92 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.785000 0.000000 0.000000 }, { 0.000000 10.238000 0.000000 }, { 0.000000 0.000000 15.851000 }] Fe 4.967764 5.424400 14.292213 0.872083 Fe 2.817236 4.813600 6.366713 0.871414 Fe 1.075264 9.932600 14.292213 0.872066 Fe 6.709736 0.305400 6.366713 0.871918 H 4.562010 9.718933 11.265306 0.321048 H 3.509478 4.209866 9.295026 0.109740 H 2.665584 7.694881 7.694075 0.101505 H 3.458876 8.803656 9.553398 0.132252 H 4.386069 5.212166 11.167030 0.132143 H 3.222990 0.519067 3.339806 0.321022 H 4.275522 6.028134 1.369526 0.109762 H 5.119416 2.543119 15.619575 0.101489 H 4.326125 1.434344 1.627898 0.132258 H 3.398931 5.025834 3.241529 0.132198 H 0.669510 5.638067 11.265306 0.321065 H 7.401978 0.909134 9.295026 0.109790 H 6.558084 7.662119 7.694075 0.101537 H 7.351376 6.553344 9.553398 0.132273 H 0.493569 10.144834 11.167030 0.132182 H 7.115490 4.599933 3.339806 0.321024 H 0.383022 9.328866 1.369526 0.109793 H 1.226916 2.575881 15.619575 0.101517 H 0.433625 3.684656 1.627898 0.132286 H 7.291431 0.093166 3.241529 0.132220 C 3.526605 5.158928 9.338300 0.108296 C 3.027587 7.186052 8.409907 0.110500 C 3.506364 7.856641 9.509966 -0.188228 C 4.042751 5.746589 10.460233 -0.176397 C 4.059878 7.132815 10.556766 0.052396 C 4.713039 7.771666 11.700416 0.283217 C 5.701734 9.347294 12.879413 0.048390 C 5.955525 8.100306 13.425480 -0.029527 C 6.078528 0.513948 13.243035 0.575933 C 6.748038 7.689762 14.608916 0.603321 C 4.258395 5.079072 1.412800 0.108295 C 4.757414 3.051948 0.484407 0.110485 C 4.278636 2.381359 1.584466 -0.188240 C 3.742250 4.491411 2.534733 -0.176346 C 3.725123 3.105185 2.631266 0.052503 C 3.071961 2.466334 3.774916 0.283098 C 2.083266 0.890706 4.953913 0.048408 C 1.829475 2.137694 5.499980 -0.029455 C 1.706472 9.724052 5.317535 0.575927 C 1.036962 2.548238 6.683416 0.603279 C 7.419105 10.198072 9.338300 0.108358 C 6.920087 8.170948 8.409907 0.110597 C 7.398864 7.500359 9.509966 -0.188150 C 0.150251 9.610411 10.460233 -0.176370 C 0.167378 8.224185 10.556766 0.052457 C 0.820539 7.585334 11.700416 0.283224 C 1.809234 6.009706 12.879413 0.048459 C 2.063025 7.256694 13.425480 -0.029499 C 2.186028 4.605052 13.243035 0.575920 C 2.855538 7.667238 14.608916 0.603330 C 0.365895 0.039928 1.412800 0.108327 C 0.864914 2.067052 0.484407 0.110527 C 0.386136 2.737641 1.584466 -0.188189 C 7.634750 0.627589 2.534733 -0.176339 C 7.617623 2.013815 2.631266 0.052540 C 6.964461 2.652666 3.774916 0.283118 C 5.975766 4.228294 4.953913 0.048508 C 5.721975 2.981306 5.499980 -0.029444 C 5.598972 5.632948 5.317535 0.575853 C 4.929462 2.570762 6.683416 0.603272 N 3.043935 5.854088 8.294511 -0.233703 N 4.899879 9.108544 11.801862 -0.288967 N 5.310927 7.126058 12.688726 -0.394876 N 4.741065 4.383912 0.369011 -0.233878 N 2.885121 1.129456 3.876362 -0.289008 N 2.474073 3.111942 4.763225 -0.394766 N 6.936435 9.502912 8.294511 -0.233737 N 1.007379 6.248456 11.801862 -0.288927 N 1.418427 8.230942 12.688726 -0.394843 N 0.848565 0.735088 0.369011 -0.233816 N 6.777621 3.989544 3.876362 -0.288965 N 6.366573 2.007058 4.763225 -0.394829 O 5.178582 1.364930 13.140162 -0.538364 O 7.257177 0.763448 13.580027 -0.542630 O 7.555343 8.484333 15.123756 -0.531219 O 6.576768 6.502973 15.021200 -0.526782 O 2.606418 8.873070 5.214662 -0.538401 O 0.527823 9.474552 5.654527 -0.542703 O 0.229658 1.753667 7.198256 -0.531349 O 1.208232 3.735027 7.095700 -0.526823 O 1.286082 3.754070 13.140162 -0.538427 O 3.364677 4.355552 13.580027 -0.542687 O 3.662843 6.872667 15.123756 -0.531175 O 2.684268 8.854027 15.021200 -0.526714 O 6.498918 6.483930 5.214662 -0.538562 O 4.420323 5.882448 5.654527 -0.542721 O 4.122158 3.365333 7.198256 -0.531217 O 5.100732 1.383973 7.095700 -0.526850 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Fe 4.967764 5.424400 14.292213 0.872083 147.923551 0.34174306E+04 0.12580540E+06 21.652977 18.259544 0.336647 1.895044 0.998746 54.443685 157.334844 0.454773 0.365857 -1.175427 0.044549 -0.058657 -0.031949 0.080287 0.004072 0.044648 0.217293 0.002153 -0.437271 -0.283586 0.072186 0.211400 24.705629 25.358461 5.807669 -1.071485 25.995393 -8.891371 22.763032 3.858971 2 Fe 2.817236 4.813600 6.366713 0.871414 147.971897 0.34188452E+04 0.12587342E+06 21.659932 18.265244 0.335980 1.894777 0.998750 54.448799 157.371540 0.454620 0.365934 -1.175338 -0.044545 0.058635 -0.032027 0.080300 0.004256 -0.044411 -0.217643 0.001778 -0.435350 -0.283415 0.071630 0.211785 24.713720 25.367297 5.809602 1.071792 26.004155 8.894234 22.769707 3.856787 3 Fe 1.075264 9.932600 14.292213 0.872066 147.927533 0.34175777E+04 0.12581150E+06 21.652669 18.259384 0.336822 1.895085 0.998746 54.446181 157.339782 0.454799 0.365835 -1.175451 0.044544 0.058663 -0.031935 0.080283 -0.004060 0.044654 -0.217319 0.002025 -0.437317 -0.283604 0.072141 0.211463 24.705170 25.358105 -5.807333 -1.071440 25.994999 8.891042 22.762408 3.857473 4 Fe 6.709736 0.305400 6.366713 0.871918 147.941214 0.34179576E+04 0.12583048E+06 21.655183 18.261381 0.336480 1.894966 0.998747 54.446495 157.349902 0.454732 0.365874 -1.175406 -0.044531 -0.058691 -0.031906 0.080285 -0.004090 -0.044709 0.217155 0.001464 -0.437625 -0.283453 0.071922 0.211531 24.708135 25.361893 -5.808237 1.071433 25.998240 -8.891582 22.764274 3.858429 5 H 4.562010 9.718933 11.265306 0.321048 0.598449 0.39131754E+01 0.32629122E+02 1.266902 1.238759 -1.112463 2.489718 0.999710 2.449989 6.649175 0.499521 1.470537 -0.674195 -0.016527 0.030570 -0.023834 0.042139 -0.002964 0.014001 -0.011034 -0.014110 0.000474 -0.018834 -0.001086 0.019920 1.259541 1.174505 -0.092412 0.137022 1.307882 -0.165726 1.296236 0.000020 6 H 3.509478 4.209866 9.295026 0.109740 1.157585 0.82699415E+01 0.80917284E+02 1.750873 1.626988 -0.967424 2.421783 0.998258 3.324427 8.944811 0.521518 1.200322 -0.728804 0.001163 -0.051206 0.001120 0.051232 0.000628 0.010862 -0.010802 -0.024634 -0.005769 -0.019862 0.000253 0.019609 1.808589 1.366287 0.016110 -0.019693 2.465599 0.321333 1.593881 -0.000032 7 H 2.665584 7.694881 7.694075 0.101505 1.050708 0.74639240E+01 0.72718443E+02 1.768905 1.641192 -1.058788 2.376915 0.996531 3.668774 10.561663 0.464564 1.353266 -0.692336 -0.016589 0.030317 -0.036789 0.050475 -0.005037 0.010228 -0.000376 -0.024335 -0.008562 -0.018253 0.003263 0.014991 1.825439 1.600194 -0.258032 0.363778 1.743877 -0.436068 2.132246 0.000204 8 H 3.458876 8.803656 9.553398 0.132252 0.966329 0.72574090E+01 0.69322257E+02 1.604729 1.571905 -0.749364 2.537890 0.999615 3.237189 8.850962 0.502242 1.276739 -0.711504 -0.003358 0.038831 -0.001022 0.038989 -0.001946 0.009614 0.001363 -0.029925 0.006673 -0.020356 0.006316 0.014039 1.596543 1.410400 -0.008733 0.053575 1.956684 0.040556 1.422544 0.000058 9 H 4.386069 5.212166 11.167030 0.132143 1.147366 0.88996282E+01 0.90012383E+02 1.826197 1.758817 -1.322623 2.257042 0.994706 3.647770 10.472780 0.464595 1.303470 -0.703454 0.012875 -0.025825 0.024537 0.037878 -0.004710 0.006603 -0.002747 -0.026460 -0.024183 -0.015343 -0.003308 0.018651 1.827282 1.582937 -0.096491 0.196048 1.755720 -0.293879 2.143188 -0.000152 10 H 3.222990 0.519067 3.339806 0.321022 0.598534 0.39139069E+01 0.32636751E+02 1.267015 1.238868 -1.112397 2.489714 0.999710 2.450238 6.650009 0.499504 1.470519 -0.674197 0.016529 -0.030568 -0.023829 0.042136 -0.002962 -0.014004 0.011034 -0.014108 0.000482 -0.018836 -0.001085 0.019921 1.259653 1.174606 -0.092422 -0.137040 1.307998 0.165745 1.296353 0.000012 11 H 4.275522 6.028134 1.369526 0.109762 1.157457 0.82688008E+01 0.80902891E+02 1.750702 1.626843 -0.967180 2.421898 0.998260 3.324223 8.943924 0.521560 1.200274 -0.728815 -0.001163 0.051210 0.001135 0.051236 0.000623 -0.010857 0.010801 -0.024643 -0.005780 -0.019858 0.000245 0.019612 1.808403 1.366176 0.016107 0.019692 2.465312 -0.321268 1.593722 -0.000019 12 H 5.119416 2.543119 15.619575 0.101489 1.050845 0.74651352E+01 0.72733098E+02 1.769034 1.641306 -1.058848 2.376858 0.996530 3.669078 10.562700 0.464557 1.353233 -0.692341 0.016591 -0.030322 -0.036779 0.050471 -0.005037 -0.010227 0.000375 -0.024347 -0.008563 -0.018256 0.003261 0.014996 1.825574 1.600306 -0.258060 -0.363818 1.744003 0.436113 2.132412 0.000237 13 H 4.326125 1.434344 1.627898 0.132258 0.966334 0.72574834E+01 0.69323255E+02 1.604742 1.571920 -0.749407 2.537870 0.999615 3.237216 8.851100 0.502235 1.276750 -0.711501 0.003358 -0.038830 -0.001007 0.038988 -0.001945 -0.009615 -0.001365 -0.029929 0.006672 -0.020358 0.006316 0.014041 1.596555 1.410414 -0.008731 -0.053578 1.956692 -0.040562 1.422560 0.000078 14 H 3.398931 5.025834 3.241529 0.132198 1.147087 0.88969249E+01 0.89978822E+02 1.825969 1.758607 -1.322491 2.257153 0.994709 3.647279 10.471242 0.464597 1.303554 -0.703438 -0.012876 0.025822 0.024555 0.037888 -0.004714 -0.006612 0.002750 -0.026451 -0.024159 -0.015348 -0.003298 0.018646 1.827052 1.582760 -0.096477 -0.196012 1.755505 0.293829 2.142891 -0.000177 15 H 0.669510 5.638067 11.265306 0.321065 0.598410 0.39128526E+01 0.32625804E+02 1.266859 1.238718 -1.112508 2.489717 0.999710 2.449874 6.648830 0.499523 1.470560 -0.674191 -0.016526 -0.030572 -0.023835 0.042141 0.002965 0.014000 0.011034 -0.014105 0.000477 -0.018831 -0.001089 0.019920 1.259498 1.174466 0.092410 0.137014 1.307837 0.165721 1.296191 0.000024 16 H 7.401978 0.909134 9.295026 0.109790 1.157460 0.82688343E+01 0.80903643E+02 1.750736 1.626870 -0.967316 2.421848 0.998260 3.324211 8.944039 0.521542 1.200308 -0.728807 0.001167 0.051214 0.001123 0.051239 -0.000627 0.010859 0.010802 -0.024638 -0.005787 -0.019860 0.000249 0.019612 1.808443 1.366195 -0.016109 -0.019692 2.465379 -0.321290 1.593755 -0.000034 17 H 6.558084 7.662119 7.694075 0.101537 1.050559 0.74625785E+01 0.72701931E+02 1.768737 1.641046 -1.058659 2.377002 0.996534 3.668384 10.560233 0.464585 1.353268 -0.692337 -0.016593 -0.030327 -0.036789 0.050483 0.005035 0.010225 0.000374 -0.024339 -0.008570 -0.018252 0.003260 0.014992 1.825261 1.600048 0.257999 0.363728 1.743710 0.436017 2.132024 0.000201 18 H 7.351376 6.553344 9.553398 0.132273 0.966198 0.72561273E+01 0.69306902E+02 1.604590 1.571773 -0.749303 2.537949 0.999616 3.236877 8.849888 0.502260 1.276750 -0.711503 -0.003358 -0.038839 -0.001024 0.038997 0.001945 0.009612 -0.001362 -0.029925 0.006665 -0.020353 0.006313 0.014040 1.596404 1.410285 0.008734 0.053565 1.956507 -0.040549 1.422421 0.000059 19 H 0.493569 10.144834 11.167030 0.132182 1.147277 0.88987580E+01 0.90001357E+02 1.826099 1.758728 -1.322516 2.257103 0.994708 3.647590 10.472124 0.464608 1.303465 -0.703455 0.012877 0.025824 0.024536 0.037878 0.004711 0.006603 0.002747 -0.026455 -0.024188 -0.015341 -0.003308 0.018650 1.827182 1.582860 0.096484 0.196031 1.755628 0.293855 2.143057 -0.000163 20 H 7.115490 4.599933 3.339806 0.321024 0.598507 0.39136779E+01 0.32634426E+02 1.266993 1.238846 -1.112450 2.489708 0.999710 2.450152 6.649775 0.499499 1.470552 -0.674192 0.016530 0.030570 -0.023827 0.042137 0.002963 -0.014002 -0.011033 -0.014101 0.000487 -0.018832 -0.001087 0.019919 1.259631 1.174584 0.092423 -0.137038 1.307978 -0.165747 1.296331 0.000014 21 H 0.383022 9.328866 1.369526 0.109793 1.157351 0.82678656E+01 0.80891399E+02 1.750592 1.626749 -0.967104 2.421947 0.998261 3.324038 8.943277 0.521577 1.200270 -0.728816 -0.001165 -0.051214 0.001135 0.051240 -0.000624 -0.010857 -0.010802 -0.024643 -0.005786 -0.019858 0.000245 0.019613 1.808287 1.366102 -0.016106 0.019690 2.465134 0.321237 1.593623 -0.000024 22 H 1.226916 2.575881 15.619575 0.101517 1.050770 0.74644825E+01 0.72725254E+02 1.768965 1.641245 -1.058835 2.376883 0.996530 3.668911 10.562161 0.464560 1.353252 -0.692338 0.016594 0.030328 -0.036779 0.050476 0.005038 -0.010225 -0.000376 -0.024345 -0.008568 -0.018254 0.003258 0.014996 1.825500 1.600247 0.258046 -0.363797 1.743934 -0.436090 2.132321 0.000237 23 H 0.433625 3.684656 1.627898 0.132286 0.966242 0.72565924E+01 0.69312650E+02 1.604649 1.571831 -0.749384 2.537905 0.999616 3.237004 8.850400 0.502245 1.276763 -0.711499 0.003359 0.038835 -0.001006 0.038993 0.001944 -0.009613 0.001365 -0.029929 0.006666 -0.020355 0.006313 0.014042 1.596462 1.410336 0.008731 -0.053571 1.956571 0.040557 1.422478 0.000081 24 H 7.291431 0.093166 3.241529 0.132220 1.147221 0.88982575E+01 0.89995718E+02 1.826098 1.758726 -1.322632 2.257078 0.994707 3.647525 10.472166 0.464587 1.303534 -0.703440 -0.012875 -0.025821 0.024545 0.037881 0.004711 -0.006602 -0.002746 -0.026453 -0.024185 -0.015341 -0.003308 0.018648 1.827182 1.582861 0.096486 -0.196032 1.755630 -0.293860 2.143054 -0.000180 25 C 3.526605 5.158928 9.338300 0.108296 25.136293 0.31872801E+03 0.69338616E+04 7.492107 5.971962 0.309127 2.124366 0.999761 25.267285 69.879593 0.670975 0.419609 -1.062153 -0.004951 0.035822 -0.037876 0.052367 -0.004466 -0.030681 -0.015638 0.021419 -0.077024 -0.045771 0.007276 0.038495 8.377878 4.748563 0.438343 1.892404 9.440450 2.880339 10.944621 -0.001481 26 C 3.027587 7.186052 8.409907 0.110500 25.847893 0.33780167E+03 0.74826695E+04 7.727409 6.219895 0.187558 2.083777 0.999595 25.807379 72.853679 0.643837 0.429473 -1.052289 0.026049 -0.041362 0.009233 0.049745 -0.012020 -0.021606 -0.025691 0.026500 -0.026169 -0.043810 0.013872 0.029938 8.561188 5.583352 -0.212419 2.409433 9.734475 1.539144 10.365736 -0.000724 27 C 3.506364 7.856641 9.509966 -0.188228 31.340665 0.46558445E+03 0.11147688E+05 8.691202 7.253707 0.164621 2.028095 0.999056 29.904166 87.082195 0.603625 0.423792 -1.058336 0.000591 -0.005605 -0.002875 0.006327 -0.006513 -0.009658 -0.006976 -0.057771 -0.031412 -0.030028 -0.005594 0.035622 9.524723 7.004279 0.351953 3.525659 8.618112 1.364690 12.951779 -0.000118 28 C 4.042751 5.746589 10.460233 -0.176397 31.888585 0.45684179E+03 0.10914554E+05 8.833581 7.208004 -0.068431 1.953201 0.998909 30.061458 88.179380 0.601133 0.426477 -1.053964 0.002072 0.008513 -0.003676 0.009501 -0.011414 -0.008438 -0.017923 -0.007745 -0.046531 -0.029351 0.006189 0.023162 9.794455 5.904730 1.192791 2.356788 10.774323 3.294276 12.704312 -0.001552 29 C 4.059878 7.132815 10.556766 0.052396 34.951470 0.44378114E+03 0.10485290E+05 9.484503 7.136940 -0.248984 1.928671 0.998873 27.413790 78.963485 0.602293 0.430414 -1.055619 -0.017944 -0.018970 -0.020689 0.033314 -0.010581 -0.005673 -0.004093 -0.010332 0.001080 -0.015106 0.003488 0.011618 11.370499 8.298829 2.097097 5.133933 10.378971 3.616318 15.433696 -0.004956 30 C 4.713039 7.771666 11.700416 0.283217 30.709728 0.34414836E+03 0.77238883E+04 9.129620 6.557005 -0.306179 1.925956 0.998742 25.720568 75.134372 0.582531 0.468486 -1.020987 0.024441 0.035365 0.037381 0.056968 0.000487 0.005506 0.011041 -0.049484 -0.044766 -0.022624 -0.012092 0.034716 11.286431 9.112572 3.251461 5.777796 9.766200 4.113189 14.980521 -0.002429 31 C 5.701734 9.347294 12.879413 0.048390 34.334187 0.44975546E+03 0.10672109E+05 9.377897 7.220231 -0.114244 1.966693 0.999331 27.692280 80.183915 0.593848 0.434667 -1.052033 -0.071958 -0.026113 -0.054299 0.093852 -0.000420 0.023576 0.006801 0.085466 0.069100 -0.054920 0.003710 0.051210 10.793173 7.756103 2.980957 2.848797 15.755224 2.806407 8.868192 0.001622 32 C 5.955525 8.100306 13.425480 -0.029527 34.726173 0.47148038E+03 0.11355076E+05 9.480608 7.415996 -0.213579 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5.079072 1.412800 0.108295 25.136729 0.31873979E+03 0.69341760E+04 7.492132 5.972046 0.309185 2.124368 0.999761 25.267867 69.881296 0.670975 0.419606 -1.062156 0.004995 -0.035839 -0.037848 0.052363 -0.004482 0.030689 0.015672 0.021351 -0.077061 -0.045809 0.007332 0.038477 8.377845 4.748600 0.438329 -1.892370 9.440371 -2.880251 10.944565 -0.001423 36 C 4.757414 3.051948 0.484407 0.110485 25.849388 0.33782529E+03 0.74833344E+04 7.727618 6.220047 0.187601 2.083754 0.999596 25.808905 72.859020 0.643838 0.429464 -1.052293 -0.026015 0.041383 0.009267 0.049751 -0.012036 0.021597 0.025725 0.026464 -0.026164 -0.043836 0.013918 0.029917 8.561411 5.583522 -0.212433 -2.409522 9.734671 -1.539182 10.366040 -0.000620 37 C 4.278636 2.381359 1.584466 -0.188240 31.341480 0.46559886E+03 0.11148147E+05 8.691426 7.253876 0.164409 2.028028 0.999055 29.904708 87.084924 0.603609 0.423799 -1.058329 -0.000569 0.005603 -0.002831 0.006303 -0.006499 0.009646 0.006943 -0.057780 -0.031400 -0.030014 -0.005600 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0.52886105E+04 7.464350 5.654779 -0.047094 2.041850 0.999110 22.518832 63.109773 0.625003 0.471381 -1.020414 -0.034957 -0.061702 0.028007 0.076246 0.027606 0.028977 0.030781 -0.014187 0.336332 -0.084656 -0.039227 0.123883 8.389822 9.472515 -0.114776 -1.361312 10.635686 -1.946936 5.061264 0.001483 44 C 1.036962 2.548238 6.683416 0.603279 23.069446 0.25154746E+03 0.52423958E+04 7.557996 5.712895 -0.232800 1.986042 0.998785 22.590464 64.482136 0.604049 0.486546 -1.007076 -0.031489 0.026545 0.069290 0.080606 -0.044202 0.068244 -0.042183 0.054391 0.046800 -0.060543 -0.050744 0.111287 8.611241 8.870660 2.704135 -2.906751 8.927326 0.555021 8.035738 0.003430 45 C 7.419105 10.198072 9.338300 0.108358 25.135272 0.31871465E+03 0.69334752E+04 7.491825 5.971786 0.309180 2.124391 0.999761 25.266571 69.876374 0.670995 0.419602 -1.062161 -0.004948 -0.035831 -0.037869 0.052368 0.004479 -0.030687 0.015649 0.021426 -0.077052 -0.045790 0.007287 0.038503 8.377533 4.748420 -0.438328 1.892303 9.440021 -2.880210 10.944158 -0.001466 46 C 6.920087 8.170948 8.409907 0.110597 25.844582 0.33775256E+03 0.74812681E+04 7.726669 6.219391 0.187835 2.083908 0.999595 25.804902 72.843841 0.643874 0.429466 -1.052299 0.026034 0.041356 0.009243 0.049734 0.012008 -0.021616 0.025688 0.026498 -0.026229 -0.043810 0.013861 0.029949 8.560305 5.582864 0.212418 2.409129 9.733483 -1.538893 10.364569 -0.000697 47 C 7.398864 7.500359 9.509966 -0.188150 31.337508 0.46553231E+03 0.11146101E+05 8.690658 7.253349 0.164611 2.028135 0.999054 29.901763 87.073212 0.603635 0.423798 -1.058334 0.000587 0.005589 -0.002884 0.006317 0.006507 -0.009666 0.006988 -0.057719 -0.031388 -0.030017 -0.005579 0.035595 9.524057 7.003867 -0.351899 3.525327 8.617561 -1.364525 12.950744 -0.000122 48 C 0.150251 9.610411 10.460233 -0.176370 31.887939 0.45683348E+03 0.10914289E+05 8.833447 7.207940 -0.068416 1.953215 0.998909 30.060894 88.177011 0.601136 0.426477 -1.053965 0.002070 -0.008505 -0.003674 0.009493 0.011415 -0.008441 0.017914 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23.068848 0.25154171E+03 0.52422164E+04 7.557783 5.712783 -0.232572 1.986128 0.998786 22.589525 64.477898 0.604066 0.486538 -1.007086 0.031489 0.026574 0.069323 0.080644 0.044215 -0.068247 -0.042156 0.054343 0.046876 -0.060531 -0.050747 0.111279 8.610958 8.870311 -2.703998 2.906679 8.927037 0.554971 8.035524 0.003468 55 C 0.365895 0.039928 1.412800 0.108327 25.135908 0.31872791E+03 0.69338335E+04 7.491929 5.971906 0.309262 2.124404 0.999761 25.267158 69.878280 0.670989 0.419602 -1.062162 0.004986 0.035842 -0.037853 0.052367 0.004488 0.030688 -0.015674 0.021371 -0.077066 -0.045811 0.007328 0.038483 8.377606 4.748498 -0.438313 -1.892334 9.440017 2.880140 10.944302 -0.001433 56 C 0.864914 2.067052 0.484407 0.110527 25.848087 0.33780706E+03 0.74828160E+04 7.727362 6.219886 0.187647 2.083791 0.999596 25.807849 72.855048 0.643847 0.429465 -1.052294 -0.026009 -0.041377 0.009272 0.049744 0.012033 0.021608 -0.025720 0.026463 -0.026216 -0.043840 0.013911 0.029928 8.561096 5.583360 0.212440 -2.409420 9.734295 1.539067 10.365633 -0.000621 57 C 0.386136 2.737641 1.584466 -0.188189 31.339547 0.46556646E+03 0.11147169E+05 8.691118 7.253669 0.164363 2.028041 0.999054 29.903238 87.079645 0.603612 0.423804 -1.058326 -0.000564 -0.005592 -0.002835 0.006295 0.006496 0.009653 -0.006948 -0.057733 -0.031388 -0.030003 -0.005587 0.035590 9.524611 7.004256 -0.351980 -3.525631 8.617929 1.364716 12.951650 -0.000092 58 C 7.634750 0.627589 2.534733 -0.176339 31.887065 0.45682075E+03 0.10913938E+05 8.833396 7.207927 -0.068670 1.953153 0.998908 30.060282 88.175796 0.601124 0.426487 -1.053956 -0.002036 0.008510 -0.003643 0.009478 0.011402 0.008438 -0.017899 -0.007701 -0.046571 -0.029337 0.006205 0.023132 9.794185 5.904647 -1.192733 -2.356696 10.773976 3.294059 12.703931 -0.001563 59 C 7.617623 2.013815 2.631266 0.052540 34.948724 0.44374220E+03 0.10484185E+05 9.484229 7.136793 -0.249236 1.928613 0.998873 27.412450 78.960038 0.602276 0.430434 -1.055602 0.017976 -0.018962 -0.020673 0.033317 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1.920540 0.999085 29.192425 86.014777 0.581380 0.437450 -1.047138 0.050042 -0.049602 -0.038063 0.080084 -0.012797 0.010969 0.031934 0.028421 -0.030426 -0.045907 0.021427 0.024480 10.831091 10.134857 -0.292960 -5.503908 9.409892 -1.482407 12.948523 -0.001407 63 C 5.598972 5.632948 5.317535 0.575853 23.335903 0.25439180E+03 0.52888105E+04 7.464466 5.654849 -0.047134 2.041829 0.999110 22.519386 63.111658 0.625001 0.471379 -1.020414 -0.034926 0.061682 0.028004 0.076215 -0.027594 0.028988 -0.030780 -0.014188 0.336366 -0.084651 -0.039244 0.123895 8.389950 9.472701 0.114814 -1.361344 10.635831 1.946931 5.061316 0.001490 64 C 4.929462 2.570762 6.683416 0.603272 23.069793 0.25155236E+03 0.52425179E+04 7.558054 5.712939 -0.232750 1.986057 0.998785 22.590566 64.482323 0.604049 0.486544 -1.007079 -0.031481 -0.026582 0.069291 0.080616 0.044215 0.068243 0.042150 0.054353 0.046766 -0.060518 -0.050752 0.111270 8.611313 8.870751 -2.704176 -2.906826 8.927365 -0.554968 8.035822 0.003407 65 N 3.043935 5.854088 8.294511 -0.233703 35.290462 0.51621275E+03 0.12414748E+05 8.946750 7.316198 0.219108 2.096077 0.999215 27.608348 75.140011 0.654973 0.388842 -1.104722 0.073716 0.064794 0.131182 0.163832 -0.020943 -0.037473 -0.061190 -0.042304 -0.149865 -0.097792 0.021809 0.075983 10.077325 5.704286 -0.496008 1.395158 12.780588 3.146864 11.747100 0.018967 66 N 4.899879 9.108544 11.801862 -0.288967 27.579343 0.41589349E+03 0.96446266E+04 7.849351 6.737795 -0.385740 1.921630 0.996601 27.777386 78.636947 0.645235 0.409341 -1.071567 0.021141 -0.016065 0.055144 0.061204 0.004064 0.049041 -0.010535 -0.053203 0.037626 -0.065180 0.019485 0.045695 8.422455 7.062132 1.513469 2.852874 9.374593 1.135226 8.830639 -0.001637 67 N 5.310927 7.126058 12.688726 -0.394876 41.692205 0.67768856E+03 0.17581776E+05 10.107536 8.453674 -0.145222 1.918105 0.999026 32.241718 93.482153 0.597010 0.395451 -1.091567 0.014737 0.150846 0.006146 0.151688 0.017354 0.019051 0.047148 0.142638 0.182074 -0.115271 0.029878 0.085393 11.327430 10.180378 2.067859 3.988905 9.514196 -0.465649 14.287716 0.012871 68 N 4.741065 4.383912 0.369011 -0.233878 35.297641 0.51634071E+03 0.12418609E+05 8.947879 7.317050 0.219367 2.096090 0.999216 27.612197 75.153142 0.654942 0.388836 -1.104725 -0.073691 -0.064809 0.131224 0.163861 -0.020951 0.037446 0.061164 -0.042294 -0.149763 -0.097741 0.021789 0.075952 10.078688 5.704927 -0.496002 -1.395332 12.782263 -3.147697 11.748873 0.019009 69 N 2.885121 1.129456 3.876362 -0.289008 27.580853 0.41592087E+03 0.96454355E+04 7.849623 6.738000 -0.385635 1.921635 0.996603 27.778715 78.641828 0.645227 0.409338 -1.071567 -0.021110 0.016074 0.055172 0.061220 0.004065 -0.049047 0.010540 -0.053213 0.037638 -0.065190 0.019487 0.045703 8.422768 7.062403 1.513544 -2.853015 9.374909 -1.135301 8.830993 -0.001684 70 N 2.474073 3.111942 4.763225 -0.394766 41.685456 0.67755183E+03 0.17577263E+05 10.106350 8.452736 -0.144854 1.918261 0.999027 32.238181 93.467968 0.597055 0.395442 -1.091577 -0.014717 -0.150847 0.006175 0.151689 0.017330 -0.019064 -0.047128 0.142601 0.182007 -0.115231 0.029858 0.085373 11.326063 10.179154 2.067503 -3.988378 9.513102 0.465646 14.285932 0.012829 71 N 6.936435 9.502912 8.294511 -0.233737 35.291918 0.51624295E+03 0.12415628E+05 8.946938 7.316385 0.219357 2.096143 0.999215 27.609062 75.141881 0.654970 0.388839 -1.104726 0.073697 -0.064800 0.131181 0.163825 0.020959 -0.037440 0.061193 -0.042270 -0.149789 -0.097764 0.021797 0.075968 10.077539 5.704424 0.496009 1.395163 12.780772 -3.147054 11.747421 0.018984 72 N 1.007379 6.248456 11.801862 -0.288927 27.577895 0.41586907E+03 0.96439029E+04 7.849061 6.737590 -0.385769 1.921643 0.996600 27.776263 78.632706 0.645247 0.409340 -1.071569 0.021143 0.016059 0.055138 0.061198 -0.004067 0.049023 0.010532 -0.053190 0.037615 -0.065160 0.019482 0.045678 8.422109 7.061855 -1.513385 2.852699 9.374237 -1.135144 8.830235 -0.001621 73 N 1.418427 8.230942 12.688726 -0.394843 41.691476 0.67767872E+03 0.17581424E+05 10.107332 8.453554 -0.145185 1.918120 0.999026 32.241446 93.480534 0.597021 0.395445 -1.091572 0.014737 -0.150868 0.006142 0.151710 -0.017345 0.019035 -0.047150 0.142660 0.182083 -0.115282 0.029900 0.085383 11.327149 10.180171 -2.067818 3.988733 9.513995 0.465621 14.287280 0.012842 74 N 0.848565 0.735088 0.369011 -0.233816 35.295862 0.51631190E+03 0.12417700E+05 8.947480 7.316777 0.219443 2.096129 0.999216 27.611343 75.149315 0.654965 0.388829 -1.104734 -0.073696 0.064807 0.131229 0.163866 0.020957 0.037442 -0.061162 -0.042298 -0.149774 -0.097741 0.021787 0.075954 10.078185 5.704714 0.496013 -1.395252 12.781586 3.147425 11.748255 0.018970 75 N 6.777621 3.989544 3.876362 -0.288965 27.578867 0.41588518E+03 0.96443757E+04 7.849202 6.737675 -0.385644 1.921662 0.996602 27.777161 78.635811 0.645249 0.409334 -1.071572 -0.021107 -0.016060 0.055171 0.061215 -0.004060 -0.049022 -0.010531 -0.053197 0.037608 -0.065160 0.019483 0.045676 8.422282 7.061948 -1.513395 -2.852777 9.374456 1.135157 8.830442 -0.001669 76 N 6.366573 2.007058 4.763225 -0.394829 41.690782 0.67766405E+03 0.17580968E+05 10.107290 8.453509 -0.145170 1.918129 0.999026 32.241006 93.479416 0.597017 0.395449 -1.091568 -0.014718 0.150875 0.006169 0.151717 -0.017336 -0.019033 0.047130 0.142692 0.182114 -0.115290 0.029912 0.085378 11.327123 10.180131 -2.067768 -3.988751 9.513928 -0.465638 14.287309 0.012832 77 O 5.178582 1.364930 13.140162 -0.538364 30.455490 0.44221977E+03 0.10084431E+05 7.542366 6.360903 0.923524 2.333906 0.999709 27.026516 68.312450 0.782821 0.343108 -1.156477 0.033747 0.011807 0.015875 0.039119 -0.080729 -0.037294 -0.027187 0.033068 0.167243 -0.121567 0.047846 0.073721 8.183719 8.536079 -3.994027 -0.274157 10.816151 0.765082 5.198925 0.009547 78 O 7.257177 0.763448 13.580027 -0.542630 37.058438 0.56981576E+03 0.13931744E+05 8.817737 7.452457 0.144047 2.097569 0.996100 27.833103 74.358377 0.685392 0.365507 -1.131193 -0.044964 0.027219 -0.004832 0.052782 0.003874 0.006693 -0.032181 0.139587 0.058105 -0.089243 0.028049 0.061195 9.437125 13.529048 0.776080 2.900051 7.562319 1.005499 7.220007 0.037952 79 O 7.555343 8.484333 15.123756 -0.531219 38.325079 0.55985317E+03 0.13615906E+05 9.066134 7.364070 0.105206 2.085954 0.997146 27.604109 73.339805 0.693331 0.363239 -1.133956 -0.017515 -0.021292 0.007984 0.028703 0.021672 -0.030323 0.049581 0.039579 -0.097813 -0.081526 0.033586 0.047939 10.310232 11.561202 5.082199 3.089705 10.703039 3.438260 8.666453 0.030883 80 O 6.576768 6.502973 15.021200 -0.526782 34.615492 0.51977337E+03 0.12409884E+05 8.415557 7.056439 0.064982 2.073491 0.996840 27.419982 72.206326 0.714108 0.359243 -1.136975 0.005755 0.038476 -0.000829 0.038913 0.022741 -0.054541 0.017315 -0.048673 -0.129379 -0.086710 0.031532 0.055179 9.216402 8.473193 2.908544 -0.417388 12.173475 -3.232376 7.002539 0.037465 81 O 2.606418 8.873070 5.214662 -0.538401 30.459889 0.44229582E+03 0.10086632E+05 7.543209 6.361547 0.923240 2.333793 0.999709 27.027945 68.318378 0.782760 0.343118 -1.156464 -0.033761 -0.011827 0.015913 0.039152 -0.080714 0.037306 0.027181 0.033031 0.167109 -0.121533 0.047832 0.073702 8.184695 8.537093 -3.994593 0.274195 10.817580 -0.765208 5.199410 0.009465 82 O 0.527823 9.474552 5.654527 -0.542703 37.060610 0.56985228E+03 0.13932876E+05 8.818094 7.452704 0.144091 2.097575 0.996099 27.833797 74.361128 0.685379 0.365508 -1.131192 0.044956 -0.027210 -0.004821 0.052770 0.003880 -0.006709 0.032188 0.139594 0.058020 -0.089240 0.028024 0.061216 9.437551 13.529773 0.776032 -2.900177 7.562674 -1.005480 7.220207 0.037895 83 O 0.229658 1.753667 7.198256 -0.531349 38.331752 0.55997058E+03 0.13619532E+05 9.067253 7.364899 0.105134 2.085887 0.997146 27.606660 73.349656 0.693281 0.363245 -1.133947 0.017510 0.021311 0.007944 0.028703 0.021666 0.030320 -0.049605 0.039615 -0.097831 -0.081549 0.033596 0.047953 10.311585 11.562857 5.083010 -3.090151 10.704406 -3.438719 8.667493 0.030779 84 O 1.208232 3.735027 7.095700 -0.526823 34.617746 0.51981161E+03 0.12411061E+05 8.415967 7.056730 0.064852 2.073435 0.996840 27.420660 72.209541 0.714086 0.359246 -1.136969 -0.005697 -0.038432 -0.000902 0.038862 0.022742 0.054610 -0.017324 -0.048683 -0.129536 -0.086801 0.031590 0.055212 9.216896 8.473729 2.908817 0.417448 12.174146 3.232519 7.002812 0.037327 85 O 1.286082 3.754070 13.140162 -0.538427 30.457925 0.44226361E+03 0.10085688E+05 7.542762 6.361216 0.923484 2.333866 0.999709 27.027721 68.316523 0.782801 0.343108 -1.156476 0.033768 -0.011800 0.015876 0.039135 0.080730 -0.037301 0.027188 0.033082 0.167232 -0.121570 0.047843 0.073727 8.184158 8.536572 3.994284 -0.274168 10.816743 -0.765118 5.199159 0.009549 86 O 3.364677 4.355552 13.580027 -0.542687 37.059398 0.56983367E+03 0.13932298E+05 8.817897 7.452579 0.144075 2.097569 0.996100 27.833487 74.359820 0.685386 0.365508 -1.131193 -0.044945 -0.027209 -0.004833 0.052761 -0.003871 0.006698 0.032182 0.139617 0.058132 -0.089261 0.028055 0.061206 9.437299 13.529339 -0.776036 2.900132 7.562407 -1.005504 7.220152 0.037975 87 O 3.662843 6.872667 15.123756 -0.531175 38.322828 0.55981427E+03 0.13614706E+05 9.065758 7.363798 0.105208 2.085973 0.997146 27.603191 73.336389 0.693347 0.363238 -1.133959 -0.017511 0.021271 0.007988 0.028686 -0.021662 -0.030319 -0.049597 0.039581 -0.097810 -0.081534 0.033600 0.047934 10.309779 11.560666 -5.081919 3.089557 10.702551 -3.438112 8.666121 0.030876 88 O 2.684268 8.854027 15.021200 -0.526714 34.613220 0.51973420E+03 0.12408692E+05 8.415130 7.056127 0.065062 2.073530 0.996840 27.419235 72.203172 0.714132 0.359238 -1.136981 0.005777 -0.038494 -0.000809 0.038933 -0.022732 -0.054526 -0.017305 -0.048653 -0.129361 -0.086686 0.031523 0.055163 9.215904 8.472725 -2.908321 -0.417361 12.172810 3.232163 7.002178 0.037427 89 O 6.498918 6.483930 5.214662 -0.538562 30.465476 0.44239535E+03 0.10089491E+05 7.544147 6.362286 0.923075 2.333678 0.999709 27.030573 68.327483 0.782709 0.343121 -1.156460 -0.033773 0.011784 0.015925 0.039154 0.080728 0.037319 -0.027187 0.033061 0.167136 -0.121559 0.047836 0.073723 8.185742 8.538184 3.995194 0.274232 10.819073 0.765313 5.199971 0.009432 90 O 4.420323 5.882448 5.654527 -0.542721 37.058854 0.56981658E+03 0.13931766E+05 8.817731 7.452395 0.144317 2.097645 0.996102 27.833215 74.358616 0.685405 0.365500 -1.131199 0.044891 0.027156 -0.004805 0.052685 -0.003871 -0.006684 -0.032172 0.139749 0.058084 -0.089309 0.028036 0.061273 9.437150 13.529288 -0.775972 -2.900075 7.562242 1.005403 7.219920 0.037819 91 O 4.122158 3.365333 7.198256 -0.531217 38.325495 0.55985560E+03 0.13616000E+05 9.066222 7.364091 0.105128 2.085935 0.997145 27.603980 73.339917 0.693329 0.363240 -1.133954 0.017474 -0.021246 0.007951 0.028635 -0.021678 0.030296 0.049645 0.039605 -0.097951 -0.081591 0.033639 0.047952 10.310391 11.561451 -5.082337 -3.089799 10.703179 3.438332 8.666544 0.030787 92 O 5.100732 1.383973 7.095700 -0.526850 34.620502 0.51986532E+03 0.12412659E+05 8.416371 7.057066 0.064908 2.073426 0.996841 27.422171 72.214343 0.714074 0.359243 -1.136972 -0.005778 0.038500 -0.000872 0.038941 -0.022727 0.054548 0.017303 -0.048649 -0.129498 -0.086724 0.031542 0.055183 9.217343 8.474214 -2.908953 0.417416 12.174656 -3.232678 7.003159 0.037387 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 15.991449 The total net atomic charge of the unit cell is 0.000000 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= 3912 The rms potential error without charges in kcal/mol is= 4.41269 The rms potential error with partial charges in kcal/mol is= 0.57254 The RRMSE value at monopole order= 0.12975 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.56021 The RRMSE value at monopole order with cloud penetration is= 0.12695 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.54628 The RRMSE value at dipole order= 0.12380 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.52787 The RRMSE value at dipole order with cloud penetration= 0.11962 ****************************************************** 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.