344 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.479000 0.000000 0.000000 }, { 0.000000 24.451000 0.000000 }, { 0.000000 0.000000 16.299000 }] Fe 7.398904 11.107600 5.646789 0.879216 Fe 7.398904 13.343400 2.502711 0.879222 Fe 7.398904 23.333100 10.652211 0.879209 Fe 7.398904 1.117900 13.796289 0.879208 Fe 4.080096 1.117900 5.646789 0.879214 Fe 4.080096 23.333100 2.502711 0.879200 Fe 4.080096 13.343400 10.652211 0.879204 Fe 4.080096 11.107600 13.796289 0.879223 H 5.019767 12.558034 7.021609 0.108801 H 2.697565 12.570259 7.036278 0.131285 H 2.682642 9.765729 4.152985 0.126763 H 4.992217 9.760839 4.138316 0.105700 H 0.656599 12.809879 6.700519 0.130075 H 9.823728 12.814769 6.676070 0.103494 H 9.819137 9.440531 4.500154 0.108439 H 0.656599 9.413635 4.549051 0.127287 H 7.431505 15.008024 8.237515 0.118351 H 7.333933 16.017850 4.377911 0.115039 H 7.394772 18.264897 4.915778 0.118182 H 7.524484 16.739155 9.927721 0.108020 H 7.553182 18.971531 10.506335 0.115054 H 7.492343 19.993583 6.632063 0.118579 H 5.019767 11.892966 1.127891 0.108803 H 2.697565 11.880741 1.113222 0.131286 H 2.682642 14.685271 3.996515 0.126763 H 4.992217 14.690161 4.011184 0.105700 H 0.656599 11.641121 1.448981 0.130077 H 9.823728 11.636231 1.473430 0.103497 H 9.819137 15.010469 3.649346 0.108438 H 0.656599 15.037365 3.600449 0.127285 H 7.431505 9.442976 16.210985 0.118349 H 7.333933 8.433150 3.771589 0.115038 H 7.394772 6.186103 3.233722 0.118183 H 7.524484 7.711845 14.520779 0.108019 H 7.553182 5.479469 13.942165 0.115054 H 7.492343 4.457417 1.517437 0.118578 H 5.019767 0.332534 9.277391 0.108810 H 2.697565 0.344759 9.262722 0.131294 H 2.682642 21.991229 12.146015 0.126769 H 4.992217 21.986339 12.160684 0.105704 H 0.656599 0.584379 9.598481 0.130079 H 9.823728 0.589269 9.622930 0.103502 H 9.819137 21.666031 11.798846 0.108440 H 0.656599 21.639135 11.749949 0.127285 H 7.431505 2.782524 8.061485 0.118355 H 7.333933 3.792350 11.921089 0.115036 H 7.394772 6.039397 11.383222 0.118177 H 7.524484 4.513655 6.371279 0.108025 H 7.553182 6.746031 5.792665 0.115057 H 7.492343 7.768083 9.666937 0.118571 H 5.019767 24.118466 15.171109 0.108809 H 2.697565 24.106241 15.185778 0.131294 H 2.682642 2.459771 12.302485 0.126769 H 4.992217 2.464661 12.287816 0.105706 H 0.656599 23.866621 14.850019 0.130076 H 9.823728 23.861731 14.825570 0.103499 H 9.819137 2.784969 12.649654 0.108439 H 0.656599 2.811865 12.698551 0.127280 H 7.431505 21.668476 0.088015 0.118358 H 7.333933 20.658650 12.527411 0.115037 H 7.394772 18.411603 13.065278 0.118178 H 7.524484 19.937345 1.778221 0.108027 H 7.553182 17.704969 2.356835 0.115058 H 7.492343 16.682917 14.781563 0.118573 H 6.459233 24.118466 7.021609 0.108789 H 8.781435 24.106241 7.036278 0.131273 H 8.796358 2.459771 4.152985 0.126748 H 6.486783 2.464661 4.138316 0.105688 H 10.822401 23.866621 6.700519 0.130051 H 1.655272 23.861731 6.676070 0.103476 H 1.659863 2.784969 4.500154 0.108414 H 10.822401 2.811865 4.549051 0.127249 H 4.047495 21.668476 8.237515 0.118345 H 4.145067 20.658650 4.377911 0.115039 H 4.084228 18.411603 4.915778 0.118173 H 3.954515 19.937345 9.927721 0.108014 H 3.925818 17.704969 10.506335 0.115048 H 3.986657 16.682917 6.632063 0.118566 H 6.459233 0.332534 1.127891 0.108791 H 8.781435 0.344759 1.113222 0.131275 H 8.796358 21.991229 3.996515 0.126749 H 6.486783 21.986339 4.011184 0.105688 H 10.822401 0.584379 1.448981 0.130054 H 1.655272 0.589269 1.473430 0.103479 H 1.659863 21.666031 3.649346 0.108414 H 10.822401 21.639135 3.600449 0.127246 H 4.047495 2.782524 16.210985 0.118343 H 4.145067 3.792350 3.771589 0.115039 H 4.084228 6.039397 3.233722 0.118173 H 3.954515 4.513655 14.520779 0.108012 H 3.925818 6.746031 13.942165 0.115047 H 3.986657 7.768083 1.517437 0.118564 H 6.459233 11.892966 9.277391 0.108800 H 8.781435 11.880741 9.262722 0.131282 H 8.796358 14.685271 12.146015 0.126757 H 6.486783 14.690161 12.160684 0.105696 H 10.822401 11.641121 9.598481 0.130073 H 1.655272 11.636231 9.622930 0.103493 H 1.659863 15.010469 11.798846 0.108431 H 10.822401 15.037365 11.749949 0.127277 H 4.047495 9.442976 8.061485 0.118343 H 4.145067 8.433150 11.921089 0.115035 H 4.084228 6.186103 11.383222 0.118170 H 3.954515 7.711845 6.371279 0.108015 H 3.925818 5.479469 5.792665 0.115054 H 3.986657 4.457417 9.666937 0.118563 H 6.459233 12.558034 15.171109 0.108798 H 8.781435 12.570259 15.185778 0.131281 H 8.796358 9.765729 12.302485 0.126757 H 6.486783 9.760839 12.287816 0.105696 H 10.822401 12.809879 14.850019 0.130069 H 1.655272 12.814769 14.825570 0.103490 H 1.659863 9.440531 12.649654 0.108428 H 10.822401 9.413635 12.698551 0.127269 H 4.047495 15.008024 0.088015 0.118347 H 4.145067 16.017850 12.527411 0.115036 H 4.084228 18.264897 13.065278 0.118171 H 3.954515 16.739155 1.778221 0.108018 H 3.925818 18.971531 2.356835 0.115055 H 3.986657 19.993583 14.781563 0.118564 C 4.547980 12.000551 6.444625 0.097259 C 3.155577 12.010331 6.452774 -0.174473 C 2.450766 11.176552 5.587297 0.081820 C 3.149838 10.328102 4.725080 -0.191588 C 4.533057 10.323212 4.716931 0.088898 C 0.897658 11.110534 5.616635 0.091445 C 0.195143 12.132586 6.262076 -0.189770 C 10.288628 12.132586 6.249037 0.078131 C 10.282888 10.110488 4.951636 0.090813 C 0.193995 10.100708 4.971195 -0.187561 C 7.390180 13.893058 5.745397 0.595368 C 7.425765 15.660865 7.575775 -0.157121 C 7.379849 15.296546 6.239257 -0.042605 C 7.367222 16.272140 5.271097 -0.131178 C 7.403955 17.619391 5.584037 -0.151309 C 7.453315 17.976375 6.918925 0.097100 C 7.463646 17.003225 7.924574 0.091627 C 7.509562 17.389551 9.262722 -0.147126 C 7.533668 18.724576 9.608260 -0.114384 C 7.529076 19.707506 8.620541 -0.014763 C 7.492343 19.338296 7.290543 -0.190251 C 7.494639 21.223468 9.000308 0.577411 C 4.547980 12.450449 1.704875 0.097258 C 3.155577 12.440669 1.696726 -0.174474 C 2.450766 13.274448 2.562203 0.081819 C 3.149838 14.122898 3.424420 -0.191590 C 4.533057 14.127788 3.432569 0.088895 C 0.897658 13.340466 2.532865 0.091445 C 0.195143 12.318414 1.887424 -0.189771 C 10.288628 12.318414 1.900463 0.078131 C 10.282888 14.340512 3.197864 0.090812 C 0.193995 14.350292 3.178305 -0.187561 C 7.390180 10.557942 2.404102 0.595368 C 7.425765 8.790135 0.573725 -0.157123 C 7.379849 9.154454 1.910243 -0.042607 C 7.367222 8.178859 2.878403 -0.131179 C 7.403955 6.831609 2.565463 -0.151309 C 7.453315 6.474625 1.230574 0.097101 C 7.463646 7.447775 0.224926 0.091628 C 7.509562 7.061449 15.185778 -0.147127 C 7.533668 5.726424 14.840239 -0.114384 C 7.529076 4.743494 15.827959 -0.014766 C 7.492343 5.112704 0.858957 -0.190250 C 7.494639 3.227532 15.448192 0.577412 C 4.547980 24.226051 9.854375 0.097262 C 3.155577 24.235831 9.846226 -0.174469 C 2.450766 23.402052 10.711703 0.081821 C 3.149838 22.553602 11.573920 -0.191591 C 4.533057 22.548712 11.582069 0.088896 C 0.897658 23.336034 10.682365 0.091444 C 0.195143 24.358086 10.036924 -0.189763 C 10.288628 24.358086 10.049963 0.078138 C 10.282888 22.335988 11.347364 0.090813 C 0.193995 22.326208 11.327805 -0.187564 C 7.390180 1.667558 10.553602 0.595368 C 7.425765 3.435366 8.723225 -0.157119 C 7.379849 3.071046 10.059743 -0.042605 C 7.367222 4.046640 11.027903 -0.131179 C 7.403955 5.393891 10.714963 -0.151316 C 7.453315 5.750875 9.380074 0.097097 C 7.463646 4.777725 8.374426 0.091627 C 7.509562 5.164051 7.036278 -0.147121 C 7.533668 6.499076 6.690739 -0.114387 C 7.529076 7.482006 7.678459 -0.014769 C 7.492343 7.112796 9.008457 -0.190252 C 7.494639 8.997968 7.298692 0.577414 C 4.547980 0.224949 14.594125 0.097262 C 3.155577 0.215169 14.602274 -0.174468 C 2.450766 1.048948 13.736797 0.081822 C 3.149838 1.897398 12.874580 -0.191588 C 4.533057 1.902288 12.866431 0.088897 C 0.897658 1.114966 13.766135 0.091444 C 0.195143 0.092914 14.411576 -0.189762 C 10.288628 0.092914 14.398537 0.078138 C 10.282888 2.115011 13.101136 0.090814 C 0.193995 2.124792 13.120695 -0.187562 C 7.390180 22.783442 13.894898 0.595366 C 7.425765 21.015635 15.725275 -0.157118 C 7.379849 21.379954 14.388757 -0.042602 C 7.367222 20.404360 13.420597 -0.131178 C 7.403955 19.057109 13.733537 -0.151315 C 7.453315 18.700125 15.068425 0.097097 C 7.463646 19.673275 16.074074 0.091627 C 7.509562 19.286949 1.113222 -0.147120 C 7.533668 17.951924 1.458760 -0.114387 C 7.529076 16.968994 0.471041 -0.014766 C 7.492343 17.338204 15.440043 -0.190253 C 7.494639 15.453032 0.850808 0.577413 C 6.931020 0.224949 6.444625 0.097244 C 8.323423 0.215169 6.452774 -0.174487 C 9.028233 1.048948 5.587297 0.081820 C 8.329162 1.897398 4.725080 -0.191593 C 6.945943 1.902288 4.716931 0.088887 C 10.581342 1.114966 5.616635 0.091430 C 11.283857 0.092914 6.262076 -0.189778 C 1.190372 0.092914 6.249037 0.078120 C 1.196112 2.115011 4.951636 0.090803 C 11.285005 2.124792 4.971195 -0.187573 C 4.088820 22.783442 5.745397 0.595369 C 4.053235 21.015635 7.575775 -0.157135 C 4.099151 21.379954 6.239257 -0.042600 C 4.111778 20.404360 5.271097 -0.131173 C 4.075045 19.057109 5.584037 -0.151327 C 4.025685 18.700125 6.918925 0.097092 C 4.015354 19.673275 7.924574 0.091622 C 3.969438 19.286949 9.262722 -0.147139 C 3.945332 17.951924 9.608260 -0.114396 C 3.949924 16.968994 8.620541 -0.014775 C 3.986657 17.338204 7.290543 -0.190262 C 3.984361 15.453032 9.000308 0.577409 C 6.931020 24.226051 1.704875 0.097242 C 8.323423 24.235831 1.696726 -0.174486 C 9.028233 23.402052 2.562203 0.081820 C 8.329162 22.553602 3.424420 -0.191592 C 6.945943 22.548712 3.432569 0.088884 C 10.581342 23.336034 2.532865 0.091430 C 11.283857 24.358086 1.887424 -0.189778 C 1.190372 24.358086 1.900463 0.078119 C 1.196112 22.335988 3.197864 0.090801 C 11.285005 22.326208 3.178305 -0.187571 C 4.088820 1.667558 2.404102 0.595367 C 4.053235 3.435366 0.573725 -0.157140 C 4.099151 3.071046 1.910243 -0.042601 C 4.111778 4.046640 2.878403 -0.131174 C 4.075045 5.393891 2.565463 -0.151326 C 4.025685 5.750875 1.230574 0.097092 C 4.015354 4.777725 0.224926 0.091623 C 3.969438 5.164051 15.185778 -0.147141 C 3.945332 6.499076 14.840239 -0.114397 C 3.949924 7.482006 15.827959 -0.014778 C 3.986657 7.112796 0.858957 -0.190262 C 3.984361 8.997968 15.448192 0.577409 C 6.931020 12.450449 9.854375 0.097253 C 8.323423 12.440669 9.846226 -0.174481 C 9.028233 13.274448 10.711703 0.081819 C 8.329162 14.122898 11.573920 -0.191594 C 6.945943 14.127788 11.582069 0.088894 C 10.581342 13.340466 10.682365 0.091442 C 11.283857 12.318414 10.036924 -0.189776 C 1.190372 12.318414 10.049963 0.078127 C 1.196112 14.340512 11.347364 0.090812 C 11.285005 14.350292 11.327805 -0.187567 C 4.088820 10.557942 10.553602 0.595368 C 4.053235 8.790135 8.723225 -0.157134 C 4.099151 9.154454 10.059743 -0.042611 C 4.111778 8.178859 11.027903 -0.131181 C 4.075045 6.831609 10.714963 -0.151321 C 4.025685 6.474625 9.380074 0.097093 C 4.015354 7.447775 8.374426 0.091625 C 3.969438 7.061449 7.036278 -0.147139 C 3.945332 5.726424 6.690739 -0.114389 C 3.949924 4.743494 7.678459 -0.014771 C 3.986657 5.112704 9.008457 -0.190263 C 3.984361 3.227532 7.298692 0.577409 C 6.931020 12.000551 14.594125 0.097253 C 8.323423 12.010331 14.602274 -0.174480 C 9.028233 11.176552 13.736797 0.081820 C 8.329162 10.328102 12.874580 -0.191591 C 6.945943 10.323212 12.866431 0.088896 C 10.581342 11.110534 13.766135 0.091439 C 11.283857 12.132586 14.411576 -0.189775 C 1.190372 12.132586 14.398537 0.078127 C 1.196112 10.110488 13.101136 0.090812 C 11.285005 10.100708 13.120695 -0.187566 C 4.088820 13.893058 13.894898 0.595367 C 4.053235 15.660865 15.725275 -0.157133 C 4.099151 15.296546 14.388757 -0.042609 C 4.111778 16.272140 13.420597 -0.131181 C 4.075045 17.619391 13.733537 -0.151320 C 4.025685 17.976375 15.068425 0.097093 C 4.015354 17.003225 16.074074 0.091625 C 3.969438 17.389551 1.113222 -0.147138 C 3.945332 18.724576 1.458760 -0.114389 C 3.949924 19.707506 0.471041 -0.014769 C 3.986657 19.338296 15.440043 -0.190264 C 3.984361 21.223468 0.850808 0.577407 N 5.235572 11.163349 5.575888 -0.258781 N 9.587261 11.121537 5.605226 -0.249829 N 5.235572 13.287651 2.573612 -0.258787 N 9.587261 13.329463 2.544274 -0.249834 N 5.235572 23.388849 10.723112 -0.258786 N 9.587261 23.347037 10.693774 -0.249834 N 5.235572 1.062151 13.725388 -0.258783 N 9.587261 1.103963 13.754726 -0.249832 N 6.243428 1.062151 5.575888 -0.258793 N 1.891739 1.103963 5.605226 -0.249842 N 6.243428 23.388849 2.573612 -0.258785 N 1.891739 23.347037 2.544274 -0.249835 N 6.243428 13.287651 10.723112 -0.258782 N 1.891739 13.329463 10.693774 -0.249829 N 6.243428 11.163349 13.725388 -0.258782 N 1.891739 11.121537 13.754726 -0.249830 O 7.393624 12.946804 6.547308 -0.528292 O 7.394772 13.692071 4.498361 -0.574985 O 7.701261 22.122287 8.278262 -0.528904 O 7.369518 21.301711 10.268370 -0.571067 O 7.393624 11.504195 1.602192 -0.528296 O 7.394772 10.758929 3.651139 -0.574985 O 7.701261 2.328713 16.170238 -0.528904 O 7.369518 3.149289 14.180130 -0.571061 O 7.393624 0.721304 9.751692 -0.528287 O 7.394772 1.466571 11.800639 -0.574984 O 7.701261 9.896787 8.020738 -0.528921 O 7.369518 9.076211 6.030630 -0.571060 O 7.393624 23.729695 14.696808 -0.528285 O 7.394772 22.984429 12.647861 -0.574982 O 7.701261 14.554213 0.128762 -0.528922 O 7.369518 15.374789 2.118870 -0.571064 O 4.085376 23.729695 6.547308 -0.528306 O 4.084228 22.984429 4.498361 -0.574976 O 3.777739 14.554213 8.278262 -0.528934 O 4.109482 15.374789 10.268370 -0.571060 O 4.085376 0.721304 1.602192 -0.528305 O 4.084228 1.466571 3.651139 -0.574978 O 3.777739 9.896787 16.170238 -0.528938 O 4.109482 9.076211 14.180130 -0.571062 O 4.085376 11.504195 9.751692 -0.528300 O 4.084228 10.758929 11.800639 -0.574984 O 3.777739 2.328713 8.020738 -0.528941 O 4.109482 3.149289 6.030630 -0.571061 O 4.085376 12.946804 14.696808 -0.528300 O 4.084228 13.692071 12.647861 -0.574982 O 3.777739 22.122287 0.128762 -0.528941 O 4.109482 21.301711 2.118870 -0.571063 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 7.398904 11.107600 5.646789 0.879216 114.269823 0.23241610E+04 0.78724270E+05 20.239915 16.556403 0.434631 1.916404 0.999263 55.117564 159.482045 0.408852 0.442280 -1.106364 0.000766 0.004247 -0.016038 0.016609 -0.001501 0.004009 0.095585 -0.407189 0.290395 -0.252057 0.026113 0.225945 24.760404 29.029564 0.135212 -0.276942 24.775449 -3.808249 20.476200 3.974357 2 Fe 7.398904 13.343400 2.502711 0.879222 114.270327 0.23241718E+04 0.78724655E+05 20.239887 16.556373 0.434637 1.916407 0.999263 55.117635 159.481766 0.408856 0.442276 -1.106368 0.000767 -0.004247 0.016041 0.016611 0.001503 -0.004010 0.095585 -0.407224 0.290360 -0.252069 0.026113 0.225956 24.760378 29.029547 -0.135213 0.276941 24.775431 -3.808243 20.476157 3.974421 3 Fe 7.398904 23.333100 10.652211 0.879209 114.269789 0.23241572E+04 0.78724155E+05 20.239957 16.556423 0.434622 1.916401 0.999263 55.117682 159.482692 0.408851 0.442282 -1.106362 0.000767 0.004246 0.016040 0.016610 -0.001499 -0.004010 -0.095586 -0.407197 0.290378 -0.252059 0.026110 0.225949 24.760479 29.029736 0.135204 0.276948 24.775517 3.808249 20.476185 3.974275 4 Fe 7.398904 1.117900 13.796289 0.879208 114.270331 0.23241726E+04 0.78724768E+05 20.239972 16.556442 0.434632 1.916403 0.999263 55.117820 159.482940 0.408852 0.442280 -1.106364 0.000767 -0.004246 -0.016038 0.016608 0.001501 0.004010 -0.095592 -0.407197 0.290404 -0.252063 0.026109 0.225955 24.760485 29.029724 -0.135206 -0.276949 24.775523 3.808239 20.476208 3.974280 5 Fe 4.080096 1.117900 5.646789 0.879214 114.268810 0.23241374E+04 0.78723315E+05 20.239860 16.556368 0.434602 1.916398 0.999263 55.117189 159.481068 0.408851 0.442282 -1.106362 -0.000770 -0.004248 -0.016040 0.016611 -0.001502 -0.004012 -0.095565 -0.407211 0.290323 -0.252057 0.026125 0.225932 24.760341 29.029573 0.135191 0.276943 24.775343 3.808246 20.476108 3.974409 6 Fe 4.080096 23.333100 2.502711 0.879200 114.268900 0.23241398E+04 0.78723464E+05 20.239917 16.556412 0.434588 1.916392 0.999263 55.117391 159.482051 0.408849 0.442284 -1.106360 -0.000769 0.004246 0.016036 0.016607 0.001503 0.004011 -0.095596 -0.407184 0.290424 -0.252060 0.026105 0.225955 24.760415 29.029635 -0.135186 -0.276946 24.775440 3.808269 20.476171 3.974274 7 Fe 4.080096 13.343400 10.652211 0.879204 114.270134 0.23241675E+04 0.78724549E+05 20.239950 16.556423 0.434618 1.916400 0.999263 55.117754 159.482682 0.408852 0.442280 -1.106364 -0.000768 -0.004248 0.016041 0.016611 -0.001502 0.004011 0.095577 -0.407212 0.290352 -0.252062 0.026118 0.225944 24.760468 29.029654 0.135205 -0.276940 24.775526 -3.808272 20.476225 3.974360 8 Fe 4.080096 11.107600 13.796289 0.879223 114.269624 0.23241556E+04 0.78724021E+05 20.239873 16.556370 0.434629 1.916405 0.999263 55.117381 159.481289 0.408854 0.442279 -1.106365 -0.000768 0.004247 -0.016038 0.016609 0.001501 -0.004009 0.095586 -0.407183 0.290394 -0.252055 0.026110 0.225945 24.760360 29.029490 -0.135198 0.276943 24.775431 -3.808248 20.476158 3.974380 9 H 5.019767 12.558034 7.021609 0.108801 0.966945 0.67640893E+01 0.64818629E+02 1.717877 1.597140 -1.259522 2.287180 0.994594 3.756638 11.011803 0.451968 1.414190 -0.679255 0.019343 0.030448 0.033593 0.049292 0.002380 0.005233 0.010647 0.000507 0.007532 -0.010611 -0.002865 0.013476 1.793793 1.830386 0.340237 0.290436 1.746031 0.341946 1.804960 -0.000395 10 H 2.697565 12.570259 7.036278 0.131285 0.969272 0.69802682E+01 0.67285362E+02 1.710700 1.616548 -1.259747 2.295666 0.994385 3.662941 10.699569 0.452607 1.403901 -0.681842 -0.014908 0.023042 0.024575 0.036838 -0.004701 -0.002689 0.008639 0.008329 -0.003368 -0.011311 0.000527 0.010784 1.748657 1.825233 -0.177512 -0.199410 1.627430 0.327892 1.793309 0.000108 11 H 2.682642 9.765729 4.152985 0.126763 0.970167 0.70732479E+01 0.67036792E+02 1.594700 1.538749 -0.835152 2.490585 0.999511 3.253883 8.821577 0.514830 1.255301 -0.715520 -0.016611 -0.020287 -0.023598 0.035275 0.000604 0.001605 0.014256 0.004385 -0.001655 -0.015532 0.002262 0.013270 1.597019 1.701117 0.159776 0.173734 1.525167 0.232051 1.564774 0.000322 12 H 4.992217 9.760839 4.138316 0.105700 0.986707 0.68828413E+01 0.65620193E+02 1.688254 1.571402 -0.972165 2.423289 0.997802 3.525799 9.994933 0.477527 1.345358 -0.694322 0.021257 -0.030185 -0.031597 0.048594 -0.000838 0.001031 0.015776 0.003411 -0.002614 -0.016939 0.002231 0.014708 1.757247 1.810450 -0.350312 -0.380126 1.700502 0.340445 1.760787 -0.000654 13 H 0.656599 12.809879 6.700519 0.130075 1.039147 0.77231449E+01 0.74857081E+02 1.675233 1.612780 -0.889661 2.467417 0.999093 3.314022 9.099697 0.500357 1.262954 -0.714104 0.017968 0.029056 0.016915 0.038121 0.001808 0.000614 0.013276 -0.005638 -0.035205 -0.018275 0.002764 0.015512 1.681966 1.865281 0.252262 0.206735 1.603045 0.238379 1.577571 0.000115 14 H 9.823728 12.814769 6.676070 0.103494 1.081553 0.78657610E+01 0.77056438E+02 1.755440 1.650920 -0.925719 2.438856 0.998518 3.522951 9.920319 0.481166 1.299400 -0.704741 -0.018407 0.038121 0.023878 0.048603 0.001912 0.000366 0.015089 -0.013531 -0.017280 -0.015041 -0.003987 0.019029 1.802373 1.985862 -0.466872 -0.246863 1.800998 0.275222 1.620260 -0.000613 15 H 9.819137 9.440531 4.500154 0.108439 1.131933 0.81498386E+01 0.80193629E+02 1.782736 1.659785 -0.996545 2.412053 0.997574 3.458380 9.619462 0.491054 1.267612 -0.712276 -0.022008 -0.037385 -0.024309 0.049729 -0.001110 0.000437 0.015755 -0.003263 -0.026109 -0.018786 0.002726 0.016060 1.840538 2.012736 0.499790 0.319950 1.887355 0.311400 1.621523 -0.000817 16 H 0.656599 9.413635 4.549051 0.127287 1.010620 0.73337527E+01 0.69302445E+02 1.564416 1.509208 -0.823883 2.493918 0.999528 3.132287 8.154321 0.556520 1.164671 -0.737831 0.016837 -0.028966 -0.015523 0.036925 -0.000691 0.000479 0.013820 -0.004004 -0.023753 -0.016475 0.001980 0.014494 1.559734 1.724923 -0.248144 -0.153158 1.605682 0.196146 1.348597 0.000321 17 H 7.431505 15.008024 8.237515 0.118351 0.972618 0.70545156E+01 0.68315889E+02 1.724874 1.631729 -1.297477 2.271022 0.993333 3.778557 11.134369 0.446880 1.415339 -0.679118 -0.003166 -0.023072 0.025223 0.034330 0.001044 -0.000911 -0.002915 -0.008423 0.026307 -0.008742 -0.000968 0.009710 1.771802 1.349008 -0.048284 0.022222 2.028292 -0.409395 1.938106 -0.000109 18 H 7.333933 16.017850 4.377911 0.115039 1.031895 0.70400776E+01 0.67851664E+02 1.757039 1.598369 -1.343068 2.235588 0.994193 3.821608 11.079247 0.466998 1.360843 -0.688744 -0.001796 -0.008770 -0.036612 0.037691 0.000081 0.000992 -0.001749 -0.009799 0.017722 -0.007928 0.001303 0.006625 1.860040 1.366506 -0.014709 0.003322 1.686988 0.324074 2.526626 -0.000295 19 H 7.394772 18.264897 4.915778 0.118182 1.004933 0.70924331E+01 0.67276046E+02 1.632770 1.539665 -0.791523 2.506555 0.999637 3.290788 8.930596 0.515172 1.253397 -0.715665 -0.001384 0.024613 -0.026745 0.036373 0.002019 0.001380 -0.003800 -0.028972 0.030790 -0.019848 0.006210 0.013638 1.666532 1.266483 -0.017088 -0.007743 1.794590 -0.365507 1.938523 0.000027 20 H 7.524484 16.739155 9.927721 0.108020 1.016512 0.73095567E+01 0.70488314E+02 1.692416 1.597979 -0.995684 2.399621 0.997794 3.563765 10.040759 0.484839 1.310034 -0.701495 -0.003188 -0.021805 0.024328 0.032824 0.000277 0.000135 0.003591 -0.019064 0.036614 -0.015639 0.002150 0.013489 1.727695 1.315429 -0.045634 0.038821 1.975536 -0.431091 1.892120 -0.000198 21 H 7.553182 18.971531 10.506335 0.115054 1.029640 0.72098800E+01 0.69314956E+02 1.714302 1.590651 -0.991380 2.410630 0.997649 3.523289 9.923766 0.484121 1.315991 -0.700435 -0.001659 0.011361 0.037667 0.039378 0.002280 0.000047 -0.000273 -0.011536 0.048909 -0.014354 -0.001953 0.016307 1.781379 1.302500 0.022707 0.041280 1.651599 0.363402 2.390039 0.000144 22 H 7.492343 19.993583 6.632063 0.118579 1.056877 0.79224179E+01 0.77876774E+02 1.733982 1.662582 -1.086296 2.367510 0.996980 3.568551 10.119231 0.476230 1.308397 -0.702389 -0.000987 0.024150 -0.024294 0.034270 0.000036 -0.002084 -0.006585 -0.014563 0.034184 -0.013177 -0.001651 0.014828 1.754119 1.367844 0.027265 -0.003453 2.028847 -0.323718 1.865667 0.000028 23 H 5.019767 11.892966 1.127891 0.108803 0.966943 0.67640782E+01 0.64818483E+02 1.717874 1.597137 -1.259515 2.287183 0.994594 3.756632 11.011775 0.451969 1.414188 -0.679256 0.019343 -0.030448 -0.033593 0.049292 -0.002381 -0.005233 0.010647 0.000507 0.007532 -0.010610 -0.002865 0.013476 1.793789 1.830382 -0.340236 -0.290435 1.746028 0.341945 1.804957 -0.000397 24 H 2.697565 11.880741 1.113222 0.131286 0.969272 0.69802695E+01 0.67285343E+02 1.710697 1.616545 -1.259740 2.295669 0.994385 3.662936 10.699534 0.452609 1.403896 -0.681843 -0.014908 -0.023041 -0.024575 0.036838 0.004701 0.002690 0.008639 0.008329 -0.003368 -0.011311 0.000527 0.010784 1.748654 1.825229 0.177512 0.199410 1.627427 0.327891 1.793306 0.000106 25 H 2.682642 14.685271 3.996515 0.126763 0.970170 0.70732764E+01 0.67037116E+02 1.594701 1.538751 -0.835152 2.490584 0.999511 3.253890 8.821594 0.514831 1.255299 -0.715520 -0.016611 0.020287 0.023598 0.035275 -0.000604 -0.001605 0.014256 0.004386 -0.001655 -0.015532 0.002263 0.013269 1.597021 1.701119 -0.159776 -0.173735 1.525168 0.232051 1.564776 0.000335 26 H 4.992217 14.690161 4.011184 0.105700 0.986708 0.68828550E+01 0.65620344E+02 1.688254 1.571402 -0.972159 2.423291 0.997802 3.525802 9.994937 0.477528 1.345356 -0.694322 0.021257 0.030184 0.031596 0.048593 0.000838 -0.001031 0.015775 0.003411 -0.002614 -0.016939 0.002231 0.014708 1.757247 1.810451 0.350311 0.380125 1.700502 0.340444 1.760787 -0.000642 27 H 0.656599 11.641121 1.448981 0.130077 1.039147 0.77231433E+01 0.74857054E+02 1.675231 1.612779 -0.889654 2.467420 0.999093 3.314022 9.099693 0.500358 1.262952 -0.714104 0.017968 -0.029055 -0.016915 0.038120 -0.001808 -0.000614 0.013276 -0.005638 -0.035204 -0.018275 0.002764 0.015511 1.681964 1.865279 -0.252262 -0.206735 1.603044 0.238378 1.577570 0.000105 28 H 9.823728 11.636231 1.473430 0.103497 1.081550 0.78657353E+01 0.77056105E+02 1.755435 1.650916 -0.925710 2.438860 0.998518 3.522945 9.920289 0.481168 1.299396 -0.704742 -0.018407 -0.038121 -0.023879 0.048602 -0.001911 -0.000366 0.015089 -0.013530 -0.017280 -0.015041 -0.003988 0.019029 1.802368 1.985855 0.466870 0.246861 1.800992 0.275221 1.620255 -0.000621 29 H 9.819137 15.010469 3.649346 0.108438 1.131931 0.81498279E+01 0.80193528E+02 1.782737 1.659787 -0.996533 2.412059 0.997574 3.458381 9.619477 0.491052 1.267615 -0.712275 -0.022008 0.037385 0.024309 0.049728 0.001109 -0.000437 0.015755 -0.003263 -0.026108 -0.018785 0.002726 0.016059 1.840540 2.012738 -0.499790 -0.319951 1.887357 0.311400 1.621524 -0.000788 30 H 0.656599 15.037365 3.600449 0.127285 1.010627 0.73338264E+01 0.69303333E+02 1.564425 1.509217 -0.823884 2.493916 0.999528 3.132303 8.154381 0.556517 1.164673 -0.737830 0.016836 0.028965 0.015523 0.036924 0.000691 -0.000479 0.013819 -0.004003 -0.023753 -0.016475 0.001980 0.014494 1.559743 1.724934 0.248147 0.153160 1.605692 0.196148 1.348604 0.000359 31 H 7.431505 9.442976 16.210985 0.118349 0.972618 0.70545229E+01 0.68315973E+02 1.724875 1.631730 -1.297475 2.271022 0.993333 3.778559 11.134374 0.446880 1.415339 -0.679118 -0.003166 0.023072 -0.025223 0.034330 -0.001044 0.000911 -0.002915 -0.008423 0.026307 -0.008742 -0.000968 0.009710 1.771803 1.349009 0.048284 -0.022222 2.028293 -0.409394 1.938107 -0.000116 32 H 7.333933 8.433150 3.771589 0.115038 1.031899 0.70401098E+01 0.67852041E+02 1.757042 1.598372 -1.343070 2.235587 0.994193 3.821615 11.079267 0.466998 1.360841 -0.688744 -0.001796 0.008770 0.036612 0.037691 -0.000081 -0.000992 -0.001749 -0.009799 0.017723 -0.007929 0.001303 0.006625 1.860043 1.366508 0.014709 -0.003322 1.686991 0.324075 2.526631 -0.000306 33 H 7.394772 6.186103 3.233722 0.118183 1.004935 0.70924454E+01 0.67276143E+02 1.632767 1.539662 -0.791524 2.506554 0.999637 3.290786 8.930568 0.515175 1.253389 -0.715667 -0.001385 -0.024613 0.026745 0.036373 -0.002019 -0.001380 -0.003800 -0.028972 0.030789 -0.019848 0.006210 0.013638 1.666528 1.266480 0.017088 0.007743 1.794587 -0.365507 1.938518 0.000003 34 H 7.524484 7.711845 14.520779 0.108019 1.016509 0.73095321E+01 0.70488006E+02 1.692412 1.597976 -0.995680 2.399623 0.997794 3.563757 10.040726 0.484840 1.310033 -0.701495 -0.003188 0.021805 -0.024328 0.032824 -0.000277 -0.000135 0.003591 -0.019064 0.036614 -0.015639 0.002150 0.013489 1.727691 1.315426 0.045634 -0.038821 1.975532 -0.431090 1.892115 -0.000218 35 H 7.553182 5.479469 13.942165 0.115054 1.029639 0.72098655E+01 0.69314764E+02 1.714299 1.590648 -0.991375 2.410632 0.997649 3.523284 9.923740 0.484123 1.315989 -0.700436 -0.001659 -0.011361 -0.037667 0.039378 -0.002280 -0.000047 -0.000273 -0.011536 0.048909 -0.014354 -0.001953 0.016307 1.781376 1.302498 -0.022707 -0.041280 1.651596 0.363401 2.390033 0.000126 36 H 7.492343 4.457417 1.517437 0.118578 1.056880 0.79224304E+01 0.77876834E+02 1.733976 1.662576 -1.086297 2.367508 0.996980 3.568545 10.119171 0.476234 1.308385 -0.702391 -0.000987 -0.024150 0.024294 0.034269 -0.000036 0.002084 -0.006585 -0.014563 0.034184 -0.013177 -0.001651 0.014828 1.754113 1.367839 -0.027265 0.003453 2.028840 -0.323718 1.865660 0.000006 37 H 5.019767 0.332534 9.277391 0.108810 0.966942 0.67640614E+01 0.64818272E+02 1.717869 1.597133 -1.259511 2.287185 0.994595 3.756623 11.011739 0.451970 1.414185 -0.679256 0.019343 0.030447 -0.033594 0.049292 0.002380 -0.005233 -0.010647 0.000507 0.007532 -0.010611 -0.002865 0.013476 1.793784 1.830377 0.340234 -0.290434 1.746023 -0.341944 1.804952 -0.000429 38 H 2.697565 0.344759 9.262722 0.131294 0.969260 0.69801662E+01 0.67284109E+02 1.710684 1.616534 -1.259729 2.295676 0.994386 3.662909 10.699442 0.452610 1.403897 -0.681843 -0.014908 0.023041 -0.024576 0.036839 -0.004701 0.002690 -0.008639 0.008329 -0.003367 -0.011311 0.000527 0.010784 1.748640 1.825214 -0.177509 0.199407 1.627415 -0.327886 1.793292 0.000075 39 H 2.682642 21.991229 12.146015 0.126769 0.970173 0.70733049E+01 0.67037467E+02 1.594704 1.538753 -0.835150 2.490583 0.999511 3.253902 8.821638 0.514831 1.255297 -0.715520 -0.016611 -0.020286 0.023598 0.035274 0.000604 -0.001605 -0.014256 0.004386 -0.001654 -0.015532 0.002263 0.013269 1.597023 1.701124 0.159776 -0.173734 1.525170 -0.232050 1.564777 0.000303 40 H 4.992217 21.986339 12.160684 0.105704 0.986714 0.68829073E+01 0.65620953E+02 1.688257 1.571405 -0.972159 2.423290 0.997802 3.525815 9.994975 0.477529 1.345351 -0.694323 0.021257 -0.030184 0.031596 0.048593 -0.000838 -0.001031 -0.015776 0.003411 -0.002614 -0.016939 0.002231 0.014708 1.757250 1.810456 -0.350313 0.380126 1.700506 -0.340445 1.760790 -0.000675 41 H 0.656599 0.584379 9.598481 0.130079 1.039148 0.77231528E+01 0.74857173E+02 1.675232 1.612780 -0.889659 2.467418 0.999093 3.314023 9.099699 0.500358 1.262952 -0.714104 0.017967 0.029055 -0.016917 0.038121 0.001808 -0.000614 -0.013276 -0.005638 -0.035204 -0.018275 0.002764 0.015512 1.681965 1.865279 0.252262 -0.206735 1.603045 -0.238379 1.577571 0.000044 42 H 9.823728 0.589269 9.622930 0.103502 1.081542 0.78656574E+01 0.77055123E+02 1.755423 1.650905 -0.925697 2.438867 0.998518 3.522924 9.920204 0.481171 1.299393 -0.704742 -0.018407 0.038121 -0.023880 0.048603 0.001911 -0.000366 -0.015089 -0.013531 -0.017280 -0.015041 -0.003988 0.019029 1.802355 1.985839 -0.466866 0.246859 1.800981 -0.275219 1.620245 -0.000672 43 H 9.819137 21.666031 11.798846 0.108440 1.131948 0.81499915E+01 0.80195638E+02 1.782763 1.659809 -0.996543 2.412052 0.997574 3.458424 9.619665 0.491046 1.267624 -0.712273 -0.022008 -0.037384 0.024309 0.049728 -0.001109 -0.000437 -0.015755 -0.003262 -0.026109 -0.018786 0.002727 0.016059 1.840567 2.012772 0.499802 -0.319958 1.887383 -0.311406 1.621545 -0.000831 44 H 0.656599 21.639135 11.749949 0.127285 1.010656 0.73341091E+01 0.69306806E+02 1.564467 1.509255 -0.823899 2.493907 0.999528 3.132361 8.154630 0.556504 1.164687 -0.737827 0.016836 -0.028965 0.015523 0.036924 -0.000691 -0.000479 -0.013819 -0.004002 -0.023753 -0.016475 0.001981 0.014494 1.559785 1.724985 -0.248156 0.153166 1.605734 -0.196155 1.348636 0.000315 45 H 7.431505 2.782524 8.061485 0.118355 0.972596 0.70543196E+01 0.68313519E+02 1.724851 1.631709 -1.297467 2.271031 0.993333 3.778499 11.134161 0.446882 1.415342 -0.679118 -0.003165 -0.023073 -0.025224 0.034331 0.001044 0.000910 0.002915 -0.008422 0.026306 -0.008741 -0.000969 0.009710 1.771778 1.348993 -0.048283 -0.022222 2.028263 0.409387 1.938078 -0.000145 46 H 7.333933 3.792350 11.921089 0.115036 1.031897 0.70400960E+01 0.67851900E+02 1.757043 1.598373 -1.343068 2.235588 0.994193 3.821616 11.079282 0.466997 1.360846 -0.688743 -0.001796 -0.008770 0.036612 0.037691 0.000081 -0.000992 0.001749 -0.009798 0.017722 -0.007928 0.001303 0.006625 1.860045 1.366509 -0.014709 -0.003322 1.686992 -0.324075 2.526632 -0.000324 47 H 7.394772 6.039397 11.383222 0.118177 1.004945 0.70925335E+01 0.67277225E+02 1.632781 1.539675 -0.791531 2.506548 0.999637 3.290813 8.930674 0.515171 1.253395 -0.715665 -0.001385 0.024612 0.026745 0.036373 0.002018 -0.001380 0.003799 -0.028972 0.030791 -0.019848 0.006210 0.013638 1.666543 1.266490 -0.017088 0.007743 1.794602 0.365510 1.938536 0.000013 48 H 7.524484 4.513655 6.371279 0.108025 1.016489 0.73093540E+01 0.70485876E+02 1.692393 1.597959 -0.995676 2.399630 0.997794 3.563712 10.040578 0.484841 1.310037 -0.701494 -0.003187 -0.021806 -0.024328 0.032825 0.000277 -0.000135 -0.003591 -0.019062 0.036612 -0.015637 0.002150 0.013488 1.727671 1.315414 -0.045633 -0.038820 1.975508 0.431083 1.892093 -0.000246 49 H 7.553182 6.746031 5.792665 0.115057 1.029640 0.72098750E+01 0.69314826E+02 1.714294 1.590644 -0.991372 2.410633 0.997649 3.523280 9.923702 0.484126 1.315980 -0.700438 -0.001658 0.011360 -0.037667 0.039377 0.002279 -0.000047 0.000273 -0.011537 0.048909 -0.014354 -0.001953 0.016307 1.781370 1.302495 0.022706 -0.041280 1.651591 -0.363399 2.390025 0.000131 50 H 7.492343 7.768083 9.666937 0.118571 1.056910 0.79227284E+01 0.77880549E+02 1.734013 1.662609 -1.086335 2.367486 0.996980 3.568619 10.119454 0.476228 1.308389 -0.702390 -0.000988 0.024149 0.024294 0.034268 0.000036 0.002083 0.006585 -0.014563 0.034185 -0.013177 -0.001651 0.014828 1.754151 1.367864 0.027266 0.003453 2.028887 0.323727 1.865701 0.000037 51 H 5.019767 24.118466 15.171109 0.108809 0.966944 0.67640809E+01 0.64818512E+02 1.717872 1.597136 -1.259517 2.287182 0.994594 3.756631 11.011771 0.451970 1.414185 -0.679256 0.019343 -0.030447 0.033594 0.049292 -0.002380 0.005233 -0.010647 0.000507 0.007532 -0.010611 -0.002865 0.013476 1.793788 1.830381 -0.340235 0.290435 1.746027 -0.341945 1.804955 -0.000428 52 H 2.697565 24.106241 15.185778 0.131294 0.969259 0.69801548E+01 0.67283992E+02 1.710685 1.616534 -1.259732 2.295675 0.994386 3.662909 10.699452 0.452609 1.403900 -0.681842 -0.014908 -0.023041 0.024576 0.036839 0.004701 -0.002690 -0.008639 0.008329 -0.003367 -0.011311 0.000527 0.010784 1.748641 1.825215 0.177510 -0.199407 1.627416 -0.327887 1.793292 0.000078 53 H 2.682642 2.459771 12.302485 0.126769 0.970167 0.70732498E+01 0.67036799E+02 1.594697 1.538746 -0.835148 2.490586 0.999511 3.253887 8.821581 0.514832 1.255296 -0.715521 -0.016611 0.020287 -0.023598 0.035275 -0.000604 0.001605 -0.014256 0.004386 -0.001655 -0.015532 0.002262 0.013269 1.597016 1.701115 -0.159775 0.173733 1.525163 -0.232049 1.564770 0.000287 54 H 4.992217 2.464661 12.287816 0.105706 0.986711 0.68828788E+01 0.65620617E+02 1.688254 1.571402 -0.972157 2.423291 0.997802 3.525806 9.994946 0.477529 1.345352 -0.694323 0.021257 0.030184 -0.031596 0.048593 0.000837 0.001031 -0.015776 0.003411 -0.002614 -0.016939 0.002231 0.014708 1.757247 1.810451 0.350311 -0.380125 1.700502 -0.340444 1.760787 -0.000688 55 H 0.656599 23.866621 14.850019 0.130076 1.039152 0.77231921E+01 0.74857711E+02 1.675243 1.612790 -0.889665 2.467416 0.999093 3.314032 9.099758 0.500353 1.262961 -0.714102 0.017967 -0.029055 0.016917 0.038121 -0.001808 0.000614 -0.013276 -0.005638 -0.035204 -0.018275 0.002764 0.015511 1.681976 1.865292 -0.252265 0.206737 1.603056 -0.238382 1.577581 0.000060 56 H 9.823728 23.861731 14.825570 0.103499 1.081543 0.78656691E+01 0.77055293E+02 1.755427 1.650909 -0.925703 2.438864 0.998518 3.522929 9.920233 0.481169 1.299397 -0.704742 -0.018406 -0.038121 0.023880 0.048603 -0.001911 0.000366 -0.015089 -0.013531 -0.017280 -0.015041 -0.003988 0.019029 1.802360 1.985845 0.466867 -0.246860 1.800985 -0.275220 1.620249 -0.000662 57 H 9.819137 2.784969 12.649654 0.108439 1.131944 0.81499524E+01 0.80195136E+02 1.782757 1.659804 -0.996542 2.412053 0.997574 3.458412 9.619616 0.491047 1.267622 -0.712273 -0.022008 0.037384 -0.024309 0.049728 0.001109 0.000437 -0.015755 -0.003263 -0.026108 -0.018786 0.002727 0.016059 1.840561 2.012764 -0.499799 0.319956 1.887378 -0.311405 1.621541 -0.000864 58 H 0.656599 2.811865 12.698551 0.127280 1.010654 0.73340877E+01 0.69306536E+02 1.564465 1.509253 -0.823903 2.493906 0.999528 3.132353 8.154599 0.556504 1.164688 -0.737827 0.016836 0.028965 -0.015523 0.036924 0.000691 0.000479 -0.013820 -0.004002 -0.023753 -0.016475 0.001981 0.014494 1.559783 1.724982 0.248156 -0.153166 1.605733 -0.196156 1.348635 0.000271 59 H 7.431505 21.668476 0.088015 0.118358 0.972595 0.70543072E+01 0.68313374E+02 1.724849 1.631707 -1.297465 2.271032 0.993333 3.778497 11.134156 0.446882 1.415342 -0.679118 -0.003165 0.023073 0.025224 0.034331 -0.001044 -0.000910 0.002915 -0.008422 0.026306 -0.008741 -0.000969 0.009710 1.771776 1.348992 0.048283 0.022222 2.028260 0.409386 1.938076 -0.000137 60 H 7.333933 20.658650 12.527411 0.115037 1.031894 0.70400725E+01 0.67851628E+02 1.757042 1.598371 -1.343068 2.235589 0.994193 3.821612 11.079273 0.466996 1.360847 -0.688743 -0.001796 0.008770 -0.036612 0.037691 -0.000081 0.000992 0.001749 -0.009798 0.017722 -0.007928 0.001303 0.006625 1.860043 1.366508 0.014709 0.003322 1.686991 -0.324075 2.526629 -0.000313 61 H 7.394772 18.411603 13.065278 0.118178 1.004947 0.70925561E+01 0.67277504E+02 1.632784 1.539678 -0.791535 2.506546 0.999637 3.290819 8.930699 0.515170 1.253395 -0.715665 -0.001385 -0.024612 -0.026745 0.036373 -0.002018 0.001380 0.003799 -0.028972 0.030792 -0.019849 0.006210 0.013638 1.666546 1.266492 0.017088 -0.007743 1.794606 0.365511 1.938541 0.000035 62 H 7.524484 19.937345 1.778221 0.108027 1.016490 0.73093596E+01 0.70485962E+02 1.692395 1.597961 -0.995678 2.399629 0.997794 3.563716 10.040600 0.484840 1.310039 -0.701494 -0.003187 0.021806 0.024328 0.032825 -0.000277 0.000135 -0.003591 -0.019063 0.036612 -0.015638 0.002150 0.013488 1.727673 1.315415 0.045633 0.038821 1.975510 0.431084 1.892095 -0.000223 63 H 7.553182 17.704969 2.356835 0.115058 1.029638 0.72098608E+01 0.69314685E+02 1.714295 1.590645 -0.991370 2.410634 0.997649 3.523279 9.923713 0.484124 1.315985 -0.700437 -0.001658 -0.011360 0.037667 0.039377 -0.002279 0.000047 0.000273 -0.011537 0.048909 -0.014354 -0.001953 0.016307 1.781372 1.302496 -0.022706 0.041280 1.651592 -0.363399 2.390027 0.000150 64 H 7.492343 16.682917 14.781563 0.118573 1.056913 0.79227472E+01 0.77880754E+02 1.734012 1.662609 -1.086340 2.367483 0.996980 3.568622 10.119453 0.476229 1.308385 -0.702391 -0.000988 -0.024149 -0.024294 0.034268 -0.000036 -0.002083 0.006585 -0.014563 0.034185 -0.013177 -0.001651 0.014828 1.754149 1.367863 -0.027266 -0.003453 2.028886 0.323726 1.865700 0.000054 65 H 6.459233 24.118466 7.021609 0.108789 0.966971 0.67643192E+01 0.64821378E+02 1.717907 1.597166 -1.259533 2.287169 0.994594 3.756706 11.012046 0.451965 1.414189 -0.679256 -0.019343 -0.030447 0.033591 0.049290 0.002380 -0.005233 -0.010647 0.000507 0.007532 -0.010611 -0.002865 0.013476 1.793825 1.830421 0.340246 -0.290444 1.746062 -0.341956 1.804993 -0.000426 66 H 8.781435 24.106241 7.036278 0.131273 0.969289 0.69804181E+01 0.67287084E+02 1.710713 1.616559 -1.259745 2.295663 0.994385 3.662969 10.699629 0.452608 1.403890 -0.681844 0.014909 -0.023042 0.024572 0.036837 -0.004701 0.002689 -0.008639 0.008329 -0.003368 -0.011311 0.000527 0.010784 1.748670 1.825248 -0.177514 0.199413 1.627440 -0.327895 1.793323 0.000079 67 H 8.796358 2.459771 4.152985 0.126748 0.970171 0.70732731E+01 0.67037041E+02 1.594701 1.538750 -0.835180 2.490570 0.999511 3.253889 8.821573 0.514831 1.255299 -0.715521 0.016613 0.020285 -0.023598 0.035275 0.000605 -0.001606 -0.014256 0.004387 -0.001654 -0.015532 0.002263 0.013269 1.597021 1.701122 0.159777 -0.173735 1.525167 -0.232051 1.564774 0.000289 68 H 6.486783 2.464661 4.138316 0.105688 0.986734 0.68830808E+01 0.65623075E+02 1.688288 1.571431 -0.972197 2.423269 0.997802 3.525867 9.995185 0.477522 1.345362 -0.694321 -0.021258 0.030183 -0.031597 0.048592 -0.000838 -0.001032 -0.015776 0.003412 -0.002614 -0.016939 0.002231 0.014708 1.757283 1.810490 -0.350323 0.380138 1.700537 -0.340456 1.760823 -0.000685 69 H 10.822401 23.866621 6.700519 0.130051 1.039171 0.77233671E+01 0.74859806E+02 1.675265 1.612810 -0.889676 2.467406 0.999093 3.314069 9.099874 0.500349 1.262964 -0.714102 -0.017968 -0.029056 0.016913 0.038120 0.001808 -0.000614 -0.013275 -0.005636 -0.035204 -0.018275 0.002765 0.015510 1.681999 1.865320 0.252270 -0.206742 1.603075 -0.238387 1.577600 0.000061 70 H 1.655272 23.861731 6.676070 0.103476 1.081566 0.78658777E+01 0.77057861E+02 1.755457 1.650935 -0.925719 2.438853 0.998518 3.522979 9.920413 0.481163 1.299403 -0.704741 0.018407 -0.038122 0.023876 0.048602 0.001912 -0.000366 -0.015089 -0.013530 -0.017281 -0.015042 -0.003987 0.019029 1.802391 1.985883 -0.466880 0.246867 1.801016 -0.275227 1.620274 -0.000660 71 H 1.659863 2.784969 4.500154 0.108414 1.131952 0.81500193E+01 0.80196006E+02 1.782776 1.659820 -0.996545 2.412052 0.997574 3.458428 9.619692 0.491041 1.267636 -0.712271 0.022008 0.037384 -0.024311 0.049729 -0.001109 -0.000437 -0.015755 -0.003263 -0.026107 -0.018786 0.002726 0.016059 1.840581 2.012788 0.499808 -0.319962 1.887399 -0.311411 1.621557 -0.000859 72 H 10.822401 2.811865 4.549051 0.127249 1.010683 0.73343570E+01 0.69309756E+02 1.564504 1.509290 -0.823940 2.493887 0.999528 3.132402 8.154781 0.556493 1.164701 -0.737824 -0.016837 0.028964 -0.015524 0.036925 -0.000691 -0.000479 -0.013819 -0.004001 -0.023753 -0.016475 0.001982 0.014493 1.559823 1.725029 -0.248166 0.153172 1.605774 -0.196163 1.348665 0.000273 73 H 4.047495 21.668476 8.237515 0.118345 0.972628 0.70546125E+01 0.68317046E+02 1.724885 1.631739 -1.297475 2.271020 0.993333 3.778584 11.134458 0.446880 1.415336 -0.679119 0.003165 0.023073 0.025222 0.034329 0.001044 0.000911 0.002915 -0.008423 0.026307 -0.008742 -0.000968 0.009710 1.771814 1.349016 -0.048284 -0.022222 2.028308 0.409398 1.938119 -0.000137 74 H 4.145067 20.658650 4.377911 0.115039 1.031880 0.70399497E+01 0.67850147E+02 1.757027 1.598358 -1.343063 2.235594 0.994193 3.821575 11.079141 0.466998 1.360849 -0.688743 0.001794 0.008771 -0.036613 0.037691 0.000081 -0.000992 0.001749 -0.009797 0.017722 -0.007928 0.001303 0.006625 1.860027 1.366498 -0.014709 -0.003322 1.686976 -0.324071 2.526605 -0.000312 75 H 4.084228 18.411603 4.915778 0.118173 1.004962 0.70926876E+01 0.67279050E+02 1.632798 1.539690 -0.791546 2.506537 0.999637 3.290852 8.930803 0.515169 1.253392 -0.715666 0.001384 -0.024611 -0.026744 0.036371 0.002018 -0.001380 0.003799 -0.028972 0.030792 -0.019848 0.006211 0.013638 1.666561 1.266501 -0.017089 0.007743 1.794621 0.365514 1.938561 0.000035 76 H 3.954515 19.937345 9.927721 0.108014 1.016525 0.73096795E+01 0.70489800E+02 1.692431 1.597993 -0.995697 2.399612 0.997794 3.563802 10.040888 0.484837 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0.64821304E+02 1.717905 1.597164 -1.259529 2.287171 0.994594 3.756703 11.012031 0.451965 1.414187 -0.679256 -0.019343 0.030447 -0.033590 0.049290 -0.002380 0.005233 -0.010647 0.000507 0.007532 -0.010611 -0.002865 0.013475 1.793823 1.830419 -0.340246 0.290443 1.746060 -0.341955 1.804991 -0.000430 80 H 8.781435 0.344759 1.113222 0.131275 0.969292 0.69804384E+01 0.67287307E+02 1.710712 1.616559 -1.259745 2.295663 0.994385 3.662971 10.699626 0.452610 1.403886 -0.681845 0.014909 0.023042 -0.024572 0.036837 0.004701 -0.002689 -0.008639 0.008329 -0.003368 -0.011311 0.000527 0.010784 1.748670 1.825248 0.177514 -0.199412 1.627440 -0.327895 1.793322 0.000075 81 H 8.796358 21.991229 3.996515 0.126749 0.970170 0.70732745E+01 0.67037075E+02 1.594703 1.538751 -0.835180 2.490570 0.999511 3.253893 8.821593 0.514830 1.255300 -0.715520 0.016612 -0.020285 0.023599 0.035275 -0.000604 0.001606 -0.014256 0.004387 -0.001653 -0.015532 0.002263 0.013269 1.597023 1.701124 -0.159778 0.173735 1.525168 -0.232051 1.564775 0.000304 82 H 6.486783 21.986339 4.011184 0.105688 0.986735 0.68830909E+01 0.65623186E+02 1.688287 1.571431 -0.972195 2.423270 0.997802 3.525870 9.995190 0.477522 1.345360 -0.694322 -0.021257 -0.030183 0.031596 0.048592 0.000838 0.001032 -0.015776 0.003412 -0.002614 -0.016939 0.002231 0.014708 1.757283 1.810490 0.350323 -0.380138 1.700536 -0.340455 1.760823 -0.000673 83 H 10.822401 0.584379 1.448981 0.130054 1.039169 0.77233427E+01 0.74859462E+02 1.675257 1.612803 -0.889673 2.467407 0.999093 3.314062 9.099829 0.500353 1.262957 -0.714103 -0.017968 0.029056 -0.016913 0.038120 -0.001808 0.000614 -0.013275 -0.005636 -0.035204 -0.018275 0.002764 0.015511 1.681991 1.865311 -0.252268 0.206740 1.603068 -0.238385 1.577594 0.000046 84 H 1.655272 0.589269 1.473430 0.103479 1.081564 0.78658613E+01 0.77057649E+02 1.755453 1.650932 -0.925716 2.438854 0.998518 3.522974 9.920391 0.481164 1.299401 -0.704741 0.018407 0.038122 -0.023876 0.048602 -0.001912 0.000366 -0.015089 -0.013530 -0.017281 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6.459233 11.892966 9.277391 0.108800 0.966952 0.67641510E+01 0.64819347E+02 1.717883 1.597145 -1.259514 2.287181 0.994594 3.756652 11.011844 0.451968 1.414186 -0.679256 -0.019343 -0.030448 -0.033592 0.049291 0.002380 0.005233 0.010647 0.000507 0.007532 -0.010610 -0.002865 0.013476 1.793799 1.830393 0.340239 0.290438 1.746037 0.341948 1.804966 -0.000397 94 H 8.781435 11.880741 9.262722 0.131282 0.969288 0.69804125E+01 0.67287029E+02 1.710711 1.616558 -1.259746 2.295663 0.994385 3.662970 10.699639 0.452609 1.403889 -0.681844 0.014908 -0.023041 -0.024573 0.036837 -0.004701 -0.002689 0.008639 0.008329 -0.003368 -0.011311 0.000527 0.010784 1.748669 1.825245 -0.177513 -0.199412 1.627440 0.327894 1.793321 0.000105 95 H 8.796358 14.685271 12.146015 0.126757 0.970178 0.70733496E+01 0.67037966E+02 1.594709 1.538757 -0.835167 2.490575 0.999511 3.253907 8.821643 0.514830 1.255297 -0.715521 0.016611 0.020286 0.023598 0.035275 0.000604 0.001605 0.014256 0.004386 -0.001655 -0.015532 0.002263 0.013269 1.597029 1.701128 0.159777 0.173736 1.525175 0.232052 1.564782 0.000335 96 H 6.486783 14.690161 12.160684 0.105696 0.986715 0.68829147E+01 0.65621072E+02 1.688264 1.571410 -0.972176 2.423283 0.997802 3.525820 9.995008 0.477526 1.345359 -0.694322 -0.021258 0.030184 0.031596 0.048593 -0.000838 0.001031 0.015775 0.003411 -0.002614 -0.016939 0.002231 0.014708 1.757257 1.810463 -0.350315 -0.380129 1.700512 0.340448 1.760797 -0.000642 97 H 10.822401 11.641121 9.598481 0.130073 1.039157 0.77232402E+01 0.74858209E+02 1.675240 1.612787 -0.889658 2.467415 0.999093 3.314045 9.099762 0.500357 1.262949 -0.714105 -0.017968 -0.029055 -0.016914 0.038120 0.001808 0.000614 0.013276 -0.005637 -0.035204 -0.018275 0.002764 0.015511 1.681973 1.865290 0.252263 0.206736 1.603051 0.238380 1.577577 0.000103 98 H 1.655272 11.636231 9.622930 0.103493 1.081557 0.78657972E+01 0.77056862E+02 1.755442 1.650922 -0.925712 2.438857 0.998518 3.522961 9.920343 0.481167 1.299396 -0.704742 0.018407 -0.038121 -0.023877 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0.108015 1.016532 0.73097351E+01 0.70490429E+02 1.692433 1.597995 -0.995699 2.399610 0.997794 3.563808 10.040892 0.484839 1.310027 -0.701496 0.003187 0.021804 -0.024327 0.032823 0.000277 0.000135 0.003591 -0.019065 0.036614 -0.015639 0.002150 0.013489 1.727713 1.315440 -0.045635 0.038822 1.975558 -0.431097 1.892141 -0.000219 105 H 3.925818 5.479469 5.792665 0.115054 1.029634 0.72098263E+01 0.69314296E+02 1.714295 1.590644 -0.991383 2.410630 0.997649 3.523276 9.923712 0.484123 1.315990 -0.700436 0.001657 -0.011362 -0.037667 0.039378 0.002280 0.000047 -0.000272 -0.011534 0.048909 -0.014353 -0.001954 0.016307 1.781371 1.302495 0.022707 0.041280 1.651592 0.363400 2.390026 0.000126 106 H 3.986657 4.457417 9.666937 0.118563 1.056932 0.79229275E+01 0.77882991E+02 1.734035 1.662629 -1.086368 2.367467 0.996980 3.568666 10.119617 0.476226 1.308388 -0.702391 0.000986 -0.024148 0.024293 0.034267 0.000036 -0.002083 -0.006584 -0.014562 0.034186 -0.013176 -0.001651 0.014828 1.754174 1.367879 0.027267 -0.003453 2.028916 -0.323733 1.865726 0.000005 107 H 6.459233 12.558034 15.171109 0.108798 0.966949 0.67641309E+01 0.64819130E+02 1.717883 1.597145 -1.259523 2.287178 0.994594 3.756651 11.011852 0.451967 1.414191 -0.679255 -0.019344 0.030448 0.033592 0.049292 -0.002380 -0.005233 0.010647 0.000507 0.007532 -0.010611 -0.002865 0.013476 1.793799 1.830393 -0.340239 -0.290438 1.746037 0.341948 1.804967 -0.000394 108 H 8.781435 12.570259 15.185778 0.131281 0.969279 0.69803281E+01 0.67286054E+02 1.710705 1.616553 -1.259749 2.295664 0.994385 3.662953 10.699598 0.452607 1.403897 -0.681843 0.014908 0.023042 0.024573 0.036838 0.004701 0.002689 0.008639 0.008329 -0.003368 -0.011311 0.000527 0.010784 1.748663 1.825239 0.177513 0.199411 1.627435 0.327893 1.793315 0.000109 109 H 8.796358 9.765729 12.302485 0.126757 0.970166 0.70732344E+01 0.67036622E+02 1.594699 1.538748 -0.835164 2.490579 0.999511 3.253881 8.821565 0.514830 1.255302 -0.715520 0.016611 -0.020287 -0.023598 0.035276 -0.000604 -0.001605 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0.70546503E+01 0.68317503E+02 1.724889 1.631743 -1.297480 2.271017 0.993332 3.778595 11.134498 0.446880 1.415335 -0.679119 0.003166 -0.023072 0.025222 0.034329 -0.001044 0.000911 -0.002915 -0.008424 0.026307 -0.008742 -0.000968 0.009710 1.771818 1.349018 0.048284 -0.022222 2.028312 -0.409399 1.938124 -0.000108 116 H 4.145067 16.017850 12.527411 0.115036 1.031889 0.70400254E+01 0.67851060E+02 1.757036 1.598367 -1.343067 2.235590 0.994193 3.821599 11.079226 0.466997 1.360849 -0.688743 0.001795 -0.008770 -0.036613 0.037691 -0.000081 -0.000992 -0.001749 -0.009799 0.017722 -0.007929 0.001303 0.006625 1.860037 1.366504 0.014709 -0.003322 1.686985 0.324073 2.526621 -0.000295 117 H 4.084228 18.264897 13.065278 0.118171 1.004951 0.70925900E+01 0.67277924E+02 1.632791 1.539684 -0.791543 2.506542 0.999637 3.290830 8.930743 0.515168 1.253399 -0.715664 0.001385 0.024612 -0.026745 0.036373 -0.002018 -0.001380 -0.003799 -0.028972 0.030792 -0.019848 0.006210 0.013638 1.666554 1.266496 0.017088 0.007743 1.794614 -0.365513 1.938552 0.000027 118 H 3.954515 16.739155 1.778221 0.108018 1.016529 0.73097083E+01 0.70490107E+02 1.692429 1.597991 -0.995694 2.399612 0.997794 3.563802 10.040871 0.484839 1.310026 -0.701496 0.003187 -0.021804 0.024327 0.032823 -0.000277 -0.000135 0.003591 -0.019065 0.036614 -0.015639 0.002150 0.013489 1.727709 1.315438 0.045635 -0.038822 1.975554 -0.431096 1.892136 -0.000197 119 H 3.925818 18.971531 2.356835 0.115055 1.029635 0.72098404E+01 0.69314492E+02 1.714299 1.590648 -0.991386 2.410628 0.997649 3.523282 9.923746 0.484121 1.315993 -0.700435 0.001657 0.011362 0.037667 0.039378 -0.002280 -0.000047 -0.000272 -0.011534 0.048909 -0.014353 -0.001954 0.016307 1.781375 1.302498 -0.022707 -0.041280 1.651596 0.363400 2.390033 0.000145 120 H 3.986657 19.993583 14.781563 0.118564 1.056933 0.79229475E+01 0.77883285E+02 1.734041 1.662635 -1.086371 2.367466 0.996980 3.568676 10.119672 0.476223 1.308393 -0.702389 0.000987 0.024148 -0.024293 0.034267 -0.000036 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0.999415 26.933357 76.360414 0.612488 0.425264 -1.063175 0.014759 0.001873 -0.004307 0.015488 -0.005106 -0.001746 0.011429 0.008978 -0.030804 -0.017536 0.003445 0.014091 11.886474 20.634308 -0.137127 0.323759 7.095429 2.167450 7.929685 -0.026803 124 C 3.149838 10.328102 4.725080 -0.191588 32.611267 0.46420676E+03 0.11100985E+05 8.894554 7.217503 0.175294 2.024535 0.999620 30.083607 87.409525 0.608642 0.420817 -1.060725 0.000703 0.010776 -0.000016 0.010799 0.020860 0.014330 0.010121 -0.023958 0.029393 -0.030482 -0.000931 0.031413 9.935141 15.514208 -1.386019 -1.062069 6.960626 1.819099 7.330588 -0.001969 125 C 4.533057 10.323212 4.716931 0.088898 26.950648 0.36675474E+03 0.83023452E+04 8.003964 6.535622 0.142268 2.061006 0.999330 26.651442 76.345344 0.619515 0.436747 -1.046670 0.022948 0.041236 0.032282 0.057177 -0.005025 -0.001573 -0.000529 -0.044702 0.042167 -0.029997 0.014048 0.015949 8.922781 12.860582 -0.720863 -0.683157 6.739807 1.964798 7.167953 -0.014748 126 C 0.897658 11.110534 5.616635 0.091445 34.551046 0.43121207E+03 0.10065291E+05 9.363012 6.987414 -0.062569 1.988022 0.999374 26.691270 75.187161 0.618013 0.424593 -1.064492 -0.016655 -0.001277 0.000083 0.016704 -0.004291 0.000073 0.011302 0.017021 -0.004831 -0.016825 0.005541 0.011284 11.524503 20.809351 0.149524 0.240684 7.518981 1.741201 6.245178 -0.034649 127 C 0.195143 12.132586 6.262076 -0.189770 33.110909 0.45858199E+03 0.10931987E+05 8.986661 7.157677 0.147659 2.015922 0.999626 30.023601 87.068855 0.613290 0.418946 -1.062015 0.002274 -0.005962 -0.005795 0.008619 0.019688 0.012586 0.008038 -0.035424 -0.009793 -0.027940 -0.004655 0.032595 10.267662 17.360155 -0.999370 -0.279954 6.962605 1.724502 6.480225 -0.004054 128 C 10.288628 12.132586 6.249037 0.078131 27.587472 0.36389151E+03 0.82154351E+04 8.092728 6.469987 0.194020 2.071818 0.999640 26.774567 76.413599 0.628900 0.431386 -1.050669 -0.015994 -0.043346 -0.030603 0.055419 -0.004659 -0.004788 0.002447 -0.055988 0.048060 -0.036786 0.014946 0.021839 9.201018 14.762593 -0.505766 0.100230 6.966016 1.738651 5.874445 -0.016594 129 C 10.282888 10.110488 4.951636 0.090813 26.699169 0.35074715E+03 0.78317562E+04 7.869755 6.317318 0.180315 2.070997 0.999590 26.315213 74.241671 0.642893 0.426680 -1.055495 -0.017965 0.040520 0.031214 0.054212 0.003479 0.001805 0.003045 -0.045343 0.037160 -0.029190 0.010764 0.018426 8.865779 14.159997 0.898733 0.550943 6.992238 1.602623 5.445104 -0.020336 130 C 0.193995 10.100708 4.971195 -0.187561 32.494598 0.44259916E+03 0.10439021E+05 8.828814 7.009980 0.155374 2.016955 0.999697 29.744932 85.299106 0.623739 0.416346 -1.065585 -0.000958 0.004147 0.006338 0.007634 -0.017163 -0.017280 0.017516 -0.032124 0.003032 -0.028185 -0.009635 0.037819 10.007864 16.978980 1.090453 0.939415 7.359093 1.521711 5.685519 -0.001955 131 C 7.390180 13.893058 5.745397 0.595368 23.834967 0.24106954E+03 0.49753162E+04 7.736114 5.568781 0.024662 2.072367 0.999453 22.489320 64.068090 0.615203 0.482402 -1.008331 -0.004010 -0.066650 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9.775455 7.269670 -0.092239 1.935940 0.999622 30.338984 89.757378 0.591496 0.432066 -1.048297 -0.002131 0.004781 0.030262 0.030711 -0.003096 -0.000640 0.007404 0.038837 0.049716 -0.029126 0.011158 0.017969 11.514475 5.018952 -0.384650 -0.067985 16.880884 2.365229 12.643588 -0.000584 135 C 7.403955 17.619391 5.584037 -0.151309 35.012647 0.43187530E+03 0.10143762E+05 9.291879 6.923447 0.156284 2.018741 0.999720 29.546980 85.100413 0.626539 0.416215 -1.063574 -0.008025 -0.010049 0.001492 0.012946 0.002174 -0.000231 -0.018679 -0.026099 0.006134 -0.014699 -0.011757 0.026456 10.904258 4.782284 -0.271504 -0.090666 14.477464 3.479996 13.453027 0.000501 136 C 7.453315 17.976375 6.918925 0.097100 33.435214 0.39149910E+03 0.89708404E+04 9.217346 6.713684 -0.252927 1.939794 0.999227 26.312395 74.807274 0.619129 0.431740 -1.054079 -0.008626 0.006519 -0.001284 0.010888 -0.001203 -0.001049 0.017606 -0.016420 -0.000187 -0.014000 -0.008262 0.022262 11.273491 4.668533 0.009477 0.120851 15.915514 4.306575 13.236428 -0.001135 137 C 7.463646 17.003225 7.924574 0.091627 32.607762 0.38797237E+03 0.88799423E+04 9.086520 6.704135 -0.208506 1.955271 0.999278 26.307785 75.027429 0.616000 0.434426 -1.051260 -0.009049 -0.001097 0.008432 0.012417 0.002180 -0.004682 0.016546 -0.022337 0.008910 -0.016743 -0.006513 0.023256 10.947557 4.595747 -0.115342 0.175532 15.745550 3.806450 12.501373 0.000285 138 C 7.509562 17.389551 9.262722 -0.147126 34.774581 0.44889858E+03 0.10674986E+05 9.344430 7.132550 0.064061 1.990186 0.999492 29.951829 87.576709 0.606058 0.424984 -1.055172 -0.019900 0.010252 -0.010970 0.024929 0.000874 -0.010851 -0.020189 -0.013040 0.013994 -0.020580 -0.006059 0.026639 10.803173 4.900498 0.017811 0.384579 15.232828 3.007720 12.276192 -0.001469 139 C 7.533668 18.724576 9.608260 -0.114384 33.974931 0.44507481E+03 0.10572255E+05 9.231192 7.125139 -0.005906 1.964954 0.999684 29.933551 87.767277 0.602818 0.427745 -1.052388 -0.016784 0.007888 -0.027718 0.033350 0.007262 -0.003066 0.009217 0.015391 0.065930 -0.023632 -0.000418 0.024051 10.593927 4.807483 0.277798 0.363106 16.024290 2.186369 10.950009 0.000644 140 C 7.529076 19.707506 8.620541 -0.014763 37.697553 0.45862441E+03 0.10866815E+05 9.831434 7.152032 -0.045586 1.986614 0.999230 27.706127 78.525529 0.618056 0.418247 -1.068955 -0.006103 -0.050388 0.010285 0.051788 0.010323 -0.002008 0.004820 0.026772 0.040217 -0.024326 0.010172 0.014155 12.286642 5.100779 0.615945 0.486701 19.056698 4.455633 12.702448 0.000260 141 C 7.492343 19.338296 7.290543 -0.190251 37.405573 0.49031845E+03 0.11949057E+05 9.910877 7.519813 -0.165036 1.904768 0.999019 31.395106 93.667210 0.581144 0.432481 -1.048023 -0.012162 -0.014564 0.000875 0.018994 -0.001217 -0.004184 -0.034662 0.031640 0.002574 -0.043610 0.015104 0.028506 11.867129 5.293144 0.392217 0.333661 17.207560 4.952692 13.100683 0.000594 142 C 7.494639 21.223468 9.000308 0.577411 23.044092 0.24685123E+03 0.51062125E+04 7.500191 5.581352 -0.152449 2.001809 0.999018 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0.081819 35.857456 0.44267176E+03 0.10409535E+05 9.595051 7.085254 -0.022619 1.999183 0.999415 26.933292 76.360279 0.612486 0.425266 -1.063174 0.014756 -0.001873 0.004307 0.015486 0.005106 0.001746 0.011425 0.008976 -0.030800 -0.017531 0.003443 0.014089 11.886470 20.634305 0.137127 -0.323758 7.095425 2.167449 7.929681 -0.026799 146 C 3.149838 14.122898 3.424420 -0.191590 32.611290 0.46420709E+03 0.11100997E+05 8.894564 7.217510 0.175289 2.024533 0.999620 30.083624 87.409633 0.608642 0.420818 -1.060724 0.000704 -0.010776 0.000017 0.010799 -0.020859 -0.014330 0.010120 -0.023958 0.029393 -0.030482 -0.000930 0.031412 9.935153 15.514235 1.386019 1.062068 6.960631 1.819100 7.330594 -0.001947 147 C 4.533057 14.127788 3.432569 0.088895 26.950701 0.36675561E+03 0.83023731E+04 8.003987 6.535640 0.142255 2.061001 0.999330 26.651490 76.345617 0.619512 0.436748 -1.046669 0.022947 -0.041235 -0.032282 0.057175 0.005025 0.001573 -0.000530 -0.044704 0.042169 -0.029997 0.014048 0.015950 8.922808 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0.11646171E+05 9.432645 7.458885 -0.167424 1.922440 0.997946 30.534239 90.826334 0.581756 0.434291 -1.047051 -0.007910 0.002924 0.002407 0.008770 -0.015076 0.009866 0.003997 -0.029340 0.024640 -0.028249 0.011317 0.016933 10.745945 16.201562 0.908640 -1.182827 7.297429 -2.490181 8.738844 -0.006055 211 C 9.028233 1.048948 5.587297 0.081820 35.857167 0.44266801E+03 0.10409423E+05 9.595003 7.085227 -0.022630 1.999182 0.999415 26.933161 76.359790 0.612487 0.425266 -1.063173 -0.014756 -0.001879 -0.004312 0.015487 -0.005105 0.001745 -0.011426 0.008972 -0.030803 -0.017532 0.003444 0.014088 11.886404 20.634169 -0.137108 -0.323768 7.095395 -2.167444 7.929647 -0.026862 212 C 8.329162 1.897398 4.725080 -0.191593 32.611082 0.46420322E+03 0.11100877E+05 8.894517 7.217471 0.175296 2.024536 0.999620 30.083486 87.409012 0.608644 0.420817 -1.060725 -0.000700 -0.010783 -0.000023 0.010806 0.020862 -0.014332 -0.010117 -0.023954 0.029392 -0.030484 -0.000928 0.031412 9.935103 15.514171 -1.386004 1.062059 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0.026456 10.904403 4.782333 -0.271510 0.090667 14.477653 -3.480058 13.453222 0.000493 224 C 4.025685 18.700125 6.918925 0.097092 33.435424 0.39150085E+03 0.89708963E+04 9.217402 6.713709 -0.252928 1.939792 0.999227 26.312499 74.807795 0.619126 0.431741 -1.054077 0.008619 -0.006517 -0.001283 0.010881 -0.001205 0.001049 -0.017607 -0.016422 -0.000189 -0.014002 -0.008262 0.022264 11.273574 4.668553 0.009475 -0.120851 15.915646 -4.306604 13.236523 -0.001139 225 C 4.015354 19.673275 7.924574 0.091622 32.607792 0.38797208E+03 0.88799391E+04 9.086545 6.704144 -0.208499 1.955274 0.999278 26.307799 75.027627 0.615998 0.434428 -1.051258 0.009041 0.001097 0.008431 0.012410 0.002179 0.004683 -0.016547 -0.022335 0.008913 -0.016743 -0.006514 0.023256 10.947594 4.595755 -0.115342 -0.175533 15.745617 -3.806445 12.501409 0.000262 226 C 3.969438 19.286949 9.262722 -0.147139 34.775006 0.44890460E+03 0.10675172E+05 9.344522 7.132609 0.064057 1.990181 0.999492 29.952082 87.577814 0.606054 0.424985 -1.055170 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0.11949321E+05 9.910983 7.519874 -0.165046 1.904758 0.999019 31.395541 93.668939 0.581141 0.432481 -1.048022 0.012157 0.014567 0.000876 0.018993 -0.001221 0.004181 0.034663 0.031636 0.002583 -0.043609 0.015102 0.028507 11.867273 5.293187 0.392219 -0.333666 17.207795 -4.952749 13.100836 0.000637 230 C 3.984361 15.453032 9.000308 0.577409 23.044053 0.24685046E+03 0.51061975E+04 7.500210 5.581360 -0.152486 2.001797 0.999018 22.727027 64.049387 0.625698 0.473236 -1.016889 0.007465 -0.048883 0.033475 0.059715 -0.011613 -0.023939 0.006488 0.178597 -0.088616 -0.075845 -0.033241 0.109086 9.036488 4.383668 0.923502 0.283181 13.415808 -1.644691 9.309987 0.001070 231 C 6.931020 24.226051 1.704875 0.097242 28.369240 0.37947747E+03 0.86994593E+04 8.416495 6.740840 -0.131773 1.974059 0.998091 27.119288 79.230179 0.595013 0.449028 -1.035190 -0.008124 -0.032577 0.027723 0.043541 -0.003036 -0.002345 0.011550 -0.053025 0.058445 -0.036480 0.006509 0.029970 9.535974 13.402408 -0.395250 -0.181696 7.229101 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3.178305 -0.187571 32.494691 0.44259929E+03 0.10439049E+05 8.828893 7.010018 0.155300 2.016934 0.999697 29.745012 85.300063 0.623731 0.416350 -1.065580 0.000957 0.004150 -0.006330 0.007629 0.017162 -0.017281 -0.017517 -0.032115 0.003040 -0.028182 -0.009636 0.037818 10.007967 16.979154 -1.090421 0.939396 7.359181 -1.521748 5.685565 -0.001992 241 C 4.088820 1.667558 2.404102 0.595367 23.834767 0.24106731E+03 0.49752576E+04 7.736079 5.568761 0.024646 2.072366 0.999452 22.489160 64.067513 0.615203 0.482403 -1.008331 0.004006 -0.066650 0.026027 0.071664 -0.000863 -0.000961 0.018039 0.144666 -0.081628 -0.066923 -0.019030 0.085953 9.399235 4.604629 0.326944 -0.045811 13.477742 -1.118098 10.115334 -0.001281 242 C 4.053235 3.435366 0.573725 -0.157140 37.847424 0.46904499E+03 0.11303326E+05 9.983899 7.353946 -0.058523 1.950239 0.999104 30.503486 90.466425 0.587837 0.432372 -1.048204 0.014506 0.011003 0.008593 0.020133 -0.002301 -0.006718 0.027847 0.053638 0.007198 -0.044569 0.014563 0.030007 12.021356 5.174227 0.392706 -0.042433 17.104303 -4.284854 13.785538 -0.004350 243 C 4.099151 3.071046 1.910243 -0.042601 38.989965 0.44195863E+03 0.10373905E+05 9.948558 6.962268 0.106736 2.032899 0.999321 27.591824 77.796328 0.634446 0.411293 -1.073607 0.008204 0.051025 -0.014351 0.053636 -0.004496 -0.004561 0.010437 -0.003375 0.026295 -0.009915 -0.006734 0.016649 12.471109 5.037478 0.500085 -0.119613 18.447805 -4.463039 13.928042 0.002420 244 C 4.111778 4.046640 2.878403 -0.131174 36.693293 0.45867494E+03 0.10992783E+05 9.775407 7.269634 -0.092246 1.935941 0.999622 30.338737 89.756509 0.591496 0.432067 -1.048296 0.002121 0.004779 -0.030260 0.030709 0.003095 -0.000641 -0.007405 0.038847 0.049701 -0.029129 0.011164 0.017965 11.514421 5.018930 0.384646 -0.067983 16.880821 -2.365207 12.643512 -0.000680 245 C 4.075045 5.393891 2.565463 -0.151326 35.013182 0.43188293E+03 0.10143988E+05 9.291966 6.923502 0.156288 2.018736 0.999720 29.547319 85.101633 0.626537 0.416214 -1.063574 0.008016 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0.10675165E+05 9.344514 7.132604 0.064060 1.990181 0.999492 29.952072 87.577715 0.606055 0.424985 -1.055171 0.019890 0.010252 0.010971 0.024921 -0.000873 -0.010851 0.020190 -0.013044 0.013992 -0.020581 -0.006059 0.026640 10.803278 4.900534 -0.017810 0.384582 15.232997 -3.007749 12.276303 -0.001585 249 C 3.945332 6.499076 14.840239 -0.114397 33.975229 0.44507904E+03 0.10572384E+05 9.231253 7.125177 -0.005913 1.964950 0.999684 29.933739 87.768057 0.602816 0.427745 -1.052387 0.016776 0.007889 0.027721 0.033348 -0.007262 -0.003065 -0.009219 0.015385 0.065943 -0.023632 -0.000423 0.024056 10.594005 4.807509 -0.277798 0.363108 16.024419 -2.186376 10.950087 0.000602 250 C 3.949924 7.482006 15.827959 -0.014778 37.697822 0.45862760E+03 0.10866910E+05 9.831478 7.152053 -0.045571 1.986616 0.999230 27.706252 78.525976 0.618056 0.418247 -1.068955 0.006097 -0.050390 -0.010285 0.051789 -0.010321 -0.002007 -0.004823 0.026762 0.040217 -0.024322 0.010167 0.014155 12.286708 5.100794 -0.615946 0.486702 19.056816 -4.455644 12.702515 0.000264 251 C 3.986657 7.112796 0.858957 -0.190262 37.406100 0.49032566E+03 0.11949282E+05 9.910960 7.519859 -0.165042 1.904760 0.999019 31.395511 93.668757 0.581143 0.432480 -1.048023 0.012157 -0.014567 -0.000877 0.018993 0.001221 -0.004181 0.034663 0.031635 0.002582 -0.043609 0.015102 0.028507 11.867242 5.293176 -0.392216 0.333664 17.207756 -4.952718 13.100794 0.000584 252 C 3.984361 8.997968 15.448192 0.577409 23.043987 0.24684971E+03 0.51061779E+04 7.500197 5.581353 -0.152487 2.001798 0.999018 22.726982 64.049227 0.625699 0.473236 -1.016889 0.007465 0.048883 -0.033475 0.059715 0.011614 0.023939 0.006488 0.178598 -0.088615 -0.075846 -0.033241 0.109087 9.036470 4.383661 -0.923499 -0.283181 13.415776 -1.644682 9.309971 0.001051 253 C 6.931020 12.450449 9.854375 0.097253 28.369023 0.37947407E+03 0.86993614E+04 8.416461 6.740817 -0.131784 1.974059 0.998091 27.119114 79.229565 0.595013 0.449029 -1.035190 -0.008123 0.032580 0.027718 0.043540 0.003035 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12.318414 10.036924 -0.189776 33.111144 0.45858568E+03 0.10932100E+05 8.986707 7.157709 0.147653 2.015917 0.999626 30.023761 87.069499 0.613288 0.418947 -1.062015 -0.002273 0.005959 0.005799 0.008620 0.019689 0.012586 0.008038 -0.035424 -0.009796 -0.027940 -0.004655 0.032595 10.267720 17.360266 -0.999378 -0.279957 6.962639 1.724511 6.480254 -0.004066 260 C 1.190372 12.318414 10.049963 0.078127 27.587569 0.36389280E+03 0.82154735E+04 8.092753 6.470003 0.194016 2.071815 0.999641 26.774632 76.413886 0.628898 0.431387 -1.050669 0.015993 0.043344 0.030606 0.055419 -0.004660 -0.004789 0.002445 -0.055988 0.048058 -0.036786 0.014948 0.021838 9.201052 14.762659 -0.505769 0.100228 6.966037 1.738655 5.874459 -0.016604 261 C 1.196112 14.340512 11.347364 0.090812 26.699104 0.35074584E+03 0.78317228E+04 7.869757 6.317316 0.180308 2.070996 0.999590 26.315154 74.241577 0.642891 0.426682 -1.055494 0.017965 -0.040519 -0.031213 0.054210 0.003480 0.001804 0.003042 -0.045343 0.037166 -0.029191 0.010768 0.018423 8.865787 14.160017 0.898738 0.550943 6.992241 1.602625 5.445104 -0.020286 262 C 11.285005 14.350292 11.327805 -0.187567 32.494733 0.44260111E+03 0.10439085E+05 8.828852 7.010005 0.155352 2.016947 0.999697 29.745030 85.299614 0.623736 0.416347 -1.065584 0.000958 -0.004147 -0.006334 0.007632 -0.017161 -0.017281 0.017517 -0.032121 0.003034 -0.028184 -0.009635 0.037818 10.007912 16.979068 1.090454 0.939414 7.359128 1.521722 5.685540 -0.001887 263 C 4.088820 10.557942 10.553602 0.595368 23.834905 0.24106865E+03 0.49752936E+04 7.736104 5.568773 0.024656 2.072366 0.999453 22.489286 64.067984 0.615203 0.482402 -1.008331 0.004009 0.066650 0.026028 0.071664 0.000861 -0.000962 -0.018042 0.144666 -0.081618 -0.066927 -0.019025 0.085952 9.399271 4.604641 -0.326947 -0.045811 13.477804 1.118113 10.115370 -0.001222 264 C 4.053235 8.790135 8.723225 -0.157134 37.847531 0.46904665E+03 0.11303379E+05 9.983919 7.353960 -0.058540 1.950233 0.999104 30.503581 90.466838 0.587836 0.432372 -1.048204 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0.10143854E+05 9.291927 6.923476 0.156275 2.018736 0.999720 29.547116 85.100994 0.626536 0.416215 -1.063573 0.008020 0.010049 -0.001491 0.012944 0.002172 -0.000230 -0.018678 -0.026101 0.006143 -0.014700 -0.011756 0.026456 10.904320 4.782303 -0.271506 -0.090665 14.477566 3.480006 13.453091 0.000444 268 C 4.025685 6.474625 9.380074 0.097093 33.435271 0.39149927E+03 0.89708452E+04 9.217355 6.713683 -0.252921 1.939795 0.999227 26.312417 74.807338 0.619130 0.431740 -1.054079 0.008621 -0.006517 0.001283 0.010884 -0.001203 -0.001048 0.017606 -0.016418 -0.000188 -0.014001 -0.008260 0.022261 11.273512 4.668533 0.009477 0.120852 15.915586 4.306557 13.236417 -0.001172 269 C 4.015354 7.447775 8.374426 0.091625 32.607804 0.38797206E+03 0.88799346E+04 9.086530 6.704132 -0.208510 1.955270 0.999278 26.307803 75.027513 0.616000 0.434426 -1.051260 0.009044 0.001096 -0.008431 0.012413 0.002181 -0.004682 0.016547 -0.022336 0.008909 -0.016743 -0.006514 0.023257 10.947578 4.595748 -0.115341 0.175533 15.745603 3.806442 12.501383 0.000259 270 C 3.969438 7.061449 7.036278 -0.147139 34.774995 0.44890466E+03 0.10675167E+05 9.344490 7.132587 0.064074 1.990184 0.999492 29.952105 87.577654 0.606058 0.424983 -1.055172 0.019892 -0.010253 0.010971 0.024924 0.000876 -0.010849 -0.020190 -0.013045 0.013996 -0.020579 -0.006062 0.026641 10.803248 4.900523 0.017812 0.384582 15.232940 3.007738 12.276280 -0.001523 271 C 3.945332 5.726424 6.690739 -0.114389 33.974956 0.44507481E+03 0.10572254E+05 9.231196 7.125138 -0.005903 1.964955 0.999684 29.933558 87.767275 0.602819 0.427745 -1.052388 0.016774 -0.007890 0.027720 0.033347 0.007264 -0.003063 0.009220 0.015395 0.065924 -0.023635 -0.000415 0.024050 10.593936 4.807482 0.277799 0.363106 16.024311 2.186360 10.950014 0.000588 272 C 3.949924 4.743494 7.678459 -0.014771 37.697487 0.45862323E+03 0.10866779E+05 9.831427 7.152024 -0.045573 1.986618 0.999230 27.706081 78.525361 0.618057 0.418247 -1.068954 0.006094 0.050389 -0.010286 0.051788 0.010323 -0.002006 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-0.191591 32.611177 0.46420531E+03 0.11100939E+05 8.894532 7.217488 0.175300 2.024536 0.999620 30.083556 87.409280 0.608644 0.420817 -1.060725 -0.000701 0.010778 -0.000018 0.010801 -0.020860 -0.014330 0.010120 -0.023958 0.029390 -0.030482 -0.000931 0.031413 9.935115 15.514169 1.386010 1.062063 6.960607 1.819095 7.330568 -0.001969 279 C 6.945943 10.323212 12.866431 0.088896 26.950601 0.36675397E+03 0.83023229E+04 8.003952 6.535613 0.142265 2.061005 0.999330 26.651416 76.345228 0.619516 0.436746 -1.046670 -0.022950 0.041237 0.032281 0.057177 0.005026 0.001572 -0.000529 -0.044703 0.042165 -0.029997 0.014047 0.015949 8.922768 12.860562 0.720869 0.683159 6.739798 1.964798 7.167943 -0.014750 280 C 10.581342 11.110534 13.766135 0.091439 34.551079 0.43121302E+03 0.10065319E+05 9.363015 6.987420 -0.062569 1.988022 0.999374 26.691300 75.187251 0.618013 0.424593 -1.064492 0.016654 -0.001275 0.000081 0.016703 0.004291 -0.000073 0.011303 0.017022 -0.004835 -0.016825 0.005540 0.011285 11.524501 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0.008909 -0.016743 -0.006514 0.023257 10.947581 4.595750 0.115340 -0.175533 15.745602 3.806448 12.501390 0.000287 292 C 3.969438 17.389551 1.113222 -0.147138 34.775006 0.44890479E+03 0.10675171E+05 9.344493 7.132590 0.064077 1.990185 0.999492 29.952110 87.577686 0.606058 0.424983 -1.055172 0.019892 0.010253 -0.010972 0.024924 -0.000876 0.010849 -0.020191 -0.013045 0.013997 -0.020579 -0.006063 0.026641 10.803251 4.900525 -0.017812 -0.384583 15.232948 3.007734 12.276280 -0.001462 293 C 3.945332 18.724576 1.458760 -0.114389 33.975066 0.44507637E+03 0.10572303E+05 9.231222 7.125156 -0.005909 1.964953 0.999684 29.933613 87.767560 0.602817 0.427745 -1.052387 0.016773 0.007890 -0.027720 0.033347 -0.007264 0.003063 0.009220 0.015395 0.065924 -0.023635 -0.000415 0.024050 10.593966 4.807494 -0.277800 -0.363107 16.024358 2.186360 10.950046 0.000648 294 C 3.949924 19.707506 0.471041 -0.014769 37.697605 0.45862432E+03 0.10866817E+05 9.831461 7.152041 -0.045578 1.986616 0.999230 27.706127 78.525650 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0.997042 26.817998 69.625531 0.727227 0.361695 -1.135633 -0.000242 -0.008834 0.018790 0.020764 0.003857 -0.016267 -0.052590 0.062969 -0.168575 -0.089579 0.025136 0.064443 8.824107 5.427561 -1.484395 0.578577 12.308419 -2.964294 8.736341 0.012022 344 O 4.109482 21.301711 2.118870 -0.571063 42.533948 0.63357637E+03 0.15886107E+05 9.816714 7.856662 0.045289 2.061542 0.995190 28.334450 76.330707 0.668620 0.365349 -1.132798 -0.012285 -0.013780 -0.017290 0.025293 0.007245 0.000952 0.021020 0.025954 0.158410 -0.045426 -0.012030 0.057456 11.666079 6.488991 -0.266388 0.308409 11.870197 4.933959 16.639051 0.047792 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 32.008209 The total net atomic charge of the unit cell is -0.000002 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= 109328 The rms potential error without charges in kcal/mol is= 3.55405 The rms potential error with partial charges in kcal/mol is= 0.60559 The RRMSE value at monopole order= 0.17040 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.61430 The RRMSE value at monopole order with cloud penetration is= 0.17284 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.33876 The RRMSE value at dipole order= 0.09532 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.32748 The RRMSE value at dipole order with cloud penetration= 0.09214 ****************************************************** 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.