212 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.021600 0.000000 0.000000 }, { 6.684636 12.325620 0.000000 }, { 2.629323 1.565134 16.397950 }] Fe 18.077500 10.279408 6.863198 0.087923 Fe 4.366594 2.117837 1.335777 0.087262 Fe 5.258059 3.611346 9.534752 0.087712 Fe 18.968965 11.772917 15.062173 0.088348 Ni 19.150929 8.365681 11.368207 0.717975 Ni 8.166424 1.827031 13.228718 0.718070 Ni 4.184630 5.525073 5.029743 0.717917 Ni 15.169135 12.063723 3.169232 0.717889 Ni 8.119318 11.411004 4.099488 0.584913 Ni 15.216241 2.479750 12.298462 0.584923 H 7.432803 9.375612 11.772088 0.278373 H 7.565190 8.339323 10.625872 0.309948 H 8.762396 7.936878 12.685454 0.081721 H 8.104554 6.730671 11.967224 0.080477 H 7.872868 6.644506 14.112076 0.138641 H 7.150319 8.017247 14.095678 0.121374 H 5.845503 6.402551 14.689284 0.095076 H 6.070205 5.701656 13.324974 0.059069 H 18.678205 7.771459 14.064522 0.257507 H 17.778782 6.721922 14.471191 0.075579 H 17.870293 5.824893 13.208549 0.057906 H 16.371279 7.822151 13.756240 0.125769 H 16.029501 6.388428 13.275780 0.139991 H 15.382469 8.283543 11.965584 0.071286 H 15.817207 6.971511 11.262112 0.075064 H 16.851638 9.368414 11.076815 0.292767 H 16.976543 8.170756 10.099497 0.312674 H 10.200275 11.991177 5.406404 0.281223 H 9.236662 11.233952 6.357485 0.291945 H 3.306554 1.165329 6.475550 0.080669 H 8.911875 12.775025 7.329884 0.061093 H 2.125832 2.504048 6.063962 0.119529 H 15.091687 1.827194 6.978968 0.112859 H 13.782408 1.965948 5.591701 0.107589 H 14.826318 2.677489 4.691453 0.087474 H 12.865131 12.609266 12.824837 0.278347 H 13.712962 11.998853 13.971053 0.310067 H 13.495975 10.754595 11.911471 0.081688 H 14.869904 10.757822 12.629701 0.080450 H 15.056100 10.920406 10.484849 0.138587 H 14.193866 12.209998 10.501247 0.121416 H 16.235313 12.587202 9.907641 0.095110 H 16.744307 12.055535 11.271951 0.059026 H 8.914138 1.959289 10.532403 0.257466 H 10.265518 2.249567 10.125734 0.075573 H 11.010421 1.741476 11.388376 0.057888 H 9.969378 4.011347 10.840685 0.125756 H 11.392624 3.628274 11.321145 0.139890 H 10.035197 5.100519 12.631341 0.071414 H 10.981277 4.092869 13.334813 0.075031 H 8.381138 4.326253 13.520110 0.292711 H 9.374386 3.645486 14.497428 0.312614 H 6.617248 9.858340 2.792571 0.281180 H 7.742274 10.344401 1.841490 0.292023 H 19.420159 10.757133 1.723425 0.080630 H 6.542440 11.364592 0.869091 0.061066 H 18.806260 12.433261 2.135013 0.119550 H 13.219923 0.713006 1.220007 0.112853 H 13.722137 1.930071 2.607274 0.107538 H 12.598987 1.351646 3.507522 0.087502 H 15.902756 4.515142 4.625862 0.278422 H 15.770369 5.551431 5.772078 0.310002 H 14.573163 5.953876 3.712496 0.081600 H 15.231005 7.160083 4.430726 0.080498 H 15.462691 7.246248 2.285874 0.138654 H 16.185240 5.873507 2.302272 0.121400 H 17.490056 7.488203 1.708666 0.095084 H 17.265354 8.189098 3.072976 0.059121 H 4.657354 6.119295 2.333428 0.257538 H 5.556777 7.168832 1.926759 0.075591 H 5.465266 8.065861 3.189401 0.057934 H 6.964280 6.068603 2.641710 0.125772 H 7.306058 7.502326 3.122170 0.139972 H 7.953090 5.607211 4.432366 0.071358 H 7.518352 6.919243 5.135838 0.075093 H 6.483921 4.522340 5.321135 0.292824 H 6.359016 5.719998 6.298453 0.312678 H 13.135284 1.899577 10.991546 0.281211 H 14.098897 2.656802 10.040465 0.291984 H 20.029005 12.725425 9.922400 0.080631 H 14.423684 1.115729 9.068066 0.061101 H 21.209727 11.386706 10.333988 0.119543 H 8.243872 12.063560 9.418982 0.112875 H 9.553151 11.924806 10.806249 0.107602 H 8.509241 11.213265 11.706497 0.087492 H 10.470428 1.281488 3.573113 0.278259 H 9.622597 1.891901 2.426897 0.309755 H 9.839584 3.136159 4.486479 0.081494 H 8.465655 3.132932 3.768249 0.080348 H 8.279459 2.970348 5.913101 0.138549 H 9.141693 1.680756 5.896703 0.121336 H 7.100246 1.303552 6.490309 0.095065 H 6.591252 1.835219 5.125999 0.059014 H 14.421421 11.931465 5.865547 0.257439 H 13.070041 11.641187 6.272216 0.075557 H 12.325138 12.149278 5.009574 0.057895 H 13.366181 9.879407 5.557265 0.125757 H 11.942935 10.262480 5.076805 0.139859 H 13.300362 8.790235 3.766609 0.071243 H 12.354282 9.797885 3.063137 0.074954 H 14.954421 9.564501 2.877840 0.292613 H 13.961173 10.245268 1.900522 0.312521 H 16.718311 4.032414 13.605379 0.281216 H 15.593285 3.546353 14.556460 0.292002 H 3.915400 3.133621 14.674525 0.080649 H 16.793119 2.526162 15.528859 0.061113 H 4.529299 1.457493 14.262937 0.119549 H 10.115636 13.177748 15.177943 0.112893 H 9.613422 11.960683 13.790676 0.107592 H 10.736572 12.539108 12.890428 0.087506 C 18.881236 9.798660 8.546612 0.061463 C 19.764068 10.461058 5.995091 0.085107 C 18.085767 8.425393 6.349286 0.071858 C 18.120077 12.165024 7.305287 0.007121 C 16.317677 10.033787 7.626687 0.000404 C 17.222211 10.764191 5.219467 0.070381 C 7.889394 7.534066 12.429646 0.034337 C 7.366806 7.222989 13.561105 -0.234101 C 6.103320 6.637815 13.757880 -0.016674 C 17.667624 6.744227 13.413523 -0.023228 C 16.482713 7.240793 13.101962 -0.239794 C 16.157513 7.731629 11.839320 0.057088 C 2.394713 0.841224 6.411598 0.073906 C 15.536433 1.753066 6.137753 -0.208401 C 14.670397 1.825143 5.085004 -0.046233 C 7.035344 2.747259 16.050313 0.061575 C 3.402864 0.721867 2.203884 0.085109 C 5.992416 1.226690 1.849689 0.071923 C 2.688754 2.979355 0.893688 0.007296 C 5.421481 3.547704 0.572288 0.000403 C 4.348197 3.100789 2.979508 0.070713 C 14.266258 11.329966 12.167279 0.034356 C 14.788847 11.641043 11.035820 -0.234103 C 15.905594 12.472729 10.839045 -0.016706 C 10.298904 2.357914 11.183402 -0.023236 C 10.427293 3.636237 11.494963 -0.239775 C 10.150862 4.156102 12.757605 0.057013 C 20.139772 11.404170 1.787377 0.073927 C 13.073058 0.286714 2.061222 -0.208389 C 13.422572 1.082361 3.113971 -0.046211 C 4.454323 4.092094 7.851338 0.061672 C 3.571491 3.429696 10.402859 0.084974 C 5.249792 5.465361 10.048664 0.071790 C 5.215482 1.725730 9.092663 0.007089 C 7.017882 3.856967 8.771263 0.000178 C 6.113348 3.126563 11.178483 0.070604 C 15.446165 6.356688 3.968304 0.034361 C 15.968753 6.667765 2.836845 -0.234085 C 17.232239 7.252939 2.640070 -0.016699 C 5.667935 7.146527 2.984427 -0.023236 C 6.852846 6.649961 3.295988 -0.239744 C 7.178046 6.159125 4.558630 0.057016 C 20.940846 13.049530 9.986352 0.073947 C 7.799126 12.137688 10.260197 -0.208400 C 8.665162 12.065611 11.312946 -0.046225 C 16.300215 11.143495 0.347637 0.061386 C 19.932695 13.168887 14.194066 0.084911 C 17.343143 12.664064 14.548261 0.071640 C 20.646805 10.911399 15.504262 0.006840 C 17.914078 10.343050 15.825662 0.000080 C 18.987362 10.789965 13.418442 0.070498 C 9.069301 2.560788 4.230671 0.034369 C 8.546712 2.249711 5.362130 -0.234128 C 7.429965 1.418025 5.558905 -0.016758 C 13.036655 11.532840 5.214548 -0.023277 C 12.908266 10.254517 4.902987 -0.239827 C 13.184697 9.734652 3.640345 0.057057 C 3.195787 2.486584 14.610573 0.073948 C 10.262501 13.604040 14.336728 -0.208397 C 9.912987 12.808393 13.283979 -0.046229 N 19.282486 9.436559 9.556725 -0.407078 N 6.727494 10.608379 5.394926 -0.440082 N 18.100511 7.325753 6.011488 -0.373422 N 11.490056 0.973654 7.502062 -0.450981 N 15.262122 9.807758 8.034995 -0.440874 N 16.640832 11.094186 4.273306 -0.430304 N 7.209094 8.449528 11.483484 -0.537059 N 18.968519 7.278220 13.197070 -0.314281 N 17.091153 8.429280 11.025982 -0.526062 N 9.305386 11.977638 5.729444 -0.551321 N 7.162356 2.221915 15.040200 -0.406799 N 9.488398 12.251838 2.804049 -0.440508 N 6.952020 0.689488 2.187487 -0.373655 N 15.687260 3.472087 0.696913 -0.451358 N 6.123395 4.367828 0.163979 -0.441555 N 4.335281 3.769169 3.925669 -0.430015 N 13.785851 12.364417 13.113441 -0.537244 N 9.209313 1.468943 11.399855 -0.314454 N 9.092493 3.667987 13.570943 -0.526126 N 7.055777 10.638532 2.469531 -0.551372 N 4.053073 4.454195 6.841225 -0.406887 N 16.608065 3.282375 11.003024 -0.440329 N 5.235048 6.565001 10.386462 -0.373557 N 11.845503 12.917100 8.895888 -0.451208 N 8.073437 4.082996 8.362955 -0.441362 N 6.694727 2.796568 12.124644 -0.430105 N 16.126465 5.441226 4.914466 -0.537074 N 4.367040 6.612534 3.200880 -0.314367 N 6.244406 5.461474 5.371968 -0.526028 N 14.030173 1.913116 10.668506 -0.551411 N 16.173203 11.668839 1.357750 -0.406598 N 13.847161 1.638916 13.593901 -0.440123 N 16.383539 13.201266 14.210463 -0.373310 N 7.648299 10.418667 15.701037 -0.450965 N 17.212164 9.522926 16.233971 -0.441135 N 19.000278 10.121585 12.472281 -0.429986 N 9.549708 1.526337 3.284509 -0.536912 N 14.126246 12.421811 4.998095 -0.314159 N 14.243066 10.222767 2.827007 -0.525900 N 16.279782 3.252222 13.928419 -0.551419 N 14.373713 0.904029 4.099488 -0.069589 N 8.961846 12.986725 12.298462 -0.069579 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 18.077500 10.279408 6.863198 0.087923 159.571891 0.21517738E+04 0.71519910E+05 23.654647 15.494017 0.928479 2.016100 0.991086 67.791081 194.534042 0.440467 0.418372 -1.121441 -0.016130 0.007201 0.009165 0.019901 0.007205 -0.015651 0.010606 -0.032404 -0.082908 -0.037502 0.004971 0.032530 29.941704 25.501707 -1.269034 1.674084 28.984089 -2.229775 35.339317 0.935252 2 Fe 4.366594 2.117837 1.335777 0.087262 159.571923 0.21518570E+04 0.71526708E+05 23.659223 15.497486 0.927820 2.015806 0.991097 67.790307 194.566994 0.440262 0.418543 -1.121274 0.001371 0.017573 -0.009218 0.019892 -0.010067 0.001790 -0.019427 0.030496 -0.082494 -0.038028 0.004979 0.033049 29.947019 27.133949 -2.151284 -1.162673 27.362053 2.534177 35.345056 0.932561 3 Fe 5.258059 3.611346 9.534752 0.087712 159.599437 0.21522898E+04 0.71539117E+05 23.654065 15.493708 0.928967 2.016259 0.991079 67.798384 194.537965 0.440577 0.418255 -1.121554 0.016134 -0.007170 -0.009155 0.019888 0.007217 -0.015451 0.010314 -0.032475 -0.081213 -0.036885 0.004654 0.032231 29.940625 25.501875 -1.268515 1.672584 28.983628 -2.229257 35.336371 0.933240 4 Fe 18.968965 11.772917 15.062173 0.088348 159.611704 0.21524742E+04 0.71541700E+05 23.648369 15.489615 0.929844 2.016657 0.991062 67.801004 194.495563 0.440870 0.417998 -1.121806 -0.001398 -0.017568 0.009183 0.019873 -0.009781 0.001056 -0.018329 0.029477 -0.080419 -0.036596 0.004717 0.031880 29.933556 27.123448 -2.150594 -1.161339 27.350003 2.531626 35.327215 0.935024 5 Ni 19.150929 8.365681 11.368207 0.717975 91.726484 0.17625550E+04 0.54455277E+05 16.008340 13.303125 1.269042 2.271777 0.993207 46.261280 118.653961 0.526518 0.376527 -1.178386 0.002650 0.025436 -0.039937 0.047423 -0.008137 0.008934 0.015665 -0.004555 -0.055237 -0.028799 0.009028 0.019771 18.945100 13.225270 -0.802323 1.234505 23.305547 1.756005 20.304482 1.552630 6 Ni 8.166424 1.827031 13.228718 0.718070 91.704447 0.17620543E+04 0.54437034E+05 16.007540 13.302606 1.268298 2.271611 0.993202 46.253374 118.638433 0.526436 0.376604 -1.178302 -0.023639 0.009786 0.039931 0.047424 -0.005911 0.017697 0.000639 -0.011600 -0.055279 -0.028576 0.009351 0.019225 18.944001 20.340936 -4.661607 2.132103 16.188201 0.248053 20.302865 1.553905 7 Ni 4.184630 5.525073 5.029743 0.717917 91.732949 0.17627382E+04 0.54462218E+05 16.008798 13.303585 1.269209 2.271800 0.993208 46.264286 118.662101 0.526523 0.376514 -1.178399 -0.002654 -0.025432 0.039913 0.047401 -0.008152 0.008937 0.015729 -0.004736 -0.055208 -0.028836 0.008970 0.019867 18.945533 13.225502 -0.802325 1.234482 23.306154 1.755985 20.304943 1.551973 8 Ni 15.169135 12.063723 3.169232 0.717889 91.704763 0.17620609E+04 0.54437830E+05 16.008403 13.303268 1.268016 2.271519 0.993201 46.252161 118.639826 0.526380 0.376641 -1.178262 0.023637 -0.009800 -0.039934 0.047428 -0.005796 0.017642 0.000663 -0.011724 -0.055348 -0.028552 0.009431 0.019122 18.945157 20.342364 -4.662450 2.132785 16.188788 0.247573 20.304319 1.553149 9 Ni 8.119318 11.411004 4.099488 0.584913 113.216448 0.24088608E+04 0.80258220E+05 17.090047 14.410651 1.125234 2.180429 0.997494 49.606434 131.002550 0.568645 0.323286 -1.227373 0.046226 -0.077593 -0.000035 0.090319 -0.004121 -0.008558 -0.005154 -0.004358 -0.025009 -0.015147 0.006317 0.008829 20.125749 24.610229 8.292585 -3.792594 15.615580 -2.257479 20.151438 1.717126 10 Ni 15.216241 2.479750 12.298462 0.584923 113.223407 0.24090071E+04 0.80264378E+05 17.090648 14.411059 1.125052 2.180363 0.997494 49.607837 131.007641 0.568639 0.323285 -1.227374 -0.046190 0.077621 -0.000009 0.090324 -0.004129 -0.008590 -0.005109 -0.004487 -0.024964 -0.015156 0.006296 0.008860 20.126624 24.611490 8.293191 -3.792911 15.616380 -2.257825 20.152001 1.716410 11 H 7.432803 9.375612 11.772088 0.278373 0.739562 0.51372892E+01 0.46274991E+02 1.491870 1.432605 -1.392082 2.301633 0.994901 3.131761 9.102852 0.453883 1.498132 -0.664939 0.001887 0.024905 0.018354 0.030995 0.001236 0.001925 0.002075 -0.026811 0.027244 -0.018126 0.006902 0.011224 1.541532 1.235174 0.152653 0.015481 2.122755 0.046913 1.266666 0.000992 12 H 7.565190 8.339323 10.625872 0.309948 0.734958 0.51614082E+01 0.45617392E+02 1.404486 1.380563 -1.012290 2.519358 0.999877 2.524327 6.804554 0.500458 1.384764 -0.691965 0.010475 -0.012007 -0.034474 0.037979 -0.005021 -0.010400 0.001731 -0.011878 0.037133 -0.016981 0.000106 0.016874 1.408013 1.196932 -0.009267 -0.093879 1.309882 0.005550 1.717223 0.000679 13 H 8.762396 7.936878 12.685454 0.081721 1.313243 0.10328111E+02 0.10560151E+03 1.832283 1.760346 -0.718378 2.508955 0.999482 3.432525 9.091344 0.532415 1.125139 -0.749295 0.019082 0.015473 0.029927 0.038719 0.003879 0.009751 -0.002399 0.001756 0.008872 -0.011077 -0.000047 0.011124 1.849329 2.265791 0.415505 0.103024 1.793720 0.003707 1.488477 0.001530 14 H 8.104554 6.730671 11.967224 0.080477 1.079477 0.80992336E+01 0.78987875E+02 1.683684 1.616860 -0.633274 2.559092 0.999830 3.422061 9.250862 0.518869 1.210409 -0.725871 -0.005846 -0.033824 -0.009215 0.035540 -0.007840 0.000101 -0.002562 -0.019911 0.012060 -0.014712 0.003239 0.011473 1.717754 1.420139 -0.272847 -0.123294 2.155234 0.337881 1.577889 0.000040 15 H 7.872868 6.644506 14.112076 0.138641 1.002548 0.72751112E+01 0.70614182E+02 1.738349 1.635766 -1.184841 2.326216 0.994570 3.609125 10.461151 0.457530 1.379221 -0.687223 0.002221 -0.020535 0.016554 0.026470 -0.001232 -0.006334 -0.008236 0.001589 0.002795 -0.010958 0.000929 0.010029 1.797148 1.743272 -0.404399 0.297072 1.881969 -0.418888 1.766202 0.000083 16 H 7.150319 8.017247 14.095678 0.121374 0.970542 0.74574605E+01 0.72757060E+02 1.694532 1.651468 -0.980723 2.412897 0.995609 3.661330 10.603348 0.457764 1.371452 -0.688917 -0.025677 0.016624 0.008488 0.031744 -0.003924 -0.013227 -0.000487 -0.003902 0.014320 -0.014631 0.000179 0.014453 1.716379 1.447140 -0.075503 -0.096667 2.059587 0.379225 1.642410 -0.000077 17 H 5.845503 6.402551 14.689284 0.095076 1.079121 0.84841216E+01 0.85070622E+02 1.781243 1.733380 -1.006591 2.390510 0.995744 3.785226 10.937806 0.459962 1.328042 -0.697870 -0.012488 -0.009948 0.035746 0.039150 -0.002228 -0.000844 -0.003033 0.008002 0.011604 -0.007393 0.002644 0.004749 1.806015 1.588917 0.003110 -0.122866 1.516598 -0.272461 2.312530 0.001823 18 H 6.070205 5.701656 13.324974 0.059069 1.175264 0.96944639E+01 0.99895229E+02 1.832803 1.806990 -0.964150 2.374037 0.995339 4.026866 11.564733 0.470616 1.263045 -0.710974 -0.004077 -0.020649 -0.018044 0.027724 -0.002834 0.004524 0.001591 0.006477 -0.013116 -0.007218 -0.000487 0.007705 1.852030 1.615772 -0.064257 -0.001912 2.345271 0.342672 1.595048 0.000059 19 H 18.678205 7.771459 14.064522 0.257507 0.780724 0.60606070E+01 0.57134794E+02 1.559625 1.564951 -1.498381 2.228792 0.992692 3.456280 10.419592 0.428751 1.515363 -0.660258 -0.022170 0.002481 0.046261 0.051359 -0.009851 0.008410 0.010806 0.015206 0.021721 -0.022218 0.007729 0.014490 1.563535 1.569030 0.074176 -0.037617 1.643335 0.214805 1.478239 -0.000891 20 H 17.778782 6.721922 14.471191 0.075579 1.501153 0.13176757E+02 0.14665503E+03 2.163858 2.108229 -1.472338 2.152432 0.991006 4.319119 12.905510 0.435070 1.264906 -0.710473 0.016631 0.014720 0.033502 0.040196 0.000087 0.006987 0.005957 0.016759 -0.007078 -0.011980 -0.001156 0.013136 2.188781 1.953786 0.115128 0.162046 1.843463 -0.157967 2.769096 0.002176 21 H 17.870293 5.824893 13.208549 0.057906 1.064221 0.82237085E+01 0.81575428E+02 1.737575 1.681919 -0.828492 2.447154 0.997050 3.864825 11.000020 0.478675 1.289952 -0.705067 0.027085 -0.019544 -0.010790 0.035100 -0.004450 -0.000063 -0.003221 0.002201 -0.027912 -0.010146 0.000703 0.009443 1.775552 1.538279 -0.052216 -0.002219 2.415678 0.176283 1.372698 0.000070 22 H 16.371279 7.822151 13.756240 0.125769 0.908779 0.66811965E+01 0.62579277E+02 1.547481 1.509362 -0.752668 2.533174 0.999900 3.207875 8.715815 0.511406 1.278686 -0.710468 0.014349 0.017801 0.018576 0.029459 0.001278 0.001108 -0.002046 -0.001421 0.013379 -0.004175 -0.000977 0.005152 1.553702 1.372697 -0.187509 -0.021846 1.687977 0.318484 1.600431 -0.000032 23 H 16.029501 6.388428 13.275780 0.139991 1.089899 0.79907203E+01 0.77582924E+02 1.691479 1.602895 -0.863024 2.469146 0.999015 3.266473 8.779389 0.523203 1.205745 -0.727362 0.010043 -0.028011 0.000807 0.029768 0.005390 0.002155 -0.004640 -0.020230 0.000657 -0.012433 -0.000235 0.012669 1.740065 1.720908 0.403049 -0.011394 2.161699 -0.207100 1.337588 0.000062 24 H 15.382469 8.283543 11.965584 0.071286 1.162622 0.86052425E+01 0.84307158E+02 1.697521 1.609909 -0.603166 2.561720 0.999902 3.375618 8.835494 0.553521 1.129460 -0.746397 -0.022002 0.022116 0.012333 0.033545 -0.003823 -0.007146 -0.007519 0.004613 -0.005736 -0.012965 0.004427 0.008538 1.743094 1.957575 -0.559410 -0.037781 1.918286 -0.024757 1.353420 0.001262 25 H 15.817207 6.971511 11.262112 0.075064 1.383050 0.11337127E+02 0.11896031E+03 1.920370 1.864308 -0.612871 2.550747 0.999781 3.548388 9.601947 0.507743 1.149644 -0.743334 -0.001076 -0.026004 -0.022636 0.034493 0.006924 -0.002694 0.002364 -0.002401 0.024700 -0.011785 0.002909 0.008875 1.930765 1.637588 0.306410 0.212852 2.267671 0.387892 1.887037 0.000271 26 H 16.851638 9.368414 11.076815 0.292767 0.610495 0.41177330E+01 0.35398777E+02 1.363995 1.325313 -1.205444 2.406503 0.997213 2.967015 8.665095 0.445416 1.599594 -0.648530 -0.009027 0.030342 0.007423 0.032515 -0.005175 -0.010060 -0.001973 -0.022352 0.010736 -0.018800 0.008252 0.010548 1.398234 1.172112 -0.148869 -0.020787 1.865570 -0.003199 1.157021 -0.000094 27 H 16.976543 8.170756 10.099497 0.312674 0.753644 0.54872682E+01 0.50296927E+02 1.535981 1.506740 -1.299756 2.378492 0.996917 2.902360 8.536700 0.430694 1.551500 -0.658513 -0.001688 -0.015562 -0.034091 0.037512 0.007806 -0.003411 0.007691 -0.020231 0.037399 -0.020059 0.003042 0.017017 1.548382 1.254344 -0.011865 -0.048490 1.397420 0.098746 1.993383 0.000023 28 H 10.200275 11.991177 5.406404 0.281223 0.646994 0.42853567E+01 0.37060019E+02 1.392437 1.330431 -1.221450 2.382988 0.997968 3.009515 8.700594 0.457255 1.548921 -0.656401 0.024461 0.012245 -0.009275 0.028884 -0.002753 -0.006725 -0.003741 -0.010145 -0.031239 -0.014529 0.003321 0.011208 1.437376 1.903617 -0.079709 -0.309146 1.146263 0.053682 1.262249 0.000515 29 H 9.236662 11.233952 6.357485 0.291945 0.887036 0.66532221E+01 0.62711140E+02 1.602969 1.575782 -1.014839 2.498495 0.999632 2.748638 7.673662 0.464303 1.399560 -0.689518 -0.008562 -0.020833 0.028873 0.036619 -0.007124 -0.010542 -0.012449 -0.014713 0.004395 -0.021072 0.004245 0.016826 1.601137 1.428327 0.105411 -0.102450 1.812754 -0.257370 1.562331 0.000472 30 H 3.306554 1.165329 6.475550 0.080669 1.022955 0.76646874E+01 0.74658241E+02 1.698715 1.630180 -0.843254 2.466725 0.997830 3.623961 10.200636 0.483632 1.300193 -0.704104 0.035825 0.007785 -0.008169 0.037561 0.000084 0.000212 0.005023 0.002834 -0.025466 -0.010398 0.004710 0.005688 1.743728 2.346349 0.263545 0.072655 1.513714 0.065843 1.371122 0.002046 31 H 8.911875 12.775025 7.329884 0.061093 1.130400 0.85701013E+01 0.85312691E+02 1.773849 1.687473 -0.729942 2.495608 0.998189 3.728873 10.399065 0.493809 1.246003 -0.716040 -0.011371 -0.021218 0.020209 0.031431 -0.002538 -0.004692 -0.000185 -0.014945 0.009799 -0.011044 0.004599 0.006445 1.833328 1.453095 0.030669 -0.243829 1.519608 -0.324828 2.527281 0.001612 32 H 2.125832 2.504048 6.063962 0.119529 0.977667 0.72033639E+01 0.69447522E+02 1.679619 1.602616 -0.995464 2.401658 0.996713 3.610835 10.286343 0.475149 1.337073 -0.695540 0.032250 0.004490 -0.008503 0.033653 0.004372 0.000763 -0.001788 0.007400 0.003245 -0.006750 0.001563 0.005187 1.731648 1.766088 0.464250 0.055569 2.058065 -0.125728 1.370790 0.001098 33 H 15.091687 1.827194 6.978968 0.112859 0.983854 0.71502356E+01 0.67762678E+02 1.597644 1.529774 -0.663616 2.552443 0.999944 3.298387 8.861673 0.526587 1.227342 -0.721551 -0.004736 -0.012755 0.022537 0.026325 -0.000136 0.002070 0.002074 0.006876 0.021652 -0.007368 -0.000648 0.008017 1.639765 1.519318 -0.043979 -0.328218 1.256203 -0.031183 2.143775 0.001527 34 H 13.782408 1.965948 5.591701 0.107589 1.495516 0.12766776E+02 0.13950488E+03 2.090602 2.024820 -1.234384 2.269499 0.995486 3.908581 11.182830 0.465452 1.204267 -0.726825 -0.017634 -0.009659 0.030355 0.036410 0.004770 -0.001272 0.005798 0.000783 0.008063 -0.008617 0.001505 0.007112 2.117920 2.704933 0.044526 -0.345910 1.582180 0.030998 2.066645 0.027726 35 H 14.826318 2.677489 4.691453 0.087474 1.087624 0.81900121E+01 0.80732839E+02 1.737085 1.657343 -0.803972 2.471472 0.998681 3.623705 10.106606 0.494048 1.257684 -0.713281 0.018458 0.021090 -0.009099 0.029466 0.003166 0.000880 -0.000309 -0.014044 0.007915 -0.009095 0.002708 0.006387 1.782732 1.502072 0.345704 -0.006519 2.217469 -0.350225 1.628654 0.018725 36 H 12.865131 12.609266 12.824837 0.278347 0.739390 0.51357875E+01 0.46257846E+02 1.491628 1.432393 -1.391645 2.301872 0.994903 3.131286 9.100963 0.453920 1.498127 -0.664943 -0.022802 0.010197 -0.018351 0.030995 -0.010545 0.002736 0.000690 0.016672 0.027217 -0.018099 0.006888 0.011211 1.541268 2.048545 -0.288605 0.048569 1.308771 -0.008739 1.266489 0.000979 37 H 13.712962 11.998853 13.971053 0.310067 0.734643 0.51584346E+01 0.45583420E+02 1.403895 1.380007 -1.012031 2.519485 0.999878 2.523806 6.802028 0.500658 1.384445 -0.692022 0.005534 -0.014949 0.034466 0.037974 -0.007689 -0.003443 -0.009968 -0.001942 0.037094 -0.016954 0.000088 0.016866 1.407414 1.275959 -0.052361 -0.039849 1.229903 -0.085094 1.716380 0.000677 38 H 13.495975 10.754595 11.911471 0.081688 1.313246 0.10328194E+02 0.10560407E+03 1.832442 1.760481 -0.718457 2.508958 0.999482 3.432405 9.091518 0.532329 1.125303 -0.749257 -0.022692 -0.009398 -0.029920 0.038710 0.002849 0.002531 0.009710 0.005547 0.008893 -0.011073 -0.000042 0.011116 1.849495 2.249513 0.424535 0.052386 1.810392 0.088804 1.488581 0.001504 39 H 14.869904 10.757822 12.629701 0.080450 1.079680 0.81010644E+01 0.79009691E+02 1.683832 1.616987 -0.633179 2.559083 0.999830 3.422433 9.251907 0.518878 1.210326 -0.725889 0.032507 -0.010974 0.009209 0.035523 -0.012619 -0.002211 0.001312 -0.002280 0.012045 -0.014708 0.003232 0.011476 1.717911 1.759640 -0.456954 0.238280 1.816067 -0.269509 1.578026 0.000026 40 H 15.056100 10.920406 10.484849 0.138587 1.002871 0.72779823E+01 0.70648202E+02 1.738613 1.636001 -1.184834 2.326146 0.994568 3.609711 10.462910 0.457540 1.379073 -0.687249 0.016990 -0.011734 -0.016545 0.026459 -0.000004 -0.010263 -0.001642 -0.002928 0.002801 -0.010960 0.000925 0.010034 1.797427 1.511712 -0.278762 -0.226645 2.114098 0.460946 1.766472 0.000065 41 H 14.193866 12.209998 10.501247 0.121416 0.970489 0.74569120E+01 0.72750222E+02 1.694455 1.651394 -0.980644 2.412944 0.995611 3.661154 10.602659 0.457780 1.371430 -0.688921 -0.002378 0.030509 -0.008477 0.031754 -0.003778 -0.006731 -0.011393 -0.004447 0.014312 -0.014630 0.000182 0.014448 1.716301 1.857025 -0.297835 0.287249 1.649560 -0.265748 1.642319 -0.000101 42 H 16.235313 12.587202 9.907641 0.095110 1.079052 0.84834864E+01 0.85063061E+02 1.781205 1.733345 -1.006663 2.390495 0.995743 3.785107 10.937554 0.459952 1.328089 -0.697860 0.014706 0.006242 -0.035737 0.039145 0.002139 -0.003070 0.000704 -0.008093 0.011619 -0.007394 0.002639 0.004755 1.805974 1.535606 0.032005 -0.298063 1.569841 0.021876 2.312475 0.001770 43 H 16.744307 12.055535 11.271951 0.059026 1.175452 0.96964303E+01 0.99920184E+02 1.832954 1.807134 -0.964158 2.373989 0.995339 4.027282 11.566058 0.470614 1.262991 -0.710984 0.020088 -0.006238 0.018050 0.027717 0.001172 0.003556 0.003217 -0.008277 -0.013095 -0.007213 -0.000488 0.007701 1.852186 2.125807 -0.340808 0.300352 1.835585 -0.165064 1.595166 0.000030 44 H 8.914138 1.959289 10.532403 0.257466 0.780736 0.60605816E+01 0.57133453E+02 1.559528 1.564855 -1.497763 2.229045 0.992696 3.456102 10.418335 0.428810 1.515184 -0.660289 0.008395 0.020675 -0.046264 0.051364 0.000998 0.013498 0.002241 -0.024812 0.021727 -0.022213 0.007729 0.014484 1.563437 1.688519 0.009323 0.170868 1.523660 -0.135449 1.478132 -0.000919 45 H 10.265518 2.249567 10.125734 0.075573 1.500922 0.13174393E+02 0.14662441E+03 2.163821 2.108197 -1.472763 2.152310 0.991003 4.318748 12.904863 0.435018 1.265094 -0.710435 -0.020850 -0.007594 -0.033501 0.040184 0.007067 0.008565 0.003297 -0.008992 -0.007067 -0.011977 -0.001151 0.013128 2.188740 1.964988 0.109027 -0.061586 1.832181 0.217740 2.769053 0.002153 46 H 11.010421 1.741476 11.388376 0.057888 1.064343 0.82248341E+01 0.81588709E+02 1.737634 1.681973 -0.828291 2.447206 0.997052 3.865023 11.000428 0.478697 1.289858 -0.705085 0.004248 -0.033124 0.010780 0.035092 -0.001504 -0.002868 0.001478 -0.008671 -0.027889 -0.010143 0.000698 0.009445 1.775612 2.172580 -0.396202 0.153913 1.781524 -0.086001 1.372733 0.000056 47 H 9.969378 4.011347 10.840685 0.125756 0.908764 0.66809642E+01 0.62576232E+02 1.547432 1.509311 -0.752617 2.533192 0.999900 3.207815 8.715444 0.511430 1.278643 -0.710478 -0.022499 -0.004129 -0.018579 0.029469 0.000097 -0.001266 0.001948 0.002921 0.013391 -0.004177 -0.000977 0.005154 1.553655 1.459132 -0.234401 0.269547 1.601463 -0.171038 1.600372 -0.000017 48 H 11.392624 3.628274 11.321145 0.139890 1.090239 0.79937804E+01 0.77619715E+02 1.691791 1.603169 -0.863228 2.468990 0.999014 3.267048 8.781206 0.523177 1.205695 -0.727373 0.019832 -0.022188 -0.000807 0.029770 -0.005540 -0.003052 0.004112 0.020075 0.000659 -0.012439 -0.000233 0.012673 1.740396 2.399855 0.035135 -0.187540 1.483531 0.088738 1.337803 0.000050 49 H 10.035197 5.100519 12.631341 0.071414 1.162206 0.86013589E+01 0.84258729E+02 1.697032 1.609478 -0.602981 2.561837 0.999902 3.374930 8.832851 0.553636 1.129365 -0.746421 -0.008935 0.029878 -0.012321 0.033531 -0.000137 -0.010011 -0.002696 -0.008927 -0.005753 -0.012959 0.004417 0.008541 1.742576 1.457963 -0.288535 -0.039753 2.416684 -0.021402 1.353081 0.001279 50 H 10.981277 4.092869 13.334813 0.075031 1.383092 0.11337537E+02 0.11896497E+03 1.920346 1.864291 -0.612804 2.550748 0.999781 3.548505 9.602089 0.507768 1.149582 -0.743349 0.023353 -0.011440 0.022637 0.034477 0.002771 0.000787 -0.003496 0.012896 0.024693 -0.011775 0.002902 0.008873 1.930738 2.381229 -0.096897 0.442432 1.523961 0.002202 1.887024 0.000225 51 H 8.381138 4.326253 13.520110 0.292711 0.610428 0.41170593E+01 0.35390861E+02 1.363810 1.325141 -1.204888 2.406771 0.997219 2.966574 8.663006 0.445486 1.599440 -0.648558 -0.022361 0.022419 -0.007410 0.032520 -0.012181 -0.006519 -0.007887 0.003509 0.010723 -0.018776 0.008236 0.010540 1.398039 1.582941 -0.371716 -0.012725 1.454288 -0.016738 1.156887 -0.000081 52 H 9.374386 3.645486 14.497428 0.312614 0.753484 0.54857433E+01 0.50279268E+02 1.535765 1.506537 -1.299396 2.378685 0.996920 2.902020 8.535283 0.430722 1.551513 -0.658514 0.014489 -0.005902 0.034101 0.037519 -0.004214 0.005137 -0.006654 0.024083 0.037377 -0.020033 0.003027 0.017006 1.548161 1.354788 -0.066416 0.063660 1.296652 -0.089668 1.993043 0.000031 53 H 6.617248 9.858340 2.792571 0.281180 0.647153 0.42866840E+01 0.37074338E+02 1.392644 1.330619 -1.221504 2.382911 0.997966 3.010011 8.702339 0.457233 1.548877 -0.656406 -0.022430 -0.015658 0.009274 0.028884 -0.005753 -0.006504 -0.004131 0.000923 -0.031253 -0.014538 0.003327 0.011211 1.437598 1.251761 0.273975 -0.100212 1.798603 -0.297412 1.262429 0.000500 54 H 7.742274 10.344401 1.841490 0.292023 0.886941 0.66523182E+01 0.62700415E+02 1.602827 1.575649 -1.014832 2.498510 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1.175268 0.96945661E+01 0.99896769E+02 1.832808 1.806998 -0.964234 2.374000 0.995338 4.026934 11.565041 0.470614 1.263043 -0.710972 0.004077 0.020649 0.018049 0.027727 -0.002836 0.004525 0.001590 0.006476 -0.013118 -0.007219 -0.000488 0.007707 1.852035 1.615779 -0.064262 -0.001916 2.345264 0.342671 1.595060 0.000051 69 H 4.657354 6.119295 2.333428 0.257538 0.780751 0.60608752E+01 0.57137946E+02 1.559648 1.564973 -1.498411 2.228776 0.992691 3.456348 10.419849 0.428753 1.515338 -0.660261 0.022172 -0.002478 -0.046257 0.051356 -0.009852 0.008408 0.010801 0.015222 0.021724 -0.022219 0.007730 0.014489 1.563559 1.569058 0.074181 -0.037615 1.643363 0.214804 1.478255 -0.000866 70 H 5.556777 7.168832 1.926759 0.075591 1.501408 0.13179499E+02 0.14669220E+03 2.164007 2.108365 -1.472468 2.152338 0.991005 4.319534 12.906760 0.435085 1.264806 -0.710491 -0.016633 -0.014738 -0.033494 0.040196 0.000085 0.006984 0.005967 0.016762 -0.007096 -0.011990 -0.001146 0.013137 2.188937 1.953914 0.115139 0.162059 1.843580 -0.157981 2.769316 0.002175 71 H 5.465266 8.065861 3.189401 0.057934 1.064285 0.82243452E+01 0.81583152E+02 1.737614 1.681956 -0.828438 2.447160 0.997050 3.864973 11.000461 0.478683 1.289910 -0.705074 -0.027089 0.019538 0.010789 0.035099 -0.004450 -0.000063 -0.003221 0.002203 -0.027919 -0.010148 0.000703 0.009445 1.775591 1.538311 -0.052211 -0.002219 2.415732 0.176291 1.372730 0.000075 72 H 6.964280 6.068603 2.641710 0.125772 0.908666 0.66801128E+01 0.62566612E+02 1.547367 1.509254 -0.752679 2.533197 0.999900 3.207615 8.714944 0.511417 1.278711 -0.710464 -0.014346 -0.017814 -0.018579 0.029467 0.001274 0.001108 -0.002041 -0.001428 0.013373 -0.004171 -0.000977 0.005148 1.553588 1.372600 -0.187490 -0.021844 1.687851 0.318454 1.600312 -0.000015 73 H 7.306058 7.502326 3.122170 0.139972 1.089959 0.79912491E+01 0.77589093E+02 1.691516 1.602928 -0.862994 2.469146 0.999016 3.266558 8.779584 0.523210 1.205714 -0.727369 -0.010040 0.028008 -0.000808 0.029764 0.005391 0.002155 -0.004640 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0.62707059E+02 1.602898 1.575717 -1.014804 2.498505 0.999632 2.748635 7.673569 0.464324 1.399516 -0.689524 0.008568 0.020829 -0.028870 0.036617 -0.007124 -0.010542 -0.012448 -0.014708 0.004386 -0.021071 0.004247 0.016824 1.601067 1.428279 0.105409 -0.102449 1.812661 -0.257342 1.562261 0.000446 80 H 20.029005 12.725425 9.922400 0.080631 1.023035 0.76654947E+01 0.74668651E+02 1.698857 1.630307 -0.843524 2.466597 0.997826 3.624258 10.201905 0.483591 1.300258 -0.704089 -0.035828 -0.007789 0.008177 0.037565 0.000086 0.000210 0.005021 0.002833 -0.025470 -0.010398 0.004710 0.005688 1.743880 2.346583 0.263583 0.072669 1.513834 0.065855 1.371224 0.002023 81 H 14.423684 1.115729 9.068066 0.061101 1.130430 0.85703665E+01 0.85315852E+02 1.773863 1.687485 -0.729891 2.495623 0.998189 3.728916 10.399161 0.493815 1.245981 -0.716044 0.011380 0.021225 -0.020203 0.031435 -0.002537 -0.004693 -0.000188 -0.014941 0.009797 -0.011043 0.004601 0.006441 1.833345 1.453107 0.030672 -0.243839 1.519618 -0.324837 2.527309 0.001614 82 H 21.209727 11.386706 10.333988 0.119543 0.977616 0.72029264E+01 0.69442427E+02 1.679581 1.602583 -0.995474 2.401665 0.996713 3.610765 10.286165 0.475146 1.337098 -0.695535 -0.032255 -0.004494 0.008505 0.033659 0.004374 0.000760 -0.001788 0.007397 0.003233 -0.006749 0.001559 0.005190 1.731607 1.766048 0.464230 0.055570 2.058010 -0.125723 1.370762 0.001096 83 H 8.243872 12.063560 9.418982 0.112875 0.983863 0.71503303E+01 0.67763822E+02 1.597652 1.529781 -0.663629 2.552436 0.999944 3.298410 8.861760 0.526587 1.227337 -0.721551 0.004741 0.012761 -0.022534 0.026326 -0.000135 0.002067 0.002074 0.006873 0.021647 -0.007366 -0.000648 0.008014 1.639773 1.519325 -0.043981 -0.328219 1.256207 -0.031182 2.143787 0.001522 84 H 9.553151 11.924806 10.806249 0.107602 1.495608 0.12767749E+02 0.13951775E+03 2.090637 2.024853 -1.234560 2.269403 0.995486 3.908772 11.183356 0.465465 1.204215 -0.726835 0.017628 0.009674 -0.030360 0.036415 0.004773 -0.001271 0.005802 0.000775 0.008065 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6.591252 1.835219 5.125999 0.059014 1.175423 0.96960562E+01 0.99914909E+02 1.832898 1.807080 -0.963967 2.374074 0.995341 4.027129 11.565364 0.470631 1.262963 -0.710991 -0.020079 0.006252 -0.018047 0.027711 0.001166 0.003555 0.003219 -0.008285 -0.013089 -0.007214 -0.000488 0.007702 1.852126 2.125734 -0.340791 0.300337 1.835523 -0.165057 1.595122 0.000098 94 H 14.421421 11.931465 5.865547 0.257439 0.780727 0.60605344E+01 0.57133248E+02 1.559569 1.564895 -1.497949 2.228979 0.992694 3.456101 10.418563 0.428783 1.515273 -0.660276 -0.008384 -0.020674 0.046268 0.051366 0.000996 0.013504 0.002238 -0.024802 0.021727 -0.022213 0.007728 0.014485 1.563477 1.688550 0.009318 0.170878 1.523695 -0.135470 1.478185 -0.000919 95 H 13.070041 11.641187 6.272216 0.075557 1.500942 0.13174641E+02 0.14662810E+03 2.163862 2.108236 -1.472810 2.152293 0.991003 4.318775 12.905058 0.435007 1.265118 -0.710431 0.020830 0.007595 0.033497 0.040170 0.007066 0.008561 0.003299 -0.008974 -0.007089 -0.011968 -0.001158 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1.833215 1.530111 -0.011145 -0.401744 1.442433 -0.059476 2.527101 0.001619 107 H 4.529299 1.457493 14.262937 0.119549 0.977585 0.72025937E+01 0.69438099E+02 1.679518 1.602525 -0.995401 2.401705 0.996714 3.610611 10.285489 0.475166 1.337063 -0.695542 0.019328 0.026212 -0.008505 0.033660 0.005486 -0.001210 0.001522 0.003298 0.003231 -0.006749 0.001559 0.005191 1.731540 2.380643 0.130852 -0.084020 1.443259 0.108776 1.370719 0.001098 108 H 10.115636 13.177748 15.177943 0.112893 0.983874 0.71504171E+01 0.67764811E+02 1.597656 1.529783 -0.663652 2.552424 0.999943 3.298421 8.861784 0.526591 1.227325 -0.721553 -0.013474 0.001923 0.022536 0.026327 0.002803 0.002810 0.000832 -0.003977 0.021654 -0.007365 -0.000653 0.008018 1.639779 1.279148 0.086277 -0.183882 1.496388 -0.273657 2.143801 0.001523 109 H 9.613422 11.960683 13.790676 0.107592 1.495756 0.12769223E+02 0.13953612E+03 2.090636 2.024854 -1.234716 2.269293 0.995486 3.908994 11.183618 0.465511 1.204077 -0.726865 -0.016901 -0.010878 0.030355 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2.168985 0.999555 29.151732 83.046018 0.586380 0.431967 -1.062007 0.025620 0.011731 -0.016806 0.032810 -0.020789 0.113519 0.014033 -0.207386 0.036376 -0.179917 0.079934 0.099984 12.307194 17.351227 3.872734 -6.939761 8.087268 -2.237571 11.483088 -0.016920 113 C 18.085767 8.425393 6.349286 0.071858 44.429565 0.49273835E+03 0.11860682E+05 10.779745 7.529908 0.826560 2.216440 0.999415 28.885580 81.934075 0.589683 0.431513 -1.062944 -0.002229 -0.024420 0.011105 0.026919 -0.000311 -0.002238 -0.067895 0.222037 0.180883 -0.161915 0.078906 0.083009 13.300381 6.349562 -0.723133 -0.147367 24.106104 5.962837 9.445476 -0.023556 114 C 18.120077 12.165024 7.305287 0.007121 37.564692 0.57229004E+03 0.14341552E+05 9.715271 8.187380 0.456467 2.074152 0.999834 30.998193 90.552992 0.556444 0.439243 -1.055228 -0.010182 -0.007294 -0.007528 0.014614 -0.014748 -0.006292 -0.041850 0.253012 0.227203 -0.172390 0.081161 0.091229 10.196967 7.009689 0.145606 0.291046 15.230994 2.642056 8.350219 -0.018239 115 C 16.317677 10.033787 7.626687 0.000404 37.804708 0.57772093E+03 0.14519950E+05 9.776950 8.246759 0.534810 2.099676 0.999787 31.133759 91.247418 0.552051 0.441448 -1.053321 0.007414 0.003899 -0.008085 0.011642 -0.050591 0.081690 0.020447 -0.204011 0.167828 -0.172825 0.085114 0.087711 10.220236 14.181427 -0.301671 -3.470719 6.695990 -0.240443 9.783291 -0.017855 116 C 17.222211 10.764191 5.219467 0.070381 42.600873 0.50859857E+03 0.12344381E+05 10.491109 7.643440 0.767601 2.192391 0.999652 29.258927 83.438942 0.585839 0.430759 -1.063015 -0.011910 0.013896 -0.014082 0.023092 0.044691 -0.107470 0.058284 -0.038062 -0.272848 -0.176776 0.079862 0.096914 12.686105 12.219957 -3.285530 7.355202 8.568110 -4.133713 17.270248 -0.015767 117 C 7.889394 7.534066 12.429646 0.034337 20.163289 0.27718016E+03 0.58732232E+04 6.503909 5.536830 0.190111 2.088616 0.999772 25.525402 71.648689 0.696948 0.414755 -1.056152 -0.136157 0.062544 -0.008920 0.150100 -0.023819 0.049805 -0.019537 -0.041521 0.013156 -0.061634 -0.001213 0.062847 6.955800 5.884305 -0.096133 -0.594645 7.177604 -1.825502 7.805491 0.000310 118 C 7.366806 7.222989 13.561105 -0.234101 23.446256 0.33112088E+03 0.73800686E+04 7.287116 6.114286 -0.257579 1.929576 0.997568 28.556049 83.864981 0.649077 0.423386 -1.044328 -0.041426 -0.015135 -0.079909 0.091272 -0.007277 -0.006456 -0.015778 0.016697 -0.056893 -0.029409 0.008842 0.020567 7.761691 8.024570 0.725217 -1.776456 6.947004 -1.761998 8.313500 0.000811 119 C 6.103320 6.637815 13.757880 -0.016674 23.035964 0.34459291E+03 0.77070857E+04 7.131845 6.199019 0.011600 2.026008 0.998165 26.991593 77.741851 0.654864 0.418187 -1.054383 -0.002284 0.096257 -0.052876 0.109848 -0.017162 0.022856 -0.011518 0.036105 0.000800 -0.025428 -0.015405 0.040832 7.528217 10.162767 0.287456 0.097673 6.609673 -0.664882 5.812211 0.001385 120 C 17.667624 6.744227 13.413523 -0.023228 23.187244 0.31614317E+03 0.69543155E+04 7.164461 5.912011 -0.033864 2.007639 0.997607 27.238770 79.068804 0.671611 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48.288861 0.62614246E+03 0.15784837E+05 10.804796 8.060258 0.617475 2.155125 0.999755 31.547183 87.574201 0.624429 0.389095 -1.105823 0.011337 -0.043414 0.007650 0.045517 -0.036726 0.050075 0.060719 0.106171 0.099707 -0.117660 0.030428 0.087232 12.947033 15.726999 6.418973 -6.362350 11.074668 -4.885477 12.039431 0.048276 203 N 16.383539 13.201266 14.210463 -0.373310 47.362447 0.57594959E+03 0.14222561E+05 10.758835 7.801971 0.566811 2.176548 0.998624 29.795992 81.923512 0.625831 0.396329 -1.100493 0.001722 -0.002811 0.014251 0.014627 0.073833 -0.041211 0.024478 -0.088484 0.152945 -0.124642 0.060342 0.064300 13.192864 19.045248 -7.919964 5.448142 10.950046 -3.138467 9.583297 0.056099 204 N 7.648299 10.418667 15.701037 -0.450965 36.088241 0.61264833E+03 0.15346259E+05 8.763006 7.902227 0.777126 2.173400 0.998812 32.543699 89.774878 0.639729 0.382225 -1.111809 -0.105803 0.031277 -0.020080 0.112141 0.114472 -0.040667 0.017631 -0.218645 0.258507 -0.208050 0.092844 0.115206 8.922673 10.477369 -1.721041 1.605868 8.303969 -0.705453 7.986682 0.020116 205 N 17.212164 9.522926 16.233971 -0.441135 35.283138 0.59040506E+03 0.14665656E+05 8.644298 7.768627 0.786073 2.184470 0.999550 32.227389 88.780889 0.643258 0.383327 -1.110048 0.076725 0.068535 -0.040130 0.110427 -0.138696 0.081418 0.061336 -0.004117 0.215555 -0.210829 0.092494 0.118335 8.776608 7.203930 1.898724 -1.012443 10.346846 -1.579364 8.779049 0.015850 206 N 19.000278 10.121585 12.472281 -0.429986 49.562233 0.65690915E+03 0.16755396E+05 11.050434 8.303117 0.520792 2.130141 0.999725 31.429478 87.676619 0.610167 0.393558 -1.102994 0.000612 0.007103 0.013542 0.015304 0.012903 0.000170 -0.069384 0.074433 -0.166941 -0.106003 0.036858 0.069145 13.364288 6.838477 -0.192270 -0.018951 16.786120 8.904378 16.468266 0.043780 207 N 9.549708 1.526337 3.284509 -0.536912 32.277391 0.55725457E+03 0.13725235E+05 8.390035 7.517997 -0.042472 1.993814 0.997496 30.309102 84.777601 0.653820 0.380349 -1.105605 -0.064199 0.069323 0.079949 0.123770 -0.074419 -0.014060 0.004316 0.023391 0.218119 -0.111872 0.034272 0.077600 8.980597 9.301545 -1.808418 -1.545088 8.446235 2.191744 9.194012 0.034309 208 N 14.126246 12.421811 4.998095 -0.314159 31.503916 0.52896931E+03 0.12875074E+05 8.289385 7.386976 -0.003437 2.023965 0.998720 28.449395 79.409048 0.650508 0.386843 -1.099646 -0.129670 0.069203 0.032155 0.150457 0.063358 0.042746 0.004731 -0.108323 -0.194106 -0.096714 -0.021798 0.118513 8.717454 7.602655 1.991875 -0.616578 11.398457 0.913970 7.151252 0.043971 209 N 14.243066 10.222767 2.827007 -0.525900 30.169355 0.53936282E+03 0.13168410E+05 7.921637 7.324475 0.041168 2.034430 0.996394 29.615017 82.305534 0.672590 0.372995 -1.111707 -0.090691 -0.018993 0.081618 0.123479 -0.031642 -0.038516 -0.043392 0.103506 0.149420 -0.103846 0.023315 0.080531 8.228288 8.855405 -0.417571 -1.977880 7.032903 -0.299202 8.796555 0.033607 210 N 16.279782 3.252222 13.928419 -0.551419 29.198477 0.50960737E+03 0.12273255E+05 7.695864 7.065081 0.196858 2.076773 0.996312 29.797484 82.393649 0.692392 0.367308 -1.115387 0.100254 -0.104041 0.056245 0.155045 -0.038443 -0.057147 -0.034990 -0.008385 -0.122524 -0.096962 0.034871 0.062091 7.938040 8.096472 -0.009864 0.970099 8.126317 -1.087064 7.591329 0.043777 211 N 14.373713 0.904029 4.099488 -0.069589 32.235557 0.44293096E+03 0.10180393E+05 8.379202 6.759518 0.766460 2.324416 0.999720 24.412431 63.476696 0.688892 0.386836 -1.113966 -0.076598 0.128737 -0.000031 0.149801 0.078429 0.026392 0.015740 0.085095 0.197403 -0.122127 0.029971 0.092156 9.634600 8.942024 1.658585 5.288761 7.143230 3.148370 12.818546 0.458429 212 N 8.961846 12.986725 12.298462 -0.069579 32.236035 0.44293818E+03 0.10180676E+05 8.379554 6.759752 0.766232 2.324336 0.999720 24.412527 63.478847 0.688847 0.386856 -1.113943 0.076625 -0.128699 -0.000009 0.149782 0.078458 0.026389 0.015704 0.085087 0.197407 -0.122151 0.030006 0.092145 9.635047 8.942535 1.658674 5.289136 7.143491 3.148432 12.819116 0.458601 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 15.713452 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= 82780 The rms potential error without charges in kcal/mol is= 7.30507 The rms potential error with partial charges in kcal/mol is= 2.01636 The RRMSE value at monopole order= 0.27602 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.01273 The RRMSE value at monopole order with cloud penetration is= 0.27552 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.75001 The RRMSE value at dipole order= 0.10267 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.75017 The RRMSE value at dipole order with cloud penetration= 0.10269 ****************************************************** 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.