219 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.341000 0.000000 0.000000 }, { -3.113645 18.915345 0.000000 }, { 3.113645 9.457667 16.381173 }] Mn -1.556823 9.457672 0.000000 0.510870 Mn 1.556822 4.728834 8.190587 0.509491 Mn 4.670500 14.186506 8.190587 0.510353 H 7.385926 19.619937 12.778953 0.130225 H 6.521879 17.693409 14.041941 0.123572 H 4.238943 22.823250 14.500614 0.125987 H 2.253983 22.755156 13.072176 0.131270 H 6.976784 20.525035 16.128903 0.122844 H 8.696464 22.006107 16.204256 0.072115 H 3.296143 15.397091 0.910793 0.083942 H 1.497999 14.063559 0.884583 0.122168 H 1.325489 20.502339 11.194894 0.135286 H 8.687746 6.763179 7.068476 0.092215 H 1.874423 4.652227 5.073249 0.086865 H 7.996830 22.633152 13.260560 0.136721 H 4.272267 20.172267 9.381498 0.129148 H 3.408224 22.229310 10.418426 0.124080 H 1.125291 20.061613 5.746515 0.125928 H -0.859675 18.858597 6.519707 0.130149 H 3.863138 22.620859 6.922684 0.122441 H 5.582818 21.945581 5.602361 0.072660 H 6.409792 2.547896 2.591502 0.084219 H 4.611648 3.191963 3.759479 0.121757 H 7.552824 18.359231 9.409346 0.135037 H 2.460420 12.197558 6.989847 0.091809 H 4.988088 11.525116 9.815599 0.085445 H 4.883172 19.082744 6.531174 0.137243 H 1.158594 16.953820 10.601895 0.128596 H 0.294556 16.823305 8.301978 0.124407 H 7.352604 13.861161 12.515216 0.125985 H 5.367641 15.132272 13.170463 0.132118 H 0.749456 13.600130 9.710759 0.121978 H 2.469131 12.794336 10.955729 0.074131 H 9.523447 10.428025 12.878878 0.084257 H 7.725308 11.117490 11.737110 0.122077 H 4.439151 17.884455 12.158107 0.133635 H 5.574092 9.412275 2.322850 0.091953 H -1.239228 12.195668 1.492325 0.086570 H 1.769488 15.030129 12.970613 0.136334 H 1.955074 8.753075 3.602220 0.130223 H 2.819121 10.679603 2.339232 0.123572 H 5.102057 5.549762 1.880559 0.125986 H 7.087017 5.617856 3.308997 0.131270 H 2.364216 7.847977 0.252270 0.122845 H 0.644536 6.366905 0.176917 0.072115 H 6.044857 12.975921 15.470380 0.083945 H 7.843001 14.309453 15.496590 0.122166 H 8.015511 7.870673 5.186279 0.135284 H 0.653254 21.609833 9.312697 0.092211 H 7.466577 23.720785 11.307924 0.086864 H 1.344170 5.739860 3.120613 0.136718 H 5.068733 8.200745 6.999675 0.129147 H 5.932776 6.143702 5.962747 0.124080 H 8.215709 8.311399 10.634658 0.125927 H 10.200675 9.514415 9.861466 0.130149 H 5.477862 5.752153 9.458489 0.122441 H 3.758182 6.427431 10.778812 0.072660 H 2.931208 25.825116 13.789671 0.084220 H 4.729352 25.181049 12.621694 0.121755 H 1.788176 10.013781 6.971827 0.135034 H 6.880580 16.175454 9.391326 0.091806 H 4.352912 16.847896 6.565574 0.085444 H 4.457828 9.290268 9.849999 0.137241 H 8.182406 11.419192 5.779278 0.128594 H 9.046444 11.549707 8.079195 0.124407 H 1.988396 14.511851 3.865957 0.125984 H 3.973359 13.240740 3.210710 0.132119 H 8.591544 14.772882 6.670414 0.121978 H 6.871869 15.578676 5.425444 0.074131 H -0.182447 17.944987 3.502295 0.084260 H 1.615692 17.255522 4.644063 0.122075 H 4.901849 10.488557 4.223066 0.133632 H 3.766908 18.960737 14.058323 0.091950 H 10.580228 16.177344 14.888848 0.086569 H 7.571512 13.342883 3.410560 0.136332 C 0.368664 8.720919 2.219649 0.167567 C 7.774509 19.236901 13.530849 -0.214007 C 7.297182 18.175750 14.222134 -0.208891 C 8.222873 17.943091 15.283634 0.174792 C 8.116382 16.901801 16.192790 -0.115922 C 5.949912 7.168915 0.789573 0.164716 C 3.524356 22.235929 14.584158 -0.203433 C 2.444538 22.196207 13.791310 -0.195749 C 1.635605 21.101008 14.292573 0.160707 C -0.451478 7.673955 2.673407 -0.116582 C 2.435835 12.383876 0.281756 0.141566 C 3.705277 11.952607 -0.016381 -0.208097 C 4.732788 12.854868 0.036039 0.087847 C 3.409169 14.506178 0.668352 0.082730 C 2.327480 13.714571 0.650333 -0.207273 C -0.052621 6.950442 3.923291 0.159733 C 8.684949 7.228497 5.128945 -0.199690 C 9.082872 6.541870 6.255970 0.074928 C 1.222421 5.316156 5.102735 0.101154 C 8.431188 22.406168 12.470987 -0.188079 C 3.482318 7.019482 7.718809 0.165597 C 4.660853 21.014945 9.337269 -0.211877 C 4.183528 22.144191 9.910610 -0.209524 C 5.109223 23.179806 9.581348 0.174123 C 5.002736 24.487802 10.028554 -0.118142 C 9.063560 6.557001 9.777922 0.166254 C 0.410704 20.427625 6.213379 -0.204502 C -0.669118 19.760859 6.644204 -0.194744 C 7.862952 20.742565 7.342042 0.161702 C 2.662177 7.935930 8.398627 -0.116823 C 5.549481 3.509740 5.515541 0.142564 C 6.818922 3.467181 6.038100 -0.206927 C 7.846433 3.061447 5.230509 0.087114 C 6.522817 2.783392 3.484275 0.081465 C 5.441128 3.163590 4.178837 -0.205837 C 3.061040 9.380117 8.400266 0.159771 C 2.457614 10.285216 7.556635 -0.199578 C 2.855542 11.604562 7.587759 0.076438 C 4.336087 11.218688 9.225877 0.103402 C 5.317527 18.512446 7.122534 -0.188742 C 6.595993 12.632611 6.442715 0.167919 C 1.547180 16.494178 9.894228 -0.211367 C 1.069858 16.426083 8.629602 -0.211381 C 1.995551 15.623127 7.897364 0.174930 C 1.889066 15.356421 6.541002 -0.117174 C 2.836244 14.647095 5.813678 0.164724 C 6.638018 14.082470 11.964809 -0.202763 C 5.558199 14.788958 12.326833 -0.198036 C 4.749271 14.902451 11.127731 0.161523 C 5.775856 12.763127 5.309138 -0.117917 C 8.663148 12.479395 10.583876 0.143821 C 9.932591 12.953225 10.359454 -0.207426 C 1.619099 12.456697 11.114626 0.085783 C 9.636475 11.083442 12.228546 0.081842 C 8.554789 11.494851 11.552003 -0.207618 C 6.174718 12.042453 4.057617 0.158807 C 5.571289 10.859298 3.695593 -0.196516 C 5.969217 10.226580 2.537444 0.074576 C 7.449768 11.838168 2.052561 0.102597 C 2.203845 15.827411 13.168825 -0.187548 C 8.972336 19.652093 14.161524 0.167567 C 1.566491 9.136111 2.850324 -0.214007 C 2.043818 10.197262 2.159039 -0.208891 C 1.118127 10.429921 1.097539 0.174791 C 1.224618 11.471211 0.188383 -0.115919 C 3.391088 21.204097 15.591600 0.164716 C 5.816644 6.137083 1.797015 -0.203433 C 6.896462 6.176805 2.589863 -0.195750 C 7.705395 7.272004 2.088600 0.160711 C 9.792478 20.699057 13.707766 -0.116577 C 6.905165 15.989136 16.099417 0.141568 C 2.522078 6.962738 0.016381 -0.208097 C 4.608212 15.518144 16.345134 0.087848 C 5.931831 13.866834 15.712821 0.082729 C 7.013520 14.658441 15.730840 -0.207273 C 0.052621 21.422570 12.457882 0.159741 C 0.656051 21.144515 11.252228 -0.199693 C 0.258128 21.831142 10.125203 0.074929 C 8.118579 23.056856 11.278438 0.101155 C 0.909812 5.966844 3.910186 -0.188069 C 5.858682 21.353530 8.662364 0.165599 C 4.680147 7.358067 7.043904 -0.211874 C 5.157472 6.228821 6.470563 -0.209525 C 4.231777 5.193206 6.799825 0.174123 C 4.338264 3.885210 6.352619 -0.118139 C 0.277440 21.816011 6.603251 0.166257 C 8.930296 7.945387 10.167794 -0.204498 C 10.010118 8.612153 9.736969 -0.194745 C 1.478048 7.630447 9.039131 0.161714 C 6.678823 20.437082 7.982546 -0.116811 C 3.791519 24.863272 10.865632 0.142567 C 5.635723 5.990486 10.343073 -0.206927 C 1.494567 25.311565 11.150664 0.087114 C 2.818183 25.589620 12.896898 0.081464 C 3.899872 25.209422 12.202336 -0.205837 C 6.279960 18.992895 7.980907 0.159775 C 6.883386 18.087796 8.824538 -0.199580 C 6.485458 16.768450 8.793414 0.076439 C 5.004913 17.154324 7.155296 0.103399 C 4.023473 9.860566 9.258639 -0.188739 C 2.745007 15.740401 9.938458 0.167919 C 7.793820 11.878834 6.486945 -0.211367 C 8.271142 11.946929 7.751571 -0.211381 C 7.345449 12.749885 8.483809 0.174929 C 7.451934 13.016591 9.840171 -0.117172 C 6.504756 13.725917 10.567495 0.164725 C 2.702982 14.290542 4.416364 -0.202762 C 3.782801 13.584054 4.054340 -0.198036 C 4.591729 13.470561 5.253442 0.161529 C 3.565144 15.609885 11.072035 -0.117911 C 0.677852 15.893617 5.797297 0.143823 C -0.591591 15.419787 6.021719 -0.207426 C 7.721901 15.916315 5.266547 0.085783 C -0.295475 17.289570 4.152627 0.081841 C 0.786211 16.878161 4.829170 -0.207617 C 3.166282 16.330559 12.323556 0.158814 C 3.769711 17.513714 12.685580 -0.196519 C 3.371783 18.146432 13.843729 0.074578 C 1.891232 16.534844 14.328612 0.102594 C 7.137155 12.545601 3.212348 -0.187543 N 0.103382 9.514513 1.116049 -0.318360 N 7.117538 7.860366 0.963704 -0.315560 N 4.620697 14.094769 0.365300 -0.284357 N 10.011366 5.565838 6.246141 -0.158430 N 3.217032 5.666940 7.583336 -0.316160 N 10.231187 6.362079 9.092042 -0.316049 N 7.734343 2.726646 3.992092 -0.284509 N 3.784036 12.084065 8.437942 -0.159899 N 6.330707 13.191559 7.681787 -0.318174 N 4.003868 14.150567 6.325426 -0.314368 N 1.507004 11.551597 12.023781 -0.283806 N 6.897715 10.723109 1.697090 -0.159406 N 9.237618 18.858499 15.265124 -0.318359 N 2.223462 20.512646 15.417469 -0.315560 N 4.720303 14.278243 16.015873 -0.284358 N -0.670366 22.807174 10.135032 -0.158431 N 6.123968 22.706072 8.797837 -0.316160 N -0.890187 22.010933 7.289131 -0.316048 N 1.606657 25.646366 12.389081 -0.284510 N 5.556964 16.288947 7.943231 -0.159899 N 3.010293 15.181453 8.699386 -0.318174 N 5.337132 14.222445 10.055747 -0.314368 N -1.507004 16.821415 4.357392 -0.283806 N 2.443285 17.649903 14.684083 -0.159406 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 Mn -1.556823 9.457672 0.000000 0.510870 109.754138 0.20537407E+04 0.68208290E+05 20.059662 15.811521 0.700667 1.934215 0.996577 65.945221 196.005229 0.404000 0.456492 -1.085388 0.000000 -0.000000 -0.000000 0.000000 0.042669 0.044858 -0.078168 -0.006111 -0.088158 -0.116908 0.039763 0.077145 24.970872 24.091745 0.849057 1.500010 18.475734 -0.212041 32.345138 -1.631274 2 Mn 1.556822 4.728834 8.190587 0.509491 109.839570 0.20557753E+04 0.68291030E+05 20.067940 15.817916 0.702583 1.934651 0.996545 65.954314 196.037720 0.403984 0.456409 -1.085465 -0.000000 -0.000000 0.000000 0.000000 0.018849 -0.059375 0.059031 -0.037236 -0.186825 -0.117289 0.041236 0.076053 24.981766 24.094629 0.865033 -1.481466 29.075703 -5.903113 21.774964 1.532845 3 Mn 4.670500 14.186506 8.190587 0.510353 109.769848 0.20541650E+04 0.68227874E+05 20.064631 15.814981 0.700343 1.934003 0.996580 65.951994 196.051729 0.403874 0.456597 -1.085294 -0.000000 -0.000000 -0.000000 0.000000 -0.060761 0.013309 0.018459 0.097462 0.216387 -0.116613 0.041351 0.075263 24.977463 24.092925 -1.718703 -0.012373 28.707018 6.113173 22.132447 1.529344 4 H 7.385926 19.619937 12.778953 0.130225 1.007059 0.71965873E+01 0.68877480E+02 1.665405 1.576752 -0.961588 2.430425 0.998714 3.371601 9.351490 0.493996 1.295483 -0.706027 -0.020580 0.009930 -0.028337 0.036403 0.005725 0.012576 -0.008057 0.011490 0.008827 -0.017952 0.001652 0.016300 1.697890 1.543967 -0.073567 0.303504 1.521681 -0.353231 2.028020 -0.000071 5 H 6.521879 17.693409 14.041941 0.123572 0.994988 0.69493301E+01 0.66849292E+02 1.727910 1.602862 -1.301997 2.263959 0.994714 3.736580 10.869674 0.459274 1.386374 -0.684636 -0.028732 -0.014637 -0.010794 0.034004 0.007044 0.010635 -0.006809 0.001886 -0.002003 -0.016425 0.005389 0.011036 1.800927 2.231198 0.510926 0.240603 1.654976 0.103373 1.516606 0.000235 6 H 4.238943 22.823250 14.500614 0.125987 1.037882 0.74952857E+01 0.72622935E+02 1.706431 1.613363 -1.084175 2.369337 0.997406 3.507302 9.855734 0.485415 1.302289 -0.703611 0.026144 0.024648 -0.008922 0.037022 0.011293 -0.000208 -0.010535 0.006164 -0.018519 -0.016351 -0.000550 0.016901 1.726901 1.953543 0.436360 0.009871 1.695912 -0.157820 1.531247 0.000071 7 H 2.253983 22.755156 13.072176 0.131270 0.973762 0.67037765E+01 0.64237196E+02 1.739854 1.601531 -1.322299 2.262273 0.993657 3.756587 11.090233 0.445509 1.434770 -0.675329 -0.004225 0.026601 -0.026138 0.037532 0.002483 0.004090 -0.013384 -0.000003 0.011235 -0.014374 -0.000401 0.014775 1.837307 1.487506 -0.041973 0.178675 1.828950 -0.646070 2.195463 -0.000089 8 H 6.976784 20.525035 16.128903 0.122844 0.926625 0.69453904E+01 0.67203558E+02 1.683453 1.631627 -1.389020 2.227643 0.992216 3.854280 11.467269 0.440387 1.437395 -0.674424 0.007326 -0.032499 -0.007011 0.034044 -0.001371 -0.001992 0.003988 -0.005516 -0.041107 -0.014529 0.003822 0.010707 1.674854 1.549086 -0.177996 -0.133247 1.998076 0.258666 1.477399 0.000159 9 H 8.696464 22.006107 16.204256 0.072115 1.176299 0.83846944E+01 0.84262832E+02 1.910955 1.743235 -1.196526 2.295397 0.993583 3.944901 11.607314 0.448437 1.359114 -0.690251 0.040546 -0.010929 -0.008132 0.042773 0.002020 -0.004729 0.001842 0.016408 -0.054374 -0.018967 0.000898 0.018069 1.999272 2.723010 -0.395907 -0.339481 1.575280 0.130033 1.699527 0.000145 10 H 3.296143 15.397091 0.910793 0.083942 1.356139 0.97048840E+01 0.98080899E+02 1.906423 1.737163 -0.755131 2.510443 0.999606 3.333898 8.892016 0.519745 1.166063 -0.739727 -0.001987 0.040332 0.011073 0.041871 0.001477 -0.004199 0.006350 -0.008618 -0.054072 -0.020046 0.005443 0.014603 1.955985 1.489660 -0.062014 -0.028920 2.706029 0.366031 1.672264 -0.000013 11 H 1.497999 14.063559 0.884583 0.122168 1.061616 0.78175106E+01 0.75297335E+02 1.639169 1.576953 -0.837283 2.481907 0.999568 3.217185 8.542149 0.533083 1.192890 -0.731146 -0.028995 0.013733 0.009643 0.033501 -0.002982 -0.006484 0.005819 0.003266 -0.038689 -0.015887 0.003156 0.012730 1.635845 1.976770 -0.181337 -0.146483 1.449763 0.130696 1.481003 0.000046 12 H 1.325489 20.502339 11.194894 0.135286 0.910935 0.66342862E+01 0.62268470E+02 1.565896 1.520055 -0.836515 2.498449 0.999568 3.265639 8.993708 0.499662 1.306037 -0.704018 0.026714 -0.023001 -0.002369 0.035331 -0.012113 -0.006014 -0.000878 0.004608 0.010639 -0.015226 0.002660 0.012566 1.573579 1.700991 -0.361567 -0.023988 1.625352 -0.040636 1.394394 -0.000005 13 H 8.687746 6.763179 7.068476 0.092215 1.077389 0.79797336E+01 0.79022889E+02 1.790068 1.692565 -1.141834 2.331149 0.995504 3.759339 10.897256 0.459418 1.346275 -0.693502 -0.020900 0.014273 0.038852 0.046368 -0.013898 -0.007308 0.001570 -0.004972 0.007677 -0.016575 0.000934 0.015641 1.822524 1.621489 -0.064651 -0.266472 1.434141 0.061122 2.411942 -0.000398 14 H 1.874423 4.652227 5.073249 0.086865 1.172510 0.85011615E+01 0.84898558E+02 1.845242 1.708738 -1.183108 2.306553 0.996079 3.688632 10.480893 0.476190 1.287964 -0.706431 0.028755 -0.032090 -0.004571 0.043330 -0.009842 -0.007248 0.004694 -0.008153 0.017746 -0.014284 -0.000684 0.014968 1.925507 2.149434 -0.663457 0.165298 2.066721 -0.241616 1.560365 -0.000665 15 H 7.996830 22.633152 13.260560 0.136721 0.960551 0.69533550E+01 0.66006069E+02 1.620702 1.554506 -0.904688 2.465487 0.999176 3.291642 9.104121 0.495102 1.303233 -0.704696 -0.015186 0.010673 0.030583 0.035775 -0.013095 -0.004948 0.000861 0.001787 0.013973 -0.015835 0.002848 0.012987 1.635889 1.516778 -0.099092 -0.352227 1.325091 0.007378 2.065799 -0.000040 16 H 4.272267 20.172267 9.381498 0.129148 1.009866 0.72186205E+01 0.69119389E+02 1.666028 1.577193 -0.948189 2.435707 0.998899 3.375610 9.355076 0.495010 1.292250 -0.706691 -0.021107 -0.029872 0.005668 0.037013 0.008014 -0.011353 -0.000342 -0.003342 -0.034884 -0.018057 0.001755 0.016302 1.698576 1.544488 0.300074 -0.088093 2.208594 -0.042740 1.342647 0.000045 17 H 3.408224 22.229310 10.418426 0.124080 0.992185 0.69247096E+01 0.66533101E+02 1.722618 1.598498 -1.287373 2.270427 0.994918 3.726667 10.823600 0.460697 1.383739 -0.685171 -0.028706 -0.001872 0.018087 0.033980 0.005791 -0.011447 0.003337 -0.004044 -0.019700 -0.016473 0.005300 0.011173 1.795087 2.222869 -0.046798 -0.559566 1.457858 0.008147 1.704533 -0.000289 18 H 1.125291 20.061613 5.746515 0.125928 1.037507 0.74912749E+01 0.72558993E+02 1.704420 1.611694 -1.078590 2.371650 0.997416 3.505395 9.841862 0.486329 1.300291 -0.704031 0.026226 -0.020307 -0.017119 0.037326 -0.005749 -0.009606 0.007919 0.001578 -0.032100 -0.016341 -0.000448 0.016789 1.724778 1.950814 -0.208983 -0.381904 1.707124 0.149790 1.516396 -0.000152 19 H -0.859675 18.858597 6.519707 0.130149 0.976397 0.67256022E+01 0.64506745E+02 1.743852 1.604759 -1.329718 2.258901 0.993516 3.764665 11.123805 0.444746 1.435886 -0.675114 -0.004372 -0.036415 -0.010040 0.038026 0.002279 -0.004182 0.004457 -0.015650 -0.036132 -0.014408 -0.000339 0.014746 1.841851 1.490437 0.176525 -0.053146 2.671525 0.165070 1.363589 0.000018 20 H 3.863138 22.620859 6.922684 0.122441 0.926549 0.69428543E+01 0.67159494E+02 1.682053 1.630305 -1.383719 2.229915 0.992327 3.851155 11.448847 0.441068 1.435591 -0.674770 0.007313 0.009943 0.032129 0.034418 -0.001197 0.002231 0.008189 0.015288 0.021485 -0.014541 0.003837 0.010704 1.673456 1.547761 -0.026337 0.220463 1.382515 0.096035 2.090092 -0.000205 21 H 5.582818 21.945581 5.602361 0.072660 1.175903 0.83814139E+01 0.84219407E+02 1.910199 1.742629 -1.197104 2.295282 0.993641 3.943938 11.602762 0.448629 1.358702 -0.690322 0.040215 -0.001668 0.013717 0.042523 -0.004992 0.000403 0.007247 0.032191 -0.007194 -0.018832 0.000757 0.018076 1.998430 2.721645 -0.095984 0.512249 1.555334 -0.118772 1.718313 -0.000170 22 H 6.409792 2.547896 2.591502 0.084219 1.352656 0.96753569E+01 0.97683876E+02 1.900453 1.732395 -0.748903 2.512157 0.999635 3.332727 8.877238 0.521545 1.163210 -0.740363 -0.002323 -0.010698 -0.040443 0.041898 -0.004331 0.000744 0.010425 0.020361 0.032914 -0.020023 0.005403 0.014620 1.949593 1.485811 0.005919 0.067791 1.609285 0.263131 2.753682 -0.000052 23 H 4.611648 3.191963 3.759479 0.121757 1.064281 0.78419099E+01 0.75595971E+02 1.642459 1.579829 -0.844392 2.478619 0.999506 3.220734 8.556932 0.532353 1.193520 -0.731004 -0.029096 0.001636 -0.016687 0.033581 -0.004124 0.005748 0.004727 0.021671 0.016254 -0.015891 0.003209 0.012681 1.639176 1.981527 -0.036326 0.231368 1.362197 -0.079142 1.573805 -0.000093 24 H 7.552824 18.359231 9.409346 0.135037 0.912679 0.66504036E+01 0.62455928E+02 1.567509 1.521581 -0.833558 2.499240 0.999573 3.269581 9.006376 0.499582 1.305490 -0.704111 0.027035 0.009748 0.020861 0.035512 0.000628 0.013576 -0.002833 -0.001886 -0.008885 -0.015267 0.002595 0.012671 1.575181 1.702778 0.160273 0.325699 1.488778 0.120504 1.533986 -0.000096 25 H 2.460420 12.197558 6.989847 0.091809 1.079151 0.79965952E+01 0.79246515E+02 1.793414 1.695420 -1.154198 2.326120 0.995436 3.764722 10.923446 0.458512 1.347971 -0.693153 -0.020983 0.026352 -0.031919 0.046405 0.000618 0.015663 -0.001596 -0.004754 0.008092 -0.016629 0.001104 0.015524 1.826025 1.624174 -0.199233 0.189943 2.119143 -0.455623 1.734760 -0.000404 26 H 4.988088 11.525116 9.815599 0.085445 1.175585 0.85218834E+01 0.85078235E+02 1.840613 1.704726 -1.151753 2.317661 0.996341 3.689129 10.448867 0.479754 1.278807 -0.708350 0.029092 0.012113 0.030680 0.043981 -0.001345 0.012309 -0.004258 -0.007514 0.019231 -0.014357 -0.000683 0.015039 1.920448 2.143566 0.472960 0.490161 1.890985 0.338807 1.726793 -0.000687 27 H 4.883172 19.082744 6.531174 0.137243 0.958766 0.69378849E+01 0.65825804E+02 1.619165 1.553155 -0.905885 2.465462 0.999158 3.288075 9.093415 0.495112 1.303869 -0.704575 -0.014948 0.021215 -0.024323 0.035569 0.002322 0.013793 -0.003713 -0.003339 -0.001376 -0.015774 0.002814 0.012960 1.634287 1.515432 -0.255021 0.261512 1.872121 -0.323821 1.515309 -0.000117 28 H 1.158594 16.953820 10.601895 0.128596 1.010546 0.72247630E+01 0.69199974E+02 1.667665 1.578541 -0.951993 2.433760 0.998801 3.377423 9.364693 0.494429 1.293360 -0.706467 -0.020898 0.019766 0.023126 0.036909 -0.013948 -0.001331 0.008484 0.010676 0.006649 -0.018068 0.001576 0.016492 1.700343 1.545966 -0.226830 -0.216350 1.597751 0.397158 1.957311 0.000105 29 H 0.294556 16.823305 8.301978 0.124407 0.990479 0.69081321E+01 0.66295033E+02 1.716460 1.593450 -1.270494 2.277365 0.995119 3.715431 10.763846 0.463061 1.378311 -0.686248 -0.028665 0.016679 -0.007099 0.033915 -0.012802 0.000910 0.003362 0.007695 0.015434 -0.016428 0.005340 0.011088 1.788270 2.213036 -0.458055 0.318112 1.630123 -0.110023 1.521651 -0.000259 30 H 7.352604 13.861161 12.515216 0.125985 1.036472 0.74825669E+01 0.72466868E+02 1.704808 1.611963 -1.082526 2.370479 0.997345 3.504301 9.844158 0.485653 1.302240 -0.703638 0.026311 -0.004501 0.025638 0.037011 -0.005470 0.009915 0.002544 0.019500 0.023074 -0.016228 -0.000639 0.016867 1.725210 1.951389 -0.226355 0.372268 1.434555 0.007618 1.789685 -0.000095 31 H 5.367641 15.132272 13.170463 0.132118 0.971534 0.66865530E+01 0.64047676E+02 1.739208 1.600992 -1.328819 2.260108 0.993517 3.754543 11.091533 0.444834 1.437498 -0.674832 -0.004237 0.009111 0.035654 0.037043 -0.004777 -0.000006 0.009033 0.007518 0.033699 -0.014381 -0.000429 0.014810 1.836594 1.487009 -0.133632 -0.125576 1.543804 0.481407 2.478970 0.000069 32 H 0.749456 13.600130 9.710759 0.121978 0.926987 0.69477503E+01 0.67230149E+02 1.683840 1.631873 -1.388764 2.227635 0.992164 3.854741 11.467872 0.440379 1.437340 -0.674450 0.007145 0.022699 -0.024663 0.034272 0.002598 -0.000170 -0.012098 0.008576 0.001290 -0.014579 0.003789 0.010790 1.675239 1.549177 0.204467 -0.087636 1.832174 -0.355244 1.644365 -0.000169 33 H 2.469131 12.794336 10.955729 0.074131 1.172740 0.83581926E+01 0.83976862E+02 1.911621 1.743897 -1.214121 2.289269 0.993346 3.943410 11.622721 0.446785 1.364458 -0.689190 0.039822 0.012097 -0.005026 0.041922 0.003091 0.003972 -0.008852 0.028937 -0.016556 -0.018641 0.000646 0.017995 1.999919 2.723779 0.492143 -0.173137 1.781750 -0.011184 1.494227 -0.000160 34 H 9.523447 10.428025 12.878878 0.084257 1.350033 0.96523512E+01 0.97386385E+02 1.897225 1.729713 -0.744603 2.514153 0.999653 3.330758 8.866870 0.522270 1.162375 -0.740551 -0.002299 -0.029870 0.029591 0.042108 0.002689 0.003459 -0.016679 0.009283 -0.000089 -0.019918 0.005334 0.014584 1.946191 1.483674 0.055632 -0.038960 2.235498 -0.625352 2.119401 -0.000065 35 H 7.725308 11.117490 11.737110 0.122077 1.060963 0.78116309E+01 0.75230100E+02 1.638973 1.576735 -0.839234 2.481482 0.999554 3.216163 8.540150 0.532904 1.193457 -0.731025 -0.029175 -0.015218 0.007032 0.033649 0.007034 0.000625 -0.010554 0.011455 -0.014422 -0.015847 0.003122 0.012725 1.635668 1.976520 0.217496 -0.083838 1.586228 -0.051824 1.344256 -0.000045 36 H 4.439151 17.884455 12.158107 0.133635 0.914393 0.66611658E+01 0.62549018E+02 1.565997 1.520023 -0.826856 2.501207 0.999607 3.268342 8.986763 0.501481 1.300713 -0.705132 0.027242 0.013597 -0.019063 0.035923 0.011284 -0.007549 0.003688 -0.000376 -0.004250 -0.015254 0.002632 0.012622 1.573704 1.701343 0.201807 -0.301499 1.416852 -0.079954 1.602915 -0.000009 37 H 5.574092 9.412275 2.322850 0.091953 1.076926 0.79762665E+01 0.78981896E+02 1.789864 1.692463 -1.143726 2.330707 0.995528 3.758613 10.895559 0.459312 1.346697 -0.693430 -0.020899 -0.040838 -0.007222 0.046440 0.013247 -0.008342 -0.000184 -0.007573 0.000449 -0.016562 0.000951 0.015611 1.822262 1.621405 0.262992 0.077191 2.219944 0.392595 1.625436 0.000348 38 H -1.239228 12.195668 1.492325 0.086570 1.177545 0.85443411E+01 0.85436540E+02 1.850139 1.712706 -1.182633 2.305714 0.996152 3.696426 10.509050 0.475798 1.287414 -0.706518 0.028295 0.020014 -0.025594 0.043084 0.011363 -0.004981 -0.000388 -0.015737 -0.005711 -0.014339 -0.000863 0.015202 1.930950 2.156004 0.189533 -0.660473 1.481030 -0.099033 2.155816 0.000619 39 H 1.769488 15.030129 12.970613 0.136334 0.961060 0.69533853E+01 0.65956966E+02 1.615686 1.550087 -0.892940 2.469336 0.999301 3.288636 9.070166 0.498304 1.295828 -0.706230 -0.015221 -0.032259 -0.006148 0.036196 0.010891 -0.008875 0.002947 -0.004809 -0.005787 -0.015858 0.002828 0.013030 1.630665 1.512197 0.352555 0.089743 1.880342 0.315308 1.499455 0.000037 40 H 1.955074 8.753075 3.602220 0.130223 1.007060 0.71965951E+01 0.68877574E+02 1.665406 1.576753 -0.961589 2.430425 0.998714 3.371603 9.351497 0.493996 1.295483 -0.706027 0.020580 -0.009930 0.028337 0.036403 0.005725 0.012576 -0.008057 0.011490 0.008827 -0.017952 0.001652 0.016300 1.697891 1.543969 -0.073567 0.303505 1.521682 -0.353231 2.028022 -0.000071 41 H 2.819121 10.679603 2.339232 0.123572 0.994988 0.69493350E+01 0.66849347E+02 1.727910 1.602862 -1.301997 2.263959 0.994714 3.736581 10.869675 0.459274 1.386373 -0.684637 0.028732 0.014637 0.010794 0.034004 0.007044 0.010635 -0.006809 0.001886 -0.002003 -0.016425 0.005389 0.011036 1.800927 2.231198 0.510926 0.240603 1.654976 0.103372 1.516606 0.000235 42 H 5.102057 5.549762 1.880559 0.125986 1.037883 0.74952944E+01 0.72623044E+02 1.706432 1.613364 -1.084176 2.369336 0.997406 3.507304 9.855743 0.485415 1.302289 -0.703611 -0.026144 -0.024648 0.008922 0.037022 0.011293 -0.000208 -0.010535 0.006164 -0.018519 -0.016351 -0.000550 0.016901 1.726902 1.953545 0.436361 0.009871 1.695914 -0.157820 1.531248 0.000071 43 H 7.087017 5.617856 3.308997 0.131270 0.973762 0.67037765E+01 0.64237195E+02 1.739854 1.601531 -1.322300 2.262273 0.993657 3.756587 11.090233 0.445509 1.434770 -0.675329 0.004225 -0.026601 0.026138 0.037532 0.002483 0.004090 -0.013384 -0.000003 0.011235 -0.014374 -0.000401 0.014775 1.837306 1.487506 -0.041973 0.178675 1.828950 -0.646070 2.195463 -0.000089 44 H 2.364216 7.847977 0.252270 0.122845 0.926625 0.69453866E+01 0.67203517E+02 1.683453 1.631626 -1.389020 2.227643 0.992216 3.854279 11.467268 0.440387 1.437396 -0.674424 -0.007326 0.032499 0.007011 0.034044 -0.001371 -0.001992 0.003988 -0.005516 -0.041107 -0.014529 0.003822 0.010707 1.674853 1.549086 -0.177995 -0.133247 1.998076 0.258666 1.477398 0.000159 45 H 0.644536 6.366905 0.176917 0.072115 1.176299 0.83846905E+01 0.84262783E+02 1.910954 1.743234 -1.196525 2.295398 0.993583 3.944900 11.607310 0.448437 1.359114 -0.690251 -0.040546 0.010929 0.008132 0.042773 0.002020 -0.004729 0.001842 0.016408 -0.054374 -0.018967 0.000898 0.018069 1.999272 2.723009 -0.395907 -0.339481 1.575279 0.130033 1.699527 0.000146 46 H 6.044857 12.975921 15.470380 0.083945 1.356132 0.97048302E+01 0.98080203E+02 1.906415 1.737156 -0.755130 2.510445 0.999606 3.333892 8.891988 0.519747 1.166060 -0.739727 0.001987 -0.040331 -0.011073 0.041871 0.001477 -0.004199 0.006350 -0.008618 -0.054072 -0.020046 0.005443 0.014603 1.955976 1.489655 -0.062013 -0.028920 2.706015 0.366028 1.672257 -0.000013 47 H 7.843001 14.309453 15.496590 0.122166 1.061616 0.78175191E+01 0.75297442E+02 1.639171 1.576955 -0.837284 2.481907 0.999568 3.217186 8.542155 0.533082 1.192891 -0.731146 0.028995 -0.013733 -0.009643 0.033501 -0.002982 -0.006484 0.005819 0.003266 -0.038690 -0.015887 0.003156 0.012731 1.635847 1.976772 -0.181338 -0.146483 1.449765 0.130696 1.481005 0.000046 48 H 8.015511 7.870673 5.186279 0.135284 0.910937 0.66343029E+01 0.62268664E+02 1.565899 1.520057 -0.836517 2.498448 0.999568 3.265643 8.993721 0.499662 1.306038 -0.704018 -0.026714 0.023001 0.002369 0.035331 -0.012113 -0.006014 -0.000878 0.004608 0.010639 -0.015226 0.002660 0.012566 1.573581 1.700994 -0.361568 -0.023988 1.625354 -0.040636 1.394396 -0.000005 49 H 0.653254 21.609833 9.312697 0.092211 1.077393 0.79797699E+01 0.79023352E+02 1.790074 1.692571 -1.141839 2.331147 0.995504 3.759349 10.897298 0.459416 1.346277 -0.693501 0.020900 -0.014274 -0.038852 0.046368 -0.013898 -0.007308 0.001570 -0.004972 0.007677 -0.016575 0.000934 0.015641 1.822531 1.621495 -0.064651 -0.266474 1.434146 0.061123 2.411952 -0.000398 50 H 7.466577 23.720785 11.307924 0.086864 1.172509 0.85011562E+01 0.84898496E+02 1.845243 1.708738 -1.183106 2.306554 0.996079 3.688631 10.480891 0.476190 1.287965 -0.706431 -0.028755 0.032090 0.004571 0.043330 -0.009842 -0.007248 0.004694 -0.008153 0.017746 -0.014284 -0.000684 0.014968 1.925507 2.149435 -0.663458 0.165298 2.066722 -0.241616 1.560365 -0.000665 51 H 1.344170 5.739860 3.120613 0.136718 0.960558 0.69534140E+01 0.66006779E+02 1.620711 1.554514 -0.904695 2.465483 0.999176 3.291654 9.104169 0.495100 1.303234 -0.704696 0.015186 -0.010673 -0.030583 0.035775 -0.013095 -0.004948 0.000861 0.001787 0.013973 -0.015835 0.002848 0.012987 1.635898 1.516786 -0.099093 -0.352231 1.325097 0.007379 2.065813 -0.000040 52 H 5.068733 8.200745 6.999675 0.129147 1.009868 0.72186407E+01 0.69119628E+02 1.666030 1.577195 -0.948191 2.435706 0.998899 3.375614 9.355089 0.495010 1.292250 -0.706691 0.021107 0.029872 -0.005668 0.037013 0.008014 -0.011353 -0.000342 -0.003342 -0.034884 -0.018057 0.001755 0.016302 1.698579 1.544490 0.300075 -0.088093 2.208598 -0.042740 1.342648 0.000045 53 H 5.932776 6.143702 5.962747 0.124080 0.992184 0.69247069E+01 0.66533065E+02 1.722617 1.598498 -1.287372 2.270427 0.994918 3.726666 10.823595 0.460698 1.383738 -0.685171 0.028706 0.001872 -0.018087 0.033980 0.005791 -0.011447 0.003337 -0.004044 -0.019700 -0.016473 0.005300 0.011173 1.795086 2.222868 -0.046798 -0.559566 1.457858 0.008147 1.704532 -0.000289 54 H 8.215709 8.311399 10.634658 0.125927 1.037510 0.74912996E+01 0.72559287E+02 1.704423 1.611696 -1.078593 2.371649 0.997416 3.505400 9.841878 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0.83814016E+01 0.84219253E+02 1.910198 1.742628 -1.197102 2.295283 0.993641 3.943935 11.602751 0.448629 1.358702 -0.690322 -0.040215 0.001669 -0.013717 0.042523 -0.004992 0.000403 0.007247 0.032191 -0.007194 -0.018832 0.000757 0.018076 1.998429 2.721643 -0.095984 0.512249 1.555333 -0.118772 1.718312 -0.000170 58 H 2.931208 25.825116 13.789671 0.084220 1.352656 0.96753603E+01 0.97683937E+02 1.900455 1.732396 -0.748902 2.512158 0.999635 3.332727 8.877245 0.521545 1.163211 -0.740362 0.002323 0.010698 0.040443 0.041898 -0.004331 0.000744 0.010425 0.020361 0.032914 -0.020022 0.005403 0.014620 1.949594 1.485812 0.005919 0.067791 1.609286 0.263131 2.753685 -0.000052 59 H 4.729352 25.181049 12.621694 0.121755 1.064283 0.78419314E+01 0.75596233E+02 1.642462 1.579832 -0.844394 2.478618 0.999506 3.220738 8.556947 0.532352 1.193520 -0.731004 0.029096 -0.001636 0.016687 0.033581 -0.004124 0.005748 0.004727 0.021671 0.016254 -0.015891 0.003209 0.012681 1.639179 1.981531 -0.036326 0.231368 1.362199 -0.079143 1.573808 -0.000092 60 H 1.788176 10.013781 6.971827 0.135034 0.912681 0.66504192E+01 0.62456112E+02 1.567511 1.521584 -0.833559 2.499239 0.999573 3.269585 9.006390 0.499581 1.305491 -0.704111 -0.027035 -0.009748 -0.020861 0.035512 0.000628 0.013576 -0.002833 -0.001886 -0.008885 -0.015267 0.002595 0.012671 1.575183 1.702781 0.160274 0.325700 1.488780 0.120505 1.533989 -0.000096 61 H 6.880580 16.175454 9.391326 0.091806 1.079155 0.79966333E+01 0.79246995E+02 1.793419 1.695424 -1.154203 2.326117 0.995436 3.764732 10.923485 0.458511 1.347972 -0.693153 0.020983 -0.026352 0.031919 0.046406 0.000618 0.015663 -0.001596 -0.004754 0.008092 -0.016629 0.001104 0.015525 1.826031 1.624179 -0.199234 0.189944 2.119150 -0.455626 1.734765 -0.000404 62 H 4.352912 16.847896 6.565574 0.085444 1.175583 0.85218670E+01 0.85078041E+02 1.840612 1.704726 -1.151752 2.317661 0.996341 3.689127 10.448864 0.479753 1.278809 -0.708350 -0.029092 -0.012113 -0.030680 0.043981 -0.001345 0.012309 -0.004258 -0.007514 0.019231 -0.014357 -0.000683 0.015039 1.920447 2.143565 0.472960 0.490160 1.890985 0.338806 1.726792 -0.000687 63 H 4.457828 9.290268 9.849999 0.137241 0.958768 0.69379108E+01 0.65826121E+02 1.619170 1.553159 -0.905888 2.465460 0.999158 3.288081 9.093441 0.495110 1.303871 -0.704575 0.014948 -0.021215 0.024323 0.035569 0.002322 0.013793 -0.003713 -0.003339 -0.001376 -0.015775 0.002815 0.012960 1.634292 1.515436 -0.255022 0.261514 1.872126 -0.323823 1.515313 -0.000116 64 H 8.182406 11.419192 5.779278 0.128594 1.010547 0.72247700E+01 0.69200063E+02 1.667666 1.578543 -0.951995 2.433759 0.998801 3.377425 9.364702 0.494429 1.293362 -0.706467 0.020898 -0.019766 -0.023126 0.036909 -0.013948 -0.001331 0.008484 0.010676 0.006649 -0.018068 0.001576 0.016492 1.700345 1.545968 -0.226831 -0.216351 1.597753 0.397159 1.957313 0.000105 65 H 9.046444 11.549707 8.079195 0.124407 0.990479 0.69081353E+01 0.66295070E+02 1.716460 1.593450 -1.270495 2.277365 0.995119 3.715432 10.763849 0.463061 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0.67230148E+02 1.683840 1.631873 -1.388764 2.227635 0.992164 3.854741 11.467872 0.440379 1.437340 -0.674450 -0.007145 -0.022699 0.024663 0.034272 0.002598 -0.000170 -0.012098 0.008576 0.001290 -0.014579 0.003789 0.010790 1.675239 1.549177 0.204467 -0.087636 1.832174 -0.355244 1.644365 -0.000169 69 H 6.871869 15.578676 5.425444 0.074131 1.172739 0.83581883E+01 0.83976805E+02 1.911620 1.743896 -1.214120 2.289270 0.993346 3.943409 11.622716 0.446785 1.364458 -0.689190 -0.039822 -0.012097 0.005026 0.041922 0.003091 0.003972 -0.008852 0.028937 -0.016556 -0.018641 0.000646 0.017995 1.999918 2.723778 0.492142 -0.173137 1.781749 -0.011184 1.494227 -0.000160 70 H -0.182447 17.944987 3.502295 0.084260 1.350025 0.96522846E+01 0.97385527E+02 1.897215 1.729705 -0.744601 2.514154 0.999653 3.330750 8.866835 0.522272 1.162372 -0.740551 0.002299 0.029870 -0.029591 0.042108 0.002689 0.003459 -0.016679 0.009283 -0.000089 -0.019918 0.005334 0.014584 1.946181 1.483668 0.055631 -0.038960 2.235486 -0.625346 2.119390 -0.000065 71 H 1.615692 17.255522 4.644063 0.122075 1.060964 0.78116455E+01 0.75230276E+02 1.638975 1.576736 -0.839236 2.481481 0.999554 3.216166 8.540160 0.532904 1.193457 -0.731025 0.029175 0.015218 -0.007032 0.033649 0.007034 0.000626 -0.010554 0.011455 -0.014422 -0.015847 0.003122 0.012725 1.635670 1.976523 0.217496 -0.083838 1.586230 -0.051824 1.344257 -0.000046 72 H 4.901849 10.488557 4.223066 0.133632 0.914395 0.66611853E+01 0.62549252E+02 1.566001 1.520026 -0.826858 2.501206 0.999607 3.268347 8.986783 0.501480 1.300714 -0.705131 -0.027242 -0.013597 0.019063 0.035923 0.011284 -0.007549 0.003688 -0.000376 -0.004250 -0.015254 0.002632 0.012622 1.573707 1.701348 0.201809 -0.301501 1.416855 -0.079954 1.602919 -0.000009 73 H 3.766908 18.960737 14.058323 0.091950 1.076931 0.79763096E+01 0.78982438E+02 1.789870 1.692468 -1.143731 2.330704 0.995528 3.758624 10.895602 0.459311 1.346698 -0.693430 0.020899 0.040838 0.007222 0.046440 0.013247 -0.008342 -0.000184 -0.007573 0.000449 -0.016562 0.000951 0.015611 1.822268 1.621411 0.262994 0.077192 2.219953 0.392597 1.625441 0.000348 74 H 10.580228 16.177344 14.888848 0.086569 1.177543 0.85443194E+01 0.85436273E+02 1.850137 1.712704 -1.182631 2.305715 0.996153 3.696423 10.509040 0.475798 1.287415 -0.706518 -0.028295 -0.020015 0.025594 0.043084 0.011363 -0.004981 -0.000388 -0.015737 -0.005711 -0.014339 -0.000863 0.015202 1.930948 2.156001 0.189533 -0.660472 1.481029 -0.099032 2.155814 0.000619 75 H 7.571512 13.342883 3.410560 0.136332 0.961064 0.69534273E+01 0.65957474E+02 1.615693 1.550093 -0.892943 2.469334 0.999300 3.288645 9.070203 0.498303 1.295829 -0.706230 0.015221 0.032259 0.006148 0.036196 0.010891 -0.008875 0.002947 -0.004809 -0.005787 -0.015858 0.002828 0.013030 1.630671 1.512203 0.352557 0.089744 1.880351 0.315310 1.499460 0.000037 76 C 0.368664 8.720919 2.219649 0.167567 36.109123 0.39939923E+03 0.92502751E+04 9.781244 6.852151 -0.095543 1.975342 0.999692 27.042461 78.748046 0.599903 0.440837 -1.042637 -0.006718 0.037659 -0.046665 0.060341 0.013578 0.015464 -0.014612 0.003395 0.000214 -0.029136 0.012776 0.016360 11.971340 12.244979 5.355513 -0.687472 12.796764 -4.934769 10.872277 0.017704 77 C 7.774509 19.236901 13.530849 -0.214007 33.971328 0.47492772E+03 0.11438860E+05 9.039102 7.225110 0.136265 1.991284 0.999829 31.233337 91.505076 0.616962 0.412186 -1.064699 -0.012044 -0.010337 0.008012 0.017779 -0.006275 0.022220 -0.002972 0.029343 0.017871 -0.019185 -0.012940 0.032126 9.979256 10.116058 2.423152 1.904235 9.127493 -3.209392 10.694218 0.008338 78 C 7.297182 18.175750 14.222134 -0.208891 36.049211 0.49359983E+03 0.12028134E+05 9.528043 7.439212 0.063410 1.970294 0.999615 31.528500 93.528158 0.597823 0.420446 -1.057283 0.001624 0.011955 -0.006879 0.013888 0.001454 0.015652 -0.001603 0.019137 -0.003558 -0.013242 -0.007897 0.021139 10.788377 12.691300 3.964572 2.449627 9.696658 -1.960432 9.977173 0.017328 79 C 8.222873 17.943091 15.283634 0.174792 34.637975 0.38755132E+03 0.89147703E+04 9.498395 6.744737 -0.067700 1.983933 0.999758 26.895135 78.230094 0.604913 0.440182 -1.042297 0.041137 0.043230 -0.009718 0.060461 0.012052 0.011191 -0.016015 0.019524 -0.003405 -0.028587 0.011080 0.017507 11.395705 9.856710 2.363870 1.294853 11.584574 -5.665312 12.745831 0.010727 80 C 8.116382 16.901801 16.192790 -0.115922 49.780182 0.50766878E+03 0.12351722E+05 11.638007 7.515330 0.048017 2.001511 0.999379 29.131125 83.961895 0.603410 0.417202 -1.068463 -0.033597 -0.018940 0.000683 0.038574 0.023799 -0.011893 0.024873 0.018154 -0.103826 -0.051799 0.008729 0.043070 14.991501 17.533652 3.522030 5.334062 11.943446 -4.319815 15.497407 0.022956 81 C 5.949912 7.168915 0.789573 0.164716 38.980837 0.39403316E+03 0.90749060E+04 10.212085 6.748060 -0.040824 1.991135 0.999753 26.839366 77.371342 0.613678 0.433368 -1.049441 0.052566 0.024717 0.017517 0.060671 0.012216 0.009330 -0.016977 -0.008724 -0.029017 -0.027184 0.005881 0.021302 13.455576 15.614119 0.498057 7.815869 8.250045 -3.501194 16.502563 0.010933 82 C 3.524356 22.235929 14.584158 -0.203433 36.382331 0.47944363E+03 0.11588860E+05 9.530944 7.299769 0.022869 1.955076 0.999678 31.366348 92.419725 0.607982 0.416785 -1.060478 -0.009317 0.000352 -0.000117 0.009324 0.008901 -0.015976 -0.008322 0.000456 -0.039177 -0.022298 -0.001452 0.023750 10.842572 11.835196 2.182094 3.056776 8.794157 -3.599767 11.898363 0.012501 83 C 2.444538 22.196207 13.791310 -0.195749 37.897739 0.49478533E+03 0.12078073E+05 9.924090 7.490097 -0.016865 1.948112 0.999411 31.482874 93.824467 0.590114 0.425196 -1.053111 -0.002241 0.009565 0.012832 0.016161 -0.005870 -0.013827 -0.003480 -0.009220 0.011140 -0.018310 0.004925 0.013385 11.605130 11.119755 1.487591 2.995852 9.885953 -5.252177 13.809682 0.007480 84 C 1.635605 21.101008 14.292573 0.160707 37.970768 0.40280618E+03 0.93311839E+04 10.040166 6.836052 -0.004177 2.001655 0.999764 26.981747 78.091224 0.607743 0.435057 -1.048082 0.033499 -0.012440 0.057961 0.068091 0.014842 0.011443 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-0.468786 1.851475 0.997332 30.740268 89.592862 0.578930 0.415990 -1.072854 0.053242 -0.047899 -0.016070 0.073398 -0.012288 0.027277 0.011178 0.027727 0.179392 -0.052437 -0.016580 0.069017 12.994105 13.815014 -3.445818 0.955221 9.711627 2.840543 15.455676 -0.002763 205 N 4.003868 14.150567 6.325426 -0.314368 46.936331 0.61577264E+03 0.15677871E+05 11.242280 8.303747 -0.570884 1.822035 0.996820 30.727757 89.756124 0.572902 0.419913 -1.069786 -0.025917 -0.006832 -0.067510 0.072636 -0.044458 -0.023200 0.012158 0.047885 -0.022871 -0.046749 -0.017126 0.063875 13.964293 15.555491 -4.923039 -0.634875 11.659390 4.170377 14.677998 -0.003996 206 N 1.507004 11.551597 12.023781 -0.283806 31.779137 0.49418631E+03 0.11809519E+05 8.281030 7.173862 0.284379 2.076999 0.999777 29.117030 80.171258 0.656324 0.390523 -1.098545 -0.228862 0.089166 -0.149047 0.287304 0.131174 -0.181990 0.039305 -0.188941 0.015553 -0.279896 0.094555 0.185341 8.324699 9.307058 2.070140 -0.672267 8.657861 -2.260125 7.009176 -0.000548 207 N 6.897715 10.723109 1.697090 -0.159406 31.847332 0.49971638E+03 0.11976098E+05 8.466725 7.320438 -0.077068 2.009843 0.999059 27.184550 74.981863 0.635525 0.402144 -1.090415 -0.027391 0.049907 0.108923 0.122903 0.024050 0.006188 -0.039722 0.013998 -0.139972 -0.068551 0.015520 0.053032 9.459241 8.714236 0.940264 -2.996402 8.689009 2.596488 10.974477 0.017226 208 N 9.237618 18.858499 15.265124 -0.318359 44.864105 0.61435356E+03 0.15625503E+05 10.872760 8.257199 -0.462598 1.853130 0.997500 30.743388 89.619876 0.578645 0.416177 -1.072674 -0.052668 -0.008894 -0.049701 0.072960 0.029201 -0.002605 -0.050814 -0.039624 -0.023505 -0.052672 -0.016084 0.068755 12.998487 13.820576 2.550579 2.508370 11.563002 -3.908864 13.611882 0.000875 209 N 2.223462 20.512646 15.417469 -0.315560 47.022372 0.61717596E+03 0.15719010E+05 11.242750 8.303760 -0.575435 1.819947 0.996753 30.758767 89.796188 0.574008 0.418959 -1.070635 0.025591 0.054915 -0.039684 0.072425 0.001508 0.049555 -0.011439 0.048580 -0.018041 -0.045887 -0.017389 0.063276 13.965585 15.556975 1.911794 4.582363 10.311856 -3.392130 16.027923 0.001959 210 N 4.720303 14.278243 16.015873 -0.284358 31.793785 0.49445811E+03 0.11817598E+05 8.284014 7.176182 0.285800 2.077361 0.999788 29.121044 80.186794 0.656172 0.390561 -1.098522 0.228092 0.173746 0.003340 0.286749 -0.223502 -0.022370 0.018185 -0.090704 0.312343 -0.280202 0.094430 0.185772 8.327992 9.309461 -1.618610 -1.457204 9.384161 1.845755 6.290355 0.000443 211 N -0.670366 22.807174 10.135032 -0.158431 31.835039 0.49946908E+03 0.11969445E+05 8.467057 7.320315 -0.077769 2.009726 0.999083 27.179449 74.980959 0.635270 0.402330 -1.090221 0.027585 -0.068643 0.098438 0.123137 -0.006962 -0.023182 0.047110 0.026379 -0.100203 -0.067995 0.015333 0.052663 9.460425 8.713586 -3.065280 0.685744 8.155588 -2.290365 11.512103 -0.018578 212 N 6.123968 22.706072 8.797837 -0.316160 44.782501 0.61303794E+03 0.15583055E+05 10.858933 8.247832 -0.472124 1.850898 0.997350 30.704962 89.470193 0.579052 0.416125 -1.072751 -0.053353 -0.039529 0.033240 0.074256 -0.015741 -0.023929 0.039334 -0.060792 -0.084920 -0.053147 -0.015544 0.068692 12.980677 13.799233 0.891995 -3.457410 16.463101 1.067637 8.679698 -0.002730 213 N -0.890187 22.010933 7.289131 -0.316048 47.030031 0.61718780E+03 0.15721629E+05 11.251293 8.309290 -0.577995 1.819306 0.996759 30.765708 89.864922 0.573171 0.419509 -1.070131 0.026175 -0.060868 -0.027020 0.071555 0.041835 -0.026145 -0.000898 0.027676 -0.081818 -0.045731 -0.017327 0.063058 13.976868 15.569922 3.014826 -3.950637 17.550625 -0.779997 8.810055 -0.004021 214 N 1.606657 25.646366 12.389081 -0.284510 31.806556 0.49471799E+03 0.11825589E+05 8.286071 7.178112 0.288054 2.077923 0.999783 29.129583 80.221366 0.656065 0.390566 -1.098498 0.228481 -0.084696 -0.151786 0.287082 0.092117 0.204641 -0.056657 -0.158338 0.109797 -0.279913 0.094323 0.185590 8.329858 9.312342 -0.453152 2.129714 5.466945 0.416589 10.210285 -0.000598 215 N 5.556964 16.288947 7.943231 -0.159899 31.873588 0.50026068E+03 0.11992902E+05 8.473066 7.325602 -0.079763 2.008762 0.999051 27.198388 75.041923 0.635121 0.402274 -1.090283 0.027329 0.119485 0.010446 0.123015 -0.016934 0.017914 -0.007594 0.095315 0.103818 -0.068078 0.015099 0.052980 9.467658 8.718830 2.129888 2.312275 12.669172 -0.307808 7.014972 -0.018645 216 N 3.010293 15.181453 8.699386 -0.318174 44.862485 0.61438728E+03 0.15625717E+05 10.869835 8.255563 -0.468786 1.851475 0.997332 30.740265 89.592845 0.578930 0.415990 -1.072854 -0.053242 0.047898 0.016070 0.073398 -0.012288 0.027277 0.011178 0.027726 0.179392 -0.052437 -0.016580 0.069017 12.994101 13.815013 -3.445818 0.955221 9.711625 2.840540 15.455666 -0.002763 217 N 5.337132 14.222445 10.055747 -0.314368 46.936307 0.61577227E+03 0.15677859E+05 11.242275 8.303744 -0.570884 1.822035 0.996820 30.727754 89.756113 0.572902 0.419913 -1.069786 0.025917 0.006832 0.067510 0.072636 -0.044458 -0.023200 0.012158 0.047885 -0.022871 -0.046749 -0.017126 0.063875 13.964287 15.555481 -4.923032 -0.634871 11.659383 4.170375 14.677997 -0.003995 218 N -1.507004 16.821415 4.357392 -0.283806 31.779140 0.49418641E+03 0.11809522E+05 8.281030 7.173863 0.284378 2.076998 0.999777 29.117035 80.171275 0.656324 0.390523 -1.098545 0.228862 -0.089166 0.149047 0.287304 0.131174 -0.181990 0.039305 -0.188941 0.015554 -0.279896 0.094555 0.185341 8.324698 9.307059 2.070139 -0.672265 8.657860 -2.260124 7.009176 -0.000549 219 N 2.443285 17.649903 14.684083 -0.159406 31.847306 0.49971585E+03 0.11976082E+05 8.466718 7.320432 -0.077065 2.009845 0.999059 27.184535 74.981795 0.635525 0.402144 -1.090416 0.027391 -0.049907 -0.108923 0.122903 0.024050 0.006188 -0.039722 0.013998 -0.139972 -0.068551 0.015520 0.053032 9.459232 8.714230 0.940265 -2.996399 8.689002 2.596484 10.974465 0.017226 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.000004 The total net atomic charge of the unit cell is 0.000008 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= 64640 The rms potential error without charges in kcal/mol is= 8.02168 The rms potential error with partial charges in kcal/mol is= 3.36277 The RRMSE value at monopole order= 0.41921 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.37152 The RRMSE value at monopole order with cloud penetration is= 0.42030 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.93803 The RRMSE value at dipole order= 0.11694 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.94548 The RRMSE value at dipole order with cloud penetration= 0.11787 ****************************************************** 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.