108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.885500 0.000000 0.000000 }, { 0.000000 11.408200 0.000000 }, { 0.000000 -0.364485 14.800613 }] Fe 9.133411 8.582316 1.967149 0.926825 Fe 8.758652 2.716163 10.238472 0.943038 Fe 4.190661 8.347742 5.433157 0.926899 Fe 3.815902 2.441209 11.962447 0.943052 Fe 0.752089 2.461399 12.833464 0.926909 Fe 1.126848 8.327552 4.562141 0.943033 Fe 5.694839 2.695973 9.367456 0.926880 Fe 6.069598 8.602506 2.838166 0.943065 Fe 0.000000 5.704100 0.000000 0.952526 Fe 4.942750 -0.182243 7.400307 0.952506 Fe 0.000000 0.000000 0.000000 0.982496 Fe 4.942750 5.521858 7.400307 0.982538 H 7.533740 9.617490 5.451066 0.031228 H 0.424088 5.341168 3.851120 0.035237 H 6.130987 6.350770 0.655667 0.031442 H 2.029493 11.064385 3.306457 0.031302 H 1.584646 7.610409 13.758650 0.033760 H 6.973232 11.342061 0.276771 0.034238 H 2.590990 7.312568 1.949241 0.031229 H 5.366838 0.180689 3.549187 0.035232 H 1.188237 10.579288 6.744639 0.031447 H 6.972243 5.865672 4.093850 0.031296 H 6.527396 8.955164 8.442270 0.033758 H 2.030482 5.587996 7.123535 0.034252 H 2.351760 1.426225 9.349547 0.031227 H 9.461412 5.702547 10.949493 0.035240 H 3.754513 4.692945 14.144946 0.031445 H 7.856007 -0.020670 11.494156 0.031301 H 8.300854 3.433306 1.041963 0.033762 H 2.912268 -0.298346 14.523842 0.034251 H 7.294510 3.731147 12.851372 0.031226 H 4.518662 10.863026 11.251426 0.035234 H 8.697263 0.464427 8.055974 0.031440 H 2.913257 5.178043 10.706763 0.031296 H 3.358104 2.088551 6.358343 0.033756 H 7.855018 5.455719 7.677078 0.034253 C 8.222759 9.296902 4.914396 0.526706 C 0.202653 5.811923 3.080008 0.520388 C 7.036499 6.544877 0.741511 0.522021 C 1.396821 10.783044 2.686311 0.522331 C 1.030069 8.110109 14.313673 0.530483 C 7.141285 10.641812 0.865688 0.534627 C 3.280009 7.633156 2.485911 0.526699 C 5.145403 11.118135 4.320299 0.520411 C 2.093749 10.385181 6.658796 0.522033 C 6.339571 6.147013 4.713995 0.522329 C 5.972819 8.455463 7.887247 0.530490 C 2.198535 6.288246 6.534619 0.534656 C 1.662741 1.746813 9.886217 0.526692 C 9.682847 5.231792 11.720605 0.520401 C 2.849001 4.498838 14.059102 0.522023 C 8.488679 0.260671 12.114302 0.522328 C 8.855431 2.933606 0.486940 0.530493 C 2.744215 0.401903 13.934925 0.534664 C 6.605491 3.410559 12.314702 0.526687 C 4.740097 -0.074420 10.480314 0.520403 C 7.791751 0.658534 8.141817 0.522029 C 3.545929 4.896702 10.086618 0.522333 C 3.912681 2.588252 6.913366 0.530483 C 7.686965 4.755469 8.265994 0.534650 O 7.956246 9.120782 3.681208 -0.541459 O 9.309966 9.083074 5.467198 -0.487267 O 0.100041 7.079657 3.188940 -0.550236 O 0.039147 5.152801 2.059061 -0.488045 O 7.356493 7.424725 1.605867 -0.546810 O 7.812610 5.923617 0.003700 -0.490668 O 0.865179 9.641849 2.886860 -0.546977 O 1.157394 0.140959 1.752985 -0.487775 O 0.287569 7.824449 0.337306 -0.544416 O 1.072774 9.337714 14.194528 -0.495517 O 8.351567 10.248589 0.957600 -0.530981 O 6.168849 10.188758 1.478581 -0.481052 O 3.013496 7.809275 3.719098 -0.541462 O 4.367216 7.846983 1.933108 -0.487266 O 5.042791 9.850400 4.211366 -0.550255 O 4.981897 0.369056 5.341245 -0.488034 O 2.413743 9.505333 5.794440 -0.546818 O 2.869860 11.006441 7.396606 -0.490664 O 5.807929 7.288209 4.513447 -0.546996 O 6.100144 5.380899 5.647322 -0.487793 O 5.230319 9.105608 7.063001 -0.544423 O 6.015524 7.227859 8.006392 -0.495525 O 3.408817 6.681468 6.442707 -0.530988 O 1.226099 6.741300 5.921725 -0.481037 O 1.929254 1.922933 11.119405 -0.541485 O 0.575534 1.960641 9.333415 -0.487269 O 9.785459 3.964058 11.611673 -0.550232 O 9.846353 5.890914 12.741552 -0.488030 O 2.529007 3.618990 13.194746 -0.546826 O 2.072890 5.484583 -0.003700 -0.490663 O 9.020321 1.401866 11.913753 -0.547003 O 8.728106 10.902756 13.047628 -0.487778 O 9.597931 3.219266 14.463307 -0.544430 O 8.812726 1.706001 0.606085 -0.495506 O 1.533933 0.795126 13.843013 -0.530987 O 3.716651 0.854957 13.322032 -0.481030 O 6.872004 3.234440 11.081515 -0.541460 O 5.518284 3.196732 12.867505 -0.487276 O 4.842709 1.193315 10.589247 -0.550251 O 4.903603 10.674659 9.459368 -0.488038 O 7.471757 1.538382 9.006173 -0.546817 O 7.015640 0.037274 7.404007 -0.490671 O 4.077571 3.755506 10.287166 -0.546989 O 3.785356 5.662816 9.153291 -0.487796 O 4.655181 1.938107 7.737612 -0.544416 O 3.869976 3.815856 6.794221 -0.495527 O 6.476683 4.362247 8.357906 -0.530991 O 8.659401 4.302415 8.878888 -0.481044 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 9.133411 8.582316 1.967149 0.926825 90.784922 0.19990317E+04 0.65470149E+05 17.750404 15.612112 0.239099 1.876191 0.999194 53.236811 153.467831 0.409023 0.457230 -1.092813 -0.003919 -0.004527 0.010361 0.011967 -0.052878 -0.001716 0.059989 -0.041689 0.098108 -0.084056 -0.006297 0.090353 19.656456 21.236542 -0.806101 -0.395456 18.131035 -0.386728 19.601790 3.820978 2 Fe 8.758652 2.716163 10.238472 0.943038 109.988182 0.23141333E+04 0.78016358E+05 19.533367 16.406868 0.271594 1.895504 0.998504 52.304257 149.207058 0.416500 0.436209 -1.114229 0.002533 0.007073 -0.004642 0.008832 0.072399 -0.072685 -0.039033 0.072195 0.289938 -0.129361 -0.023671 0.153032 22.689975 27.587921 -0.548508 5.904498 17.394819 0.006788 23.087186 3.855711 3 Fe 4.190661 8.347742 5.433157 0.926899 90.785129 0.19990322E+04 0.65469890E+05 17.750107 15.611856 0.239093 1.876201 0.999193 53.236174 153.463543 0.409038 0.457215 -1.092827 -0.003914 0.004534 -0.010364 0.011970 0.052817 0.001805 0.060245 -0.041681 0.098929 -0.084160 -0.006501 0.090661 19.656121 21.236216 0.806065 0.395506 18.130684 -0.386655 19.601463 3.821090 4 Fe 3.815902 2.441209 11.962447 0.943052 109.988534 0.23141421E+04 0.78016582E+05 19.533251 16.406780 0.271609 1.895514 0.998504 52.304028 149.205403 0.416506 0.436202 -1.114235 0.002535 -0.007066 0.004644 0.008827 -0.072393 0.072675 -0.039028 0.071717 0.289904 -0.129249 -0.023727 0.152976 22.689832 27.587772 0.548464 -5.904454 17.394697 0.006859 23.087028 3.855755 5 Fe 0.752089 2.461399 12.833464 0.926909 90.787558 0.19990938E+04 0.65472232E+05 17.750155 15.611881 0.239196 1.876226 0.999193 53.237241 153.465622 0.409047 0.457202 -1.092837 0.003923 0.004532 -0.010381 0.011988 -0.053043 -0.001766 0.060037 -0.041671 0.097966 -0.084182 -0.006282 0.090464 19.656185 21.236260 -0.806075 -0.395488 18.130750 -0.386687 19.601546 3.821153 6 Fe 1.126848 8.327552 4.562141 0.943033 109.989689 0.23141740E+04 0.78017985E+05 19.533431 16.406926 0.271614 1.895508 0.998504 52.304640 149.207844 0.416503 0.436204 -1.114233 -0.002531 -0.007078 0.004644 0.008835 0.072366 -0.072681 -0.039127 0.072277 0.290221 -0.129391 -0.023728 0.153120 22.690042 27.587945 -0.548475 5.904522 17.394896 0.006840 23.087284 3.855665 7 Fe 5.694839 2.695973 9.367456 0.926880 90.788359 0.19991179E+04 0.65473192E+05 17.750225 15.611950 0.239162 1.876217 0.999193 53.237323 153.465824 0.409048 0.457201 -1.092839 0.003918 -0.004540 0.010364 0.011974 0.052850 0.001819 0.060265 -0.041732 0.098934 -0.084194 -0.006513 0.090707 19.656259 21.236380 0.806087 0.395503 18.130801 -0.386677 19.601596 3.821171 8 Fe 6.069598 8.602506 2.838166 0.943065 109.984130 0.23140347E+04 0.78012366E+05 19.533158 16.406731 0.271534 1.895496 0.998504 52.302394 149.202112 0.416492 0.436220 -1.114220 -0.002535 0.007088 -0.004643 0.008844 -0.072474 0.072872 -0.039041 0.072007 0.289497 -0.129321 -0.023795 0.153116 22.689700 27.587517 0.548491 -5.904410 17.394647 0.006789 23.086936 3.855649 9 Fe 0.000000 5.704100 0.000000 0.952526 102.205973 0.22417802E+04 0.75024230E+05 18.663869 16.174494 0.277467 1.901051 0.998214 51.975508 148.015116 0.418213 0.437623 -1.112662 -0.000001 -0.000000 0.000001 0.000001 -0.008894 0.138559 -0.032390 0.050080 -0.091976 -0.141323 -0.011068 0.152390 21.061651 18.431967 -0.753465 -1.124585 25.072437 5.254994 19.680549 3.876380 10 Fe 4.942750 -0.182243 7.400307 0.952506 102.210944 0.22419122E+04 0.75029406E+05 18.664033 16.174624 0.277564 1.901075 0.998214 51.976894 148.017599 0.418227 0.437604 -1.112679 0.000003 0.000001 0.000002 0.000003 0.009162 -0.138774 -0.032402 0.050261 -0.091609 -0.141396 -0.011329 0.152725 21.061840 18.432158 0.753482 1.124614 25.072665 5.255039 19.680699 3.876463 11 Fe 0.000000 0.000000 0.000000 0.982496 115.096955 0.24673348E+04 0.84234970E+05 19.856124 16.768576 0.266209 1.898911 0.998583 51.564507 146.372753 0.419804 0.427362 -1.123808 -0.000001 -0.000003 0.000000 0.000003 0.093200 -0.060058 0.016017 -0.068657 0.012888 -0.127723 0.025038 0.102684 22.850586 19.766600 0.601224 -1.029000 26.998435 -7.288059 21.786723 3.909962 12 Fe 4.942750 5.521858 7.400307 0.982538 115.093766 0.24672468E+04 0.84231231E+05 19.855822 16.768327 0.266160 1.898906 0.998583 51.563298 146.368776 0.419805 0.427364 -1.123806 0.000000 0.000003 -0.000001 0.000003 -0.093285 0.060131 0.015761 -0.068097 0.012150 -0.127570 0.024642 0.102928 22.850231 19.766352 -0.601216 1.028974 26.997973 -7.287879 21.786370 3.910032 13 H 7.533740 9.617490 5.451066 0.031228 1.198138 0.83832528E+01 0.83831604E+02 1.895514 1.710525 -1.192677 2.289811 0.995141 3.993609 11.534816 0.467986 1.308813 -0.700224 -0.044477 0.021251 0.036657 0.061429 -0.005441 -0.005070 -0.003806 0.007249 0.003349 -0.010149 0.002503 0.007646 2.005884 2.380833 -0.366427 -0.621600 1.611697 0.325637 2.025122 0.000815 14 H 0.424088 5.341168 3.851120 0.035237 1.287267 0.94032501E+01 0.93866991E+02 1.785481 1.664504 -0.795397 2.472110 0.999541 3.456764 9.030883 0.555327 1.104900 -0.753099 0.015139 -0.037239 0.047684 0.062367 -0.004486 0.001366 -0.008459 -0.013814 -0.007362 -0.007920 -0.005976 0.013896 1.821315 1.473087 -0.091748 0.266250 1.687658 -0.390075 2.303201 0.001449 15 H 6.130987 6.350770 0.655667 0.031442 1.280953 0.91848403E+01 0.91856217E+02 1.825685 1.676871 -0.900258 2.420343 0.998876 3.605700 9.669536 0.533470 1.148045 -0.740184 -0.058640 -0.014297 -0.010420 0.061250 0.008071 0.003793 0.001288 0.005474 -0.004919 -0.007951 -0.002604 0.010555 1.884710 2.665631 0.187778 0.079700 1.494235 0.149480 1.494265 0.001104 16 H 2.029493 11.064385 3.306457 0.031302 1.260686 0.90816221E+01 0.90791019E+02 1.830717 1.686961 -0.727342 2.503662 0.999720 3.575193 9.663412 0.521373 1.175108 -0.734075 0.042618 0.022710 0.037022 0.060850 0.005773 0.006894 0.002791 0.000975 -0.009198 -0.008031 -0.002880 0.010911 1.892159 2.041301 0.214032 0.653692 1.535053 0.148708 2.100122 0.001100 17 H 1.584646 7.610409 13.758650 0.033760 1.395545 0.10314258E+02 0.10601236E+03 1.927727 1.775502 -0.979776 2.387304 0.998030 3.645004 9.856789 0.519939 1.146134 -0.741704 0.040355 -0.027636 -0.043193 0.065252 -0.002914 -0.015764 0.001385 0.010118 0.007806 -0.012767 -0.006553 0.019319 1.989553 1.861485 -0.381932 -0.374950 2.192108 0.461601 1.915066 0.001131 18 H 6.973232 11.342061 0.276771 0.034238 1.345836 0.96656979E+01 0.98399948E+02 1.921974 1.746301 -1.031461 2.366263 0.997352 3.737236 10.279308 0.508520 1.183140 -0.730947 -0.018246 0.047373 -0.039769 0.064488 -0.008597 0.004695 -0.009473 -0.004745 -0.005376 -0.009703 -0.006244 0.015947 2.010941 1.648915 -0.065551 0.058612 2.277966 -0.754357 2.105942 0.001647 19 H 2.590990 7.312568 1.949241 0.031229 1.198126 0.83831546E+01 0.83830386E+02 1.895503 1.710517 -1.192671 2.289815 0.995141 3.993585 11.534735 0.467987 1.308816 -0.700223 -0.044477 -0.021252 -0.036658 0.061430 0.005440 0.005071 -0.003805 0.007249 0.003345 -0.010148 0.002501 0.007647 2.005872 2.380816 0.366424 0.621595 1.611689 0.325634 2.025111 0.000810 20 H 5.366838 0.180689 3.549187 0.035232 1.287227 0.94028859E+01 0.93862455E+02 1.785451 1.664477 -0.795384 2.472122 0.999541 3.456695 9.030662 0.555328 1.104907 -0.753098 0.015140 0.037240 -0.047685 0.062369 0.004487 -0.001366 -0.008460 -0.013813 -0.007366 -0.007921 -0.005976 0.013897 1.821284 1.473064 0.091746 -0.266245 1.687628 -0.390067 2.303160 0.001449 21 H 1.188237 10.579288 6.744639 0.031447 1.280964 0.91849289E+01 0.91857229E+02 1.825683 1.676870 -0.900276 2.420332 0.998876 3.605718 9.669558 0.533476 1.148032 -0.740187 -0.058639 0.014297 0.010420 0.061250 -0.008071 -0.003793 0.001288 0.005473 -0.004921 -0.007950 -0.002605 0.010555 1.884709 2.665629 -0.187777 -0.079699 1.494234 0.149480 1.494264 0.001113 22 H 6.972243 5.865672 4.093850 0.031296 1.260678 0.90815495E+01 0.90790139E+02 1.830714 1.686958 -0.727335 2.503667 0.999720 3.575183 9.663386 0.521372 1.175113 -0.734074 0.042617 -0.022711 -0.037022 0.060849 -0.005773 -0.006893 0.002791 0.000975 -0.009197 -0.008030 -0.002881 0.010911 1.892155 2.041297 -0.214031 -0.653691 1.535051 0.148708 2.100117 0.001096 23 H 6.527396 8.955164 8.442270 0.033758 1.395554 0.10314341E+02 0.10601340E+03 1.927734 1.775507 -0.979812 2.387288 0.998030 3.645016 9.856825 0.519939 1.146132 -0.741704 0.040356 0.027635 0.043195 0.065254 0.002915 0.015765 0.001385 0.010120 0.007809 -0.012767 -0.006555 0.019321 1.989560 1.861491 0.381934 0.374951 2.192117 0.461604 1.915073 0.001138 24 H 2.030482 5.587996 7.123535 0.034252 1.345785 0.96652541E+01 0.98394396E+02 1.921936 1.746269 -1.031408 2.366294 0.997353 3.737152 10.279056 0.508521 1.183151 -0.730945 -0.018244 -0.047374 0.039769 0.064488 0.008597 -0.004694 -0.009473 -0.004742 -0.005380 -0.009703 -0.006243 0.015946 2.010899 1.648882 0.065549 -0.058611 2.277918 -0.754334 2.105897 0.001653 25 H 2.351760 1.426225 9.349547 0.031227 1.198137 0.83832478E+01 0.83831554E+02 1.895514 1.710525 -1.192672 2.289812 0.995141 3.993614 11.534836 0.467986 1.308814 -0.700223 0.044476 -0.021251 -0.036657 0.061429 -0.005441 -0.005070 -0.003805 0.007250 0.003353 -0.010149 0.002502 0.007646 2.005883 2.380831 -0.366426 -0.621598 1.611697 0.325636 2.025122 0.000819 26 H 9.461412 5.702547 10.949493 0.035240 1.287237 0.94029839E+01 0.93863649E+02 1.785454 1.664481 -0.795373 2.472125 0.999541 3.456715 9.030716 0.555330 1.104900 -0.753099 -0.015139 0.037240 -0.047684 0.062368 -0.004487 0.001366 -0.008460 -0.013813 -0.007364 -0.007921 -0.005976 0.013897 1.821288 1.473067 -0.091746 0.266245 1.687633 -0.390068 2.303162 0.001458 27 H 3.754513 4.692945 14.144946 0.031445 1.280950 0.91848114E+01 0.91855830E+02 1.825678 1.676866 -0.900266 2.420339 0.998876 3.605697 9.669514 0.533473 1.148041 -0.740184 0.058640 0.014297 0.010419 0.061250 0.008071 0.003793 0.001288 0.005474 -0.004919 -0.007950 -0.002604 0.010555 1.884704 2.665619 0.187777 0.079700 1.494231 0.149479 1.494261 0.001108 28 H 7.856007 -0.020670 11.494156 0.031301 1.260673 0.90815132E+01 0.90789671E+02 1.830707 1.686952 -0.727327 2.503670 0.999720 3.575178 9.663362 0.521374 1.175110 -0.734074 -0.042618 -0.022709 -0.037021 0.060849 0.005773 0.006893 0.002790 0.000974 -0.009198 -0.008031 -0.002880 0.010911 1.892147 2.041288 0.214030 0.653686 1.535046 0.148706 2.100108 0.001106 29 H 8.300854 3.433306 1.041963 0.033762 1.395519 0.10314032E+02 0.10600950E+03 1.927710 1.775487 -0.979761 2.387315 0.998030 3.644964 9.856672 0.519938 1.146141 -0.741702 -0.040357 0.027636 0.043193 0.065254 -0.002913 -0.015764 0.001384 0.010119 0.007807 -0.012767 -0.006553 0.019320 1.989535 1.861469 -0.381927 -0.374945 2.192086 0.461595 1.915050 0.001128 30 H 2.912268 -0.298346 14.523842 0.034251 1.345808 0.96654464E+01 0.98396792E+02 1.921951 1.746281 -1.031456 2.366271 0.997352 3.737183 10.279146 0.508522 1.183144 -0.730946 0.018247 -0.047375 0.039769 0.064489 -0.008598 0.004695 -0.009472 -0.004746 -0.005376 -0.009702 -0.006245 0.015947 2.010916 1.648894 -0.065551 0.058612 2.277937 -0.754344 2.105915 0.001648 31 H 7.294510 3.731147 12.851372 0.031226 1.198140 0.83832758E+01 0.83831878E+02 1.895515 1.710526 -1.192659 2.289817 0.995141 3.993615 11.534830 0.467987 1.308811 -0.700224 0.044476 0.021250 0.036658 0.061428 0.005440 0.005070 -0.003805 0.007250 0.003349 -0.010148 0.002502 0.007647 2.005884 2.380833 0.366427 0.621599 1.611698 0.325637 2.025123 0.000815 32 H 4.518662 10.863026 11.251426 0.035234 1.287231 0.94029278E+01 0.93863026E+02 1.785457 1.664483 -0.795356 2.472133 0.999541 3.456705 9.030711 0.555326 1.104910 -0.753097 -0.015139 -0.037240 0.047684 0.062368 0.004486 -0.001366 -0.008460 -0.013814 -0.007365 -0.007921 -0.005976 0.013897 1.821291 1.473069 0.091746 -0.266246 1.687635 -0.390069 2.303169 0.001456 33 H 8.697263 0.464427 8.055974 0.031440 1.280965 0.91849292E+01 0.91857251E+02 1.825687 1.676872 -0.900272 2.420334 0.998876 3.605718 9.669565 0.533474 1.148036 -0.740186 0.058639 -0.014296 -0.010419 0.061250 -0.008071 -0.003793 0.001287 0.005473 -0.004919 -0.007950 -0.002604 0.010554 1.884713 2.665637 -0.187778 -0.079700 1.494237 0.149480 1.494266 0.001114 34 H 2.913257 5.178043 10.706763 0.031296 1.260670 0.90814753E+01 0.90789227E+02 1.830708 1.686953 -0.727315 2.503676 0.999720 3.575168 9.663342 0.521372 1.175116 -0.734073 -0.042618 0.022710 0.037022 0.060849 -0.005772 -0.006893 0.002790 0.000976 -0.009196 -0.008030 -0.002880 0.010910 1.892149 2.041291 -0.214031 -0.653688 1.535046 0.148707 2.100110 0.001108 35 H 3.358104 2.088551 6.358343 0.033756 1.395562 0.10314410E+02 0.10601426E+03 1.927739 1.775512 -0.979809 2.387287 0.998030 3.645030 9.856864 0.519939 1.146130 -0.741705 -0.040356 -0.027634 -0.043194 0.065253 0.002915 0.015764 0.001385 0.010120 0.007809 -0.012766 -0.006554 0.019321 1.989565 1.861495 0.381935 0.374953 2.192123 0.461605 1.915078 0.001135 36 H 7.855018 5.455719 7.677078 0.034253 1.345788 0.96652791E+01 0.98394695E+02 1.921936 1.746269 -1.031403 2.366295 0.997353 3.737158 10.279068 0.508522 1.183148 -0.730945 0.018244 0.047374 -0.039769 0.064488 0.008596 -0.004694 -0.009473 -0.004742 -0.005381 -0.009703 -0.006243 0.015946 2.010899 1.648883 0.065549 -0.058611 2.277918 -0.754334 2.105896 0.001650 37 C 8.222759 9.296902 4.914396 0.526706 19.398390 0.21446381E+03 0.42901262E+04 6.589526 5.140320 0.253647 2.149076 0.999571 22.127978 61.659477 0.662724 0.462017 -1.021307 0.044541 -0.017754 -0.049337 0.068799 0.045267 -0.028096 -0.037902 -0.171709 -0.155223 -0.084912 -0.048353 0.133265 7.321561 9.565016 -1.092961 0.516487 4.117104 1.006945 8.282562 -0.012442 38 C 0.202653 5.811923 3.080008 0.520388 18.977656 0.20606357E+03 0.40719561E+04 6.411592 5.004338 0.366587 2.184720 0.999859 21.933007 60.299148 0.680113 0.455746 -1.027107 -0.011087 0.043173 -0.045190 0.063474 0.006832 -0.040203 -0.025823 0.167385 -0.183409 -0.086967 -0.036922 0.123889 7.095584 4.065147 0.166897 1.049780 8.627468 1.805464 8.594138 -0.008325 39 C 7.036499 6.544877 0.741511 0.522021 19.825470 0.20474214E+03 0.40329456E+04 6.567664 4.952037 0.476081 2.220244 0.999847 21.807366 59.549028 0.692308 0.449150 -1.032493 0.061850 0.031348 0.005147 0.069531 0.003349 0.023409 -0.103625 -0.079620 0.064793 -0.088356 -0.041710 0.130066 7.465640 7.954212 -0.658612 -1.089294 7.135955 3.679078 7.306752 -0.016104 40 C 1.396821 10.783044 2.686311 0.522331 18.932844 0.20336308E+03 0.39962624E+04 6.349446 4.926060 0.581727 2.257247 0.999756 21.674448 58.982718 0.696571 0.447465 -1.034177 -0.048693 -0.030339 -0.036922 0.068225 -0.052855 -0.067036 0.062172 0.087237 -0.069399 -0.090480 -0.040298 0.130778 7.066162 5.508370 0.873575 1.763695 7.896217 -2.554877 7.793900 -0.018622 41 C 1.030069 8.110109 14.313673 0.530483 19.756603 0.21252277E+03 0.42428442E+04 6.658514 5.119760 0.236742 2.138911 0.999738 22.246663 61.985704 0.663330 0.462514 -1.020744 -0.052528 0.025196 0.036927 0.068976 0.002285 0.079652 0.007397 0.146691 0.097276 -0.090071 -0.035511 0.125582 7.484609 5.234672 0.223675 -1.613408 11.433056 -0.513372 5.786100 -0.013564 42 C 7.141285 10.641812 0.865688 0.534627 19.764531 0.21030072E+03 0.41817532E+04 6.637224 5.076550 0.212128 2.132569 0.999731 22.026609 60.977684 0.670287 0.459545 -1.023785 0.024299 -0.049095 0.036605 0.065884 0.004977 0.041344 0.096156 -0.094156 0.139497 -0.093331 -0.044358 0.137688 7.449530 9.388839 0.556707 -1.762293 6.525929 -2.768228 6.433823 0.000793 43 C 3.280009 7.633156 2.485911 0.526699 19.398318 0.21446301E+03 0.42901060E+04 6.589512 5.140313 0.253681 2.149088 0.999571 22.127921 61.659286 0.662724 0.462017 -1.021307 0.044539 0.017751 0.049337 0.068796 -0.045273 0.028098 -0.037898 -0.171715 -0.155228 -0.084916 -0.048353 0.133270 7.321543 9.564987 1.092953 -0.516498 4.117096 1.006941 8.282548 -0.012431 44 C 5.145403 11.118135 4.320299 0.520411 18.977152 0.20605722E+03 0.40717981E+04 6.411495 5.004272 0.366623 2.184742 0.999859 21.932550 60.297591 0.680115 0.455748 -1.027107 -0.011086 -0.043175 0.045185 0.063472 -0.006834 0.040204 -0.025818 0.167395 -0.183429 -0.086967 -0.036930 0.123897 7.095470 4.065091 -0.166892 -1.049761 8.627316 1.805426 8.594003 -0.008290 45 C 2.093749 10.385181 6.658796 0.522033 19.825562 0.20474307E+03 0.40329678E+04 6.567666 4.952036 0.476108 2.220251 0.999847 21.807477 59.549330 0.692310 0.449148 -1.032494 0.061852 -0.031344 -0.005147 0.069531 -0.003352 -0.023412 -0.103625 -0.079616 0.064791 -0.088360 -0.041705 0.130066 7.465644 7.954219 0.658623 1.089305 7.135957 3.679079 7.306754 -0.016060 46 C 6.339571 6.147013 4.713995 0.522329 18.932669 0.20336089E+03 0.39962115E+04 6.349436 4.926054 0.581704 2.257242 0.999756 21.674309 58.982415 0.696567 0.447468 -1.034174 -0.048694 0.030338 0.036920 0.068224 0.052857 0.067042 0.062172 0.087232 -0.069395 -0.090479 -0.040304 0.130783 7.066150 5.508367 -0.873575 -1.763695 7.896199 -2.554864 7.793884 -0.018606 47 C 5.972819 8.455463 7.887247 0.530490 19.756509 0.21252144E+03 0.42428138E+04 6.658512 5.119758 0.236694 2.138896 0.999738 22.246606 61.985650 0.663327 0.462517 -1.020742 -0.052532 -0.025199 -0.036928 0.068980 -0.002286 -0.079648 0.007397 0.146702 0.097288 -0.090079 -0.035504 0.125583 7.484607 5.234670 -0.223671 1.613403 11.433057 -0.513363 5.786093 -0.013535 48 C 2.198535 6.288246 6.534619 0.534656 19.764300 0.21029818E+03 0.41816880E+04 6.637163 5.076512 0.212191 2.132596 0.999731 22.026414 60.976944 0.670291 0.459543 -1.023787 0.024302 0.049089 -0.036598 0.065876 -0.004986 -0.041335 0.096159 -0.094147 0.139488 -0.093317 -0.044371 0.137687 7.449458 9.388750 -0.556705 1.762279 6.525864 -2.768190 6.433760 0.000841 49 C 1.662741 1.746813 9.886217 0.526692 19.398579 0.21446632E+03 0.42901930E+04 6.589587 5.140366 0.253597 2.149058 0.999571 22.128174 61.660327 0.662717 0.462019 -1.021305 -0.044539 0.017760 0.049339 0.068801 0.045265 -0.028094 -0.037897 -0.171702 -0.155218 -0.084908 -0.048351 0.133259 7.321630 9.565117 -1.092968 0.516500 4.117138 1.006954 8.282635 -0.012436 50 C 9.682847 5.231792 11.720605 0.520401 18.977395 0.20606055E+03 0.40718793E+04 6.411532 5.004301 0.366628 2.184739 0.999859 21.932758 60.298237 0.680116 0.455746 -1.027108 0.011084 -0.043174 0.045187 0.063472 0.006834 -0.040204 -0.025821 0.167389 -0.183420 -0.086967 -0.036926 0.123893 7.095512 4.065114 0.166895 1.049767 8.627378 1.805437 8.594043 -0.008293 51 C 2.849001 4.498838 14.059102 0.522023 19.825586 0.20474348E+03 0.40329788E+04 6.567682 4.952048 0.476093 2.220246 0.999847 21.807483 59.549413 0.692308 0.449150 -1.032493 -0.061851 -0.031343 -0.005150 0.069530 0.003349 0.023410 -0.103625 -0.079616 0.064801 -0.088357 -0.041710 0.130067 7.465661 7.954230 -0.658621 -1.089305 7.135976 3.679092 7.306778 -0.016085 52 C 8.488679 0.260671 12.114302 0.522328 18.932863 0.20336342E+03 0.39962738E+04 6.349471 4.926080 0.581698 2.257238 0.999756 21.674484 58.982991 0.696566 0.447467 -1.034174 0.048690 0.030340 0.036921 0.068223 -0.052857 -0.067040 0.062169 0.087237 -0.069396 -0.090477 -0.040304 0.130781 7.066190 5.508388 0.873574 1.763698 7.896252 -2.554895 7.793930 -0.018594 53 C 8.855431 2.933606 0.486940 0.530493 19.756492 0.21252168E+03 0.42428180E+04 6.658497 5.119752 0.236732 2.138910 0.999738 22.246593 61.985526 0.663329 0.462515 -1.020743 0.052525 -0.025192 -0.036928 0.068973 0.002290 0.079653 0.007394 0.146692 0.097269 -0.090070 -0.035514 0.125584 7.484586 5.234658 0.223675 -1.613397 11.433018 -0.513365 5.786083 -0.013544 54 C 2.744215 0.401903 13.934925 0.534664 19.764200 0.21029686E+03 0.41816558E+04 6.637146 5.076500 0.212186 2.132595 0.999731 22.026342 60.976736 0.670291 0.459544 -1.023786 -0.024298 0.049090 -0.036602 0.065879 0.004980 0.041348 0.096163 -0.094152 0.139491 -0.093332 -0.044362 0.137694 7.449438 9.388715 0.556698 -1.762265 6.525851 -2.768187 6.433746 0.000845 55 C 6.605491 3.410559 12.314702 0.526687 19.398520 0.21446553E+03 0.42901717E+04 6.589567 5.140351 0.253632 2.149068 0.999571 22.128115 61.660059 0.662719 0.462018 -1.021305 -0.044540 -0.017757 -0.049337 0.068799 -0.045271 0.028097 -0.037899 -0.171706 -0.155218 -0.084913 -0.048351 0.133264 7.321606 9.565082 1.092961 -0.516501 4.117125 1.006950 8.282612 -0.012452 56 C 4.740097 -0.074420 10.480314 0.520403 18.977261 0.20605858E+03 0.40718330E+04 6.411520 5.004289 0.366619 2.184739 0.999859 21.932666 60.298036 0.680114 0.455749 -1.027106 0.011088 0.043173 -0.045185 0.063471 -0.006835 0.040203 -0.025818 0.167389 -0.183417 -0.086963 -0.036929 0.123892 7.095499 4.065107 -0.166895 -1.049766 8.627354 1.805438 8.594037 -0.008293 57 C 7.791751 0.658534 8.141817 0.522029 19.825418 0.20474131E+03 0.40329255E+04 6.567649 4.952025 0.476107 2.220253 0.999847 21.807357 59.549001 0.692309 0.449150 -1.032493 -0.061851 0.031345 0.005147 0.069531 -0.003351 -0.023410 -0.103628 -0.079615 0.064791 -0.088361 -0.041708 0.130069 7.465623 7.954206 0.658616 1.089299 7.135932 3.679062 7.306729 -0.016059 58 C 3.545929 4.896702 10.086618 0.522333 18.932582 0.20335984E+03 0.39961855E+04 6.349417 4.926042 0.581727 2.257251 0.999756 21.674237 58.982175 0.696568 0.447468 -1.034174 0.048693 -0.030338 -0.036919 0.068223 0.052858 0.067043 0.062171 0.087236 -0.069394 -0.090478 -0.040306 0.130785 7.066127 5.508351 -0.873570 -1.763689 7.896173 -2.554854 7.793858 -0.018578 59 C 3.912681 2.588252 6.913366 0.530483 19.756600 0.21252262E+03 0.42428437E+04 6.658533 5.119773 0.236697 2.138896 0.999738 22.246693 61.985969 0.663326 0.462517 -1.020742 0.052530 0.025200 0.036928 0.068979 -0.002287 -0.079649 0.007396 0.146704 0.097287 -0.090080 -0.035504 0.125584 7.484630 5.234686 -0.223672 1.613410 11.433091 -0.513369 5.786114 -0.013546 60 C 7.686965 4.755469 8.265994 0.534650 19.764356 0.21029880E+03 0.41817053E+04 6.637189 5.076530 0.212154 2.132583 0.999731 22.026462 60.977206 0.670287 0.459545 -1.023785 -0.024304 -0.049092 0.036598 0.065879 -0.004986 -0.041337 0.096159 -0.094147 0.139486 -0.093318 -0.044370 0.137688 7.449489 9.388793 -0.556709 1.762288 6.525889 -2.768202 6.433784 0.000830 61 O 7.956246 9.120782 3.681208 -0.541459 39.238003 0.61805763E+03 0.15426348E+05 9.229559 7.762511 -0.118993 2.006214 0.997308 28.222318 76.260239 0.671220 0.365600 -1.130758 0.031309 0.013424 0.056136 0.065664 0.034250 0.021629 -0.004181 -0.095909 0.103536 -0.080353 0.037199 0.043154 10.171658 9.881386 0.370439 1.197263 5.859003 1.617575 14.774585 0.050388 62 O 9.309966 9.083074 5.467198 -0.487267 31.874137 0.45067736E+03 0.10349887E+05 7.919412 6.506780 0.516229 2.235314 0.998416 26.138727 66.801773 0.757074 0.352288 -1.146226 -0.040868 -0.005281 -0.038423 0.056341 0.002449 0.048184 -0.039530 0.002515 -0.231402 -0.104671 0.040621 0.064050 8.837616 14.562847 -1.471215 2.124912 5.187660 0.097408 6.762341 0.033308 63 O 0.100041 7.079657 3.188940 -0.550236 42.525234 0.67147681E+03 0.17119436E+05 9.757957 8.119778 -0.214121 1.971738 0.996327 28.722263 78.571887 0.652468 0.368204 -1.128172 0.000258 -0.061602 -0.015636 0.063556 0.003607 -0.033229 0.013646 -0.034137 -0.176904 -0.073677 0.025373 0.048303 10.831923 7.944532 0.091905 1.526564 15.924318 2.075637 8.626920 0.050752 64 O 0.039147 5.152801 2.059061 -0.488045 33.236245 0.45615675E+03 0.10506027E+05 8.144757 6.557461 0.470873 2.217727 0.998353 26.204050 67.036512 0.752303 0.353499 -1.145395 0.010484 0.041419 0.033563 0.054332 0.023653 -0.016033 0.061746 0.099836 0.051841 -0.098884 0.046064 0.052820 9.219839 5.314533 0.931246 1.194200 9.280255 4.954580 13.064728 0.027945 65 O 7.356493 7.424725 1.605867 -0.546810 43.440026 0.64574429E+03 0.16256202E+05 9.841004 7.893009 0.034968 2.053579 0.996604 28.300657 76.205817 0.672499 0.361789 -1.136425 -0.002738 -0.046128 -0.052620 0.070029 0.002607 0.028466 0.003083 -0.094745 0.147878 -0.078401 0.022376 0.056025 11.306061 9.391452 0.739602 -0.436595 12.189463 6.294902 12.337269 0.047332 66 O 7.812610 5.923617 0.003700 -0.490668 34.440242 0.47716788E+03 0.11113603E+05 8.359318 6.728100 0.444437 2.211731 0.997819 26.297685 67.638198 0.739226 0.355750 -1.143658 -0.018821 0.045692 0.028133 0.056864 -0.053909 -0.049733 -0.025674 -0.048652 0.037358 -0.094452 0.039748 0.054705 9.490851 10.159802 -3.302927 -3.204920 9.145840 4.193632 9.166911 0.030405 67 O 0.865179 9.641849 2.886860 -0.546977 40.597838 0.65335736E+03 0.16508447E+05 9.395403 7.971023 -0.123806 2.004108 0.996486 28.333695 76.621873 0.664725 0.364677 -1.133322 0.019517 0.058762 -0.023984 0.066401 -0.001467 -0.051426 0.000695 -0.051276 -0.163630 -0.085052 0.032017 0.053035 10.293066 8.719217 2.935949 0.568659 13.754941 -3.041547 8.405039 0.048224 68 O 1.157394 0.140959 1.752985 -0.487775 31.618470 0.43038293E+03 0.97608984E+04 7.822629 6.321203 0.515955 2.228011 0.999046 26.078562 66.017214 0.775703 0.348158 -1.150756 -0.007521 -0.035968 0.036510 0.051800 -0.065622 -0.038988 -0.042719 0.017295 0.093688 -0.106145 0.050361 0.055785 8.852598 5.730187 -1.043534 2.049398 8.936555 -5.001082 11.891054 0.029642 69 O 0.287569 7.824449 0.337306 -0.544416 40.598259 0.65549421E+03 0.16612700E+05 9.497076 8.024227 -0.243462 1.967481 0.995688 28.522275 77.809418 0.656094 0.368357 -1.127981 0.022870 0.039420 -0.045606 0.064474 0.029636 0.011270 -0.044521 0.054991 0.058206 -0.072581 0.027647 0.044934 10.497084 8.351408 1.908378 -3.031245 12.601829 -0.931034 10.538016 0.053320 70 O 1.072774 9.337714 14.194528 -0.495517 34.860583 0.46697196E+03 0.10817684E+05 8.425968 6.629735 0.542317 2.239260 0.998626 26.350719 67.594738 0.749083 0.352966 -1.145894 -0.017166 -0.052278 0.006438 0.055399 0.011458 0.075807 -0.007693 -0.049868 -0.095084 -0.098310 0.041176 0.057134 9.717219 5.656993 -0.053278 -0.330613 17.869013 -1.434240 5.625651 0.030772 71 O 8.351567 10.248589 0.957600 -0.530981 39.370974 0.61414331E+03 0.15291930E+05 9.247687 7.724734 -0.246814 1.972029 0.995844 27.975458 75.303090 0.675126 0.364358 -1.132638 -0.063678 0.013081 -0.001116 0.065017 -0.015845 0.013732 0.060202 0.050872 -0.006905 -0.078666 0.030754 0.047913 10.222460 14.001439 -1.272104 -0.829722 9.341496 -2.607403 7.324444 0.052634 72 O 6.168849 10.188758 1.478581 -0.481052 31.866719 0.43795343E+03 0.99725706E+04 7.884286 6.390031 0.559891 2.253029 0.998895 25.830373 65.447098 0.769339 0.349630 -1.149936 0.049303 0.002471 -0.019554 0.053097 0.066903 -0.047247 0.038177 -0.014582 0.079326 -0.107921 0.051107 0.056813 8.878558 10.628157 2.574788 -3.946023 7.154869 -3.001717 8.852647 0.034720 73 O 3.013496 7.809275 3.719098 -0.541462 39.238695 0.61807085E+03 0.15426773E+05 9.229688 7.762613 -0.119146 2.006159 0.997308 28.222614 76.261463 0.671213 0.365602 -1.130756 0.031323 -0.013414 -0.056136 0.065668 -0.034254 -0.021612 -0.004171 -0.095881 0.103557 -0.080340 0.037190 0.043150 10.171806 9.881549 -0.370444 -1.197270 5.859079 1.617604 14.774792 0.050413 74 O 4.367216 7.846983 1.933108 -0.487266 31.873413 0.45066504E+03 0.10349533E+05 7.919315 6.506708 0.516157 2.235302 0.998416 26.138309 66.800483 0.757076 0.352290 -1.146225 -0.040854 0.005277 0.038429 0.056336 -0.002451 -0.048179 -0.039530 0.002525 -0.231466 -0.104684 0.040632 0.064052 8.837502 14.562634 1.471184 -2.124903 5.187601 0.097404 6.762271 0.033290 75 O 5.042791 9.850400 4.211366 -0.550255 42.525219 0.67147906E+03 0.17119474E+05 9.757874 8.119729 -0.213921 1.971797 0.996328 28.722349 78.571571 0.652479 0.368198 -1.128179 0.000263 0.061618 0.015614 0.063566 -0.003601 0.033228 0.013658 -0.034101 -0.176906 -0.073676 0.025387 0.048289 10.831818 7.944480 -0.091903 -1.526546 15.924127 2.075610 8.626846 0.050764 76 O 4.981897 0.369056 5.341245 -0.488034 33.235777 0.45614999E+03 0.10505836E+05 8.144701 6.557431 0.470811 2.217712 0.998353 26.203821 67.035872 0.752302 0.353501 -1.145393 0.010496 -0.041416 -0.033553 0.054326 -0.023644 0.016048 0.061745 0.099839 0.051869 -0.098885 0.046049 0.052837 9.219764 5.314508 -0.931238 -1.194189 9.280178 4.954517 13.064608 0.027955 77 O 2.413743 9.505333 5.794440 -0.546818 43.441216 0.64576489E+03 0.16256851E+05 9.841160 7.893120 0.035082 2.053601 0.996606 28.301161 76.207478 0.672496 0.361788 -1.136426 -0.002733 0.046126 0.052612 0.070022 -0.002599 -0.028463 0.003092 -0.094755 0.147891 -0.078406 0.022378 0.056028 11.306255 9.391616 -0.739590 0.436636 12.189665 6.295030 12.337484 0.047361 78 O 2.869860 11.006441 7.396606 -0.490664 34.440503 0.47717102E+03 0.11113699E+05 8.359374 6.728135 0.444381 2.211712 0.997819 26.297737 67.638493 0.739222 0.355751 -1.143656 -0.018817 -0.045700 -0.028125 0.056864 0.053897 0.049743 -0.025668 -0.048631 0.037375 -0.094445 0.039748 0.054697 9.490923 10.159875 3.302959 3.204953 9.145914 4.193676 9.166980 0.030425 79 O 5.807929 7.288209 4.513447 -0.546996 40.598092 0.65336296E+03 0.16508614E+05 9.395419 7.971039 -0.123720 2.004132 0.996486 28.333818 76.622124 0.664727 0.364676 -1.133324 0.019511 -0.058775 0.023985 0.066411 0.001461 0.051430 0.000706 -0.051234 -0.163614 -0.085046 0.032035 0.053012 10.293083 8.719243 -2.935955 -0.568662 13.754960 -3.041545 8.405047 0.048239 80 O 6.100144 5.380899 5.647322 -0.487793 31.618721 0.43038766E+03 0.97610313E+04 7.822665 6.321232 0.516037 2.228034 0.999046 26.078704 66.017632 0.775703 0.348157 -1.150757 -0.007503 0.035966 -0.036509 0.051796 0.065612 0.039008 -0.042715 0.017289 0.093727 -0.106148 0.050339 0.055808 8.852641 5.730217 1.043538 -2.049412 8.936594 -5.001106 11.891112 0.029648 81 O 5.230319 9.105608 7.063001 -0.544423 40.598919 0.65550725E+03 0.16613129E+05 9.497214 8.024338 -0.243545 1.967451 0.995688 28.522522 77.810558 0.656085 0.368360 -1.127978 0.022857 -0.039438 0.045612 0.064485 -0.029634 -0.011264 -0.044514 0.055020 0.058180 -0.072580 0.027658 0.044922 10.497243 8.351529 -1.908396 3.031293 12.602029 -0.931015 10.538170 0.053346 82 O 6.015524 7.227859 8.006392 -0.495525 34.860386 0.46696864E+03 0.10817580E+05 8.425911 6.629689 0.542450 2.239302 0.998627 26.350718 67.594509 0.749090 0.352964 -1.145896 -0.017147 0.052279 -0.006441 0.055395 -0.011483 -0.075803 -0.007686 -0.049867 -0.095064 -0.098305 0.041164 0.057141 9.717152 5.656957 0.053273 0.330611 17.868890 -1.434224 5.625611 0.030784 83 O 3.408817 6.681468 6.442707 -0.530988 39.371354 0.61415117E+03 0.15292175E+05 9.247748 7.724787 -0.246820 1.972025 0.995844 27.975633 75.303687 0.675123 0.364359 -1.132637 -0.063667 -0.013103 0.001147 0.065012 0.015845 -0.013723 0.060206 0.050877 -0.006909 -0.078669 0.030754 0.047915 10.222529 14.001528 1.272078 0.829759 9.341562 -2.607425 7.324497 0.052655 84 O 1.226099 6.741300 5.921725 -0.481037 31.867056 0.43795973E+03 0.99727527E+04 7.884344 6.390081 0.559843 2.253008 0.998895 25.830534 65.447693 0.769335 0.349631 -1.149936 0.049294 -0.002466 0.019553 0.053088 -0.066900 0.047246 0.038179 -0.014602 0.079292 -0.107917 0.051112 0.056805 8.878623 10.628237 -2.574798 3.946050 7.154919 -3.001734 8.852713 0.034732 85 O 1.929254 1.922933 11.119405 -0.541485 39.239623 0.61808844E+03 0.15427307E+05 9.229770 7.762673 -0.118809 2.006253 0.997311 28.223108 76.262797 0.671218 0.365597 -1.130761 -0.031312 -0.013424 -0.056145 0.065672 0.034244 0.021618 -0.004188 -0.095909 0.103556 -0.080349 0.037209 0.043140 10.171904 9.881660 0.370453 1.197282 5.859121 1.617620 14.774929 0.050417 86 O 0.575534 1.960641 9.333415 -0.487269 31.874043 0.45067512E+03 0.10349823E+05 7.919402 6.506767 0.516230 2.235316 0.998416 26.138646 66.801546 0.757074 0.352288 -1.146226 0.040865 0.005280 0.038426 0.056341 0.002451 0.048184 -0.039526 0.002527 -0.231410 -0.104671 0.040623 0.064048 8.837609 14.562841 -1.471210 2.124925 5.187649 0.097405 6.762338 0.033317 87 O 9.785459 3.964058 11.611673 -0.550232 42.525247 0.67147851E+03 0.17119500E+05 9.757993 8.119819 -0.214212 1.971713 0.996326 28.722255 78.572065 0.652462 0.368207 -1.128170 -0.000262 0.061604 0.015630 0.063556 0.003605 -0.033229 0.013644 -0.034132 -0.176898 -0.073674 0.025375 0.048300 10.831955 7.944581 0.091907 1.526575 15.924333 2.075627 8.626951 0.050779 88 O 9.846353 5.890914 12.741552 -0.488030 33.235548 0.45614638E+03 0.10505725E+05 8.144637 6.557381 0.470891 2.217738 0.998353 26.203800 67.035585 0.752309 0.353499 -1.145396 -0.010485 -0.041413 -0.033559 0.054325 0.023652 -0.016032 0.061748 0.099841 0.051839 -0.098886 0.046066 0.052820 9.219690 5.314468 0.931232 1.194178 9.280113 4.954474 13.064488 0.027956 89 O 2.529007 3.618990 13.194746 -0.546826 43.441482 0.64576941E+03 0.16256994E+05 9.841201 7.893150 0.035090 2.053601 0.996606 28.301269 76.207865 0.672495 0.361788 -1.136426 0.002743 0.046129 0.052611 0.070024 0.002599 0.028458 0.003082 -0.094754 0.147867 -0.078400 0.022383 0.056017 11.306303 9.391662 0.739602 -0.436637 12.189707 6.295056 12.337539 0.047354 90 O 2.072890 5.484583 -0.003700 -0.490663 34.440385 0.47716960E+03 0.11113654E+05 8.359345 6.728115 0.444425 2.211727 0.997819 26.297719 67.638353 0.739225 0.355750 -1.143658 0.018820 -0.045692 -0.028135 0.056864 -0.053909 -0.049733 -0.025671 -0.048647 0.037364 -0.094451 0.039746 0.054705 9.490887 10.159828 -3.302940 -3.204942 9.145878 4.193661 9.166955 0.030406 91 O 9.020321 1.401866 11.913753 -0.547003 40.598986 0.65338039E+03 0.16509164E+05 9.395531 7.971125 -0.123601 2.004158 0.996488 28.334261 76.623559 0.664726 0.364674 -1.133326 -0.019523 -0.058765 0.023984 0.066406 -0.001474 -0.051431 0.000706 -0.051267 -0.163645 -0.085058 0.032024 0.053035 10.293211 8.719345 2.935983 0.568676 13.755127 -3.041607 8.405162 0.048239 92 O 8.728106 10.902756 13.047628 -0.487778 31.618629 0.43038556E+03 0.97609760E+04 7.822666 6.321231 0.515930 2.228003 0.999046 26.078589 66.017405 0.775700 0.348158 -1.150755 0.007515 0.035965 -0.036508 0.051796 -0.065622 -0.038988 -0.042722 0.017294 0.093688 -0.106146 0.050361 0.055785 8.852643 5.730213 -1.043536 2.049404 8.936609 -5.001115 11.891107 0.029650 93 O 9.597931 3.219266 14.463307 -0.544430 40.599469 0.65551886E+03 0.16613495E+05 9.497283 8.024395 -0.243533 1.967450 0.995688 28.522800 77.811453 0.656084 0.368359 -1.127979 -0.022875 -0.039414 0.045612 0.064476 0.029635 0.011268 -0.044520 0.054995 0.058223 -0.072582 0.027646 0.044936 10.497321 8.351576 1.908401 -3.031308 12.602135 -0.931005 10.538252 0.053342 94 O 8.812726 1.706001 0.606085 -0.495506 34.860250 0.46696714E+03 0.10817543E+05 8.425917 6.629700 0.542303 2.239258 0.998626 26.350593 67.594308 0.749085 0.352966 -1.145894 0.017154 0.052271 -0.006435 0.055389 0.011459 0.075809 -0.007693 -0.049869 -0.095085 -0.098312 0.041177 0.057136 9.717154 5.656964 -0.053262 -0.330613 17.868878 -1.434230 5.625620 0.030772 95 O 1.533933 0.795126 13.843013 -0.530987 39.371981 0.61416364E+03 0.15292569E+05 9.247847 7.724866 -0.246856 1.972006 0.995845 27.975925 75.304769 0.675119 0.364359 -1.132637 0.063676 -0.013090 0.001117 0.065017 -0.015844 0.013732 0.060205 0.050864 -0.006880 -0.078666 0.030745 0.047921 10.222642 14.001649 -1.272100 -0.829754 9.341690 -2.607480 7.324587 0.052663 96 O 3.716651 0.854957 13.322032 -0.481030 31.866223 0.43794573E+03 0.99723509E+04 7.884211 6.389980 0.559863 2.253025 0.998895 25.830149 65.446377 0.769341 0.349631 -1.149936 -0.049295 -0.002467 0.019552 0.053088 0.066901 -0.047246 0.038180 -0.014600 0.079336 -0.107922 0.051115 0.056807 8.878466 10.628056 2.574751 -3.945971 7.154793 -3.001669 8.852550 0.034732 97 O 6.872004 3.234440 11.081515 -0.541460 39.238837 0.61807318E+03 0.15426852E+05 9.229726 7.762640 -0.119136 2.006163 0.997308 28.222647 76.261711 0.671210 0.365603 -1.130754 -0.031324 0.013413 0.056139 0.065671 -0.034255 -0.021609 -0.004173 -0.095877 0.103553 -0.080338 0.037191 0.043147 10.171851 9.881603 -0.370448 -1.197274 5.859097 1.617610 14.774852 0.050412 98 O 5.518284 3.196732 12.867505 -0.487276 31.873947 0.45067387E+03 0.10349781E+05 7.919361 6.506736 0.516372 2.235358 0.998417 26.138710 66.801525 0.757080 0.352286 -1.146229 0.040863 -0.005277 -0.038426 0.056340 -0.002461 -0.048182 -0.039535 0.002522 -0.231424 -0.104679 0.040636 0.064043 8.837559 14.562750 1.471193 -2.124916 5.187623 0.097406 6.762305 0.033304 99 O 4.842709 1.193315 10.589247 -0.550251 42.525679 0.67148710E+03 0.17119744E+05 9.757970 8.119798 -0.213981 1.971775 0.996328 28.722528 78.572409 0.652473 0.368200 -1.128177 -0.000264 -0.061612 -0.015612 0.063560 -0.003605 0.033224 0.013657 -0.034114 -0.176896 -0.073672 0.025378 0.048294 10.831932 7.944566 -0.091912 -1.526569 15.924300 2.075646 8.626931 0.050770 100 O 4.903603 10.674659 9.459368 -0.488038 33.236048 0.45615408E+03 0.10505955E+05 8.144748 6.557462 0.470806 2.217709 0.998353 26.203917 67.036234 0.752300 0.353501 -1.145393 -0.010494 0.041420 0.033555 0.054329 -0.023644 0.016046 0.061744 0.099835 0.051875 -0.098883 0.046047 0.052836 9.219823 5.314533 -0.931246 -1.194198 9.280243 4.954560 13.064691 0.027958 101 O 7.471757 1.538382 9.006173 -0.546817 43.440950 0.64576043E+03 0.16256713E+05 9.841136 7.893105 0.035040 2.053591 0.996606 28.301041 76.207145 0.672495 0.361789 -1.136425 0.002733 -0.046122 -0.052615 0.070022 -0.002602 -0.028455 0.003092 -0.094744 0.147885 -0.078397 0.022373 0.056024 11.306223 9.391600 -0.739596 0.436629 12.189622 6.295003 12.337447 0.047356 102 O 7.015640 0.037274 7.404007 -0.490671 34.440469 0.47717101E+03 0.11113698E+05 8.359367 6.728133 0.444389 2.211714 0.997819 26.297747 67.638500 0.739223 0.355751 -1.143657 0.018813 0.045702 0.028127 0.056866 0.053898 0.049744 -0.025669 -0.048630 0.037372 -0.094446 0.039749 0.054698 9.490912 10.159871 3.302953 3.204946 9.145899 4.193665 9.166965 0.030417 103 O 4.077571 3.755506 10.287166 -0.546989 40.598174 0.65336493E+03 0.16508686E+05 9.395456 7.971072 -0.123737 2.004126 0.996487 28.333849 76.622402 0.664723 0.364677 -1.133322 -0.019511 0.058770 -0.023982 0.066405 0.001461 0.051433 0.000707 -0.051247 -0.163611 -0.085050 0.032033 0.053017 10.293123 8.719284 -2.935958 -0.568671 13.755006 -3.041560 8.405080 0.048246 104 O 3.785356 5.662816 9.153291 -0.487796 31.618770 0.43038867E+03 0.97610597E+04 7.822671 6.321238 0.516027 2.228030 0.999046 26.078741 66.017740 0.775702 0.348157 -1.150757 0.007503 -0.035967 0.036508 0.051795 0.065614 0.039008 -0.042716 0.017291 0.093730 -0.106150 0.050340 0.055809 8.852646 5.730221 1.043538 -2.049412 8.936602 -5.001108 11.891113 0.029659 105 O 4.655181 1.938107 7.737612 -0.544416 40.598858 0.65550578E+03 0.16613085E+05 9.497210 8.024333 -0.243558 1.967447 0.995688 28.522497 77.810506 0.656084 0.368360 -1.127978 -0.022854 0.039436 -0.045607 0.064479 -0.029636 -0.011259 -0.044517 0.055021 0.058183 -0.072583 0.027655 0.044928 10.497237 8.351528 -1.908396 3.031296 12.602015 -0.931027 10.538170 0.053343 106 O 3.869976 3.815856 6.794221 -0.495527 34.860520 0.46697097E+03 0.10817648E+05 8.425932 6.629705 0.542464 2.239306 0.998627 26.350780 67.594723 0.749089 0.352964 -1.145896 0.017145 -0.052281 0.006439 0.055396 -0.011483 -0.075803 -0.007686 -0.049866 -0.095069 -0.098306 0.041164 0.057141 9.717177 5.656970 0.053273 0.330613 17.868933 -1.434232 5.625627 0.030778 107 O 6.476683 4.362247 8.357906 -0.530991 39.371655 0.61415664E+03 0.15292346E+05 9.247791 7.724819 -0.246830 1.972019 0.995844 27.975772 75.304172 0.675122 0.364358 -1.132637 0.063677 0.013103 -0.001146 0.065021 0.015840 -0.013721 0.060204 0.050870 -0.006891 -0.078663 0.030746 0.047917 10.222580 14.001597 1.272084 0.829761 9.341608 -2.607445 7.324533 0.052651 108 O 8.659401 4.302415 8.878888 -0.481044 31.867095 0.43796032E+03 0.99727662E+04 7.884334 6.390071 0.559912 2.253028 0.998895 25.830606 65.447805 0.769338 0.349629 -1.149937 -0.049295 0.002464 -0.019556 0.053090 -0.066901 0.047246 0.038185 -0.014592 0.079303 -0.107921 0.051116 0.056805 8.878613 10.628230 -2.574799 3.946046 7.154910 -3.001734 8.852698 0.034733 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 47.994817 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= 32044 The rms potential error without charges in kcal/mol is= 3.00693 The rms potential error with partial charges in kcal/mol is= 0.78213 The RRMSE value at monopole order= 0.26011 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.76635 The RRMSE value at monopole order with cloud penetration is= 0.25486 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.70723 The RRMSE value at dipole order= 0.23520 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.68692 The RRMSE value at dipole order with cloud penetration= 0.22845 ****************************************************** 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.