89 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.488100 0.000000 0.000000 }, { 0.000000 13.253900 0.000000 }, { 0.000000 -6.626950 11.478214 }] La 2.474892 6.626950 3.826148 1.843899 La 5.013208 0.000000 7.652066 1.843896 Ni 0.000000 3.313475 5.739107 0.747860 Ni 0.000000 -3.313475 5.739107 0.747864 Ni 0.000000 6.626950 0.000000 0.747705 H 5.351745 5.996727 6.399104 0.136750 H 4.531798 4.800563 6.985641 0.148105 H 6.281767 4.035813 7.828142 0.255278 H 0.496461 5.259148 8.239062 0.137698 H 7.002122 6.364523 7.715655 0.128592 H 5.351745 9.170373 3.085344 0.136756 H 4.531798 10.276411 3.827984 0.148125 H 6.281767 -1.865486 4.069027 0.255257 H 0.496461 11.132613 2.804128 0.137688 H 7.002122 10.126642 2.108548 0.128591 H 5.351745 4.713750 1.993766 0.136676 H 4.531798 4.803876 0.664589 0.147979 H 6.281767 -2.170326 11.059259 0.255232 H 0.496461 3.489089 0.435024 0.137580 H 7.002122 3.389685 1.654011 0.128497 H 2.136355 0.630223 5.079110 0.136750 H 2.956302 1.826387 4.492573 0.148106 H 1.206333 2.591137 3.650072 0.255279 H 6.991639 1.367802 3.239152 0.137698 H 0.485978 0.262427 3.762559 0.128590 H 2.136355 -2.543423 8.392870 0.136756 H 2.956302 -3.649461 7.650230 0.148126 H 1.206333 8.492436 7.409187 0.255256 H 6.991639 -4.505663 8.674086 0.137686 H 0.485978 -3.499692 9.369666 0.128590 H 2.136355 1.913200 9.484448 0.136677 H 2.956302 1.823074 10.813625 0.147980 H 1.206333 8.797276 0.418955 0.255232 H 6.991639 3.137861 11.043190 0.137580 H 0.485978 3.237265 9.824203 0.128498 C 5.066448 4.510302 5.052710 0.674413 C 5.298580 5.029192 6.438130 -0.241517 C -0.011232 5.556035 7.467726 -0.236191 C 0.942003 5.861537 6.325644 0.633971 C 5.066448 8.747574 5.045823 0.674431 C 5.298580 9.687938 3.903741 -0.241507 C -0.011232 10.316173 2.932684 -0.236185 C 0.942003 9.174350 3.239152 0.633953 C 5.066448 6.622974 1.379681 0.674395 C 5.298580 5.163719 1.136343 -0.241467 C -0.011232 4.008642 1.077804 -0.236165 C 0.942003 4.844963 1.913418 0.633960 C 2.421652 2.116648 6.425504 0.674413 C 2.189520 1.597758 5.040084 -0.241517 C 0.011232 1.070915 4.010488 -0.236190 C 6.546097 0.765413 5.152570 0.633970 C 2.421652 -2.120624 6.432391 0.674431 C 2.189520 -3.060988 7.574473 -0.241507 C 0.011232 -3.689223 8.545530 -0.236185 C 6.546097 -2.547400 8.239062 0.633952 C 2.421652 0.003976 10.098533 0.674396 C 2.189520 1.463231 10.341871 -0.241468 C 0.011232 2.618308 10.400410 -0.236165 C 6.546097 1.781987 9.564796 0.633959 N 6.510903 4.521170 7.093995 -0.280399 N 6.510903 10.509945 4.015768 -0.280392 N 6.510903 4.849735 0.368451 -0.280417 N 0.977197 2.105780 4.384219 -0.280399 N 0.977197 -3.882995 7.462446 -0.280391 N 0.977197 1.777215 11.109763 -0.280416 O 4.039830 4.916534 4.473060 -0.628988 O 5.878907 3.689356 4.547209 -0.549445 O 0.827435 5.185522 5.257596 -0.596639 O 1.792651 6.752663 6.442377 -0.569889 O 4.039830 8.042467 4.983841 -0.629024 O 5.878907 8.720271 6.009534 -0.549489 O 0.827435 8.587401 4.358622 -0.596700 O 1.792651 8.829881 2.409048 -0.569844 O 4.039830 6.921849 2.021313 -0.629101 O 5.878907 7.471223 0.921471 -0.549530 O 0.827435 6.107927 1.861996 -0.596678 O 1.792651 4.298306 2.626789 -0.569977 O 3.448270 1.710416 7.005154 -0.628987 O 1.609193 2.937594 6.931005 -0.549445 O 6.660665 1.441428 6.220618 -0.596639 O 5.695449 -0.125713 5.035837 -0.569888 O 3.448270 -1.415517 6.494373 -0.629023 O 1.609193 -2.093321 5.468680 -0.549489 O 6.660665 -1.960451 7.119592 -0.596700 O 5.695449 -2.202931 9.069166 -0.569844 O 3.448270 -0.294899 9.456901 -0.629101 O 1.609193 -0.844273 10.556743 -0.549530 O 6.660665 0.519023 9.616218 -0.596678 O 5.695449 2.328644 8.851425 -0.569977 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 La 2.474892 6.626950 3.826148 1.843899 233.130780 0.68144914E+04 0.28986350E+06 28.689298 25.724829 1.213321 1.953158 0.999968 108.904203 308.702258 0.395406 0.364169 -1.210238 0.041985 -0.000019 -0.000099 0.041985 -0.000014 -0.000176 0.000013 0.049702 -0.049886 -0.016631 -0.016535 0.033166 31.917531 39.853449 0.000230 -0.000272 27.950047 -0.000143 27.949097 0.013691 2 La 5.013208 0.000000 7.652066 1.843896 233.130861 0.68144961E+04 0.28986379E+06 28.689320 25.724850 1.213312 1.953156 0.999968 108.904313 308.702757 0.395405 0.364169 -1.210238 -0.041985 0.000019 0.000098 0.041985 -0.000014 -0.000175 0.000013 0.049702 -0.049887 -0.016631 -0.016535 0.033166 31.917553 39.853472 0.000231 -0.000275 27.950070 -0.000142 27.949119 0.013687 3 Ni 0.000000 3.313475 5.739107 0.747860 73.431198 0.15424300E+04 0.46403445E+05 14.296080 12.780137 0.779207 2.145568 0.992055 45.166720 116.864705 0.512701 0.397097 -1.154997 0.000000 -0.000000 0.000000 0.000000 0.063556 0.067494 -0.063044 -0.051149 -0.184497 -0.142107 0.040819 0.101289 16.145828 16.468171 -2.301234 0.778479 22.309174 -0.398647 9.660141 1.749598 4 Ni 0.000000 -3.313475 5.739107 0.747864 73.428745 0.15423636E+04 0.46401102E+05 14.295981 12.780021 0.779083 2.145528 0.992056 45.166794 116.865741 0.512692 0.397107 -1.154985 -0.000000 0.000000 -0.000000 0.000000 0.026704 -0.088790 0.082533 -0.017333 -0.083155 -0.142113 0.040844 0.101269 16.145755 16.468305 1.824962 1.603672 13.167614 5.676462 18.801346 1.749454 5 Ni 0.000000 6.626950 0.000000 0.747705 73.429320 0.15423955E+04 0.46402675E+05 14.296482 12.780510 0.779034 2.145481 0.992058 45.168915 116.875054 0.512657 0.397129 -1.154960 -0.000000 -0.000000 -0.000000 0.000000 -0.090244 0.021287 -0.019544 0.091861 0.244336 -0.142123 0.040818 0.101305 16.146250 16.468680 0.476410 -2.382384 12.477560 -5.277980 19.492509 1.749728 6 H 5.351745 5.996727 6.399104 0.136750 1.056257 0.82509348E+01 0.82353061E+02 1.767811 1.717564 -1.294979 2.268450 0.994168 3.729154 10.834640 0.457694 1.340769 -0.694559 0.007063 0.027482 -0.000222 0.028376 0.001247 -0.000171 -0.003615 0.001494 0.002550 -0.004098 0.000273 0.003826 1.789434 1.526935 0.051605 0.076227 2.434084 -0.121201 1.407282 0.000411 7 H 4.531798 4.800563 6.985641 0.148105 1.028486 0.78541871E+01 0.76487954E+02 1.683954 1.638852 -0.745747 2.544467 0.999536 3.242966 8.940870 0.490462 1.282358 -0.711016 -0.022710 -0.010911 0.021229 0.032946 0.002095 -0.002691 -0.004272 0.011963 0.010073 -0.009219 0.001389 0.007830 1.699726 2.053329 0.222020 -0.306117 1.482302 -0.174549 1.563545 0.000470 8 H 6.281767 4.035813 7.828142 0.255278 0.681182 0.45237548E+01 0.39294835E+02 1.384746 1.323872 -0.982039 2.478582 0.999142 2.994700 8.422258 0.485340 1.452861 -0.673102 -0.011236 -0.013083 0.026477 0.031599 0.004286 0.009933 -0.001016 0.014208 -0.002010 -0.010474 -0.004068 0.014542 1.431044 1.212916 0.096395 -0.043011 1.546140 -0.421350 1.534076 0.000526 9 H 0.496461 5.259148 8.239062 0.137698 1.111381 0.84592036E+01 0.83142333E+02 1.702482 1.643829 -0.868617 2.473729 0.998678 3.275544 8.799785 0.520233 1.197885 -0.730019 0.016877 -0.012653 0.021622 0.030207 0.005584 0.008437 -0.002647 0.006055 -0.003018 -0.011143 0.000455 0.010688 1.718179 1.593664 -0.139139 0.322532 1.637692 -0.304996 1.923181 -0.000018 10 H 7.002122 6.364523 7.715655 0.128592 1.034132 0.77295475E+01 0.74769967E+02 1.656152 1.596364 -0.782612 2.504466 0.999201 3.354849 9.136722 0.512144 1.236348 -0.719496 -0.020764 0.019654 0.003937 0.028860 0.002078 -0.005398 0.002796 0.002690 -0.026107 -0.011272 0.003494 0.007778 1.682302 1.519289 -0.259209 -0.031794 2.161065 0.171297 1.366553 0.000765 11 H 5.351745 9.170373 3.085344 0.136756 1.056144 0.82498683E+01 0.82340380E+02 1.767756 1.717513 -1.295054 2.268447 0.994168 3.728955 10.834196 0.457674 1.340863 -0.694541 0.007060 -0.013935 -0.023698 0.028383 -0.000771 -0.000993 0.000929 -0.003147 -0.011384 -0.004095 0.000274 0.003821 1.789378 1.526890 0.040208 -0.082803 1.768889 0.505195 2.072354 0.000409 12 H 4.531798 10.276411 3.827984 0.148125 1.028487 0.78541606E+01 0.76487248E+02 1.683910 1.638811 -0.745644 2.544502 0.999537 3.242953 8.940662 0.490487 1.282299 -0.711028 -0.022706 0.023829 -0.001171 0.032936 -0.003375 -0.000468 -0.002638 0.000001 -0.025810 -0.009218 0.001392 0.007826 1.699680 2.053270 -0.376101 -0.039213 1.694353 0.052092 1.351418 0.000470 13 H 6.281767 -1.865486 4.069027 0.255257 0.681241 0.45242109E+01 0.39299483E+02 1.384777 1.323899 -0.981990 2.478584 0.999142 2.994790 8.422371 0.485360 1.452774 -0.673117 -0.011235 0.029472 -0.001906 0.031599 0.006457 -0.008678 -0.002131 0.008746 -0.018374 -0.010475 -0.004063 0.014539 1.431077 1.212940 -0.085454 -0.061978 1.902043 0.215909 1.178249 0.000525 14 H 0.496461 11.132613 2.804128 0.137688 1.111464 0.84599645E+01 0.83151102E+02 1.702502 1.643849 -0.868573 2.473718 0.998677 3.275697 8.800064 0.520259 1.197807 -0.730036 0.016876 0.025039 0.000142 0.030196 0.004516 -0.009058 0.000666 0.002623 -0.013307 -0.011146 0.000454 0.010691 1.718198 1.593684 0.348896 -0.040769 2.115963 0.028877 1.444948 -0.000019 15 H 7.002122 10.126642 2.108548 0.128591 1.034060 0.77289121E+01 0.74762909E+02 1.656147 1.596357 -0.782681 2.504465 0.999201 3.354741 9.136622 0.512112 1.236440 -0.719477 -0.020764 -0.006426 -0.019001 0.028870 -0.005712 0.000899 0.003674 0.013896 0.007511 -0.011274 0.003497 0.007777 1.682299 1.519282 0.102070 0.240378 1.416828 0.258387 2.110786 0.000763 16 H 5.351745 4.713750 1.993766 0.136676 1.056289 0.82512704E+01 0.82357770E+02 1.767915 1.717656 -1.294878 2.268491 0.994168 3.729265 10.835276 0.457657 1.340858 -0.694543 0.007058 -0.013554 0.023912 0.028378 -0.000478 0.001161 0.002674 0.003114 0.007402 -0.004095 0.000275 0.003820 1.789542 1.527012 -0.091831 0.006586 1.559098 -0.384061 2.282517 0.000408 17 H 4.531798 4.803876 0.664589 0.147979 1.028579 0.78550847E+01 0.76499173E+02 1.684113 1.638996 -0.745809 2.544434 0.999536 3.243119 8.941548 0.490415 1.282438 -0.711002 -0.022717 -0.012925 -0.020060 0.032947 0.001279 0.003158 0.006904 0.007411 -0.003616 -0.009220 0.001394 0.007826 1.699891 2.053560 0.154123 0.345399 1.392180 0.122475 1.653932 0.000467 18 H 6.281767 -2.170326 11.059259 0.255232 0.681228 0.45241463E+01 0.39299060E+02 1.384810 1.323930 -0.982002 2.478586 0.999142 2.994821 8.422668 0.485328 1.452863 -0.673102 -0.011238 -0.016384 -0.024574 0.031601 -0.010748 -0.001250 0.003153 0.010518 -0.013070 -0.010483 -0.004059 0.014542 1.431111 1.212966 -0.010949 0.104998 1.172238 0.205462 1.908129 0.000522 19 H 0.496461 3.489089 0.435024 0.137580 1.111693 0.84622406E+01 0.83180022E+02 1.702847 1.644163 -0.868789 2.473615 0.998676 3.276057 8.801708 0.520160 1.197941 -0.730007 0.016881 -0.012390 -0.021765 0.030202 -0.010097 0.000617 0.001982 0.007217 0.000459 -0.011145 0.000460 0.010685 1.718553 1.593998 -0.209823 -0.281867 1.588000 0.276215 1.973663 -0.000021 20 H 7.002122 3.389685 1.654011 0.128497 1.034330 0.77314519E+01 0.74793573E+02 1.656430 1.596614 -0.782737 2.504385 0.999200 3.355257 9.138381 0.512074 1.236432 -0.719478 -0.020768 -0.013233 0.015054 0.028862 0.003635 0.004495 -0.006473 0.009053 -0.007024 -0.011275 0.003498 0.007777 1.682592 1.519534 0.157186 -0.208651 1.713817 -0.429805 1.814426 0.000763 21 H 2.136355 0.630223 5.079110 0.136750 1.056255 0.82509201E+01 0.82352885E+02 1.767810 1.717563 -1.294978 2.268450 0.994168 3.729151 10.834632 0.457694 1.340770 -0.694558 -0.007063 -0.027482 0.000222 0.028376 0.001247 -0.000171 -0.003615 0.001494 0.002550 -0.004098 0.000273 0.003826 1.789433 1.526935 0.051605 0.076227 2.434082 -0.121201 1.407282 0.000411 22 H 2.956302 1.826387 4.492573 0.148106 1.028485 0.78541805E+01 0.76487871E+02 1.683952 1.638851 -0.745747 2.544467 0.999536 3.242965 8.940865 0.490462 1.282357 -0.711016 0.022710 0.010911 -0.021229 0.032946 0.002095 -0.002691 -0.004272 0.011963 0.010073 -0.009219 0.001389 0.007830 1.699724 2.053328 0.222019 -0.306117 1.482301 -0.174549 1.563544 0.000470 23 H 1.206333 2.591137 3.650072 0.255279 0.681182 0.45237521E+01 0.39294807E+02 1.384746 1.323871 -0.982038 2.478582 0.999142 2.994699 8.422255 0.485340 1.452860 -0.673102 0.011236 0.013083 -0.026477 0.031598 0.004286 0.009933 -0.001016 0.014208 -0.002010 -0.010474 -0.004068 0.014542 1.431044 1.212916 0.096395 -0.043011 1.546140 -0.421349 1.534075 0.000526 24 H 6.991639 1.367802 3.239152 0.137698 1.111380 0.84591977E+01 0.83142257E+02 1.702481 1.643828 -0.868616 2.473729 0.998678 3.275543 8.799780 0.520234 1.197885 -0.730019 -0.016877 0.012653 -0.021622 0.030207 0.005584 0.008437 -0.002647 0.006055 -0.003018 -0.011143 0.000455 0.010688 1.718178 1.593664 -0.139139 0.322531 1.637691 -0.304996 1.923180 -0.000018 25 H 0.485978 0.262427 3.762559 0.128590 1.034134 0.77295692E+01 0.74770231E+02 1.656155 1.596366 -0.782614 2.504465 0.999201 3.354853 9.136737 0.512143 1.236349 -0.719496 0.020764 -0.019654 -0.003937 0.028860 0.002078 -0.005398 0.002796 0.002690 -0.026107 -0.011272 0.003493 0.007778 1.682305 1.519291 -0.259210 -0.031794 2.161070 0.171297 1.366555 0.000765 26 H 2.136355 -2.543423 8.392870 0.136756 1.056143 0.82498643E+01 0.82340328E+02 1.767756 1.717513 -1.295054 2.268447 0.994168 3.728954 10.834192 0.457674 1.340863 -0.694541 -0.007060 0.013935 0.023698 0.028383 -0.000771 -0.000993 0.000929 -0.003147 -0.011384 -0.004095 0.000274 0.003821 1.789377 1.526889 0.040209 -0.082803 1.768888 0.505195 2.072354 0.000409 27 H 2.956302 -3.649461 7.650230 0.148126 1.028486 0.78541498E+01 0.76487118E+02 1.683908 1.638810 -0.745643 2.544502 0.999537 3.242951 8.940655 0.490487 1.282299 -0.711028 0.022706 -0.023829 0.001171 0.032936 -0.003375 -0.000468 -0.002638 0.000001 -0.025809 -0.009218 0.001392 0.007826 1.699679 2.053269 -0.376101 -0.039213 1.694351 0.052092 1.351417 0.000470 28 H 1.206333 8.492436 7.409187 0.255256 0.681241 0.45242159E+01 0.39299540E+02 1.384779 1.323900 -0.981992 2.478583 0.999142 2.994792 8.422380 0.485360 1.452775 -0.673117 0.011235 -0.029472 0.001906 0.031599 0.006457 -0.008678 -0.002131 0.008746 -0.018374 -0.010475 -0.004063 0.014539 1.431079 1.212941 -0.085454 -0.061978 1.902045 0.215909 1.178250 0.000525 29 H 6.991639 -4.505663 8.674086 0.137686 1.111468 0.84600071E+01 0.83151630E+02 1.702507 1.643854 -0.868578 2.473716 0.998677 3.275704 8.800090 0.520258 1.197808 -0.730036 -0.016876 -0.025039 -0.000142 0.030196 0.004516 -0.009058 0.000666 0.002623 -0.013307 -0.011146 0.000454 0.010691 1.718204 1.593689 0.348898 -0.040769 2.115971 0.028877 1.444952 -0.000019 30 H 0.485978 -3.499692 9.369666 0.128590 1.034060 0.77289168E+01 0.74762959E+02 1.656147 1.596357 -0.782680 2.504465 0.999201 3.354742 9.136622 0.512112 1.236440 -0.719477 0.020764 0.006426 0.019001 0.028870 -0.005712 0.000899 0.003674 0.013896 0.007511 -0.011275 0.003497 0.007777 1.682299 1.519282 0.102070 0.240378 1.416828 0.258388 2.110786 0.000763 31 H 2.136355 1.913200 9.484448 0.136677 1.056287 0.82512560E+01 0.82357595E+02 1.767913 1.717654 -1.294877 2.268492 0.994168 3.729262 10.835267 0.457657 1.340858 -0.694543 -0.007058 0.013554 -0.023912 0.028378 -0.000478 0.001161 0.002674 0.003114 0.007402 -0.004095 0.000275 0.003820 1.789541 1.527011 -0.091831 0.006586 1.559097 -0.384060 2.282515 0.000408 32 H 2.956302 1.823074 10.813625 0.147980 1.028578 0.78550768E+01 0.76499069E+02 1.684111 1.638995 -0.745808 2.544435 0.999536 3.243118 8.941541 0.490416 1.282437 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1.596613 -0.782736 2.504386 0.999200 3.355255 9.138375 0.512074 1.236432 -0.719478 0.020768 0.013233 -0.015054 0.028862 0.003635 0.004495 -0.006473 0.009053 -0.007023 -0.011275 0.003498 0.007777 1.682591 1.519533 0.157186 -0.208650 1.713816 -0.429804 1.814425 0.000763 36 C 5.066448 4.510302 5.052710 0.674413 19.669259 0.22758903E+03 0.46116342E+04 6.772978 5.424093 0.056798 2.097177 0.999641 21.154160 58.943020 0.623546 0.484768 -1.011112 -0.020099 -0.019286 -0.052151 0.059124 0.074323 -0.030146 -0.040644 -0.044179 -0.059165 -0.067676 -0.039845 0.107522 7.478625 9.359000 -2.804634 1.993615 6.044688 0.132041 7.032187 -0.000404 37 C 5.298580 5.029192 6.438130 -0.241517 24.966465 0.40595860E+03 0.94302490E+04 7.457602 6.686995 -0.149698 1.956703 0.996540 29.254506 85.012533 0.638342 0.413058 -1.060900 0.094971 -0.043836 0.055612 0.118464 -0.004894 0.023305 -0.034799 0.052019 -0.078523 -0.057371 0.006331 0.051040 7.829837 9.058277 -0.342945 1.855535 6.934393 -0.392245 7.496842 0.000477 38 C -0.011232 5.556035 7.467726 -0.236191 25.792526 0.40564614E+03 0.93934044E+04 7.551964 6.643350 0.062509 2.015344 0.998429 29.221351 83.969103 0.648294 0.407998 -1.067321 -0.075990 -0.074208 -0.029519 0.110239 0.037206 0.035027 0.005232 0.012886 -0.070487 -0.048269 -0.012563 0.060832 8.030597 8.233246 1.640819 -0.571181 8.886429 -0.408234 6.972117 -0.000566 39 C 0.942003 5.861537 6.325644 0.633971 20.102485 0.24471255E+03 0.50608751E+04 6.939672 5.651333 -0.039814 2.055339 0.999738 22.065067 62.575933 0.605146 0.489414 -1.006407 0.016104 -0.001674 -0.033148 0.036891 -0.069232 0.043199 -0.032040 0.000731 -0.108092 -0.061159 -0.045934 0.107093 7.671492 7.568395 3.367180 -1.461425 8.881789 0.438275 6.564293 0.001817 40 C 5.066448 8.747574 5.045823 0.674431 19.669279 0.22758839E+03 0.46116332E+04 6.773058 5.424138 0.056640 2.097124 0.999641 21.154329 58.944204 0.623532 0.484778 -1.011103 -0.020099 -0.035514 0.042766 0.059111 -0.063267 -0.049281 0.042721 -0.040597 -0.048498 -0.067651 -0.039877 0.107528 7.478730 9.359171 3.128928 1.432085 6.671062 -0.493602 6.405955 -0.000411 41 C 5.298580 9.687938 3.903741 -0.241507 24.965777 0.40594452E+03 0.94298318E+04 7.457470 6.686889 -0.149736 1.956707 0.996538 29.253731 85.009626 0.638346 0.413060 -1.060900 0.094967 0.070069 0.010147 0.118454 0.022644 -0.007400 0.023122 0.031852 -0.139101 -0.057356 0.006297 0.051059 7.829693 9.058091 1.778373 -0.630777 7.695781 -0.047457 6.735207 0.000460 42 C -0.011232 10.316173 2.932684 -0.236185 25.792414 0.40564417E+03 0.93933494E+04 7.551953 6.643343 0.062477 2.015336 0.998429 29.221265 83.968874 0.648293 0.407999 -1.067320 -0.075986 0.011524 0.079015 0.110227 0.011739 -0.049752 0.009859 0.039020 0.007951 -0.048287 -0.012565 0.060851 8.030580 8.233208 -1.315043 -1.135390 7.804191 1.033039 8.054343 -0.000579 43 C 0.942003 9.174350 3.239152 0.633953 20.102400 0.24471163E+03 0.50608515E+04 6.939650 5.651322 -0.039894 2.055315 0.999738 22.065042 62.575848 0.605146 0.489415 -1.006407 0.016075 -0.027881 0.018028 0.036889 0.072020 0.038363 0.039265 0.013233 -0.070510 -0.061156 -0.045929 0.107085 7.671453 7.568314 -2.949154 -2.185328 6.764044 0.784343 8.682003 0.001807 44 C 5.066448 6.622974 1.379681 0.674395 19.668919 0.22758508E+03 0.46115415E+04 6.772966 5.424095 0.056594 2.097108 0.999640 21.154026 58.942879 0.623536 0.484777 -1.011105 -0.020138 0.054805 0.009339 0.059130 -0.011054 0.079440 -0.002075 0.029831 0.162686 -0.067654 -0.039878 0.107532 7.478598 9.358934 -0.324192 -3.425663 6.899674 0.361565 6.177186 -0.000412 45 C 5.298580 5.163719 1.136343 -0.241467 24.964087 0.40590799E+03 0.94287751E+04 7.457089 6.686527 -0.149655 1.956745 0.996540 29.252615 85.005564 0.638372 0.413052 -1.060904 0.094956 -0.026239 -0.065770 0.118452 -0.017747 -0.015908 0.011630 0.092138 0.041678 -0.057383 0.006313 0.051070 7.829290 9.057581 -1.435273 -1.224490 7.016054 0.439578 7.414234 0.000460 46 C -0.011232 4.008642 1.077804 -0.236165 25.791694 0.40562731E+03 0.93929006E+04 7.551818 6.643177 0.062422 2.015317 0.998430 29.221379 83.970085 0.648303 0.407996 -1.067317 -0.075978 0.062679 -0.049505 0.110236 -0.048936 0.014690 -0.015101 0.029994 -0.019285 -0.048277 -0.012556 0.060832 8.030447 8.233017 -0.325744 1.706295 7.097061 -0.624796 8.761264 -0.000578 47 C 0.942003 4.844963 1.913418 0.633960 20.101771 0.24470194E+03 0.50606090E+04 6.939587 5.651269 -0.039895 2.055323 0.999738 22.064578 62.574593 0.605139 0.489425 -1.006400 0.016134 0.029545 0.015096 0.036893 -0.002800 -0.081568 -0.007235 0.068766 0.095896 -0.061176 -0.045931 0.107107 7.671385 7.568230 -0.417935 3.646686 7.523201 -1.222595 7.922722 0.001813 48 C 2.421652 2.116648 6.425504 0.674413 19.669247 0.22758888E+03 0.46116301E+04 6.772975 5.424091 0.056801 2.097178 0.999641 21.154148 58.942975 0.623546 0.484768 -1.011112 0.020099 0.019286 0.052151 0.059124 0.074323 -0.030146 -0.040644 -0.044179 -0.059165 -0.067676 -0.039846 0.107522 7.478622 9.358995 -2.804633 1.993614 6.044685 0.132041 7.032184 -0.000404 49 C 2.189520 1.597758 5.040084 -0.241517 24.966467 0.40595868E+03 0.94302512E+04 7.457603 6.686996 -0.149698 1.956703 0.996540 29.254505 85.012528 0.638342 0.413059 -1.060900 -0.094971 0.043836 -0.055612 0.118464 -0.004894 0.023305 -0.034799 0.052019 -0.078523 -0.057372 0.006331 0.051041 7.829838 9.058277 -0.342945 1.855535 6.934393 -0.392245 7.496842 0.000477 50 C 0.011232 1.070915 4.010488 -0.236190 25.792510 0.40564580E+03 0.93933942E+04 7.551960 6.643346 0.062509 2.015344 0.998429 29.221339 83.969051 0.648295 0.407998 -1.067321 0.075990 0.074208 0.029519 0.110239 0.037206 0.035027 0.005232 0.012886 -0.070487 -0.048269 -0.012563 0.060832 8.030593 8.233240 1.640815 -0.571180 8.886425 -0.408233 6.972112 -0.000565 51 C 6.546097 0.765413 5.152570 0.633970 20.102479 0.24471247E+03 0.50608727E+04 6.939671 5.651332 -0.039812 2.055340 0.999738 22.065059 62.575898 0.605146 0.489414 -1.006407 -0.016104 0.001674 0.033148 0.036891 -0.069232 0.043199 -0.032040 0.000731 -0.108092 -0.061159 -0.045934 0.107093 7.671490 7.568392 3.367178 -1.461425 8.881786 0.438276 6.564291 0.001816 52 C 2.421652 -2.120624 6.432391 0.674431 19.669274 0.22758832E+03 0.46116311E+04 6.773056 5.424137 0.056641 2.097124 0.999641 21.154322 58.944174 0.623532 0.484778 -1.011103 0.020099 0.035514 -0.042766 0.059111 -0.063267 -0.049281 0.042721 -0.040597 -0.048498 -0.067651 -0.039877 0.107528 7.478727 9.359169 3.128927 1.432085 6.671060 -0.493602 6.405953 -0.000411 53 C 2.189520 -3.060988 7.574473 -0.241507 24.965780 0.40594460E+03 0.94298342E+04 7.457472 6.686890 -0.149736 1.956707 0.996538 29.253731 85.009629 0.638346 0.413060 -1.060900 -0.094967 -0.070069 -0.010147 0.118454 0.022644 -0.007400 0.023122 0.031852 -0.139101 -0.057356 0.006297 0.051059 7.829695 9.058093 1.778374 -0.630777 7.695783 -0.047457 6.735208 0.000460 54 C 0.011232 -3.689223 8.545530 -0.236185 25.792390 0.40564366E+03 0.93933345E+04 7.551947 6.643338 0.062478 2.015337 0.998429 29.221251 83.968818 0.648294 0.407999 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0.94287870E+04 7.457094 6.686532 -0.149655 1.956745 0.996540 29.252628 85.005616 0.638371 0.413052 -1.060904 -0.094956 0.026238 0.065770 0.118452 -0.017747 -0.015908 0.011630 0.092139 0.041678 -0.057383 0.006313 0.051070 7.829295 9.057588 -1.435275 -1.224493 7.016059 0.439579 7.414238 0.000460 58 C 0.011232 2.618308 10.400410 -0.236165 25.791704 0.40562752E+03 0.93929069E+04 7.551821 6.643179 0.062422 2.015317 0.998430 29.221387 83.970119 0.648303 0.407996 -1.067317 0.075978 -0.062679 0.049505 0.110236 -0.048936 0.014690 -0.015100 0.029994 -0.019285 -0.048277 -0.012556 0.060832 8.030450 8.233020 -0.325745 1.706297 7.097064 -0.624796 8.761267 -0.000579 59 C 6.546097 1.781987 9.564796 0.633959 20.101768 0.24470189E+03 0.50606077E+04 6.939587 5.651269 -0.039895 2.055323 0.999738 22.064575 62.574584 0.605139 0.489425 -1.006400 -0.016134 -0.029545 -0.015096 0.036893 -0.002800 -0.081568 -0.007235 0.068766 0.095896 -0.061176 -0.045931 0.107107 7.671385 7.568230 -0.417935 3.646686 7.523201 -1.222595 7.922722 0.001813 60 N 6.510903 4.521170 7.093995 -0.280399 30.898483 0.49699770E+03 0.11989396E+05 8.457837 7.335134 -0.424992 1.890149 0.998915 28.478141 80.875937 0.625418 0.405969 -1.079247 -0.048829 0.164291 -0.002719 0.171415 0.059416 0.071784 -0.038804 0.086249 -0.101261 -0.117768 0.008873 0.108896 9.248149 10.845634 1.007338 1.590729 9.378466 -1.332083 7.520347 0.039371 61 N 6.510903 10.509945 4.015768 -0.280392 30.898286 0.49699271E+03 0.11989217E+05 8.457705 7.335025 -0.424845 1.890191 0.998916 28.478025 80.874769 0.625433 0.405961 -1.079255 -0.048829 -0.084507 -0.140920 0.171418 0.032451 -0.087338 0.022657 0.058246 -0.185196 -0.117765 0.008888 0.108876 9.248002 10.845445 0.873898 -1.667749 9.138354 1.470598 7.760206 0.039369 62 N 6.510903 4.849735 0.368451 -0.280417 30.898397 0.49699736E+03 0.11989336E+05 8.457637 7.334981 -0.424747 1.890228 0.998916 28.478083 80.874484 0.625446 0.405952 -1.079262 -0.048831 -0.079779 0.143633 0.171405 -0.091882 0.015579 0.016159 0.125499 0.016499 -0.117791 0.008893 0.108898 9.247914 10.845352 -1.881285 0.077055 6.831161 -0.138601 10.067230 0.039339 63 N 0.977197 2.105780 4.384219 -0.280399 30.898490 0.49699786E+03 0.11989401E+05 8.457837 7.335135 -0.424991 1.890149 0.998915 28.478144 80.875940 0.625418 0.405969 -1.079247 0.048829 -0.164291 0.002719 0.171415 0.059416 0.071784 -0.038804 0.086249 -0.101261 -0.117768 0.008873 0.108896 9.248149 10.845633 1.007338 1.590729 9.378467 -1.332083 7.520347 0.039371 64 N 0.977197 -3.882995 7.462446 -0.280391 30.898280 0.49699259E+03 0.11989213E+05 8.457703 7.335023 -0.424844 1.890191 0.998916 28.478021 80.874748 0.625433 0.405961 -1.079255 0.048829 0.084507 0.140920 0.171418 0.032451 -0.087338 0.022657 0.058246 -0.185196 -0.117765 0.008889 0.108876 9.247999 10.845441 0.873898 -1.667749 9.138352 1.470597 7.760204 0.039369 65 N 0.977197 1.777215 11.109763 -0.280416 30.898392 0.49699723E+03 0.11989332E+05 8.457636 7.334980 -0.424746 1.890228 0.998916 28.478081 80.874478 0.625446 0.405952 -1.079262 0.048831 0.079779 -0.143633 0.171405 -0.091882 0.015580 0.016160 0.125499 0.016499 -0.117791 0.008893 0.108898 9.247914 10.845351 -1.881285 0.077055 6.831161 -0.138601 10.067229 0.039339 66 O 4.039830 4.916534 4.473060 -0.628988 43.151926 0.62090500E+03 0.15438258E+05 9.703283 7.705458 0.298749 2.142671 0.994626 28.294684 75.079948 0.686958 0.358594 -1.141907 0.038845 -0.063485 0.011396 0.075294 0.025093 0.011660 -0.048472 0.040264 -0.147717 -0.081961 0.023642 0.058319 11.205619 15.949506 -4.280135 4.782529 8.620026 -2.775673 9.047324 0.003342 67 O 5.878907 3.689356 4.547209 -0.549445 32.287597 0.51753281E+03 0.12283682E+05 7.915405 6.968496 0.717712 2.288974 0.997964 27.002292 69.789042 0.733405 0.351861 -1.148416 -0.006080 0.006999 0.013661 0.016510 -0.022316 -0.036154 -0.028095 0.000497 -0.216221 -0.091835 0.033064 0.058770 8.512916 10.571394 -4.051315 -0.002832 8.747776 -0.012897 6.219579 0.038203 68 O 0.827435 5.185522 5.257596 -0.596639 35.827130 0.64245262E+03 0.16158760E+05 8.626483 7.892812 0.120940 2.081864 0.995611 28.566024 76.980174 0.669708 0.363625 -1.134562 -0.023585 -0.017510 0.024951 0.038541 -0.038480 0.032048 0.032785 -0.035619 0.042050 -0.072681 0.027108 0.045573 9.111426 7.257386 2.337366 -0.592213 10.882226 1.219142 9.194667 0.030761 69 O 1.792651 6.752663 6.442377 -0.569889 33.461839 0.49491170E+03 0.11646561E+05 8.219924 6.872088 0.470613 2.217300 0.994416 27.134567 70.428146 0.727370 0.357833 -1.140617 -0.005192 0.012819 0.008698 0.016339 0.007413 0.032259 -0.021369 -0.046293 -0.259659 -0.098637 0.029079 0.069558 9.236049 9.398296 4.131824 -0.405588 12.678244 0.636084 5.631606 0.005687 70 O 4.039830 8.042467 4.983841 -0.629024 43.154188 0.62093712E+03 0.15439260E+05 9.703605 7.705640 0.298881 2.142696 0.994628 28.295381 75.082365 0.686952 0.358592 -1.141908 0.038838 0.041649 0.049208 0.075263 -0.002464 -0.027554 0.047521 0.038587 -0.152817 -0.081984 0.023646 0.058337 11.206058 15.950210 6.282254 1.315483 11.344806 1.202868 6.323159 0.003335 71 O 5.878907 8.720271 6.009534 -0.549489 32.290565 0.51759235E+03 0.12285469E+05 7.915911 6.968909 0.717658 2.288927 0.997965 27.003676 69.794061 0.733380 0.351863 -1.148413 -0.006069 0.008388 -0.012915 0.016553 -0.020161 0.037414 0.060779 0.057079 -0.046509 -0.091868 0.033079 0.058789 8.513494 10.572204 2.023466 3.510214 6.863262 1.101341 8.105017 0.038191 72 O 0.827435 8.587401 4.358622 -0.596700 35.828460 0.64248366E+03 0.16159727E+05 8.626659 7.892969 0.121094 2.081900 0.995612 28.566753 76.982463 0.669706 0.363622 -1.134565 -0.023589 0.030378 0.002658 0.038553 0.046988 0.017314 -0.017775 -0.009638 0.120003 -0.072678 0.027103 0.045575 9.111611 7.257520 -1.681598 -1.728088 8.560971 0.121128 11.516341 0.030744 73 O 1.792651 8.829881 2.409048 -0.569844 33.460859 0.49489192E+03 0.11646006E+05 8.219907 6.872071 0.470362 2.217246 0.994414 27.133580 70.425836 0.727350 0.357846 -1.140605 -0.005187 0.001091 -0.015501 0.016383 0.024220 -0.022567 0.076916 0.049950 0.029046 -0.098634 0.029081 0.069553 9.236024 9.398232 -2.417093 -3.375475 6.842310 2.733253 11.467530 0.005682 74 O 4.039830 6.921849 2.021313 -0.629101 43.153000 0.62093093E+03 0.15439016E+05 9.703289 7.705500 0.299205 2.142796 0.994625 28.295565 75.081809 0.686974 0.358583 -1.141919 0.038819 0.021814 -0.060795 0.075358 -0.022632 0.015917 0.000978 0.122550 0.099080 -0.081960 0.023626 0.058334 11.205595 15.949373 -2.001772 -6.097897 6.536707 1.572912 11.130707 0.003327 75 O 5.878907 7.471223 0.921471 -0.549530 32.289686 0.51757569E+03 0.12284963E+05 7.915737 6.968774 0.717787 2.288971 0.997966 27.003359 69.792709 0.733392 0.351860 -1.148416 -0.006091 -0.015361 -0.000850 0.016547 0.042479 -0.001230 -0.032692 0.105764 0.099487 -0.091877 0.033094 0.058783 8.513280 10.571889 2.028180 -3.507340 6.840695 -1.088368 8.127256 0.038159 76 O 0.827435 6.107927 1.861996 -0.596678 35.826523 0.64243909E+03 0.16158289E+05 8.626275 7.892635 0.121238 2.081951 0.995615 28.565909 76.978858 0.669729 0.363616 -1.134572 -0.023558 -0.012873 -0.027691 0.038568 -0.008501 -0.049347 -0.014999 -0.066381 -0.050437 -0.072671 0.027106 0.045565 9.111177 7.257079 -0.655823 2.320121 10.672263 -1.340273 9.404191 0.030714 77 O 1.792651 4.298306 2.626789 -0.569977 33.463651 0.49494583E+03 0.11647582E+05 8.220290 6.872392 0.470687 2.217318 0.994417 27.135070 70.430454 0.727342 0.357840 -1.140610 -0.005155 -0.013942 0.006679 0.016296 -0.031639 -0.009717 -0.055563 0.086965 0.140012 -0.098643 0.029093 0.069550 9.236463 9.398710 -1.714755 3.781264 7.944425 -3.369503 10.366253 0.005681 78 O 3.448270 1.710416 7.005154 -0.628987 43.151834 0.62090343E+03 0.15438209E+05 9.703271 7.705449 0.298745 2.142671 0.994626 28.294646 75.079825 0.686958 0.358594 -1.141907 -0.038845 0.063485 -0.011396 0.075293 0.025093 0.011660 -0.048472 0.040264 -0.147717 -0.081961 0.023642 0.058319 11.205604 15.949484 -4.280128 4.782522 8.620015 -2.775669 9.047313 0.003343 79 O 1.609193 2.937594 6.931005 -0.549445 32.287576 0.51753245E+03 0.12283672E+05 7.915402 6.968494 0.717712 2.288975 0.997964 27.002282 69.789009 0.733405 0.351861 -1.148416 0.006080 -0.007000 -0.013660 0.016510 -0.022316 -0.036154 -0.028095 0.000497 -0.216221 -0.091835 0.033065 0.058770 8.512912 10.571388 -4.051312 -0.002833 8.747773 -0.012897 6.219577 0.038203 80 O 6.660665 1.441428 6.220618 -0.596639 35.827096 0.64245184E+03 0.16158735E+05 8.626478 7.892807 0.120940 2.081865 0.995611 28.566007 76.980113 0.669708 0.363625 -1.134562 0.023585 0.017510 -0.024951 0.038540 -0.038480 0.032048 0.032785 -0.035619 0.042050 -0.072682 0.027109 0.045573 9.111421 7.257381 2.337364 -0.592212 10.882219 1.219141 9.194662 0.030761 81 O 5.695449 -0.125713 5.035837 -0.569888 33.461807 0.49491114E+03 0.11646544E+05 8.219919 6.872085 0.470611 2.217299 0.994416 27.134550 70.428094 0.727370 0.357834 -1.140617 0.005191 -0.012819 -0.008698 0.016338 0.007413 0.032259 -0.021369 -0.046292 -0.259659 -0.098637 0.029079 0.069558 9.236043 9.398290 4.131822 -0.405588 12.678236 0.636083 5.631603 0.005687 82 O 3.448270 -1.415517 6.494373 -0.629023 43.154131 0.62093616E+03 0.15439230E+05 9.703597 7.705634 0.298880 2.142696 0.994628 28.295360 75.082291 0.686952 0.358592 -1.141908 -0.038838 -0.041649 -0.049208 0.075263 -0.002464 -0.027554 0.047520 0.038587 -0.152817 -0.081983 0.023646 0.058337 11.206048 15.950194 6.282247 1.315481 11.344795 1.202867 6.323154 0.003335 83 O 1.609193 -2.093321 5.468680 -0.549489 32.290543 0.51759194E+03 0.12285457E+05 7.915907 6.968906 0.717659 2.288927 0.997965 27.003667 69.794027 0.733380 0.351863 -1.148413 0.006069 -0.008388 0.012915 0.016553 -0.020161 0.037414 0.060779 0.057079 -0.046509 -0.091868 0.033079 0.058789 8.513490 10.572198 2.023464 3.510211 6.863259 1.101339 8.105013 0.038191 84 O 6.660665 -1.960451 7.119592 -0.596700 35.828448 0.64248335E+03 0.16159718E+05 8.626657 7.892967 0.121095 2.081901 0.995612 28.566747 76.982440 0.669706 0.363622 -1.134565 0.023589 -0.030378 -0.002657 0.038553 0.046988 0.017314 -0.017775 -0.009638 0.120002 -0.072678 0.027103 0.045575 9.111608 7.257517 -1.681597 -1.728087 8.560969 0.121128 11.516339 0.030744 85 O 5.695449 -2.202931 9.069166 -0.569844 33.460857 0.49489191E+03 0.11646005E+05 8.219908 6.872072 0.470360 2.217245 0.994414 27.133577 70.425832 0.727350 0.357846 -1.140605 0.005187 -0.001091 0.015501 0.016382 0.024220 -0.022567 0.076916 0.049950 0.029046 -0.098634 0.029081 0.069553 9.236025 9.398231 -2.417093 -3.375475 6.842311 2.733254 11.467531 0.005683 86 O 3.448270 -0.294899 9.456901 -0.629101 43.152996 0.62093083E+03 0.15439013E+05 9.703288 7.705499 0.299207 2.142796 0.994625 28.295564 75.081802 0.686974 0.358583 -1.141919 -0.038819 -0.021814 0.060795 0.075358 -0.022632 0.015917 0.000978 0.122550 0.099080 -0.081960 0.023625 0.058334 11.205594 15.949371 -2.001772 -6.097896 6.536707 1.572912 11.130705 0.003327 87 O 1.609193 -0.844273 10.556743 -0.549530 32.289694 0.51757585E+03 0.12284968E+05 7.915738 6.968774 0.717787 2.288971 0.997966 27.003364 69.792723 0.733392 0.351860 -1.148416 0.006091 0.015361 0.000849 0.016547 0.042479 -0.001230 -0.032692 0.105764 0.099487 -0.091877 0.033094 0.058783 8.513281 10.571890 2.028180 -3.507340 6.840696 -1.088368 8.127257 0.038159 88 O 6.660665 0.519023 9.616218 -0.596678 35.826501 0.64243858E+03 0.16158273E+05 8.626272 7.892632 0.121238 2.081952 0.995615 28.565898 76.978818 0.669730 0.363616 -1.134572 0.023558 0.012873 0.027690 0.038568 -0.008501 -0.049347 -0.014999 -0.066381 -0.050436 -0.072671 0.027106 0.045565 9.111173 7.257075 -0.655823 2.320119 10.672259 -1.340272 9.404186 0.030715 89 O 5.695449 2.328644 8.851425 -0.569977 33.463644 0.49494570E+03 0.11647578E+05 8.220289 6.872391 0.470687 2.217318 0.994417 27.135067 70.430442 0.727342 0.357840 -1.140610 0.005155 0.013942 -0.006679 0.016296 -0.031639 -0.009717 -0.055563 0.086965 0.140012 -0.098643 0.029093 0.069549 9.236461 9.398707 -1.714754 3.781263 7.944424 -3.369503 10.366252 0.005681 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 6.000616 The total net atomic charge of the unit cell is -0.000007 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= 28034 The rms potential error without charges in kcal/mol is= 4.31781 The rms potential error with partial charges in kcal/mol is= 0.52437 The RRMSE value at monopole order= 0.12144 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.52326 The RRMSE value at monopole order with cloud penetration is= 0.12119 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.29893 The RRMSE value at dipole order= 0.06923 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29745 The RRMSE value at dipole order with cloud penetration= 0.06889 ****************************************************** 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.