88 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.689000 0.000000 0.000000 }, { -4.149957 10.414623 0.000000 }, { 0.000000 0.000000 12.851000 }] Tm -0.082441 3.725311 4.466751 2.144340 Tm 0.776984 6.689312 10.892251 2.144338 Tm 5.621484 6.689312 8.384249 2.144335 Tm 4.762059 3.725311 1.958749 2.144339 H 8.216546 -0.010415 5.443684 0.144321 H 1.052222 9.901182 8.818356 0.140731 H 4.343950 2.729673 6.598989 0.141784 H 6.316954 0.010415 11.869184 0.144322 H 9.331321 0.513441 2.392856 0.140731 H 6.039593 7.684950 0.173488 0.141784 H 1.472454 0.010415 7.407316 0.144321 H 4.486821 0.513441 4.032644 0.140730 H 1.195093 7.684950 6.252012 0.141784 H 3.372046 -0.010415 0.981816 0.144321 H -3.792278 9.901182 10.458144 0.140731 H -0.500550 2.729673 12.677512 0.141784 C 2.743173 1.499706 6.882996 0.012369 C 2.353114 0.299941 7.484422 -0.090287 C -0.880306 9.951172 8.196368 -0.020364 C 4.581923 -0.021871 8.330018 -0.128091 C 4.938757 1.151857 7.728591 0.063644 C 4.062504 1.938161 6.998655 -0.145102 C 1.751490 2.313088 6.113221 0.603686 C -1.290735 8.656635 8.840203 0.716594 C 7.104394 5.265633 5.842065 0.544886 C -2.048630 8.914917 0.457496 0.012369 C -1.658571 10.114682 1.058922 -0.090287 C 1.574849 0.463451 1.770868 -0.020363 C 0.262577 0.021871 1.904518 -0.128091 C 5.444786 9.262766 1.303091 0.063644 C -3.367961 8.476462 0.573155 -0.145102 C -1.056947 8.101535 12.538721 0.603687 C 1.985278 1.757988 2.414703 0.716595 C 3.279149 5.148990 12.267565 0.544886 C 2.795870 8.914917 5.968004 0.012369 C 3.185929 10.114682 5.366578 -0.090287 C 6.419349 0.463451 4.654632 -0.020363 C 5.107077 0.021871 4.520982 -0.128091 C 0.600286 9.262766 5.122409 0.063644 C 1.476539 8.476462 5.852345 -0.145101 C 3.787553 8.101535 6.737779 0.603686 C 6.829778 1.757988 4.010797 0.716594 C -1.565351 5.148990 7.008935 0.544886 C 7.587673 1.499706 12.393504 0.012369 C 7.197614 0.299941 11.792078 -0.090286 C 3.964194 9.951172 11.080132 -0.020364 C 9.426423 -0.021871 10.946482 -0.128091 C 0.094257 1.151857 11.547909 0.063644 C -0.781996 1.938161 12.277845 -0.145101 C 6.595990 2.313088 0.312279 0.603687 C 3.553765 8.656635 10.436297 0.716595 C 2.259894 5.265633 0.583435 0.544886 N 6.340175 1.622598 7.853246 0.516157 N 4.043368 8.792025 1.427746 0.516157 N -0.801132 8.792025 4.997754 0.516158 N 1.495675 1.622598 11.423254 0.516158 O 2.127962 3.418079 5.594040 -0.678660 O 0.569479 1.928788 6.010413 -0.598873 O 8.028798 2.077717 4.059631 -0.677791 O -0.397153 7.984891 9.399221 -0.717280 O 7.109457 0.939399 8.507362 -0.322599 O 6.656691 2.634900 7.285232 -0.331157 O 5.984875 5.745748 6.119646 -0.627988 O 7.496568 4.877168 4.730453 -0.690322 O -1.433419 6.996544 12.019540 -0.678661 O 0.125064 8.485835 12.435913 -0.598874 O 2.354745 8.336906 10.485131 -0.677791 O 1.091696 2.429732 2.973721 -0.717280 O 3.274086 9.475224 2.081862 -0.322598 O 3.726852 7.779723 0.859732 -0.331158 O 4.398668 4.668875 12.545146 -0.627987 O 2.886975 5.537455 11.155953 -0.690320 O 3.411081 6.996544 7.256960 -0.678661 O 4.969564 8.485835 6.840587 -0.598874 O -2.489755 8.336906 8.791369 -0.677791 O 5.936196 2.429732 3.451779 -0.717280 O -1.570414 9.475224 4.343638 -0.322600 O -1.117648 7.779723 5.565768 -0.331158 O -0.445832 4.668875 6.731354 -0.627988 O -1.957525 5.537455 8.120547 -0.690321 O 6.972462 3.418079 0.831460 -0.678660 O 5.413979 1.928788 0.415087 -0.598873 O 3.184298 2.077717 2.365869 -0.677791 O 4.447347 7.984891 9.877279 -0.717279 O 2.264957 0.939399 10.769138 -0.322598 O 1.812191 2.634900 11.991268 -0.331157 O 1.140375 5.745748 0.305854 -0.627986 O 2.652068 4.877168 1.695047 -0.690320 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 Tm -0.082441 3.725311 4.466751 2.144340 64.209055 0.12400207E+04 0.33564914E+05 10.368072 9.254841 3.656810 2.965483 0.997376 62.053700 128.882020 0.873593 0.259024 -1.352583 0.003150 0.010919 -0.058631 0.059722 0.129197 -0.017187 -0.104907 -0.217555 0.109631 -0.191332 -0.019967 0.211299 11.386324 11.991682 -2.542735 -1.734942 11.428191 2.722192 10.739099 -0.000002 2 Tm 0.776984 6.689312 10.892251 2.144338 64.209078 0.12400214E+04 0.33564938E+05 10.368075 9.254843 3.656809 2.965482 0.997376 62.053716 128.882067 0.873593 0.259024 -1.352583 -0.003150 -0.010918 -0.058633 0.059724 0.129196 0.017188 0.104907 -0.217556 0.109631 -0.191332 -0.019967 0.211299 11.386326 11.991682 -2.542733 1.734941 11.428193 -2.722191 10.739103 -0.000002 3 Tm 5.621484 6.689312 8.384249 2.144335 64.209035 0.12400203E+04 0.33564901E+05 10.368071 9.254840 3.656806 2.965482 0.997376 62.053689 128.881997 0.873593 0.259024 -1.352583 -0.003150 -0.010920 0.058632 0.059723 0.129197 -0.017187 -0.104908 -0.217555 0.109632 -0.191332 -0.019967 0.211299 11.386321 11.991677 -2.542732 -1.734940 11.428188 2.722190 10.739099 -0.000002 4 Tm 4.762059 3.725311 1.958749 2.144339 64.209146 0.12400229E+04 0.33564990E+05 10.368083 9.254849 3.656809 2.965482 0.997376 62.053737 128.882132 0.873593 0.259024 -1.352583 0.003150 0.010918 0.058632 0.059723 0.129196 0.017188 0.104907 -0.217556 0.109632 -0.191332 -0.019967 0.211299 11.386335 11.991694 -2.542737 1.734944 11.428202 -2.722195 10.739110 -0.000001 5 H 8.216546 -0.010415 5.443684 0.144321 0.888435 0.64127773E+01 0.60555456E+02 1.623413 1.558122 -1.136194 2.367171 0.996470 3.498731 10.135432 0.456889 1.419671 -0.679525 0.041588 0.012539 0.002399 0.043504 0.003982 -0.000626 0.001588 0.015591 -0.015845 -0.007439 -0.003959 0.011398 1.645741 2.092303 0.203264 0.061410 1.447169 -0.048866 1.397752 0.000006 6 H 1.052222 9.901182 8.818356 0.140731 0.894508 0.65115979E+01 0.62132565E+02 1.662477 1.592596 -1.407300 2.227521 0.994038 3.763593 11.198313 0.439460 1.460680 -0.670270 0.021043 -0.021930 0.024271 0.038895 -0.009640 0.003884 -0.000389 0.000566 0.007905 -0.011396 0.001691 0.009704 1.689061 1.832758 -0.216498 0.316303 1.570472 -0.276773 1.663954 0.000006 7 H 4.343950 2.729673 6.598989 0.141784 0.982538 0.73758276E+01 0.72182759E+02 1.737454 1.671322 -1.343198 2.262935 0.994486 3.683285 10.888916 0.440700 1.420171 -0.678958 0.004534 0.035384 -0.022760 0.042316 0.002155 -0.006253 -0.008437 -0.017673 0.001447 -0.012367 -0.002674 0.015042 1.748671 1.659482 0.213565 -0.059395 2.037784 -0.297288 1.548748 0.000007 8 H 6.316954 0.010415 11.869184 0.144322 0.888435 0.64127764E+01 0.60555441E+02 1.623412 1.558121 -1.136193 2.367171 0.996470 3.498730 10.135426 0.456890 1.419670 -0.679526 -0.041588 -0.012539 0.002399 0.043503 0.003982 0.000626 -0.001588 0.015591 -0.015845 -0.007439 -0.003959 0.011398 1.645740 2.092302 0.203263 -0.061410 1.447169 0.048866 1.397751 0.000006 9 H 9.331321 0.513441 2.392856 0.140731 0.894507 0.65115876E+01 0.62132441E+02 1.662476 1.592595 -1.407301 2.227521 0.994038 3.763590 11.198301 0.439460 1.460680 -0.670270 -0.021043 0.021930 0.024271 0.038895 -0.009640 -0.003884 0.000389 0.000566 0.007905 -0.011396 0.001691 0.009704 1.689060 1.832756 -0.216497 -0.316303 1.570470 0.276772 1.663952 0.000006 10 H 6.039593 7.684950 0.173488 0.141784 0.982538 0.73758312E+01 0.72182796E+02 1.737454 1.671321 -1.343198 2.262935 0.994486 3.683285 10.888913 0.440700 1.420170 -0.678958 -0.004534 -0.035384 -0.022760 0.042316 0.002155 0.006253 0.008437 -0.017673 0.001447 -0.012367 -0.002674 0.015042 1.748671 1.659481 0.213565 0.059395 2.037784 0.297288 1.548748 0.000007 11 H 1.472454 0.010415 7.407316 0.144321 0.888435 0.64127785E+01 0.60555469E+02 1.623413 1.558122 -1.136193 2.367171 0.996470 3.498731 10.135432 0.456889 1.419671 -0.679525 -0.041588 -0.012539 -0.002400 0.043504 0.003982 -0.000626 0.001588 0.015591 -0.015845 -0.007439 -0.003959 0.011398 1.645741 2.092303 0.203264 0.061410 1.447169 -0.048866 1.397752 0.000006 12 H 4.486821 0.513441 4.032644 0.140730 0.894509 0.65116021E+01 0.62132615E+02 1.662478 1.592597 -1.407303 2.227520 0.994038 3.763595 11.198320 0.439460 1.460680 -0.670270 -0.021043 0.021930 -0.024271 0.038895 -0.009640 0.003884 -0.000389 0.000566 0.007905 -0.011396 0.001691 0.009704 1.689062 1.832758 -0.216498 0.316303 1.570472 -0.276773 1.663955 0.000006 13 H 1.195093 7.684950 6.252012 0.141784 0.982540 0.73758462E+01 0.72182984E+02 1.737456 1.671323 -1.343200 2.262934 0.994486 3.683289 10.888930 0.440700 1.420170 -0.678958 -0.004534 -0.035384 0.022760 0.042316 0.002155 -0.006253 -0.008437 -0.017673 0.001447 -0.012367 -0.002674 0.015042 1.748673 1.659483 0.213565 -0.059395 2.037786 -0.297289 1.548750 0.000008 14 H 3.372046 -0.010415 0.981816 0.144321 0.888435 0.64127795E+01 0.60555482E+02 1.623413 1.558122 -1.136194 2.367171 0.996470 3.498732 10.135436 0.456889 1.419671 -0.679525 0.041588 0.012539 -0.002399 0.043503 0.003982 0.000626 -0.001588 0.015591 -0.015844 -0.007439 -0.003959 0.011398 1.645742 2.092303 0.203264 -0.061410 1.447170 0.048866 1.397752 0.000006 15 H -3.792278 9.901182 10.458144 0.140731 0.894508 0.65115948E+01 0.62132529E+02 1.662477 1.592596 -1.407301 2.227520 0.994038 3.763592 11.198310 0.439460 1.460680 -0.670270 0.021043 -0.021930 -0.024271 0.038895 -0.009640 -0.003884 0.000389 0.000566 0.007905 -0.011396 0.001691 0.009704 1.689061 1.832757 -0.216497 -0.316303 1.570471 0.276773 1.663954 0.000006 16 H -0.500550 2.729673 12.677512 0.141784 0.982540 0.73758476E+01 0.72182998E+02 1.737456 1.671323 -1.343199 2.262934 0.994486 3.683289 10.888928 0.440700 1.420169 -0.678959 0.004534 0.035384 0.022760 0.042316 0.002155 0.006253 0.008437 -0.017673 0.001447 -0.012367 -0.002674 0.015042 1.748673 1.659483 0.213565 0.059395 2.037786 0.297289 1.548750 0.000007 17 C 2.743173 1.499706 6.882996 0.012369 33.870076 0.42095078E+03 0.97568853E+04 9.104073 6.847183 0.090093 2.052760 0.999142 26.418913 73.913224 0.632707 0.417661 -1.069967 0.024738 -0.013750 0.021716 0.035674 0.018334 -0.017528 0.004968 -0.003742 -0.002500 -0.028260 0.005581 0.022680 10.506757 13.333665 -1.435043 3.041163 10.046653 -3.843928 8.139953 -0.000002 18 C 2.353114 0.299941 7.484422 -0.090287 31.370094 0.45772127E+03 0.10990764E+05 8.962937 7.405108 -0.308457 1.890809 0.997867 29.643823 88.479945 0.567788 0.449255 -1.035615 0.006358 0.010164 0.007516 0.014150 -0.003813 -0.015058 0.046419 0.018062 0.075936 -0.050694 -0.006757 0.057451 9.638125 10.079373 -0.268077 1.294731 10.475946 -3.939502 8.359057 0.000011 19 C -0.880306 9.951172 8.196368 -0.020364 34.851933 0.45662545E+03 0.10831154E+05 9.325237 7.166216 -0.109862 1.982597 0.998289 27.326876 78.044550 0.612267 0.421746 -1.064415 0.015584 0.053098 -0.004576 0.055526 -0.011189 0.012271 0.016682 0.043859 0.015647 -0.036254 0.009784 0.026470 10.605374 11.719088 1.799442 0.267060 11.705220 -4.250282 8.391813 -0.000008 20 C 4.581923 -0.021871 8.330018 -0.128091 32.236996 0.46972142E+03 0.11372732E+05 9.098457 7.484908 -0.355048 1.863630 0.998803 30.555933 92.125215 0.565611 0.447264 -1.034887 -0.029694 0.002600 0.015800 0.033737 -0.031494 -0.011648 0.032950 -0.031729 0.159673 -0.062422 -0.009619 0.072042 9.877049 12.298460 2.455957 0.183049 9.812835 -2.932014 7.519853 0.000005 21 C 4.938757 1.151857 7.728591 0.063644 32.050755 0.42797826E+03 0.10006901E+05 8.871323 7.008416 -0.178269 1.949829 0.999404 27.052159 77.168924 0.608666 0.430377 -1.057094 0.000344 0.003273 0.007014 0.007748 0.014133 0.008953 -0.002931 0.045319 -0.034139 -0.023537 -0.010222 0.033759 9.917779 13.334106 1.868771 1.219968 9.392646 -2.643970 7.026586 0.000001 22 C 4.062504 1.938161 6.998655 -0.145102 32.350993 0.47373827E+03 0.11460577E+05 9.005731 7.429300 -0.193353 1.907746 0.999218 30.611411 91.370054 0.579495 0.436907 -1.044041 -0.026412 -0.003878 -0.004119 0.027011 -0.018079 -0.024978 0.018229 -0.063422 0.143667 -0.064078 0.001557 0.062521 9.726103 13.585444 0.053093 2.199302 8.564983 -2.209978 7.027880 0.000009 23 C 1.751490 2.313088 6.113221 0.603686 22.217586 0.25116693E+03 0.52158789E+04 7.336999 5.649912 -0.044796 2.043372 0.999635 22.415629 63.209663 0.618855 0.476598 -1.015514 -0.024128 0.028831 -0.009688 0.038823 0.021028 -0.068893 0.088408 -0.038579 0.159724 -0.120016 -0.008546 0.128561 8.335149 10.611183 -1.407156 2.525238 7.908947 -2.533813 6.485316 0.000007 24 C -1.290735 8.656635 8.840203 0.716594 20.283376 0.21678950E+03 0.43934153E+04 7.168648 5.460233 -0.525955 1.916240 0.996968 21.691310 62.920414 0.586039 0.515722 -0.983422 -0.020664 -0.064519 0.047368 0.082665 -0.028232 -0.020099 0.079991 0.004562 0.185406 -0.083042 -0.031263 0.114305 8.078298 9.582467 0.867290 0.624692 8.396480 -2.497548 6.255949 0.000002 25 C 7.104394 5.265633 5.842065 0.544886 22.509569 0.27482587E+03 0.59030556E+04 7.549019 6.062234 -0.522565 1.874569 0.997823 24.513469 72.930000 0.568654 0.501463 -0.991479 -0.104480 0.007797 -0.126945 0.164596 0.076567 0.009592 -0.047809 -0.187036 -0.213714 -0.106940 -0.057051 0.163991 8.174813 8.631477 -1.956426 -0.722840 6.848195 2.119224 9.044768 0.000009 26 C -2.048630 8.914917 0.457496 0.012369 33.870075 0.42095075E+03 0.97568842E+04 9.104072 6.847182 0.090096 2.052760 0.999142 26.418912 73.913217 0.632707 0.417661 -1.069967 -0.024738 0.013749 0.021716 0.035673 0.018334 0.017528 -0.004968 -0.003742 -0.002499 -0.028261 0.005581 0.022680 10.506757 13.333666 -1.435044 -3.041163 10.046652 3.843928 8.139952 -0.000002 27 C -1.658571 10.114682 1.058922 -0.090287 31.370097 0.45772131E+03 0.10990765E+05 8.962938 7.405109 -0.308457 1.890809 0.997867 29.643824 88.479952 0.567788 0.449255 -1.035615 -0.006358 -0.010164 0.007516 0.014150 -0.003813 0.015058 -0.046419 0.018062 0.075937 -0.050694 -0.006758 0.057451 9.638127 10.079374 -0.268077 -1.294731 10.475947 3.939503 8.359058 0.000011 28 C 1.574849 0.463451 1.770868 -0.020363 34.851922 0.45662523E+03 0.10831147E+05 9.325236 7.166215 -0.109862 1.982597 0.998289 27.326869 78.044532 0.612266 0.421746 -1.064415 -0.015584 -0.053098 -0.004575 0.055526 -0.011189 -0.012271 -0.016682 0.043859 0.015647 -0.036254 0.009784 0.026470 10.605373 11.719087 1.799442 -0.267059 11.705220 4.250282 8.391812 -0.000008 29 C 0.262577 0.021871 1.904518 -0.128091 32.236997 0.46972142E+03 0.11372732E+05 9.098458 7.484908 -0.355048 1.863630 0.998803 30.555930 92.125201 0.565611 0.447264 -1.034887 0.029695 -0.002600 0.015801 0.033737 -0.031494 0.011648 -0.032950 -0.031729 0.159673 -0.062422 -0.009619 0.072042 9.877050 12.298461 2.455959 -0.183047 9.812836 2.932013 7.519853 0.000005 30 C 5.444786 9.262766 1.303091 0.063644 32.050766 0.42797839E+03 0.10006904E+05 8.871324 7.008416 -0.178266 1.949830 0.999404 27.052164 77.168934 0.608666 0.430377 -1.057094 -0.000345 -0.003273 0.007014 0.007748 0.014133 -0.008953 0.002932 0.045319 -0.034140 -0.023537 -0.010222 0.033759 9.917781 13.334110 1.868773 -1.219968 9.392646 2.643969 7.026586 0.000001 31 C -3.367961 8.476462 0.573155 -0.145102 32.350997 0.47373830E+03 0.11460578E+05 9.005732 7.429300 -0.193352 1.907746 0.999218 30.611406 91.370034 0.579495 0.436907 -1.044041 0.026412 0.003878 -0.004119 0.027011 -0.018079 0.024978 -0.018229 -0.063421 0.143667 -0.064078 0.001557 0.062521 9.726104 13.585447 0.053092 -2.199302 8.564981 2.209979 7.027883 0.000009 32 C -1.056947 8.101535 12.538721 0.603687 22.217582 0.25116688E+03 0.52158774E+04 7.336997 5.649911 -0.044795 2.043373 0.999635 22.415630 63.209664 0.618855 0.476598 -1.015514 0.024128 -0.028831 -0.009688 0.038823 0.021028 0.068893 -0.088407 -0.038579 0.159724 -0.120016 -0.008545 0.128561 8.335147 10.611180 -1.407156 -2.525237 7.908945 2.533812 6.485314 0.000008 33 C 1.985278 1.757988 2.414703 0.716595 20.283371 0.21678942E+03 0.43934139E+04 7.168650 5.460234 -0.525958 1.916239 0.996968 21.691313 62.920448 0.586039 0.515722 -0.983422 0.020664 0.064519 0.047369 0.082665 -0.028232 0.020099 -0.079991 0.004562 0.185407 -0.083042 -0.031263 0.114305 8.078301 9.582470 0.867291 -0.624692 8.396483 2.497549 6.255950 0.000002 34 C 3.279149 5.148990 12.267565 0.544886 22.509558 0.27482570E+03 0.59030501E+04 7.549015 6.062231 -0.522561 1.874570 0.997823 24.513443 72.929882 0.568654 0.501463 -0.991480 0.104480 -0.007797 -0.126945 0.164596 0.076567 -0.009593 0.047810 -0.187036 -0.213714 -0.106941 -0.057050 0.163991 8.174809 8.631471 -1.956425 0.722841 6.848190 -2.119223 9.044765 0.000010 35 C 2.795870 8.914917 5.968004 0.012369 33.870086 0.42095089E+03 0.97568887E+04 9.104076 6.847184 0.090093 2.052759 0.999142 26.418917 73.913247 0.632706 0.417661 -1.069967 -0.024738 0.013749 -0.021716 0.035673 0.018334 -0.017528 0.004968 -0.003741 -0.002500 -0.028261 0.005581 0.022680 10.506761 13.333672 -1.435045 3.041165 10.046656 -3.843930 8.139955 -0.000002 36 C 3.185929 10.114682 5.366578 -0.090287 31.370094 0.45772125E+03 0.10990763E+05 8.962937 7.405108 -0.308457 1.890809 0.997867 29.643822 88.479940 0.567788 0.449255 -1.035615 -0.006358 -0.010164 -0.007516 0.014150 -0.003813 -0.015059 0.046419 0.018062 0.075936 -0.050694 -0.006757 0.057451 9.638126 10.079373 -0.268077 1.294731 10.475946 -3.939502 8.359057 0.000011 37 C 6.419349 0.463451 4.654632 -0.020363 34.851927 0.45662529E+03 0.10831149E+05 9.325237 7.166215 -0.109863 1.982597 0.998289 27.326871 78.044537 0.612267 0.421746 -1.064415 -0.015584 -0.053097 0.004576 0.055526 -0.011189 0.012271 0.016682 0.043859 0.015646 -0.036254 0.009784 0.026470 10.605374 11.719089 1.799443 0.267059 11.705221 -4.250283 8.391813 -0.000008 38 C 5.107077 0.021871 4.520982 -0.128091 32.237002 0.46972147E+03 0.11372734E+05 9.098459 7.484909 -0.355049 1.863630 0.998803 30.555937 92.125236 0.565611 0.447264 -1.034887 0.029694 -0.002600 -0.015800 0.033737 -0.031493 -0.011648 0.032950 -0.031729 0.159672 -0.062422 -0.009619 0.072041 9.877052 12.298463 2.455959 0.183048 9.812838 -2.932015 7.519854 0.000005 39 C 0.600286 9.262766 5.122409 0.063644 32.050785 0.42797866E+03 0.10006913E+05 8.871329 7.008420 -0.178269 1.949829 0.999404 27.052174 77.168988 0.608665 0.430377 -1.057094 -0.000345 -0.003273 -0.007014 0.007747 0.014133 0.008953 -0.002932 0.045319 -0.034139 -0.023537 -0.010222 0.033759 9.917788 13.334119 1.868774 1.219969 9.392653 -2.643972 7.026591 0.000001 40 C 1.476539 8.476462 5.852345 -0.145101 32.350998 0.47373830E+03 0.11460578E+05 9.005731 7.429299 -0.193352 1.907746 0.999218 30.611411 91.370049 0.579495 0.436906 -1.044042 0.026412 0.003879 0.004119 0.027011 -0.018079 -0.024979 0.018229 -0.063421 0.143665 -0.064078 0.001557 0.062520 9.726103 13.585445 0.053093 2.199302 8.564982 -2.209980 7.027882 0.000009 41 C 3.787553 8.101535 6.737779 0.603686 22.217600 0.25116711E+03 0.52158833E+04 7.337002 5.649914 -0.044797 2.043372 0.999635 22.415639 63.209697 0.618855 0.476598 -1.015514 0.024128 -0.028831 0.009688 0.038823 0.021028 -0.068893 0.088407 -0.038579 0.159723 -0.120016 -0.008545 0.128561 8.335152 10.611188 -1.407158 2.525240 7.908950 -2.533814 6.485318 0.000007 42 C 6.829778 1.757988 4.010797 0.716594 20.283375 0.21678948E+03 0.43934152E+04 7.168650 5.460235 -0.525958 1.916239 0.996968 21.691315 62.920450 0.586039 0.515722 -0.983422 0.020664 0.064519 -0.047368 0.082665 -0.028232 -0.020099 0.079991 0.004562 0.185406 -0.083042 -0.031263 0.114305 8.078302 9.582470 0.867291 0.624692 8.396484 -2.497549 6.255951 0.000000 43 C -1.565351 5.148990 7.008935 0.544886 22.509571 0.27482589E+03 0.59030552E+04 7.549017 6.062232 -0.522562 1.874570 0.997823 24.513456 72.929926 0.568654 0.501463 -0.991480 0.104480 -0.007797 0.126944 0.164596 0.076567 0.009592 -0.047809 -0.187036 -0.213714 -0.106940 -0.057050 0.163991 8.174811 8.631473 -1.956425 -0.722840 6.848191 2.119223 9.044767 0.000008 44 C 7.587673 1.499706 12.393504 0.012369 33.870063 0.42095059E+03 0.97568797E+04 9.104070 6.847181 0.090095 2.052760 0.999142 26.418906 73.913198 0.632707 0.417661 -1.069967 0.024738 -0.013749 -0.021716 0.035673 0.018334 0.017529 -0.004968 -0.003742 -0.002499 -0.028261 0.005581 0.022680 10.506754 13.333662 -1.435043 -3.041162 10.046650 3.843927 8.139951 -0.000002 45 C 7.197614 0.299941 11.792078 -0.090286 31.370082 0.45772106E+03 0.10990757E+05 8.962935 7.405107 -0.308458 1.890809 0.997867 29.643814 88.479913 0.567788 0.449255 -1.035615 0.006358 0.010164 -0.007516 0.014150 -0.003813 0.015059 -0.046419 0.018061 0.075936 -0.050694 -0.006758 0.057452 9.638124 10.079371 -0.268076 -1.294731 10.475944 3.939501 8.359056 0.000011 46 C 3.964194 9.951172 11.080132 -0.020364 34.851937 0.45662550E+03 0.10831155E+05 9.325238 7.166217 -0.109862 1.982597 0.998289 27.326878 78.044560 0.612266 0.421746 -1.064415 0.015584 0.053098 0.004576 0.055526 -0.011189 -0.012271 -0.016682 0.043859 0.015646 -0.036254 0.009784 0.026470 10.605375 11.719090 1.799443 -0.267059 11.705221 4.250282 8.391814 -0.000008 47 C 9.426423 -0.021871 10.946482 -0.128091 32.237007 0.46972160E+03 0.11372738E+05 9.098459 7.484909 -0.355048 1.863630 0.998803 30.555940 92.125238 0.565611 0.447264 -1.034887 -0.029694 0.002600 -0.015801 0.033737 -0.031494 0.011648 -0.032950 -0.031729 0.159672 -0.062422 -0.009619 0.072041 9.877051 12.298462 2.455958 -0.183048 9.812837 2.932014 7.519854 0.000006 48 C 0.094257 1.151857 11.547909 0.063644 32.050779 0.42797862E+03 0.10006911E+05 8.871326 7.008418 -0.178267 1.949830 0.999404 27.052173 77.168969 0.608666 0.430377 -1.057094 0.000344 0.003273 -0.007014 0.007748 0.014133 -0.008953 0.002932 0.045319 -0.034140 -0.023537 -0.010222 0.033759 9.917783 13.334111 1.868772 -1.219968 9.392650 2.643971 7.026589 0.000001 49 C -0.781996 1.938161 12.277845 -0.145101 32.351003 0.47373842E+03 0.11460581E+05 9.005733 7.429301 -0.193353 1.907746 0.999218 30.611414 91.370067 0.579495 0.436907 -1.044041 -0.026412 -0.003878 0.004119 0.027011 -0.018079 0.024978 -0.018229 -0.063421 0.143667 -0.064078 0.001557 0.062521 9.726105 13.585446 0.053093 -2.199302 8.564984 2.209981 7.027884 0.000009 50 C 6.595990 2.313088 0.312279 0.603687 22.217576 0.25116681E+03 0.52158756E+04 7.336997 5.649911 -0.044797 2.043372 0.999635 22.415624 63.209646 0.618855 0.476598 -1.015514 -0.024128 0.028832 0.009688 0.038823 0.021028 0.068893 -0.088408 -0.038579 0.159725 -0.120016 -0.008546 0.128561 8.335146 10.611180 -1.407155 -2.525237 7.908945 2.533812 6.485314 0.000008 51 C 3.553765 8.656635 10.436297 0.716595 20.283373 0.21678946E+03 0.43934145E+04 7.168649 5.460234 -0.525956 1.916239 0.996968 21.691309 62.920420 0.586039 0.515722 -0.983422 -0.020664 -0.064519 -0.047368 0.082665 -0.028232 0.020100 -0.079991 0.004562 0.185406 -0.083042 -0.031263 0.114305 8.078300 9.582469 0.867290 -0.624692 8.396481 2.497548 6.255949 0.000002 52 C 2.259894 5.265633 0.583435 0.544886 22.509575 0.27482596E+03 0.59030574E+04 7.549019 6.062234 -0.522563 1.874570 0.997823 24.513462 72.929961 0.568654 0.501463 -0.991479 -0.104480 0.007797 0.126945 0.164596 0.076567 -0.009592 0.047809 -0.187036 -0.213714 -0.106941 -0.057050 0.163991 8.174814 8.631477 -1.956427 0.722841 6.848195 -2.119224 9.044769 0.000009 53 N 6.340175 1.622598 7.853246 0.516157 19.405940 0.21597751E+03 0.42085413E+04 5.991171 4.767215 0.131910 2.156356 0.998974 20.105130 50.461393 0.796583 0.394596 -1.092545 0.061094 0.021080 0.008037 0.065126 -0.013073 -0.024139 0.039501 -0.018704 0.110308 -0.035770 -0.031670 0.067440 6.576814 7.945887 1.067015 0.885608 6.649756 -1.845280 5.134800 0.000012 54 N 4.043368 8.792025 1.427746 0.516157 19.405944 0.21597755E+03 0.42085421E+04 5.991171 4.767214 0.131913 2.156357 0.998974 20.105135 50.461407 0.796583 0.394595 -1.092545 -0.061094 -0.021080 0.008037 0.065126 -0.013073 0.024139 -0.039500 -0.018704 0.110308 -0.035770 -0.031669 0.067439 6.576814 7.945887 1.067015 -0.885608 6.649756 1.845279 5.134800 0.000012 55 N -0.801132 8.792025 4.997754 0.516158 19.405946 0.21597757E+03 0.42085430E+04 5.991173 4.767215 0.131908 2.156355 0.998974 20.105136 50.461421 0.796583 0.394596 -1.092545 -0.061094 -0.021080 -0.008037 0.065126 -0.013073 -0.024139 0.039500 -0.018704 0.110308 -0.035770 -0.031670 0.067440 6.576816 7.945890 1.067016 0.885608 6.649758 -1.845280 5.134801 0.000012 56 N 1.495675 1.622598 11.423254 0.516158 19.405939 0.21597750E+03 0.42085408E+04 5.991169 4.767213 0.131915 2.156358 0.998974 20.105130 50.461382 0.796583 0.394595 -1.092545 0.061094 0.021080 -0.008037 0.065126 -0.013073 0.024139 -0.039500 -0.018704 0.110307 -0.035770 -0.031669 0.067439 6.576812 7.945884 1.067014 -0.885608 6.649753 1.845279 5.134798 0.000012 57 O 2.127962 3.418079 5.594040 -0.678660 36.996040 0.64430200E+03 0.16199210E+05 8.742465 7.855464 0.521115 2.171962 0.998568 30.147607 80.937576 0.678291 0.359158 -1.139318 0.081146 -0.023756 0.078935 0.115670 0.035176 -0.058029 0.033680 -0.133679 0.053447 -0.115919 0.038806 0.077113 9.110570 7.772392 0.345570 0.161352 11.648031 -2.494277 7.911288 -0.000003 58 O 0.569479 1.928788 6.010413 -0.598873 36.230921 0.57642180E+03 0.14081987E+05 8.674224 7.449096 0.532546 2.211202 0.996392 28.248519 74.536189 0.694520 0.360992 -1.138899 0.027418 -0.061357 0.066118 0.094276 0.037169 -0.021201 0.077152 0.059636 0.030261 -0.106494 0.037654 0.068841 9.451315 14.932853 0.643047 1.960175 6.714609 -0.248678 6.706484 0.000002 59 O 8.028798 2.077717 4.059631 -0.677791 47.555369 0.73095938E+03 0.18987185E+05 10.471799 8.476664 0.068245 2.041857 0.995080 30.020294 82.205913 0.639662 0.368628 -1.130726 -0.060168 -0.081900 -0.024230 0.104474 -0.034769 -0.007562 0.064280 0.064933 0.091975 -0.090669 0.013847 0.076822 11.715929 18.356214 3.734324 0.080246 9.160659 0.592429 7.630913 -0.000006 60 O -0.397153 7.984891 9.399221 -0.717280 49.209271 0.75570608E+03 0.19818839E+05 10.730027 8.623497 0.118921 2.041063 0.996355 30.947314 85.499552 0.632901 0.369016 -1.129016 -0.063091 0.083747 -0.061505 0.121561 -0.028640 -0.001234 0.071152 0.031605 0.151624 -0.087715 -0.003886 0.091601 12.130504 13.077028 -3.890448 4.942513 10.825078 -4.318114 12.489407 -0.000007 61 O 7.109457 0.939399 8.507362 -0.322599 24.808451 0.36867427E+03 0.80200809E+04 6.635546 5.922366 1.095208 2.466973 0.998894 23.766261 58.351545 0.789208 0.356762 -1.147171 -0.024666 0.024384 -0.028481 0.044879 -0.129330 0.030869 0.010619 -0.053509 0.182330 -0.166594 0.061787 0.104807 6.969932 7.608066 -1.746817 2.773316 5.831357 -1.912791 7.470372 0.000006 62 O 6.656691 2.634900 7.285232 -0.331157 29.328945 0.42758016E+03 0.96960221E+04 7.627209 6.538373 0.603712 2.306132 0.994552 24.457086 62.212019 0.720405 0.374932 -1.127946 0.007013 -0.049964 0.022631 0.055297 0.037314 -0.060987 -0.019767 -0.195006 0.168496 -0.148346 0.044671 0.103675 8.214763 6.661509 3.082135 -1.151743 11.572060 -2.714077 6.410720 -0.000002 63 O 5.984875 5.745748 6.119646 -0.627988 41.285638 0.66129826E+03 0.16816257E+05 9.593749 8.098258 0.165663 2.063642 0.996920 30.132110 82.651810 0.647675 0.371892 -1.123987 0.016552 -0.023983 -0.134755 0.137870 -0.000691 -0.043272 -0.015195 -0.051780 -0.289679 -0.111793 0.036053 0.075740 10.391179 13.198219 -4.346025 -2.340662 10.275236 2.240286 7.700083 0.000002 64 O 7.496568 4.877168 4.730453 -0.690322 45.729454 0.76151732E+03 0.20138008E+05 10.384289 8.787584 -0.110721 1.948583 0.996905 32.163182 91.114079 0.609086 0.380269 -1.113420 -0.129186 0.052595 0.041386 0.145492 0.022168 -0.075816 -0.013088 -0.165940 -0.076580 -0.127353 0.023435 0.103918 11.339150 8.361312 -1.672861 -2.462792 11.390836 4.839968 14.265300 -0.000000 65 O -1.433419 6.996544 12.019540 -0.678661 36.996051 0.64430222E+03 0.16199217E+05 8.742467 7.855466 0.521114 2.171961 0.998568 30.147611 80.937593 0.678291 0.359158 -1.139318 -0.081146 0.023756 0.078934 0.115670 0.035176 0.058030 -0.033680 -0.133680 0.053449 -0.115919 0.038807 0.077112 9.110572 7.772394 0.345571 -0.161352 11.648034 2.494278 7.911289 -0.000002 66 O 0.125064 8.485835 12.435913 -0.598874 36.231022 0.57642381E+03 0.14082049E+05 8.674241 7.449110 0.532545 2.211200 0.996392 28.248560 74.536344 0.694519 0.360992 -1.138899 -0.027418 0.061357 0.066117 0.094276 0.037169 0.021201 -0.077152 0.059637 0.030261 -0.106494 0.037654 0.068841 9.451334 14.932884 0.643047 -1.960180 6.714622 0.248679 6.706497 0.000001 67 O 2.354745 8.336906 10.485131 -0.677791 47.555371 0.73095946E+03 0.18987187E+05 10.471797 8.476663 0.068247 2.041858 0.995080 30.020299 82.205916 0.639663 0.368628 -1.130726 0.060168 0.081900 -0.024230 0.104475 -0.034769 0.007562 -0.064280 0.064933 0.091975 -0.090668 0.013847 0.076821 11.715927 18.356210 3.734324 -0.080246 9.160656 -0.592429 7.630913 -0.000006 68 O 1.091696 2.429732 2.973721 -0.717280 49.209339 0.75570734E+03 0.19818880E+05 10.730036 8.623504 0.118922 2.041063 0.996355 30.947339 85.499641 0.632901 0.369016 -1.129016 0.063091 -0.083748 -0.061505 0.121561 -0.028640 0.001234 -0.071152 0.031606 0.151623 -0.087715 -0.003886 0.091601 12.130515 13.077042 -3.890453 -4.942518 10.825088 4.318118 12.489416 -0.000008 69 O 3.274086 9.475224 2.081862 -0.322598 24.808484 0.36867486E+03 0.80200977E+04 6.635556 5.922374 1.095199 2.466970 0.998894 23.766260 58.351576 0.789206 0.356763 -1.147171 0.024666 -0.024383 -0.028481 0.044879 -0.129330 -0.030868 -0.010619 -0.053510 0.182332 -0.166595 0.061788 0.104807 6.969943 7.608077 -1.746820 -2.773321 5.831366 1.912795 7.470384 0.000005 70 O 3.726852 7.779723 0.859732 -0.331158 29.328994 0.42758104E+03 0.96960479E+04 7.627220 6.538382 0.603706 2.306129 0.994552 24.457101 62.212090 0.720404 0.374933 -1.127946 -0.007013 0.049965 0.022630 0.055297 0.037314 0.060987 0.019767 -0.195006 0.168495 -0.148346 0.044670 0.103675 8.214776 6.661519 3.082141 1.151745 11.572078 2.714081 6.410729 -0.000001 71 O 4.398668 4.668875 12.545146 -0.627987 41.285549 0.66129658E+03 0.16816203E+05 9.593736 8.098249 0.165661 2.063642 0.996920 30.132073 82.651679 0.647675 0.371892 -1.123987 -0.016552 0.023983 -0.134756 0.137870 -0.000691 0.043272 0.015195 -0.051780 -0.289677 -0.111792 0.036053 0.075739 10.391164 13.198199 -4.346017 2.340657 10.275220 -2.240281 7.700073 0.000000 72 O 2.886975 5.537455 11.155953 -0.690320 45.729242 0.76151287E+03 0.20137859E+05 10.384254 8.787556 -0.110718 1.948585 0.996905 32.163107 91.113762 0.609088 0.380268 -1.113420 0.129187 -0.052595 0.041385 0.145493 0.022168 0.075815 0.013088 -0.165939 -0.076578 -0.127352 0.023435 0.103917 11.339110 8.361284 -1.672854 2.462784 11.390792 -4.839947 14.265253 -0.000001 73 O 3.411081 6.996544 7.256960 -0.678661 36.996017 0.64430146E+03 0.16199192E+05 8.742460 7.855460 0.521117 2.171962 0.998568 30.147601 80.937545 0.678292 0.359158 -1.139318 -0.081145 0.023756 -0.078934 0.115670 0.035177 -0.058029 0.033680 -0.133680 0.053447 -0.115919 0.038806 0.077113 9.110565 7.772388 0.345570 0.161351 11.648025 -2.494276 7.911283 -0.000003 74 O 4.969564 8.485835 6.840587 -0.598874 36.230964 0.57642262E+03 0.14082012E+05 8.674232 7.449102 0.532545 2.211201 0.996392 28.248535 74.536250 0.694519 0.360992 -1.138899 -0.027418 0.061356 -0.066118 0.094276 0.037169 -0.021201 0.077152 0.059636 0.030261 -0.106494 0.037654 0.068840 9.451324 14.932868 0.643046 1.960177 6.714614 -0.248678 6.706489 0.000002 75 O -2.489755 8.336906 8.791369 -0.677791 47.555336 0.73095880E+03 0.18987165E+05 10.471793 8.476659 0.068247 2.041858 0.995080 30.020286 82.205871 0.639663 0.368628 -1.130726 0.060168 0.081899 0.024230 0.104474 -0.034769 -0.007562 0.064280 0.064932 0.091976 -0.090668 0.013847 0.076821 11.715921 18.356200 3.734321 0.080246 9.160652 0.592429 7.630910 -0.000005 76 O 5.936196 2.429732 3.451779 -0.717280 49.209320 0.75570697E+03 0.19818868E+05 10.730033 8.623501 0.118922 2.041063 0.996355 30.947331 85.499612 0.632901 0.369016 -1.129016 0.063091 -0.083748 0.061505 0.121561 -0.028640 -0.001234 0.071152 0.031605 0.151624 -0.087715 -0.003886 0.091601 12.130512 13.077037 -3.890451 4.942517 10.825086 -4.318117 12.489413 -0.000007 77 O -1.570414 9.475224 4.343638 -0.322600 24.808482 0.36867483E+03 0.80200966E+04 6.635554 5.922372 1.095202 2.466971 0.998894 23.766266 58.351581 0.789207 0.356762 -1.147171 0.024666 -0.024384 0.028481 0.044879 -0.129330 0.030869 0.010619 -0.053508 0.182331 -0.166595 0.061787 0.104808 6.969940 7.608075 -1.746820 2.773320 5.831364 -1.912795 7.470381 0.000005 78 O -1.117648 7.779723 5.565768 -0.331158 29.329002 0.42758116E+03 0.96960511E+04 7.627221 6.538382 0.603708 2.306130 0.994552 24.457104 62.212099 0.720404 0.374933 -1.127946 -0.007013 0.049965 -0.022630 0.055297 0.037314 -0.060987 -0.019767 -0.195006 0.168496 -0.148346 0.044671 0.103675 8.214777 6.661520 3.082142 -1.151745 11.572081 -2.714082 6.410730 -0.000001 79 O -0.445832 4.668875 6.731354 -0.627988 41.285592 0.66129743E+03 0.16816230E+05 9.593741 8.098252 0.165664 2.063642 0.996920 30.132098 82.651755 0.647675 0.371892 -1.123987 -0.016552 0.023983 0.134755 0.137870 -0.000691 -0.043272 -0.015195 -0.051780 -0.289677 -0.111792 0.036053 0.075739 10.391169 13.198206 -4.346019 -2.340657 10.275225 2.240282 7.700076 0.000001 80 O -1.957525 5.537455 8.120547 -0.690321 45.729279 0.76151363E+03 0.20137884E+05 10.384259 8.787560 -0.110718 1.948585 0.996905 32.163122 91.113821 0.609088 0.380268 -1.113420 0.129186 -0.052595 -0.041385 0.145492 0.022168 -0.075816 -0.013088 -0.165940 -0.076580 -0.127353 0.023435 0.103918 11.339116 8.361288 -1.672854 -2.462785 11.390798 4.839950 14.265262 -0.000000 81 O 6.972462 3.418079 0.831460 -0.678660 36.996058 0.64430239E+03 0.16199222E+05 8.742467 7.855466 0.521115 2.171961 0.998568 30.147617 80.937607 0.678291 0.359158 -1.139318 0.081145 -0.023756 -0.078934 0.115670 0.035176 0.058030 -0.033680 -0.133680 0.053447 -0.115919 0.038806 0.077113 9.110572 7.772394 0.345571 -0.161352 11.648033 2.494278 7.911290 -0.000003 82 O 5.413979 1.928788 0.415087 -0.598873 36.230967 0.57642274E+03 0.14082016E+05 8.674231 7.449102 0.532546 2.211201 0.996392 28.248540 74.536263 0.694519 0.360992 -1.138899 0.027419 -0.061356 -0.066117 0.094275 0.037169 0.021201 -0.077152 0.059637 0.030262 -0.106495 0.037654 0.068841 9.451323 14.932866 0.643047 -1.960177 6.714614 0.248679 6.706489 0.000001 83 O 3.184298 2.077717 2.365869 -0.677791 47.555385 0.73095968E+03 0.18987194E+05 10.471799 8.476664 0.068247 2.041858 0.995080 30.020303 82.205931 0.639663 0.368628 -1.130726 -0.060169 -0.081900 0.024231 0.104475 -0.034769 0.007562 -0.064280 0.064932 0.091975 -0.090668 0.013847 0.076821 11.715929 18.356215 3.734324 -0.080246 9.160659 -0.592429 7.630913 -0.000006 84 O 4.447347 7.984891 9.877279 -0.717279 49.209230 0.75570532E+03 0.19818813E+05 10.730019 8.623491 0.118924 2.041064 0.996355 30.947303 85.499496 0.632901 0.369016 -1.129016 -0.063091 0.083747 0.061505 0.121561 -0.028640 0.001234 -0.071152 0.031605 0.151622 -0.087715 -0.003886 0.091601 12.130495 13.077019 -3.890446 -4.942509 10.825070 4.318110 12.489396 -0.000008 85 O 2.264957 0.939399 10.769138 -0.322598 24.808442 0.36867408E+03 0.80200763E+04 6.635548 5.922367 1.095201 2.466971 0.998894 23.766244 58.351512 0.789207 0.356763 -1.147171 -0.024665 0.024384 0.028481 0.044879 -0.129330 -0.030868 -0.010619 -0.053510 0.182331 -0.166595 0.061788 0.104807 6.969933 7.608067 -1.746817 -2.773316 5.831358 1.912792 7.470374 0.000005 86 O 1.812191 2.634900 11.991268 -0.331157 29.328950 0.42758027E+03 0.96960255E+04 7.627211 6.538375 0.603708 2.306130 0.994552 24.457085 62.212026 0.720405 0.374933 -1.127946 0.007013 -0.049965 -0.022631 0.055297 0.037314 0.060987 0.019767 -0.195005 0.168496 -0.148346 0.044671 0.103675 8.214766 6.661511 3.082136 1.151743 11.572063 2.714077 6.410722 -0.000001 87 O 1.140375 5.745748 0.305854 -0.627986 41.285550 0.66129651E+03 0.16816201E+05 9.593733 8.098245 0.165666 2.063643 0.996920 30.132081 82.651684 0.647676 0.371892 -1.123987 0.016552 -0.023983 0.134755 0.137870 -0.000691 0.043271 0.015195 -0.051779 -0.289676 -0.111791 0.036052 0.075739 10.391161 13.198196 -4.346016 2.340657 10.275218 -2.240281 7.700070 -0.000000 88 O 2.652068 4.877168 1.695047 -0.690320 45.729349 0.76151515E+03 0.20137935E+05 10.384271 8.787570 -0.110720 1.948584 0.996905 32.163146 91.113926 0.609087 0.380268 -1.113420 -0.129186 0.052595 -0.041386 0.145493 0.022168 0.075815 0.013088 -0.165939 -0.076581 -0.127352 0.023435 0.103917 11.339129 8.361298 -1.672857 2.462788 11.390815 -4.839957 14.265275 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000218 The total net atomic charge of the unit cell is -0.000001 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= 8928 The rms potential error without charges in kcal/mol is= 9.17839 The rms potential error with partial charges in kcal/mol is= 1.84242 The RRMSE value at monopole order= 0.20073 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.83321 The RRMSE value at monopole order with cloud penetration is= 0.19973 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.84036 The RRMSE value at dipole order= 0.09156 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.83424 The RRMSE value at dipole order with cloud penetration= 0.09089 ****************************************************** 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.