17.946500 18.145741 12.830977 0.423886 0.735700 0.54949360E+01 0.50669832E+02 1.565968 1.556977 -1.569069 2.329004 0.994471 2.546744 7.652926 0.401501 1.654371 -0.644383 0.000209 -0.033141 -0.023434 0.040590 0.000023 0.000017 0.017231 -0.024285 -0.000083 -0.012212 -0.012128 0.024340 1.626711 1.580724 0.000010 0.000007 1.672694 0.065026 1.626713 0.000580 11 H 24.687923 6.469254 12.830977 0.424489 0.730602 0.54458212E+01 0.50107812E+02 1.559302 1.550512 -1.562693 2.332794 0.994528 2.538406 7.621300 0.402111 1.655459 -0.644232 -0.028783 0.016615 -0.023442 0.040670 -0.010538 0.014996 -0.008661 0.012171 -0.000113 -0.012290 -0.012150 0.024440 1.619599 1.642308 -0.039323 0.055576 1.596908 -0.032083 1.619582 0.001122 12 H 11.205077 14.253579 1.822279 0.423871 0.735905 0.54969137E+01 0.50692473E+02 1.566226 1.557227 -1.569380 2.328822 0.994469 2.547103 7.654260 0.401481 1.654308 -0.644391 0.028807 -0.016631 0.023269 0.040594 -0.010552 0.014901 -0.008606 0.012179 0.000171 -0.012211 -0.012134 0.024346 1.626985 1.649975 -0.039831 0.056345 1.603987 -0.032527 1.626993 0.000571 13 H 24.687923 14.253579 1.822279 0.424489 0.730601 0.54458141E+01 0.50107727E+02 1.559301 1.550511 -1.562693 2.332794 0.994528 2.538404 7.621291 0.402111 1.655458 -0.644232 -0.028783 -0.016563 0.023479 0.040670 0.010625 -0.014934 -0.008631 0.012256 0.000142 -0.012290 -0.012150 0.024440 1.619598 1.642307 0.039290 -0.055600 1.596896 -0.032079 1.619591 0.001123 14 H 11.205077 6.469254 12.830977 0.423873 0.735900 0.54968682E+01 0.50691964E+02 1.566221 1.557223 -1.569385 2.328822 0.994469 2.547093 7.654231 0.401481 1.654312 -0.644390 0.028807 0.016395 -0.023436 0.040594 0.010532 -0.014915 -0.008634 0.012099 -0.000068 -0.012211 -0.012134 0.024346 1.626980 1.649970 0.039845 -0.056334 1.603987 -0.032529 1.626983 0.000570 15 H 23.281097 14.792476 13.483194 0.110996 1.199761 0.86384208E+01 0.84911779E+02 1.746824 1.628199 -0.932907 2.429923 0.998366 3.318377 8.766637 0.541453 1.150832 -0.741174 0.014169 0.028174 -0.018639 0.036633 -0.000532 -0.014198 -0.008654 -0.001902 -0.025377 -0.020214 0.005119 0.015095 1.816504 1.571350 0.016942 -0.155578 2.327138 -0.363952 1.551023 -0.000038 16 H 22.177028 16.667478 13.496381 0.110984 1.172725 0.84709148E+01 0.84075840E+02 1.809987 1.683744 -0.956319 2.419561 0.997859 3.528129 9.822975 0.491713 1.255027 -0.714787 0.034642 0.002390 -0.022063 0.041141 -0.004673 -0.017436 -0.007364 0.002245 -0.033525 -0.024458 0.007092 0.017365 1.865788 2.081977 0.058788 -0.426926 1.777608 -0.162876 1.737778 0.000246 17 H 24.451209 12.765783 13.483194 0.110940 1.199937 0.86397979E+01 0.84927475E+02 1.746875 1.628230 -0.933019 2.429827 0.998364 3.318652 8.767062 0.541505 1.150692 -0.741207 0.031475 -0.001799 -0.018638 0.036624 -0.001089 -0.014587 -0.007969 0.000027 -0.025370 -0.020207 0.005118 0.015089 1.816570 2.152958 -0.318836 -0.393005 1.745691 0.047252 1.551060 -0.000038 18 H 25.522974 10.872131 13.496381 0.111047 1.172516 0.84690971E+01 0.84050754E+02 1.809524 1.683366 -0.956243 2.419552 0.997861 3.527753 9.820549 0.491870 1.254732 -0.714851 0.019347 0.028810 -0.022029 0.041105 -0.001329 -0.015088 -0.011439 -0.009248 -0.033494 -0.024448 0.007044 0.017404 1.865302 1.904024 0.161022 -0.354255 1.954581 -0.288142 1.737300 0.000071 19 H 29.388291 16.967338 7.541298 0.110950 1.199342 0.86344842E+01 0.84861223E+02 1.746240 1.627691 -0.931988 2.430333 0.998372 3.317726 8.763566 0.541620 1.150638 -0.741225 -0.031482 -0.018166 0.004516 0.036626 0.014117 -0.003815 -0.002202 0.016311 0.023468 -0.020214 0.005145 0.015069 1.815861 2.152080 0.476526 0.169420 1.601825 0.097813 1.693678 -0.000087 20 H 28.316526 16.348554 5.751550 0.111410 1.170798 0.84540599E+01 0.83867696E+02 1.808189 1.682218 -0.955518 2.420245 0.997871 3.524651 9.811252 0.491866 1.255250 -0.714748 -0.019376 -0.011165 0.034599 0.041197 0.014639 -0.003765 -0.002185 0.016907 0.045021 -0.024408 0.007027 0.017381 1.863877 1.902608 0.280011 -0.269674 1.579249 -0.155689 2.109775 0.000071 21 H 30.558403 17.642902 9.452083 0.110950 1.199357 0.86346188E+01 0.84862841E+02 1.746250 1.627699 -0.931984 2.430335 0.998372 3.317755 8.763646 0.541621 1.150632 -0.741226 -0.014184 -0.008180 0.032763 0.036627 0.013558 -0.004212 -0.002429 0.015661 0.027350 -0.020215 0.005145 0.015070 1.815872 1.570850 0.140953 -0.067870 1.408090 -0.039183 2.468675 -0.000087 22 H 31.662472 18.280336 11.215456 0.111410 1.170810 0.84541986E+01 0.83869650E+02 1.808221 1.682246 -0.955540 2.420234 0.997871 3.524706 9.811528 0.491853 1.255272 -0.714742 -0.034711 -0.020027 0.009550 0.041196 0.017989 -0.001408 -0.000809 0.020749 0.021875 -0.024412 0.007030 0.017382 1.863912 2.079772 0.382288 -0.197365 1.638324 -0.113940 1.873639 0.000069 23 H 25.749638 19.068115 13.483194 0.111006 1.199643 0.86373255E+01 0.84897729E+02 1.746660 1.628057 -0.932829 2.429961 0.998368 3.318167 8.765713 0.541500 1.150777 -0.741188 -0.017310 -0.026362 -0.018641 0.036635 0.000558 0.000394 0.016620 0.001861 -0.025366 -0.020208 0.005111 0.015096 1.816322 2.123272 0.335692 0.237370 1.774806 0.316670 1.550887 -0.000052 24 H 23.573805 19.086765 13.496381 0.110968 1.172781 0.84713256E+01 0.84080762E+02 1.810031 1.683774 -0.956220 2.419595 0.997862 3.528169 9.823069 0.491715 1.255010 -0.714791 0.015246 -0.031203 -0.022064 0.041145 -0.003310 -0.002341 0.018783 0.006954 -0.033517 -0.024454 0.007084 0.017369 1.865836 1.802808 -0.102425 -0.072426 2.056875 0.451205 1.737825 0.000230 25 H 28.089862 19.068115 13.483194 0.110955 1.199798 0.86384859E+01 0.84910725E+02 1.746685 1.628063 -0.932877 2.429900 0.998367 3.318412 8.766017 0.541558 1.150632 -0.741223 0.017293 -0.026363 -0.018642 0.036628 -0.000557 -0.000394 0.016615 0.001861 -0.025358 -0.020201 0.005110 0.015091 1.816364 2.123355 -0.335724 -0.237392 1.774831 0.316680 1.550905 -0.000052 26 H 30.265695 19.086765 13.496381 0.111055 1.172521 0.84691495E+01 0.84051586E+02 1.809544 1.683383 -0.956232 2.419555 0.997863 3.527765 9.820670 0.491861 1.254750 -0.714847 -0.015269 -0.031159 -0.022033 0.041104 0.003339 0.002361 0.018790 0.006921 -0.033494 -0.024452 0.007044 0.017408 1.865325 1.802509 0.102410 0.072415 2.056142 0.450876 1.737324 0.000055 27 H 26.919750 11.340570 9.452083 0.110959 1.199250 0.86336202E+01 0.84850155E+02 1.746112 1.627580 -0.931783 2.430433 0.998377 3.317561 8.762844 0.541656 1.150596 -0.741235 -0.000009 0.016377 0.032765 0.036629 -0.000003 -0.000004 0.004864 -0.031309 0.027349 -0.020213 0.005143 0.015070 1.815719 1.326622 -0.000001 -0.000003 1.652095 0.078378 2.468442 -0.000087 28 H 26.919750 10.065702 11.215456 0.111424 1.170702 0.84532196E+01 0.83857660E+02 1.808135 1.682169 -0.955357 2.420330 0.997876 3.524491 9.810854 0.491855 1.255302 -0.714737 -0.000015 0.040075 0.009554 0.041198 0.000009 -0.000005 0.001625 -0.041531 0.021865 -0.024410 0.007027 0.017383 1.863821 1.417555 -0.000010 -0.000009 2.300373 0.227885 1.873533 0.000069 29 H 26.919750 12.691699 7.541298 0.110958 1.199252 0.86336384E+01 0.84850384E+02 1.746115 1.627582 -0.931786 2.430431 0.998377 3.317564 8.762856 0.541655 1.150596 -0.741235 -0.000009 0.036350 0.004518 0.036629 -0.000005 -0.000002 0.004405 -0.032606 0.023458 -0.020213 0.005143 0.015070 1.815723 1.326623 -0.000003 0.000000 2.427006 -0.195593 1.693539 -0.000087 30 H 26.919750 13.929267 5.751550 0.111424 1.170703 0.84532316E+01 0.83857811E+02 1.808136 1.682170 -0.955358 2.420329 0.997876 3.524493 9.810862 0.491855 1.255302 -0.714737 -0.000015 0.022366 0.034598 0.041198 -0.000002 0.000010 0.004354 -0.033812 0.045022 -0.024410 0.007027 0.017383 1.863822 1.417556 -0.000011 -0.000006 2.064196 0.311388 2.109715 0.000069 31 H 23.281097 17.642902 9.452083 0.110995 1.199763 0.86384406E+01 0.84912035E+02 1.746828 1.628202 -0.932910 2.429922 0.998366 3.318378 8.766647 0.541451 1.150834 -0.741174 0.014169 -0.008181 0.032776 0.036633 -0.013563 0.004231 -0.002444 0.015661 0.027312 -0.020214 0.005119 0.015095 1.816508 1.571353 -0.141033 0.067832 1.408502 -0.039164 2.469668 -0.000038 32 H 22.177028 18.280336 11.215456 0.110983 1.172730 0.84709551E+01 0.84076323E+02 1.809990 1.683747 -0.956320 2.419560 0.997859 3.528137 9.822996 0.491714 1.255025 -0.714787 0.034641 -0.020005 0.009608 0.041140 -0.017997 0.001407 -0.000813 0.020776 0.022069 -0.024458 0.007093 0.017365 1.865791 2.081981 -0.382915 0.197735 1.639833 -0.114164 1.875559 0.000246 33 H 24.451209 16.967338 7.541298 0.110940 1.199939 0.86398081E+01 0.84927615E+02 1.746878 1.628232 -0.933019 2.429827 0.998364 3.318653 8.767072 0.541504 1.150694 -0.741207 0.031475 -0.018172 0.004516 0.036624 -0.014116 0.003835 -0.002215 0.016299 0.023447 -0.020207 0.005118 0.015089 1.816573 2.152962 -0.476809 -0.169601 1.602388 0.097918 1.694369 -0.000038 34 H 25.522974 16.348554 5.751550 0.111046 1.172516 0.84690982E+01 0.84050777E+02 1.809525 1.683367 -0.956242 2.419552 0.997861 3.527753 9.820553 0.491870 1.254734 -0.714850 0.019347 -0.011166 0.034505 0.041105 -0.014668 0.003776 -0.002180 0.016939 0.045064 -0.024448 0.007044 0.017404 1.865303 1.904025 -0.280321 0.269898 1.580335 -0.155825 2.111550 0.000072 35 H 30.558403 14.792476 13.483194 0.110951 1.199352 0.86345729E+01 0.84862268E+02 1.746244 1.627694 -0.931983 2.430336 0.998372 3.317748 8.763618 0.541622 1.150631 -0.741226 -0.014183 0.028163 -0.018634 0.036627 0.000548 0.014187 -0.008648 -0.001928 -0.025418 -0.020215 0.005145 0.015070 1.815865 1.570845 -0.017004 0.155515 2.326194 -0.363783 1.550555 -0.000086 36 H 31.662472 16.667478 13.496381 0.111410 1.170811 0.84542004E+01 0.83869657E+02 1.808220 1.682245 -0.955541 2.420234 0.997871 3.524706 9.811522 0.491854 1.255271 -0.714743 -0.034711 0.002328 -0.022066 0.041196 0.004669 0.017430 -0.007327 0.002314 -0.033432 -0.024412 0.007030 0.017382 1.863911 2.079771 -0.058648 0.426213 1.775876 -0.162572 1.736085 0.000069 37 H 29.388291 12.765783 13.483194 0.110948 1.199344 0.86345046E+01 0.84861454E+02 1.746242 1.627692 -0.931991 2.430331 0.998372 3.317728 8.763566 0.541620 1.150637 -0.741225 -0.031482 -0.001798 -0.018632 0.036626 0.001109 0.014581 -0.007963 0.000015 -0.025418 -0.020215 0.005145 0.015069 1.815862 2.152082 0.318572 0.392801 1.744952 0.047211 1.550552 -0.000087 38 H 28.316526 10.872131 13.496381 0.111410 1.170797 0.84540518E+01 0.83867592E+02 1.808188 1.682217 -0.955518 2.420245 0.997871 3.524649 9.811244 0.491866 1.255250 -0.714748 -0.019375 0.028899 -0.022059 0.041197 0.001330 0.015057 -0.011430 -0.009243 -0.033431 -0.024408 0.007027 0.017381 1.863876 1.902607 -0.160914 0.353888 1.952969 -0.287819 1.736052 0.000071 39 H 11.441791 7.957050 1.170062 0.110992 1.199777 0.86385544E+01 0.84913373E+02 1.746830 1.628203 -0.932874 2.429949 0.998365 3.318428 8.766770 0.541457 1.150820 -0.741177 -0.031474 0.001837 0.018623 0.036617 -0.001092 -0.014579 -0.007967 0.000014 -0.025372 -0.020203 0.005125 0.015078 1.816512 2.152843 -0.318812 -0.392960 1.745680 0.047231 1.551012 -0.000084 40 H 10.370026 9.850702 1.156875 0.110851 1.173552 0.84788727E+01 0.84173473E+02 1.810659 1.684386 -0.957180 2.418964 0.997851 3.529992 9.828828 0.491692 1.254805 -0.714828 -0.019346 -0.028829 0.022036 0.041121 -0.001389 -0.015096 -0.011424 -0.009259 -0.033599 -0.024483 0.007119 0.017365 1.866491 1.905310 0.161079 -0.354576 1.955807 -0.288329 1.738357 -0.000354 41 H 12.611903 5.930357 1.170062 0.110975 1.199692 0.86375770E+01 0.84900446E+02 1.746681 1.628055 -0.932754 2.429992 0.998367 3.318214 8.765724 0.541515 1.150741 -0.741197 -0.014181 -0.028173 0.018645 0.036639 -0.000519 -0.014187 -0.008654 -0.001904 -0.025341 -0.020195 0.005101 0.015095 1.816368 1.571202 0.016950 -0.155551 2.326998 -0.363943 1.550903 -0.000060 42 H 13.715972 4.055355 1.156875 0.111144 1.172139 0.84660557E+01 0.84016440E+02 1.809468 1.683325 -0.956147 2.419705 0.997861 3.527381 9.820576 0.491742 1.255122 -0.714766 -0.034626 -0.002396 0.022057 0.041125 -0.004665 -0.017456 -0.007355 0.002318 -0.033491 -0.024455 0.007047 0.017408 1.865243 2.081267 0.058655 -0.426616 1.777198 -0.162749 1.737263 0.000061 43 H 6.504709 3.755495 7.111958 0.110958 1.199287 0.86339984E+01 0.84855257E+02 1.746189 1.627647 -0.931961 2.430352 0.998372 3.317641 8.763281 0.541626 1.150641 -0.741224 0.031486 0.018162 -0.004518 0.036629 0.014116 -0.003814 -0.002203 0.016312 0.023463 -0.020213 0.005144 0.015069 1.815801 2.152011 0.476506 0.169417 1.601777 0.097807 1.693616 -0.000087 44 H 7.576474 4.374279 8.901706 0.111415 1.170722 0.84534535E+01 0.83861266E+02 1.808214 1.682239 -0.955425 2.420316 0.997870 3.524639 9.811611 0.491820 1.255372 -0.714721 0.019394 0.011152 -0.034594 0.041198 0.014630 -0.003773 -0.002180 0.016896 0.045010 -0.024396 0.007015 0.017380 1.863901 1.902649 0.280014 -0.269671 1.579261 -0.155700 2.109793 0.000067 45 H 5.334597 3.079931 5.201173 0.110960 1.199280 0.86339314E+01 0.84854315E+02 1.746170 1.627630 -0.931952 2.430357 0.998373 3.317638 8.763218 0.541635 1.150626 -0.741227 0.014189 0.008176 -0.032765 0.036630 0.013557 -0.004214 -0.002428 0.015658 0.027351 -0.020214 0.005144 0.015070 1.815780 1.570767 0.140940 -0.067868 1.408031 -0.039180 2.468542 -0.000088 46 H 4.230528 2.442497 3.437800 0.111417 1.170708 0.84533461E+01 0.83860101E+02 1.808215 1.682240 -0.955424 2.420319 0.997870 3.524638 9.811666 0.491814 1.255390 -0.714717 0.034721 0.020007 -0.009563 0.041198 0.017980 -0.001409 -0.000814 0.020758 0.021837 -0.024400 0.007017 0.017383 1.863901 2.079747 0.382284 -0.197377 1.638321 -0.113930 1.873636 0.000064 47 H 6.504709 7.957050 1.170062 0.110958 1.199286 0.86339910E+01 0.84855171E+02 1.746189 1.627647 -0.931961 2.430352 0.998372 3.317640 8.763279 0.541626 1.150642 -0.741224 0.031486 0.001795 0.018629 0.036629 0.001109 0.014580 -0.007963 0.000019 -0.025416 -0.020213 0.005144 0.015069 1.815801 2.152010 0.318562 0.392781 1.744887 0.047210 1.550506 -0.000087 48 H 7.576474 9.850702 1.156875 0.111415 1.170720 0.84534362E+01 0.83861058E+02 1.808213 1.682238 -0.955423 2.420317 0.997870 3.524636 9.811603 0.491820 1.255373 -0.714721 0.019394 -0.028898 0.022045 0.041198 0.001319 0.015051 -0.011423 -0.009248 -0.033421 -0.024395 0.007015 0.017380 1.863900 1.902648 -0.160910 0.353889 1.952980 -0.287829 1.736071 0.000067 49 H 5.334597 5.930357 1.170062 0.110959 1.199278 0.86339151E+01 0.84854123E+02 1.746169 1.627630 -0.931951 2.430358 0.998373 3.317636 8.763214 0.541634 1.150627 -0.741227 0.014189 -0.028166 0.018631 0.036630 0.000546 0.014186 -0.008647 -0.001931 -0.025416 -0.020214 0.005144 0.015070 1.815779 1.570767 -0.017006 0.155502 2.326080 -0.363759 1.550490 -0.000088 50 H 4.230528 4.055355 1.156875 0.111418 1.170705 0.84533154E+01 0.83859728E+02 1.808212 1.682238 -0.955422 2.420320 0.997870 3.524632 9.811648 0.491814 1.255391 -0.714717 0.034721 -0.002347 0.022051 0.041198 0.004665 0.017421 -0.007326 0.002338 -0.033422 -0.024400 0.007017 0.017383 1.863898 2.079744 -0.058660 0.426212 1.775878 -0.162564 1.736074 0.000064 51 H 12.611903 3.079931 5.201173 0.110976 1.199689 0.86375468E+01 0.84900063E+02 1.746677 1.628052 -0.932753 2.429993 0.998367 3.318207 8.765697 0.541516 1.150740 -0.741198 -0.014181 0.008188 -0.032776 0.036639 -0.013549 0.004240 -0.002449 0.015644 0.027303 -0.020195 0.005101 0.015095 1.816363 1.571198 -0.141004 0.067831 1.408381 -0.039164 2.469511 -0.000060 52 H 13.715972 2.442497 3.437800 0.111144 1.172141 0.84660661E+01 0.84016560E+02 1.809469 1.683325 -0.956149 2.419704 0.997861 3.527382 9.820576 0.491742 1.255121 -0.714766 -0.034626 0.019997 -0.009611 0.041125 -0.018013 0.001421 -0.000822 0.020796 0.021942 -0.024455 0.007047 0.017408 1.865243 2.081267 -0.382665 0.197506 1.639407 -0.114032 1.875055 0.000062 53 H 11.441791 3.755495 7.111958 0.110991 1.199781 0.86385851E+01 0.84913740E+02 1.746833 1.628206 -0.932879 2.429946 0.998365 3.318431 8.766778 0.541457 1.150819 -0.741177 -0.031474 0.018171 -0.004475 0.036617 -0.014110 0.003830 -0.002212 0.016292 0.023462 -0.020203 0.005125 0.015078 1.816515 2.152849 -0.476759 -0.169594 1.602331 0.097914 1.694366 -0.000084 54 H 10.370026 4.374279 8.901706 0.110850 1.173557 0.84789154E+01 0.84174000E+02 1.810664 1.684390 -0.957182 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9.699850 3.310021 7.359314 0.003489 133 C 9.668138 0.982884 0.695004 -0.146057 40.286009 0.44355554E+03 0.10490003E+05 10.303214 7.044494 0.050016 1.980149 0.999672 29.920419 86.531055 0.617299 0.419549 -1.061236 -0.017176 -0.007632 -0.005397 0.019555 0.020823 0.014724 0.022275 -0.007043 -0.024458 -0.023903 -0.015982 0.039885 14.597669 28.265097 -0.982529 -0.694754 8.544067 2.206486 6.983845 0.004062 134 C 12.612800 0.898335 0.635219 -0.079026 34.709130 0.41251618E+03 0.96238367E+04 9.379391 6.847099 0.076019 1.996084 0.999557 29.458665 85.871261 0.616021 0.426190 -1.052326 0.046342 -0.008519 -0.006024 0.047501 -0.014567 -0.010300 0.017034 -0.005995 -0.018095 -0.018077 -0.010953 0.029030 12.082418 19.197650 0.954005 0.674583 9.694417 3.308171 7.355188 0.007087 135 N 20.447524 17.501261 14.260695 -0.168899 40.355899 0.51795896E+03 0.12482465E+05 9.837312 7.283113 0.238925 2.079396 0.999648 28.155913 77.015288 0.661806 0.384034 -1.106814 -0.006991 -0.165176 0.062702 0.176815 0.013908 -0.038566 0.010090 0.107490 0.037711 -0.065166 -0.007476 0.072642 13.417826 11.630665 -4.868784 -1.839161 20.854551 -2.335291 7.768263 -0.046380 136 N 25.380299 8.957444 14.260695 -0.171924 40.473723 0.51965616E+03 0.12533664E+05 9.855240 7.294529 0.242217 2.079578 0.999652 28.206194 77.185579 0.661355 0.383981 -1.106848 -0.148132 0.077844 0.063207 0.178880 0.054229 -0.010247 -0.038416 -0.029291 0.039606 -0.066193 -0.006662 0.072854 13.445608 14.360779 -6.445835 -2.947409 18.194514 -0.425647 7.781531 0.060738 137 N 28.459201 16.430927 3.691595 -0.169302 40.385220 0.51843954E+03 0.12496194E+05 9.839740 7.285190 0.241801 2.079852 0.999649 28.169231 77.043249 0.661929 0.383897 -1.106979 0.146528 0.084882 0.051852 0.177099 -0.007566 -0.054089 -0.031421 -0.008257 0.098746 -0.065027 -0.007840 0.072866 13.420529 14.334613 4.916408 5.080440 8.655860 2.933067 17.271113 0.060085 138 N 33.391976 19.278866 11.746783 -0.169314 40.386064 0.51845001E+03 0.12496537E+05 9.839960 7.285320 0.241625 2.079797 0.999649 28.169484 77.044755 0.661914 0.383903 -1.106972 0.006439 0.003967 -0.176948 0.177109 0.031914 -0.026480 -0.014999 0.036672 -0.173849 -0.065030 -0.007830 0.072861 13.420895 11.634558 3.358085 3.978035 7.756639 2.297523 20.871489 0.060083 139 N 21.986975 20.167668 14.260695 -0.168965 40.358319 0.51800060E+03 0.12483742E+05 9.837751 7.283460 0.238913 2.079381 0.999649 28.156902 77.019287 0.661782 0.384040 -1.106808 0.139521 0.088649 0.062683 0.176788 -0.039602 -0.028003 0.028360 -0.077780 0.037674 -0.065139 -0.007496 0.072634 13.418250 22.765392 1.559775 1.102928 9.720720 2.760663 7.768639 -0.045539 140 N 31.852525 20.167668 14.260695 -0.171836 40.469392 0.51960125E+03 0.12532009E+05 9.854597 7.294210 0.242189 2.079600 0.999653 28.204370 77.179569 0.661360 0.383988 -1.106843 -0.141497 0.089382 0.063203 0.178900 0.039815 0.028153 0.028048 -0.079372 0.039705 -0.066258 -0.006598 0.072857 13.444273 22.815240 -1.562470 -1.104833 9.736467 2.765290 7.781113 0.061501 141 N 26.919750 8.068642 11.746783 -0.169274 40.383673 0.51842437E+03 0.12495738E+05 9.839516 7.285126 0.241659 2.079817 0.999649 28.168644 77.041366 0.661926 0.383902 -1.106976 -0.000259 -0.007556 -0.176975 0.177137 0.000086 -0.000270 0.030445 -0.073580 -0.173935 -0.065064 -0.007799 0.072863 13.419915 5.817672 -0.000150 -0.000732 13.572538 -4.592983 20.869536 0.060216 142 N 26.919750 13.764520 3.691595 -0.169273 40.383598 0.51842306E+03 0.12495699E+05 9.839507 7.285119 0.241655 2.079816 0.999649 28.168614 77.041284 0.661926 0.383902 -1.106976 -0.000258 -0.169372 0.051867 0.177136 -0.000225 0.000171 0.062573 0.017291 0.098677 -0.065064 -0.007799 0.072863 13.419902 5.817666 -0.000739 0.000102 17.171857 -5.865535 17.270182 0.060215 143 N 20.447524 19.278866 11.746783 -0.168903 40.356105 0.51796189E+03 0.12482557E+05 9.837358 7.283143 0.238920 2.079393 0.999648 28.155985 77.015637 0.661804 0.384035 -1.106813 -0.006991 0.004058 -0.176628 0.176812 -0.031725 0.025968 -0.014969 0.036615 -0.174913 -0.065165 -0.007476 0.072641 13.417899 11.630715 -3.356920 -3.977303 7.754506 2.296302 20.868475 -0.046388 144 N 25.380299 16.430927 3.691595 -0.171924 40.473625 0.51965472E+03 0.12533621E+05 9.855227 7.294520 0.242219 2.079579 0.999652 28.206154 77.185452 0.661355 0.383981 -1.106848 -0.148132 0.085541 0.052323 0.178879 0.008416 0.054544 -0.031500 -0.009731 0.098290 -0.066194 -0.006661 0.072854 13.445585 14.360749 -4.927442 -5.094707 8.670977 2.941418 17.305030 0.060735 145 N 33.391976 17.501261 14.260695 -0.169314 40.386043 0.51844957E+03 0.12496523E+05 9.839955 7.285316 0.241624 2.079797 0.999649 28.169483 77.044743 0.661915 0.383903 -1.106973 0.006439 -0.165506 0.062723 0.177109 -0.014328 0.038916 0.009890 0.107066 0.037335 -0.065030 -0.007831 0.072861 13.420885 11.634557 4.869888 1.840024 20.858340 -2.334633 7.769758 0.060083 146 N 28.459201 8.957444 14.260695 -0.169303 40.385277 0.51844054E+03 0.12496223E+05 9.839744 7.285194 0.241804 2.079852 0.999649 28.169259 77.043317 0.661929 0.383897 -1.106979 0.146529 0.077182 0.062744 0.177100 -0.053517 0.010896 -0.038658 -0.028725 0.037343 -0.065026 -0.007840 0.072867 13.420533 14.334624 6.428687 2.941760 18.157406 -0.426237 7.769568 0.060086 147 N 10.512701 11.765389 0.392561 -0.171715 40.474487 0.51964849E+03 0.12532965E+05 9.854133 7.293526 0.244801 2.080403 0.999654 28.204823 77.170827 0.661554 0.383881 -1.106961 0.147187 -0.077048 -0.062952 0.177661 0.053974 -0.009898 -0.038631 -0.030692 0.038721 -0.066084 -0.006815 0.072899 13.444532 14.358306 -6.444781 -2.946836 18.194684 -0.426665 7.780604 0.059903 148 N 15.445476 3.221572 0.392561 -0.171186 40.443937 0.51925670E+03 0.12521183E+05 9.849344 7.290935 0.242773 2.079847 0.999652 28.194899 77.137066 0.661648 0.383898 -1.106946 0.006639 0.167128 -0.063122 0.178774 0.014445 -0.038479 0.010390 0.108945 0.039715 -0.066408 -0.006652 0.073060 13.436386 11.646622 -4.878065 -1.841537 20.885113 -2.338088 7.777423 0.061635 149 N 7.433799 4.291906 10.961661 -0.170501 40.422382 0.51899976E+03 0.12512980E+05 9.845132 7.288722 0.243530 2.080172 0.999651 28.184972 77.094492 0.661829 0.383855 -1.107018 -0.147101 -0.085029 -0.052160 0.177734 -0.008072 -0.054474 -0.031302 -0.008937 0.099036 -0.065713 -0.007282 0.072995 13.428802 14.343629 4.919983 5.084472 8.660783 2.935508 17.281993 0.060772 150 N 2.501024 1.443967 2.906473 -0.170517 40.422891 0.51900626E+03 0.12513201E+05 9.845306 7.288833 0.243374 2.080129 0.999651 28.185055 77.095413 0.661814 0.383862 -1.107011 -0.006430 -0.003770 0.177591 0.177748 0.031615 -0.026391 -0.015113 0.036950 -0.176100 -0.065723 -0.007267 0.072990 13.429070 11.641228 3.360203 3.981050 7.760638 2.299246 20.885344 0.060819 151 N 7.433799 11.765389 0.392561 -0.170501 40.422391 0.51899998E+03 0.12512987E+05 9.845133 7.288724 0.243530 2.080172 0.999651 28.184974 77.094496 0.661829 0.383855 -1.107018 -0.147101 -0.077520 -0.062780 0.177734 -0.054049 0.010547 -0.038504 -0.029307 0.037929 -0.065713 -0.007281 0.072995 13.428802 14.343633 6.433677 2.943784 18.169157 -0.426212 7.773617 0.060772 152 N 2.501024 3.221572 0.392561 -0.170517 40.422878 0.51900598E+03 0.12513192E+05 9.845301 7.288829 0.243374 2.080129 0.999651 28.185061 77.095420 0.661814 0.383861 -1.107011 -0.006430 0.166179 -0.062751 0.177748 -0.014343 0.038604 0.010110 0.108294 0.037931 -0.065723 -0.007268 0.072991 13.429059 11.641228 4.873436 1.841017 20.872181 -2.336388 7.773768 0.060819 153 N 15.445476 1.443967 2.906473 -0.171187 40.443973 0.51925739E+03 0.12521205E+05 9.849356 7.290945 0.242769 2.079846 0.999652 28.194901 77.137109 0.661647 0.383898 -1.106946 0.006640 -0.003802 0.178610 0.178774 -0.031463 0.026445 -0.015278 0.036343 -0.178092 -0.066408 -0.006651 0.073059 13.436403 11.646628 -3.362238 -3.985237 7.764259 2.300837 20.898321 0.061633 154 N 10.512701 4.291906 10.961661 -0.171717 40.474537 0.51964915E+03 0.12532986E+05 9.854140 7.293530 0.244800 2.080403 0.999654 28.204854 77.170944 0.661554 0.383881 -1.106961 0.147186 -0.085035 -0.051656 0.177660 0.008660 0.054186 -0.031307 -0.009980 0.100860 -0.066084 -0.006815 0.072899 13.444541 14.358315 -4.926566 -5.093923 8.669552 2.940983 17.305758 0.059904 155 N 8.973250 12.654191 2.906473 -0.170485 40.420749 0.51898456E+03 0.12512514E+05 9.844868 7.288641 0.243480 2.080166 0.999651 28.184374 77.092381 0.661829 0.383857 -1.107017 0.000079 0.007458 0.177619 0.177776 -0.000179 -0.000115 0.030420 -0.073192 -0.176200 -0.065759 -0.007230 0.072988 13.428107 5.820502 -0.000238 -0.000693 13.580398 -4.596499 20.883419 0.060937 156 N 8.973250 6.958313 10.961661 -0.170484 40.420727 0.51898417E+03 0.12512502E+05 9.844861 7.288636 0.243481 2.080166 0.999651 28.184377 77.092374 0.661830 0.383857 -1.107017 0.000079 0.169947 -0.052176 0.177776 -0.000168 -0.000130 0.062848 0.018528 0.098961 -0.065759 -0.007230 0.072989 13.428094 5.820498 -0.000733 0.000006 17.182864 -5.870163 17.280922 0.060936 157 N 4.040475 0.555165 0.392561 -0.171616 40.471757 0.51960971E+03 0.12531818E+05 9.853748 7.293305 0.244716 2.080392 0.999655 28.203767 77.167739 0.661556 0.383886 -1.106955 0.140340 -0.088949 -0.062896 0.177660 0.040288 0.028487 0.027893 -0.078194 0.038748 -0.066106 -0.006807 0.072913 13.443737 22.815049 -1.560949 -1.103757 9.735779 2.765353 7.780381 0.060644 158 N 13.906025 0.555165 0.392561 -0.171113 40.440117 0.51921161E+03 0.12519809E+05 9.848732 7.290654 0.242816 2.079884 0.999653 28.193343 77.131618 0.661657 0.383902 -1.106945 -0.141412 -0.089307 -0.063150 0.178776 -0.039959 -0.028255 0.028109 -0.079531 0.039779 -0.066445 -0.006616 0.073061 13.435081 22.796906 1.561105 1.103867 9.731324 2.763817 7.777012 0.062316 159 O 17.946500 1.801436 1.273808 -0.785529 48.879581 0.92048817E+03 0.25469107E+05 10.745414 9.364858 -0.463854 1.834136 0.997152 33.446552 96.246071 0.619577 0.357286 -1.133322 -0.000360 -0.041603 -0.029416 0.050953 -0.000071 -0.000050 0.080845 -0.116717 0.002385 -0.058756 -0.056371 0.115127 13.934131 15.734680 -0.000643 -0.000452 12.133826 -2.545675 13.933887 0.112460 160 O 17.946500 18.921397 13.379448 -0.780779 48.702657 0.91650617E+03 0.25330156E+05 10.713847 9.339635 -0.456648 1.836770 0.997177 33.388603 96.008683 0.620938 0.356907 -1.133681 0.001892 0.040308 0.028502 0.049404 -0.000179 -0.000126 0.081056 -0.113130 -0.001501 -0.057815 -0.056315 0.114130 13.887384 15.677016 -0.000387 -0.000274 12.099503 -2.525971 13.885633 0.057132 161 O 25.359661 6.081426 13.379448 -0.785312 48.873889 0.92035870E+03 0.25464704E+05 10.744657 9.364250 -0.463750 1.834182 0.997154 33.444580 96.239774 0.619590 0.357289 -1.133316 0.035840 -0.020712 0.029728 0.050963 -0.049104 0.070991 -0.041019 0.056773 -0.002887 -0.058876 -0.056237 0.115113 13.933004 13.033453 1.558123 -2.204551 14.833069 1.273084 13.932490 0.112392 162 O 10.533339 14.641407 1.273808 -0.780590 48.697616 0.91639126E+03 0.25326236E+05 10.713155 9.339079 -0.456573 1.836808 0.997177 33.386798 96.002690 0.620952 0.356910 -1.133677 -0.033951 0.019609 -0.030069 0.049410 -0.049871 0.069534 -0.040181 0.057638 0.000749 -0.057725 -0.056391 0.114116 13.886372 12.993301 1.545586 -2.189369 14.778242 1.264255 13.887574 0.056954 163 O 25.359661 14.641407 1.273808 -0.785310 48.873776 0.92035617E+03 0.25464615E+05 10.744638 9.364236 -0.463749 1.834183 0.997154 33.444532 96.239580 0.619591 0.357289 -1.133316 0.035841 0.021124 -0.029436 0.050963 0.050563 -0.069959 -0.040371 0.058606 0.002613 -0.058876 -0.056236 0.115113 13.932977 13.033430 -1.559088 2.203860 14.832705 1.273196 13.932797 0.112391 164 O 10.533339 6.081426 13.379448 -0.780587 48.697584 0.91639055E+03 0.25326209E+05 10.713149 9.339074 -0.456577 1.836808 0.997177 33.386774 96.002586 0.620952 0.356910 -1.133677 -0.033952 -0.021811 0.028511 0.049409 0.048935 -0.070198 -0.040426 0.056945 -0.001332 -0.057725 -0.056392 0.114117 13.886362 12.993293 -1.548958 2.186983 14.781157 1.263222 13.884638 0.056958 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 12.951128 The total net atomic charge of the unit cell is 0.000004 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= 631752 The rms potential error without charges in kcal/mol is= 5.40539 The rms potential error with partial charges in kcal/mol is= 1.25367 The RRMSE value at monopole order= 0.23193 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.25894 The RRMSE value at monopole order with cloud penetration is= 0.23290 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.45977 The RRMSE value at dipole order= 0.08506 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.46119 The RRMSE value at dipole order with cloud penetration= 0.08532 ****************************************************** 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.