340 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.562300 0.000000 0.000000 }, { 0.000000 24.330200 0.000000 }, { 0.000000 -0.662278 24.602188 }] Co 9.160779 5.134843 4.502692 0.632286 Co 7.306840 23.824062 5.452583 0.627216 Co 5.266150 18.473277 4.434544 0.626223 Co 7.817850 7.642102 24.177554 0.617998 Co 2.580578 23.261886 8.910666 0.625745 Co 4.379629 6.699118 7.798402 0.632077 Co 2.525690 12.340099 6.848511 0.627218 Co 0.485000 17.690884 7.866550 0.626241 Co 3.036700 3.529581 12.725728 0.617957 Co 7.361728 12.902275 3.390428 0.625736 Co 0.401521 18.533079 20.099496 0.631938 Co 2.255460 -0.156140 19.149605 0.627176 Co 4.296150 5.194645 20.167644 0.626253 Co 1.744450 16.025820 0.424634 0.617887 Co 6.981722 0.406036 15.691522 0.625744 Co 5.182671 16.968804 16.803786 0.631870 Co 7.036610 11.327823 17.753677 0.627215 Co 9.077300 5.977038 16.735638 0.626223 Co 6.525600 20.138341 11.876460 0.617928 Co 2.200572 10.765647 21.211760 0.625742 H 6.332155 4.994503 5.983252 0.072344 H 6.827482 8.635382 7.208441 0.107853 H 8.787754 7.992995 5.855321 0.099972 H 8.429167 2.415502 5.983252 0.074362 H 7.771281 0.776043 2.534025 0.110343 H 8.427255 3.057557 2.196975 0.101681 H 5.310901 22.937761 7.710326 0.075201 H 2.853390 1.478452 6.718858 0.102564 H 4.886335 1.680455 5.360817 0.106451 H 0.655974 -0.076098 6.622909 0.081774 H -0.017212 21.353256 9.179076 0.101054 H 7.526486 21.649286 7.853018 0.110434 H 5.366363 21.498877 5.215664 0.074252 H 7.724426 19.701230 2.671798 0.106387 H 8.526703 21.999057 2.994086 0.110175 H 7.993127 18.822186 5.771673 0.079680 H 7.533180 15.519333 7.806274 0.111955 H 5.555696 15.840157 6.462995 0.112729 H 6.728991 6.150868 21.684369 0.076931 H 4.579385 8.304427 -0.019682 0.113735 H 3.053242 6.602768 22.973523 0.111692 H 0.257226 9.723998 23.347476 0.082631 H 1.414264 7.691844 20.205777 0.104669 H 9.218057 6.418371 21.327637 0.109674 H 7.595335 7.025827 2.467599 0.078632 H 1.529012 5.390478 1.938652 0.113023 H 0.911287 5.941618 24.486558 0.107382 H 8.184373 10.099909 2.152691 0.074504 H 6.171508 12.939261 0.344431 0.113450 H 6.286256 10.324853 23.531993 0.097751 H 1.551005 6.839458 6.317842 0.072344 H 2.046332 3.198579 5.092653 0.107847 H 4.006604 3.840966 6.445773 0.099974 H 3.648017 9.418459 6.317842 0.074354 H 2.990131 11.057918 9.767069 0.110363 H 3.646105 8.776404 10.104119 0.101685 H 0.529751 13.226400 4.590768 0.075200 H 7.634540 10.355509 5.582236 0.102564 H 0.105185 10.153506 6.940277 0.106459 H 5.437124 11.910059 5.678185 0.081776 H 4.763938 14.810905 3.122018 0.101052 H 2.745336 14.514875 4.448076 0.110434 H 0.585213 14.665284 7.085430 0.074251 H 2.943276 16.462931 9.629296 0.106391 H 3.745553 14.165104 9.307008 0.110184 H 3.211977 17.341975 6.529421 0.079681 H 2.752030 20.644828 4.494820 0.111949 H 0.774546 20.324004 5.838099 0.112729 H 1.947841 5.020815 15.218913 0.076927 H 9.360535 3.529534 12.320776 0.113735 H 7.834392 4.568915 13.929759 0.111692 H 5.038376 1.447685 13.555806 0.082633 H 6.195414 3.479839 16.697505 0.104666 H 4.436907 4.753312 15.575645 0.109673 H 2.814185 4.808134 9.833495 0.078621 H 6.310162 6.443483 10.362442 0.113015 H 5.692437 5.230065 12.416724 0.107374 H 3.403223 1.734052 10.148403 0.074505 H 1.390358 23.224900 11.956663 0.113450 H 1.505106 0.846830 13.371289 0.097749 H 3.230145 18.673419 18.618936 0.072314 H 2.734818 15.032540 17.393747 0.107799 H 0.774546 15.674927 18.746867 0.099943 H 1.133133 21.252420 18.618936 0.074352 H 1.791019 22.891879 22.068163 0.110280 H 1.135045 20.610365 22.405213 0.101644 H 4.251399 0.730161 16.891862 0.075182 H 6.708910 22.189470 17.883330 0.102584 H 4.675965 21.987467 19.241371 0.106474 H 8.906326 23.744020 17.979279 0.081796 H 0.017212 2.314666 15.423112 0.101036 H 2.035814 2.018636 16.749170 0.110423 H 4.195937 2.169045 19.386524 0.074253 H 1.837874 3.966692 21.930390 0.106354 H 1.035597 1.668865 21.608102 0.110159 H 1.569173 4.845736 18.830515 0.079683 H 2.029120 8.148589 16.795914 0.111956 H 4.006604 7.827765 18.139193 0.112738 H 2.833309 17.517054 2.917819 0.076920 H 4.982915 16.025773 0.019682 0.113753 H 6.509058 17.065154 1.628665 0.111694 H 9.305074 13.943924 1.254712 0.082628 H 8.148036 15.976078 4.396411 0.104657 H 0.344243 17.249551 3.274551 0.109673 H 1.966965 16.642095 22.134589 0.078615 H 8.033288 18.277444 22.663536 0.112999 H 8.651013 17.726304 0.115630 0.107340 H 1.377927 13.568013 22.449497 0.074528 H 3.390792 10.728661 24.257757 0.113409 H 3.276044 13.343069 1.070195 0.097721 H 8.011295 16.828464 18.284346 0.072315 H 7.515968 20.469343 19.509535 0.107798 H 5.555696 19.826956 18.156415 0.099944 H 5.914283 14.249463 18.284346 0.074339 H 6.572169 12.610004 14.835119 0.110286 H 5.916195 14.891518 14.498069 0.101635 H 9.032549 10.441522 20.011420 0.075178 H 1.927760 13.312413 19.019952 0.102583 H 9.457115 13.514416 17.661911 0.106473 H 4.125176 11.757863 18.924003 0.081795 H 4.798362 8.857017 21.480170 0.101031 H 6.816964 9.153047 20.154112 0.110420 H 8.977087 9.002638 17.516758 0.074249 H 6.619024 7.204991 14.972892 0.106358 H 5.816747 9.502818 15.295180 0.110164 H 6.350323 6.325947 18.072767 0.079685 H 6.810270 3.023094 20.107368 0.111952 H 8.787754 3.343918 18.764089 0.112738 H 7.614459 18.647107 9.383275 0.076918 H 0.201765 20.138388 12.281412 0.113753 H 1.727908 19.099007 10.672429 0.111693 H 4.523924 22.220237 11.046382 0.082626 H 3.366886 20.188083 7.904683 0.104653 H 5.125393 18.914610 9.026543 0.109668 H 6.748115 18.859788 14.768693 0.078600 H 3.252138 17.224439 14.239746 0.112982 H 3.869863 18.437857 12.185464 0.107331 H 6.159077 21.933870 14.453785 0.074526 H 8.171942 0.443022 12.645525 0.113410 H 8.057194 22.821092 11.230899 0.097719 C 6.718472 5.824989 6.133325 0.132641 C 6.968048 7.809152 6.809886 -0.076506 C 8.057194 7.452565 6.047218 -0.085992 C 8.338326 2.286859 5.068051 0.111274 C 7.980696 1.380750 3.208125 -0.082831 C 8.342151 2.645889 3.028529 -0.061815 C 4.941797 23.674391 7.279787 0.121165 C 3.592556 0.915364 6.758221 -0.081773 C 4.721864 1.018750 5.990633 -0.074284 C 0.240970 23.569806 7.097731 0.115027 C 9.432253 21.982156 8.502516 -0.058213 C 8.315376 22.133408 7.764451 -0.070930 C 6.052936 21.330193 4.612910 0.118140 C 7.334284 20.340878 3.222887 -0.080287 C 7.785625 21.620545 3.407403 -0.066331 C 7.632628 18.036714 6.118564 0.121945 C 7.385921 16.233108 7.230583 -0.070007 C 6.292950 16.406389 6.487597 -0.065948 C 5.996518 6.394860 22.201014 0.128161 C 4.828005 7.203369 23.800157 -0.069043 C 3.979829 6.646183 22.897256 -0.069532 C 0.327031 9.057671 22.702899 0.114074 C 0.964836 7.950846 20.978286 -0.066406 C -0.008606 7.243112 21.600721 -0.083258 C 8.401437 6.773458 2.081345 0.138343 C 0.742991 5.868758 1.795960 -0.081025 C 0.407354 6.553706 0.664259 -0.076983 C 7.683308 10.571706 1.527796 0.130467 C 6.578862 12.130668 0.556009 -0.081602 C 6.669704 10.392159 24.375848 -0.055049 C 1.937322 6.008972 6.167769 0.132645 C 2.186898 4.024809 5.491208 -0.076529 C 3.276044 4.381396 6.253876 -0.085978 C 3.557176 9.547102 7.233043 0.111257 C 3.199546 10.453211 9.092969 -0.082852 C 3.561001 9.188072 9.272565 -0.061818 C 0.160647 12.489770 5.021307 0.121163 C 8.373706 10.918597 5.542873 -0.081777 C 9.503014 10.815211 6.310461 -0.074280 C 5.022120 12.594355 5.203363 0.115027 C 4.651103 14.182005 3.798578 -0.058217 C 3.534226 14.030753 4.536643 -0.070935 C 1.271786 14.833968 7.688184 0.118146 C 2.553134 15.823283 9.078207 -0.080287 C 3.004475 14.543616 8.893691 -0.066324 C 2.851478 18.127447 6.182530 0.121948 C 2.604771 19.931053 5.070511 -0.070005 C 1.511800 19.757772 5.813497 -0.065952 C 1.215368 4.776823 14.702268 0.128157 C 0.046855 3.968314 13.103125 -0.069046 C 8.760979 4.525500 14.006026 -0.069535 C 5.108181 2.114012 14.200383 0.114073 C 5.745986 3.220837 15.924996 -0.066407 C 4.772544 3.928571 15.302561 -0.083254 C 3.620287 5.060503 10.219749 0.138327 C 5.524141 5.965203 10.505134 -0.081036 C 5.188504 5.280255 11.636835 -0.077007 C 2.902158 1.262255 10.773298 0.130469 C 1.797712 -0.296707 11.745085 -0.081606 C 1.888554 0.779524 12.527434 -0.055047 C 2.843828 17.842933 18.468863 0.132596 C 2.594252 15.858770 17.792302 -0.076589 C 1.505106 16.215357 18.554970 -0.086046 C 1.223974 21.381063 19.534137 0.111269 C 1.581604 22.287172 21.394063 -0.082921 C 1.220149 21.022033 21.573659 -0.061836 C 4.620503 -0.006469 17.322401 0.121119 C 5.969744 22.752558 17.843967 -0.081747 C 4.840436 22.649172 18.611555 -0.074230 C 9.321330 0.098116 17.504457 0.115064 C 0.130047 1.685766 16.099672 -0.058265 C 1.246924 1.534514 16.837737 -0.070954 C 3.509364 2.337729 19.989278 0.118137 C 2.228016 3.327044 21.379301 -0.080360 C 1.776675 2.047377 21.194785 -0.066323 C 1.929672 5.631208 18.483624 0.121945 C 2.176379 7.434814 17.371605 -0.069999 C 3.269350 7.261533 18.114591 -0.065944 C 3.565782 17.273062 2.401174 0.128138 C 4.734295 16.464553 0.802031 -0.069017 C 5.582471 17.021739 1.704932 -0.069546 C 9.235269 14.610251 1.899289 0.114069 C 8.597464 15.717076 3.623902 -0.066441 C 0.008606 16.424810 3.001467 -0.083245 C 1.160863 16.894464 22.520843 0.138318 C 8.819309 17.799164 22.806228 -0.081032 C 9.154946 17.114216 23.937929 -0.077093 C 1.878992 13.096216 23.074392 0.130496 C 2.983438 11.537254 24.046179 -0.081666 C 2.892596 13.275763 0.226340 -0.055086 C 7.624978 17.658950 18.434419 0.132597 C 7.375402 19.643113 19.110980 -0.076593 C 6.286256 19.286526 18.348312 -0.086044 C 6.005124 14.120820 17.369145 0.111270 C 6.362754 13.214711 15.509219 -0.082931 C 6.001299 14.479850 15.329623 -0.061837 C 9.401653 11.178152 19.580881 0.121119 C 1.188594 12.749325 19.059315 -0.081746 C 0.059286 12.852711 18.291727 -0.074229 C 4.540180 11.073567 19.398825 0.115065 C 4.911197 9.485917 20.803610 -0.058265 C 6.028074 9.637169 20.065545 -0.070956 C 8.290514 8.833954 16.914004 0.118138 C 7.009166 7.844639 15.523981 -0.080355 C 6.557825 9.124306 15.708497 -0.066323 C 6.710822 5.540475 18.419658 0.121944 C 6.957529 3.736869 19.531677 -0.070000 C 8.050500 3.910150 18.788691 -0.065943 C 8.346932 18.891099 9.899920 0.128138 C 9.515445 19.699608 11.499063 -0.069018 C 0.801321 19.142422 10.596162 -0.069543 C 4.454119 21.553910 10.401805 0.114069 C 3.816314 20.447085 8.677192 -0.066443 C 4.789756 19.739351 9.299627 -0.083240 C 5.942013 18.607419 14.382439 0.138312 C 4.038159 17.702719 14.097054 -0.081034 C 4.373796 18.387667 12.965353 -0.077105 C 6.660142 22.405667 13.828890 0.130500 C 7.764588 -0.365571 12.857103 -0.081663 C 7.673746 22.888398 12.074754 -0.055087 N 7.880291 6.172088 5.621600 -0.289136 N 6.146646 6.749000 6.876312 -0.282213 N 8.564952 3.249648 4.189753 -0.283206 N 7.967308 1.116217 4.539104 -0.288269 N 5.567171 -0.006730 6.305541 -0.287546 N 3.739816 -0.163018 7.592235 -0.285926 N 8.557302 23.140918 6.851709 -0.300503 N 0.823314 22.900402 8.103961 -0.291252 N 6.979523 22.239086 4.290622 -0.288482 N 6.202108 20.162068 3.990475 -0.286045 N 6.439253 17.569379 5.764293 -0.300927 N 8.268521 17.275336 7.016544 -0.299947 N 4.739076 6.149128 21.839362 -0.294503 N 6.112222 7.013637 23.364698 -0.292576 N 9.151121 7.955315 22.710280 -0.290045 N 1.179988 9.114551 21.674528 -0.291469 N 8.760023 7.151200 0.883219 -0.292327 N 9.268737 6.012596 2.689019 -0.290974 N 7.379227 10.077830 0.351811 -0.286904 N 7.221449 11.801388 1.761517 -0.303128 N 3.099141 5.661873 6.679494 -0.289095 N 1.365496 5.084961 5.424782 -0.282252 N 3.783802 8.584313 8.111341 -0.283183 N 3.186158 10.717744 7.761990 -0.288284 N 0.786021 11.840691 5.995553 -0.287546 N 8.520966 11.996979 4.708859 -0.285929 N 3.776152 13.023243 5.449385 -0.300503 N 5.604464 13.263759 4.197133 -0.291255 N 2.198373 13.925075 8.010472 -0.288480 N 1.420958 16.002093 8.310619 -0.286049 N 1.658103 18.594782 6.536801 -0.300931 N 3.487371 18.888825 5.284550 -0.299944 N 9.520226 5.022555 15.063920 -0.294504 N 1.331072 4.158046 13.538584 -0.292567 N 4.369971 3.216368 14.193002 -0.290033 N 5.961138 2.057132 15.228754 -0.291472 N 3.978873 4.682761 11.417875 -0.292333 N 4.487587 5.821365 9.612075 -0.290956 N 2.598077 1.756131 11.949283 -0.286891 N 2.440299 0.032573 10.539577 -0.303133 N 1.682009 17.495834 18.980588 -0.289106 N 3.415654 16.918922 17.725876 -0.282211 N 0.997348 20.418274 20.412435 -0.283130 N 1.594992 22.551705 20.063084 -0.288323 N 3.995129 23.674652 18.296647 -0.287540 N 5.822484 23.830940 17.009953 -0.285950 N 1.004998 0.527004 17.750479 -0.300485 N 8.738986 0.767520 16.498227 -0.291265 N 2.582777 1.428836 20.311566 -0.288446 N 3.360192 3.505854 20.611713 -0.286077 N 3.123047 6.098543 18.837895 -0.300936 N 1.293779 6.392586 17.585644 -0.299948 N 4.823224 17.518794 2.762826 -0.294530 N 3.450078 16.654285 1.237490 -0.292544 N 0.411179 15.712607 1.891908 -0.289999 N 8.382312 14.553371 2.927660 -0.291498 N 0.802277 16.516722 23.718969 -0.292367 N 0.293563 17.655326 21.913169 -0.290908 N 2.183073 13.590092 24.250377 -0.286876 N 2.340851 11.866534 22.840671 -0.303139 N 6.463159 18.006049 17.922694 -0.289090 N 8.196804 18.582961 19.177406 -0.282225 N 5.778498 15.083609 16.490847 -0.283122 N 6.376142 12.950178 16.840198 -0.288331 N 8.776279 11.827231 18.606635 -0.287545 N 1.041334 11.670943 19.893329 -0.285952 N 5.786148 10.644679 19.152803 -0.300489 N 3.957836 10.404163 20.405055 -0.291266 N 7.363927 9.742847 16.591716 -0.288451 N 8.141342 7.665829 16.291569 -0.286071 N 7.904197 5.073140 18.065387 -0.300928 N 6.074929 4.779097 19.317638 -0.299957 N 0.042074 18.645367 9.538268 -0.294535 N 8.231228 19.509876 11.063604 -0.292547 N 5.192329 20.451554 10.409186 -0.290003 N 3.601162 21.610790 9.373434 -0.291500 N 5.583427 18.985161 13.184313 -0.292378 N 5.074713 17.846557 14.990113 -0.290901 N 6.964223 21.911791 12.652905 -0.286881 N 7.122001 23.635349 14.062611 -0.303139 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 Co 9.160779 5.134843 4.502692 0.632286 135.378595 0.27397766E+04 0.94251821E+05 19.185438 15.396663 1.001987 2.134157 0.994848 51.341908 137.690455 0.548734 0.324466 -1.226479 0.013395 0.001199 -0.010042 0.016784 -0.005544 -0.010723 0.022379 -0.024288 -0.025872 -0.024549 -0.007671 0.032220 22.735800 21.175036 -1.333743 1.625401 23.614352 -2.990032 23.418012 2.787540 2 Co 7.306840 23.824062 5.452583 0.627216 137.398198 0.27685381E+04 0.95621265E+05 19.443661 15.510838 0.934512 2.109333 0.995216 51.811139 139.850791 0.544190 0.325875 -1.223472 -0.004255 -0.006674 -0.006673 0.010352 0.010589 -0.015258 -0.021504 -0.024718 0.012281 -0.023100 -0.012377 0.035476 23.516921 22.022787 -1.056425 0.200263 30.665259 -1.868208 17.862716 2.777141 3 Co 5.266150 18.473277 4.434544 0.626223 135.195939 0.28047975E+04 0.97232233E+05 19.209343 15.606294 0.945304 2.111293 0.995366 51.993702 140.806319 0.542585 0.325634 -1.223158 0.006273 -0.014835 -0.005389 0.016984 0.004956 -0.024128 -0.009544 0.023142 -0.085953 -0.039047 0.002093 0.036954 23.144272 26.066734 2.878664 3.473289 21.215565 5.255225 22.150517 2.773204 4 Co 7.817850 7.642102 24.177554 0.617998 135.166138 0.27705094E+04 0.95657962E+05 19.162564 15.479552 0.955311 2.114922 0.995441 51.843031 139.682847 0.546961 0.324331 -1.225546 0.001086 -0.003920 -0.001537 0.004348 -0.008230 -0.014860 0.009082 0.007653 -0.013351 -0.015694 -0.006843 0.022537 22.760526 24.638381 -1.812708 3.893091 20.626458 -1.496664 23.016741 2.771666 5 Co 2.580578 23.261886 8.910666 0.625745 131.996750 0.27663774E+04 0.95557365E+05 18.856239 15.477590 0.925812 2.107665 0.995405 51.848795 140.100924 0.546043 0.324733 -1.224170 -0.012301 -0.010821 0.010560 0.019492 0.004271 -0.015659 -0.018387 0.005351 0.001892 -0.022426 -0.004012 0.026438 22.076050 26.059684 -0.520671 -0.171886 18.900116 3.125109 21.268352 2.766900 6 Co 4.379629 6.699118 7.798402 0.632077 135.394585 0.27401912E+04 0.94270252E+05 19.187348 15.398187 1.001857 2.134080 0.994850 51.344897 137.704378 0.548684 0.324481 -1.226457 0.013393 -0.001190 0.010045 0.016783 0.005549 0.010721 0.022377 -0.024285 -0.025856 -0.024542 -0.007677 0.032219 22.738077 21.177015 1.333830 -1.625545 23.616769 -2.990528 23.420446 2.787141 7 Co 2.525690 12.340099 6.848511 0.627218 137.399175 0.27685504E+04 0.95621800E+05 19.443762 15.510867 0.934505 2.109330 0.995216 51.811258 139.851214 0.544190 0.325875 -1.223472 -0.004255 0.006670 0.006671 0.010348 -0.010591 0.015257 -0.021503 -0.024721 0.012287 -0.023100 -0.012377 0.035477 23.517108 22.022918 1.056360 -0.200250 30.665612 -1.868286 17.862794 2.777157 8 Co 0.485000 17.690884 7.866550 0.626241 135.194668 0.28047651E+04 0.97230742E+05 19.209154 15.606147 0.945326 2.111302 0.995366 51.993520 140.805156 0.542591 0.325631 -1.223161 0.006272 0.014831 0.005386 0.016980 -0.004956 0.024126 -0.009544 0.023139 -0.085941 -0.039043 0.002092 0.036951 23.144031 26.066463 -2.878599 -3.473241 21.215317 5.255151 22.150313 2.773224 9 Co 3.036700 3.529581 12.725728 0.617957 135.168771 0.27705804E+04 0.95661093E+05 19.162850 15.479789 0.955231 2.114895 0.995442 51.843573 139.685136 0.546954 0.324333 -1.225544 0.001081 0.003929 0.001530 0.004353 0.008226 0.014871 0.009085 0.007647 -0.013353 -0.015706 -0.006838 0.022544 22.760864 24.638742 1.812782 -3.893213 20.626733 -1.496776 23.017116 2.771546 10 Co 7.361728 12.902275 3.390428 0.625736 131.997871 0.27664038E+04 0.95558543E+05 18.856366 15.477680 0.925818 2.107664 0.995405 51.849006 140.101881 0.546040 0.324734 -1.224169 -0.012300 0.010822 -0.010560 0.019492 -0.004271 0.015658 -0.018386 0.005355 0.001892 -0.022425 -0.004012 0.026436 22.076217 26.059902 0.520673 0.171886 18.900264 3.125123 21.268486 2.766938 11 Co 0.401521 18.533079 20.099496 0.631938 135.406582 0.27404840E+04 0.94283297E+05 19.188781 15.399264 1.001783 2.134033 0.994850 51.346995 137.714342 0.548649 0.324492 -1.226441 -0.013397 -0.001205 0.010039 0.016784 -0.005545 -0.010718 0.022380 -0.024301 -0.025856 -0.024543 -0.007680 0.032223 22.739831 21.178914 -1.334105 1.625741 23.618454 -2.990499 23.422126 2.786905 12 Co 2.255460 -0.156140 19.149605 0.627176 137.401558 0.27686118E+04 0.95624584E+05 19.444083 15.511129 0.934479 2.109317 0.995216 51.811615 139.853301 0.544180 0.325879 -1.223467 0.004256 0.006640 0.006677 0.010334 0.010592 -0.015244 -0.021491 -0.024742 0.012341 -0.023096 -0.012371 0.035467 23.517543 22.022996 -1.056283 0.200111 30.666420 -1.868683 17.863213 2.777026 13 Co 4.296150 5.194645 20.167644 0.626253 135.194656 0.28047548E+04 0.97230285E+05 19.209140 15.606097 0.945323 2.111304 0.995366 51.993468 140.804877 0.542593 0.325630 -1.223162 -0.006276 0.014830 0.005379 0.016978 0.004961 -0.024126 -0.009539 0.023128 -0.085942 -0.039041 0.002093 0.036948 23.144061 26.066511 2.878862 3.473223 21.215535 5.255085 22.150136 2.773215 14 Co 1.744450 16.025820 0.424634 0.617887 135.174948 0.27707304E+04 0.95667811E+05 19.163601 15.480348 0.955214 2.114874 0.995442 51.844647 139.690307 0.546936 0.324338 -1.225535 -0.001080 0.003935 0.001510 0.004351 -0.008220 -0.014893 0.009085 0.007677 -0.013382 -0.015729 -0.006834 0.022563 22.761805 24.639632 -1.813141 3.893474 20.627752 -1.497064 23.018030 2.771427 15 Co 6.981722 0.406036 15.691522 0.625744 131.996613 0.27663719E+04 0.95557133E+05 18.856234 15.477586 0.925809 2.107663 0.995405 51.848729 140.100755 0.546042 0.324734 -1.224170 0.012309 0.010794 -0.010555 0.019479 0.004247 -0.015662 -0.018397 0.005346 0.001836 -0.022450 -0.003980 0.026430 22.076051 26.059777 -0.520630 -0.172009 18.899993 3.125088 21.268382 2.766902 16 Co 5.182671 16.968804 16.803786 0.631870 135.411481 0.27406202E+04 0.94289284E+05 19.189308 15.399718 1.001686 2.133994 0.994851 51.348056 137.718744 0.548636 0.324495 -1.226436 -0.013398 0.001207 -0.010039 0.016785 0.005541 0.010718 0.022382 -0.024296 -0.025865 -0.024547 -0.007675 0.032222 22.740414 21.179489 1.334170 -1.625786 23.619006 -2.990611 23.422747 2.786740 17 Co 7.036610 11.327823 17.753677 0.627215 137.398008 0.27685219E+04 0.95620551E+05 19.443657 15.510791 0.934496 2.109331 0.995216 51.810969 139.850162 0.544191 0.325875 -1.223472 0.004255 -0.006642 -0.006677 0.010334 -0.010589 0.015242 -0.021491 -0.024730 0.012348 -0.023090 -0.012372 0.035462 23.517019 22.022529 1.056248 -0.200116 30.665727 -1.868561 17.862803 2.777097 18 Co 9.077300 5.977038 16.735638 0.626223 135.195900 0.28047924E+04 0.97232020E+05 19.209349 15.606281 0.945282 2.111288 0.995366 51.993650 140.806181 0.542585 0.325634 -1.223158 -0.006274 -0.014829 -0.005379 0.016976 -0.004962 0.024127 -0.009540 0.023129 -0.085940 -0.039042 0.002092 0.036950 23.144300 26.066771 -2.878863 -3.473261 21.215721 5.255167 22.150409 2.773172 19 Co 6.525600 20.138341 11.876460 0.617928 135.170621 0.27706235E+04 0.95663064E+05 19.163120 15.479986 0.955238 2.114891 0.995442 51.843809 139.686641 0.546946 0.324336 -1.225539 -0.001079 -0.003941 -0.001507 0.004355 0.008218 0.014897 0.009090 0.007670 -0.013377 -0.015734 -0.006831 0.022565 22.761199 24.638946 1.813067 -3.893333 20.627205 -1.496993 23.017445 2.771521 20 Co 2.200572 10.765647 21.211760 0.625742 131.996758 0.27663753E+04 0.95557277E+05 18.856241 15.477589 0.925828 2.107668 0.995405 51.848776 140.100874 0.546043 0.324733 -1.224170 0.012308 -0.010794 0.010558 0.019481 -0.004247 0.015661 -0.018396 0.005348 0.001833 -0.022449 -0.003980 0.026429 22.076058 26.059757 0.520635 0.172014 18.900041 3.125124 21.268375 2.766951 21 H 6.332155 4.994503 5.983252 0.072344 1.345887 0.97295011E+01 0.10018223E+03 1.993967 1.807663 -1.167637 2.304009 0.995100 3.840909 10.967674 0.472314 1.259434 -0.712651 -0.022459 -0.044238 -0.008676 0.050366 0.011139 -0.011589 0.010616 -0.011263 -0.033384 -0.024716 0.006234 0.018482 2.065231 1.961689 0.565999 -0.025039 2.724623 0.151351 1.509381 0.000147 22 H 6.827482 8.635382 7.208441 0.107853 1.335084 0.97600466E+01 0.10044769E+03 1.996081 1.826798 -1.002207 2.401912 0.997648 3.579276 10.175726 0.464149 1.282214 -0.710367 -0.004137 0.042014 0.018524 0.046102 0.008436 -0.013323 0.012118 -0.017259 -0.038812 -0.027088 0.006820 0.020268 2.049284 1.708886 -0.145017 -0.197410 2.723437 0.354439 1.715529 0.000507 23 H 8.787754 7.992995 5.855321 0.099972 1.240389 0.87891684E+01 0.88770995E+02 1.930218 1.750912 -1.198567 2.300058 0.995074 3.795560 10.950985 0.463629 1.308013 -0.701631 0.033203 0.025722 -0.006581 0.042513 0.005004 -0.013267 0.014246 -0.001428 -0.042492 -0.027125 0.011792 0.015334 2.029398 2.347644 0.581979 -0.238706 2.208007 -0.185330 1.532543 0.000594 24 H 8.429167 2.415502 5.983252 0.074362 1.501764 0.11628153E+02 0.12375756E+03 2.078844 1.934455 -1.014878 2.380278 0.998140 3.670783 10.263761 0.476878 1.206806 -0.728627 0.005369 0.007560 0.051944 0.052765 0.009878 0.002962 0.001817 -0.029779 0.062684 -0.028424 0.006943 0.021481 2.097874 1.680950 0.034960 0.139320 1.808496 0.054906 2.804176 0.000308 25 H 7.771281 0.776043 2.534025 0.110343 1.353790 0.97621430E+01 0.99285286E+02 1.932816 1.767939 -0.859050 2.469429 0.999131 3.374310 9.172505 0.501586 1.200662 -0.730785 -0.009813 -0.025094 -0.035630 0.044671 0.010612 0.003549 0.001387 -0.033756 0.070622 -0.031873 0.007830 0.024043 1.971295 1.506835 0.233289 0.181155 2.255928 0.556797 2.151123 0.000401 26 H 8.427255 3.057557 2.196975 0.101681 1.427740 0.10162695E+02 0.10474107E+03 2.021238 1.813967 -1.001272 2.397139 0.997637 3.523023 9.742801 0.489459 1.214175 -0.726394 0.001570 0.015474 -0.041899 0.044693 0.008487 0.005692 0.000689 -0.033795 0.074817 -0.031888 0.006237 0.025651 2.150748 1.515024 0.147207 -0.155484 2.130523 -0.769515 2.806698 0.000483 27 H 5.310901 22.937761 7.710326 0.075201 1.220272 0.89079963E+01 0.90812543E+02 1.947791 1.788921 -1.266756 2.256633 0.993979 4.027189 11.902621 0.445971 1.347205 -0.692339 0.022927 -0.039555 0.024432 0.051838 -0.014104 -0.003830 -0.014820 -0.000638 -0.011555 -0.022354 0.002829 0.019525 2.017069 1.888554 -0.457173 0.151908 2.358830 -0.496280 1.803823 0.000101 28 H 2.853390 1.478452 6.718858 0.102564 1.251006 0.88293376E+01 0.89185241E+02 1.936013 1.750964 -1.166295 2.315721 0.995488 3.758860 10.808685 0.465676 1.302140 -0.703155 -0.032019 0.025575 -0.003709 0.041147 -0.006563 -0.009237 -0.019895 0.010029 -0.011761 -0.027074 0.010200 0.016873 2.035809 2.361442 -0.648957 0.049891 2.252725 -0.152068 1.493259 0.000277 29 H 4.886335 1.680455 5.360817 0.106451 1.323632 0.95790425E+01 0.98133622E+02 1.986505 1.811051 -0.943926 2.429264 0.998137 3.557731 10.094346 0.465629 1.284017 -0.710052 0.005813 0.034811 -0.030111 0.046392 -0.010290 -0.010669 -0.019363 -0.003663 -0.019216 -0.028206 0.008438 0.019768 2.069796 1.713079 0.111929 -0.241712 2.433464 -0.678694 2.062845 0.000519 30 H 0.655974 -0.076098 6.622909 0.081774 1.348917 0.99142360E+01 0.10264495E+03 2.001326 1.829394 -1.246237 2.272490 0.993854 3.853045 11.060415 0.467349 1.265862 -0.711194 0.024930 0.037045 -0.026100 0.051721 0.011792 0.003803 -0.014949 0.003667 -0.007128 -0.021502 0.004600 0.016902 2.060655 2.007115 0.482602 -0.217515 2.348181 -0.548156 1.826669 -0.000065 31 H -0.017212 21.353256 9.179076 0.101054 1.053784 0.75681797E+01 0.74730848E+02 1.818730 1.689377 -1.481403 2.165664 0.992148 4.062759 12.163978 0.438636 1.414142 -0.677976 0.000380 -0.030088 0.027883 0.041023 0.010275 0.000588 -0.014270 0.007047 -0.017621 -0.019764 0.002474 0.017290 1.853058 1.512773 -0.084914 0.077432 2.022504 -0.547128 2.023895 0.000516 32 H 7.526486 21.649286 7.853018 0.110434 1.031490 0.72737108E+01 0.70360833E+02 1.737738 1.617391 -1.008510 2.399525 0.997227 3.618192 10.355547 0.469489 1.348669 -0.693403 -0.035725 -0.023267 0.009296 0.043635 0.008343 0.003280 -0.017457 0.012056 -0.012802 -0.023674 0.007997 0.015677 1.807003 2.341275 0.400614 -0.034762 1.653333 -0.032780 1.426402 0.000306 33 H 5.366363 21.498877 5.215664 0.074252 1.282388 0.94080463E+01 0.96779442E+02 1.976996 1.812332 -1.270578 2.253142 0.994139 3.995435 11.683998 0.454794 1.309204 -0.700548 -0.039863 0.009047 0.031279 0.051471 0.002668 -0.015554 0.007521 0.004263 -0.019971 -0.020100 0.003696 0.016404 2.052358 2.341947 -0.159320 -0.665910 1.744833 0.297501 2.070294 0.000074 34 H 7.724426 19.701230 2.671798 0.106387 1.171719 0.81585734E+01 0.80512980E+02 1.838592 1.673549 -0.933725 2.430353 0.998454 3.532986 9.926335 0.482126 1.287343 -0.707663 0.021088 -0.027022 -0.027546 0.043974 0.007919 -0.022123 0.010462 -0.001203 -0.026634 -0.030397 0.009899 0.020498 1.936537 1.650601 -0.326747 -0.307913 2.192887 0.598975 1.966124 0.000513 35 H 8.526703 21.999057 2.994086 0.110175 1.274773 0.91918899E+01 0.92012998E+02 1.850518 1.710867 -0.821419 2.487478 0.999475 3.302132 8.881226 0.512392 1.194150 -0.732387 0.036546 0.015501 -0.021709 0.045245 0.004982 -0.023016 0.009679 -0.000751 -0.025860 -0.029560 0.007796 0.021764 1.885875 2.138096 0.385532 -0.407411 1.799919 -0.203465 1.719611 0.000533 36 H 7.993127 18.822186 5.771673 0.079680 1.108892 0.81906315E+01 0.81938884E+02 1.840564 1.727145 -1.248907 2.269194 0.994171 3.974489 11.717600 0.448293 1.365751 -0.688513 0.021122 0.043392 -0.018036 0.051520 0.010197 0.007572 -0.010469 -0.007522 -0.032641 -0.020952 0.003798 0.017154 1.869528 1.759139 0.362485 -0.076501 2.269614 -0.256063 1.579831 0.000129 37 H 7.533180 15.519333 7.806274 0.111955 1.251216 0.93084422E+01 0.93662051E+02 1.842066 1.734171 -0.844464 2.479091 0.999224 3.325041 9.025106 0.502437 1.211541 -0.728277 0.003105 -0.037213 0.025989 0.045496 0.011897 0.009533 -0.017707 -0.008040 -0.027238 -0.027545 0.006363 0.021182 1.842399 1.623841 -0.169342 0.141284 2.072177 -0.430222 1.831179 0.000375 38 H 5.555696 15.840157 6.462995 0.112729 1.056367 0.73055823E+01 0.70784394E+02 1.771420 1.624684 -1.026103 2.394485 0.996871 3.617319 10.379664 0.466562 1.354923 -0.692230 -0.031169 -0.031863 -0.000227 0.044574 0.009045 0.009497 -0.015992 -0.006557 -0.043046 -0.027262 0.007671 0.019590 1.865063 2.325854 0.582565 0.086231 1.854070 0.123881 1.415266 0.000313 39 H 6.728991 6.150868 21.684369 0.076931 1.285753 0.94068349E+01 0.96762625E+02 1.983927 1.815480 -1.252826 2.264661 0.994467 3.956142 11.568347 0.453181 1.313925 -0.699926 0.041751 -0.013169 -0.026743 0.051301 -0.003515 -0.006264 0.008968 0.030541 0.000652 -0.019477 0.000753 0.018724 2.063897 2.510629 -0.221204 -0.540998 1.643735 0.315460 2.037329 0.000180 40 H 4.579385 8.304427 -0.019682 0.113735 1.254236 0.91045761E+01 0.91265046E+02 1.855298 1.721262 -0.831876 2.484339 0.999346 3.339969 9.100540 0.500721 1.220297 -0.725692 -0.016143 0.023258 0.037021 0.046605 -0.002621 -0.005548 0.019446 0.030093 0.015159 -0.028763 0.007991 0.020772 1.904483 1.621338 -0.093762 -0.209827 1.747166 0.483396 2.344944 0.000570 41 H 3.053242 6.602768 22.973523 0.111692 1.028862 0.70133874E+01 0.67183868E+02 1.732936 1.585633 -0.980457 2.414226 0.997815 3.562908 10.126286 0.475620 1.344339 -0.694410 -0.043144 0.001065 0.008394 0.043966 -0.000025 -0.009503 0.016266 0.026055 0.005264 -0.024847 0.004431 0.020416 1.818154 2.625548 0.079643 -0.096976 1.400979 0.013367 1.427933 0.000311 42 H 0.257226 9.723998 23.347476 0.082631 1.280755 0.95064212E+01 0.97815126E+02 1.964876 1.815290 -1.273017 2.258711 0.994577 3.882808 11.268880 0.457942 1.299889 -0.703456 -0.004432 0.039388 0.037389 0.054488 0.004518 -0.009539 0.017232 -0.020519 0.011077 -0.021982 -0.001713 0.023696 2.034815 1.639290 -0.007986 -0.161870 2.234934 0.701152 2.230220 0.000124 43 H 1.414264 7.691844 20.205777 0.104669 1.061694 0.73602854E+01 0.72214711E+02 1.835461 1.670946 -1.451862 2.182778 0.992287 4.018251 12.014588 0.438848 1.422530 -0.676590 0.020179 -0.014547 -0.034824 0.042796 0.009812 -0.010457 0.012481 -0.008965 0.007485 -0.022145 0.006789 0.015356 1.942482 1.823957 -0.241912 -0.559493 1.637932 0.447342 2.365559 0.000375 44 H 9.218057 6.418371 21.327637 0.109674 1.122827 0.79886239E+01 0.78585152E+02 1.800511 1.667181 -0.938286 2.432309 0.998194 3.536231 9.987200 0.477213 1.304743 -0.703828 -0.014705 -0.038292 -0.017443 0.044573 0.012363 -0.013179 0.012735 -0.008711 0.010105 -0.026032 0.010199 0.015834 1.867887 1.745107 0.373790 0.118297 2.265581 0.365602 1.592974 0.000348 45 H 7.595335 7.025827 2.467599 0.078632 1.431454 0.10794492E+02 0.11300971E+03 2.026476 1.872173 -0.995330 2.390632 0.997487 3.630328 10.138102 0.480476 1.217646 -0.725446 -0.046218 0.013281 0.021296 0.052593 -0.014259 -0.011498 -0.008255 0.027530 0.003158 -0.026000 0.003674 0.022326 2.050623 2.481221 -0.344643 -0.481379 1.712250 0.052169 1.958400 0.000486 46 H 1.529012 5.390478 1.938652 0.113023 1.382473 0.10239683E+02 0.10587588E+03 2.000865 1.843143 -0.874070 2.464615 0.999011 3.430961 9.545301 0.476138 1.244121 -0.721014 0.041616 -0.021582 0.003233 0.046991 -0.017593 -0.009846 -0.010496 0.029440 0.014123 -0.030643 0.008564 0.022079 2.041285 2.458452 -0.561215 0.214730 1.905092 -0.243074 1.760311 0.000465 47 H 0.911287 5.941618 24.486558 0.107382 1.112857 0.75599243E+01 0.73550266E+02 1.802225 1.627779 -1.014999 2.392834 0.997567 3.605847 10.218486 0.478999 1.314331 -0.700623 0.027748 -0.000400 -0.035244 0.044858 -0.013478 -0.010762 -0.007445 0.023386 0.013084 -0.024567 0.005126 0.019441 1.908306 1.816324 0.041231 -0.617551 1.432143 -0.186264 2.476452 0.000380 48 H 8.184373 10.099909 2.152691 0.074504 1.407839 0.10557675E+02 0.11033060E+03 2.015331 1.856211 -1.221843 2.280191 0.994466 3.789893 10.703973 0.478918 1.223820 -0.721827 0.031132 -0.025584 0.034414 0.052991 -0.014692 0.015030 -0.000975 -0.006112 0.017219 -0.022678 0.001797 0.020880 2.060279 1.871205 -0.389201 0.533836 2.003492 -0.400867 2.306139 -0.000094 49 H 6.171508 12.939261 0.344431 0.113450 1.193210 0.86637693E+01 0.86401508E+02 1.828124 1.702402 -0.993898 2.406219 0.998027 3.495653 9.728662 0.489602 1.254437 -0.715481 -0.018991 0.036718 -0.015047 0.043992 -0.011089 0.012918 -0.000965 -0.027767 0.033952 -0.027157 0.008434 0.018723 1.862163 1.795946 -0.486010 0.113220 2.317551 -0.061251 1.472992 0.000408 50 H 6.286256 10.324853 23.531993 0.097751 1.206618 0.86244987E+01 0.86671096E+02 1.894710 1.733619 -1.190804 2.304351 0.995397 3.766063 10.828064 0.466403 1.306786 -0.702005 -0.020115 0.001060 -0.035325 0.040664 -0.013673 0.014618 -0.001149 -0.022120 0.008635 -0.025075 0.004862 0.020213 1.980361 1.779232 0.046288 0.555313 1.532273 0.240018 2.629579 0.000617 51 H 1.551005 6.839458 6.317842 0.072344 1.345873 0.97293791E+01 0.10018065E+03 1.993955 1.807652 -1.167635 2.304012 0.995100 3.840884 10.967584 0.472315 1.259436 -0.712651 -0.022455 0.044240 0.008679 0.050366 -0.011138 0.011588 0.010617 -0.011264 -0.033383 -0.024715 0.006233 0.018482 2.065218 1.961675 -0.565994 0.025038 2.724606 0.151350 1.509373 0.000152 52 H 2.046332 3.198579 5.092653 0.107847 1.335133 0.97605229E+01 0.10045416E+03 1.996158 1.826864 -1.002236 2.401895 0.997647 3.579376 10.176204 0.464131 1.282244 -0.710361 -0.004135 -0.042016 -0.018523 0.046103 -0.008437 0.013325 0.012118 -0.017260 -0.038818 -0.027090 0.006821 0.020269 2.049364 1.708949 0.145023 0.197421 2.723554 0.354456 1.715589 0.000508 53 H 4.006604 3.840966 6.445773 0.099974 1.240369 0.87889963E+01 0.88768837E+02 1.930201 1.750897 -1.198540 2.300073 0.995074 3.795524 10.950861 0.463630 1.308016 -0.701631 0.033203 -0.025719 0.006583 0.042512 -0.005003 0.013267 0.014246 -0.001427 -0.042492 -0.027125 0.011792 0.015334 2.029379 2.347625 -0.581972 0.238704 2.207982 -0.185328 1.532531 0.000588 54 H 3.648017 9.418459 6.317842 0.074354 1.501771 0.11628237E+02 0.12375850E+03 2.078835 1.934450 -1.014894 2.380266 0.998140 3.670807 10.263782 0.476884 1.206792 -0.728631 0.005370 -0.007561 -0.051942 0.052764 -0.009879 -0.002963 0.001817 -0.029781 0.062683 -0.028426 0.006945 0.021481 2.097864 1.680945 -0.034960 -0.139317 1.808492 0.054902 2.804154 0.000334 55 H 2.990131 11.057918 9.767069 0.110363 1.353490 0.97594331E+01 0.99248617E+02 1.932308 1.767520 -0.859062 2.469415 0.999131 3.374066 9.170751 0.501731 1.200426 -0.730837 -0.009814 0.025093 0.035630 0.044670 -0.010613 -0.003553 0.001388 -0.033752 0.070631 -0.031874 0.007827 0.024046 1.970761 1.506501 -0.233186 -0.181077 2.255269 0.556556 2.150514 0.000372 56 H 3.646105 8.776404 10.104119 0.101685 1.427726 0.10162519E+02 0.10473796E+03 2.021147 1.813891 -1.001299 2.397120 0.997637 3.522999 9.742416 0.489498 1.214094 -0.726412 0.001570 -0.015475 0.041896 0.044690 -0.008488 -0.005693 0.000690 -0.033796 0.074814 -0.031889 0.006238 0.025651 2.150648 1.514967 -0.147194 0.155472 2.130415 -0.769459 2.806560 0.000463 57 H 0.529751 13.226400 4.590768 0.075200 1.220275 0.89080252E+01 0.90812920E+02 1.947795 1.788925 -1.266759 2.256630 0.993979 4.027199 11.902660 0.445970 1.347206 -0.692339 0.022927 0.039554 -0.024433 0.051838 0.014104 0.003830 -0.014820 -0.000638 -0.011554 -0.022354 0.002829 0.019525 2.017074 1.888558 0.457174 -0.151908 2.358836 -0.496281 1.803826 0.000111 58 H 7.634540 10.355509 5.582236 0.102564 1.251017 0.88294391E+01 0.89186503E+02 1.936022 1.750972 -1.166303 2.315716 0.995488 3.758881 10.808752 0.465676 1.302137 -0.703156 -0.032019 -0.025575 0.003709 0.041146 0.006563 0.009238 -0.019895 0.010029 -0.011762 -0.027074 0.010201 0.016874 2.035818 2.361453 0.648959 -0.049891 2.252736 -0.152069 1.493265 0.000286 59 H 0.105185 10.153506 6.940277 0.106459 1.323643 0.95791230E+01 0.98134421E+02 1.986493 1.811041 -0.943931 2.429260 0.998137 3.557727 10.094255 0.465638 1.283991 -0.710058 0.005814 -0.034810 0.030111 0.046392 0.010290 0.010668 -0.019363 -0.003663 -0.019213 -0.028205 0.008437 0.019768 2.069783 1.713069 -0.111929 0.241710 2.433449 -0.678688 2.062832 0.000519 60 H 5.437124 11.910059 5.678185 0.081776 1.348931 0.99143677E+01 0.10264662E+03 2.001336 1.829402 -1.246249 2.272483 0.993854 3.853069 11.060491 0.467349 1.265857 -0.711195 0.024930 -0.037045 0.026099 0.051720 -0.011792 -0.003803 -0.014949 0.003668 -0.007130 -0.021502 0.004600 0.016902 2.060666 2.007126 -0.482606 0.217517 2.348195 -0.548160 1.826678 -0.000055 61 H 4.763938 14.810905 3.122018 0.101052 1.053781 0.75681568E+01 0.74730582E+02 1.818729 1.689376 -1.481398 2.165666 0.992148 4.062758 12.163980 0.438636 1.414145 -0.677976 0.000380 0.030087 -0.027884 0.041023 -0.010275 -0.000588 -0.014270 0.007047 -0.017621 -0.019764 0.002474 0.017290 1.853057 1.512772 0.084914 -0.077432 2.022504 -0.547128 2.023894 0.000521 62 H 2.745336 14.514875 4.448076 0.110434 1.031498 0.72737825E+01 0.70361697E+02 1.737745 1.617398 -1.008514 2.399521 0.997227 3.618212 10.355615 0.469489 1.348667 -0.693404 -0.035725 0.023266 -0.009297 0.043635 -0.008343 -0.003280 -0.017457 0.012056 -0.012801 -0.023674 0.007997 0.015677 1.807012 2.341287 -0.400617 0.034762 1.653341 -0.032780 1.426408 0.000315 63 H 0.585213 14.665284 7.085430 0.074251 1.282386 0.94080244E+01 0.96779056E+02 1.976986 1.812323 -1.270585 2.253140 0.994138 3.995421 11.683906 0.454799 1.309194 -0.700550 -0.039863 -0.009047 -0.031279 0.051471 -0.002667 0.015553 0.007521 0.004264 -0.019971 -0.020099 0.003696 0.016404 2.052347 2.341933 0.159320 0.665906 1.744825 0.297500 2.070284 0.000077 64 H 2.943276 16.462931 9.629296 0.106391 1.171724 0.81586147E+01 0.80513440E+02 1.838591 1.673548 -0.933724 2.430352 0.998454 3.532990 9.926329 0.482128 1.287335 -0.707665 0.021088 0.027022 0.027546 0.043974 -0.007919 0.022123 0.010463 -0.001203 -0.026634 -0.030397 0.009899 0.020498 1.936537 1.650601 0.326749 0.307915 2.192885 0.598976 1.966125 0.000501 65 H 3.745553 14.165104 9.307008 0.110184 1.274728 0.91914600E+01 0.92007055E+02 1.850420 1.710784 -0.821414 2.487480 0.999475 3.302067 8.880794 0.512427 1.194091 -0.732400 0.036546 -0.015502 0.021708 0.045245 -0.004983 0.023016 0.009679 -0.000751 -0.025859 -0.029560 0.007796 0.021764 1.885773 2.137973 -0.385499 0.407375 1.799822 -0.203448 1.719524 0.000520 66 H 3.211977 17.341975 6.529421 0.079681 1.108887 0.81905819E+01 0.81938274E+02 1.840559 1.727141 -1.248905 2.269196 0.994171 3.974477 11.717561 0.448293 1.365753 -0.688513 0.021122 -0.043393 0.018034 0.051520 -0.010197 -0.007572 -0.010469 -0.007522 -0.032641 -0.020952 0.003798 0.017154 1.869524 1.759135 -0.362484 0.076501 2.269608 -0.256062 1.579827 0.000130 67 H 2.752030 20.644828 4.494820 0.111949 1.251229 0.93085774E+01 0.93663911E+02 1.842094 1.734195 -0.844470 2.479089 0.999224 3.325067 9.025251 0.502427 1.211557 -0.728273 0.003105 0.037212 -0.025990 0.045496 -0.011897 -0.009533 -0.017706 -0.008039 -0.027239 -0.027544 0.006363 0.021181 1.842428 1.623864 0.169347 -0.141288 2.072211 -0.430233 1.831207 0.000383 68 H 0.774546 20.324004 5.838099 0.112729 1.056375 0.73056454E+01 0.70785152E+02 1.771426 1.624690 -1.026104 2.394483 0.996871 3.617335 10.379718 0.466561 1.354921 -0.692231 -0.031169 0.031862 0.000227 0.044573 -0.009045 -0.009498 -0.015992 -0.006558 -0.043046 -0.027262 0.007672 0.019591 1.865070 2.325864 -0.582568 -0.086232 1.854076 0.123882 1.415271 0.000310 69 H 1.947841 5.020815 15.218913 0.076927 1.285752 0.94068253E+01 0.96762481E+02 1.983926 1.815479 -1.252820 2.264664 0.994467 3.956135 11.568316 0.453181 1.313925 -0.699927 0.041751 0.013170 0.026744 0.051301 0.003515 0.006264 0.008968 0.030541 0.000652 -0.019477 0.000753 0.018724 2.063897 2.510628 0.221205 0.540999 1.643734 0.315461 2.037329 0.000171 70 H 9.360535 3.529534 12.320776 0.113735 1.254251 0.91047219E+01 0.91266989E+02 1.855324 1.721284 -0.831877 2.484338 0.999346 3.339992 9.100665 0.500713 1.220309 -0.725689 -0.016143 -0.023257 -0.037021 0.046605 0.002621 0.005547 0.019446 0.030093 0.015157 -0.028763 0.007992 0.020771 1.904510 1.621359 0.093764 0.209831 1.747189 0.483407 2.344983 0.000539 71 H 7.834392 4.568915 13.929759 0.111692 1.028853 0.70133178E+01 0.67183028E+02 1.732926 1.585625 -0.980445 2.414232 0.997815 3.562891 10.126221 0.475621 1.344339 -0.694410 -0.043144 -0.001064 -0.008395 0.043966 0.000024 0.009502 0.016265 0.026055 0.005264 -0.024847 0.004432 0.020415 1.818143 2.625530 -0.079642 0.096976 1.400972 0.013366 1.427927 0.000300 72 H 5.038376 1.447685 13.555806 0.082633 1.280755 0.95064256E+01 0.97815176E+02 1.964875 1.815290 -1.273013 2.258713 0.994577 3.882807 11.268875 0.457943 1.299888 -0.703456 -0.004432 -0.039387 -0.037389 0.054488 -0.004518 0.009539 0.017232 -0.020519 0.011077 -0.021982 -0.001713 0.023696 2.034814 1.639290 0.007986 0.161870 2.234932 0.701151 2.230219 0.000106 73 H 6.195414 3.479839 16.697505 0.104666 1.061689 0.73602414E+01 0.72214175E+02 1.835456 1.670942 -1.451861 2.182780 0.992287 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0.10239627E+02 0.10587493E+03 2.000839 1.843122 -0.874076 2.464609 0.999011 3.430965 9.545226 0.476148 1.244100 -0.721019 0.041614 0.021583 -0.003235 0.046989 0.017594 0.009846 -0.010497 0.029438 0.014124 -0.030644 0.008565 0.022079 2.041257 2.458411 0.561200 -0.214726 1.905067 -0.243070 1.760293 0.000440 77 H 5.692437 5.230065 12.416724 0.107374 1.112899 0.75602766E+01 0.73554610E+02 1.802273 1.627819 -1.015033 2.392811 0.997567 3.605948 10.218863 0.478992 1.314334 -0.700622 0.027748 0.000401 0.035243 0.044858 0.013479 0.010762 -0.007446 0.023389 0.013085 -0.024570 0.005127 0.019443 1.908359 1.816373 -0.041232 0.617574 1.432177 -0.186272 2.476527 0.000368 78 H 3.403223 1.734052 10.148403 0.074505 1.407818 0.10557480E+02 0.11032810E+03 2.015317 1.856199 -1.221836 2.280198 0.994466 3.789858 10.703867 0.478917 1.223827 -0.721826 0.031132 0.025585 -0.034414 0.052992 0.014691 -0.015030 -0.000975 -0.006110 0.017219 -0.022677 0.001797 0.020880 2.060264 1.871193 0.389197 -0.533831 2.003477 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0.67180820E+02 1.732901 1.585602 -0.980439 2.414239 0.997815 3.562837 10.126007 0.475626 1.344335 -0.694411 0.043145 0.001062 0.008400 0.043968 0.000026 0.009501 0.016263 0.026058 0.005268 -0.024845 0.004431 0.020415 1.818117 2.625491 -0.079638 0.096982 1.400951 0.013364 1.427909 0.000297 132 H 4.523924 22.220237 11.046382 0.082626 1.280756 0.95064210E+01 0.97814977E+02 1.964867 1.815283 -1.272996 2.258718 0.994578 3.882788 11.268759 0.457947 1.299878 -0.703459 0.004432 0.039381 0.037395 0.054487 -0.004519 0.009538 0.017231 -0.020519 0.011082 -0.021982 -0.001713 0.023695 2.034805 1.639283 0.007988 0.161871 2.234923 0.701147 2.230210 0.000105 133 H 3.366886 20.188083 7.904683 0.104653 1.061748 0.73607479E+01 0.72220433E+02 1.835525 1.670999 -1.451924 2.182740 0.992287 4.018403 12.015168 0.438840 1.422532 -0.676589 -0.020180 -0.014551 -0.034822 0.042796 -0.009813 0.010458 0.012483 -0.008968 0.007485 -0.022147 0.006789 0.015358 1.942555 1.824021 0.241925 0.559524 1.637987 0.447368 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0.91360816E+04 8.565373 6.620853 0.202765 2.028649 0.999884 29.502590 85.708412 0.638093 0.415586 -1.058453 -0.050810 -0.056297 0.009937 0.076484 0.020132 -0.016754 0.028967 -0.079555 -0.077153 -0.054381 -0.010030 0.064412 9.511120 9.893212 0.650255 -3.163985 12.029598 1.485004 6.610551 0.007792 143 C 8.057194 7.452565 6.047218 -0.085992 32.682758 0.42474203E+03 0.10000935E+05 9.020031 6.947245 0.096105 1.994445 0.999403 30.087353 88.665980 0.610463 0.426119 -1.050344 -0.002026 -0.076211 -0.029251 0.081657 0.035008 -0.022812 0.013255 -0.021387 -0.140479 -0.061214 0.001109 0.060106 10.148596 12.207562 2.448778 -3.404446 11.558355 0.409177 6.679871 0.004887 144 C 8.338326 2.286859 5.068051 0.111274 25.452155 0.30939396E+03 0.67291536E+04 7.533754 5.863045 0.459683 2.145127 0.999575 26.523141 75.085740 0.675914 0.416645 -1.056419 -0.007204 -0.010273 -0.070969 0.072069 -0.007091 0.004531 0.012184 0.037387 0.127591 -0.043173 -0.001378 0.044551 8.542238 4.801275 2.013679 0.133394 11.122274 -1.251714 9.703164 0.006283 145 C 7.980696 1.380750 3.208125 -0.082831 30.438974 0.38059304E+03 0.87046752E+04 8.479550 6.499578 0.208370 2.030815 0.999871 29.277218 84.582375 0.643389 0.416237 -1.058246 -0.006221 -0.025105 0.076469 0.080725 0.021036 0.010736 0.022288 -0.057269 0.194597 -0.068049 -0.005436 0.073485 9.521802 5.009651 2.519468 0.196268 13.227888 -0.046460 10.327868 0.005810 146 C 8.342151 2.645889 3.028529 -0.061815 30.114458 0.36559299E+03 0.82914703E+04 8.462052 6.381116 0.143632 2.014529 0.999821 28.985670 83.833208 0.646615 0.417664 -1.055619 0.013027 0.039638 0.067265 0.079154 0.010586 0.007462 -0.009119 -0.028755 0.205218 -0.052879 -0.016804 0.069683 9.783459 4.880005 2.255204 -0.471084 12.697782 -3.096403 11.772588 0.005662 147 C 4.941797 23.674391 7.279787 0.121165 25.796814 0.32017245E+03 0.70364090E+04 7.708126 6.026575 0.291844 2.094099 0.999864 26.696862 76.430506 0.655165 0.425391 -1.049011 -0.021411 0.058411 -0.027902 0.068182 -0.013499 0.034814 0.004535 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15.302561 -0.083254 30.084039 0.40989833E+03 0.95281789E+04 8.372234 6.719039 0.395368 2.091485 0.999707 29.352674 84.842550 0.637974 0.413018 -1.062775 -0.034485 -0.032731 -0.068010 0.082982 -0.028500 0.020692 0.046828 -0.049782 0.013130 -0.065180 0.002911 0.062269 9.337981 8.823747 -2.520666 1.948189 10.245196 2.311134 8.945000 0.006410 195 C 3.620287 5.060503 10.219749 0.138327 24.471108 0.28588936E+03 0.61017780E+04 7.350317 5.643746 0.345480 2.116246 0.999640 25.914383 72.886405 0.686878 0.417800 -1.054745 0.053678 0.018697 0.026598 0.062757 -0.007913 0.021297 0.033154 0.018036 -0.105279 -0.058899 0.025152 0.033747 8.376812 8.120691 2.173497 0.950193 6.630526 -2.837598 10.379218 0.008618 196 C 5.524141 5.965203 10.505134 -0.081036 30.760057 0.40106223E+03 0.92843198E+04 8.525831 6.653261 0.211720 2.029269 0.999846 29.573232 85.670478 0.639262 0.413893 -1.060818 -0.050757 -0.005517 -0.062143 0.080427 0.050657 0.028418 -0.015046 0.085994 -0.033582 -0.072088 -0.004519 0.076606 9.587743 9.849601 2.798030 -0.073643 7.596588 -3.559695 11.317040 0.004413 197 C 5.188504 5.280255 11.636835 -0.077007 32.703278 0.41638168E+03 0.97282288E+04 8.956933 6.823526 0.147296 2.007275 0.999861 29.704406 86.405067 0.625182 0.419331 -1.057523 -0.069225 -0.039852 -0.001901 0.079900 0.027232 0.046670 -0.003932 0.075470 0.030781 -0.058242 -0.014399 0.072641 10.409868 9.373880 1.569761 2.466974 7.203166 -3.601184 14.652559 0.007773 198 C 2.902158 1.262255 10.773298 0.130469 24.750276 0.30003828E+03 0.64714024E+04 7.369284 5.757898 0.314660 2.097895 0.999551 26.258802 73.864658 0.685333 0.414365 -1.058583 -0.031444 -0.038057 0.047021 0.068177 0.007123 -0.010656 -0.040641 0.055025 -0.002801 -0.056680 0.015529 0.041151 8.195459 5.628448 1.852374 -2.165861 9.039196 1.362303 9.918733 0.010506 199 C 1.797712 -0.296707 11.745085 -0.081606 29.707877 0.40334729E+03 0.93395006E+04 8.328210 6.692551 0.279498 2.056725 0.999826 29.246782 84.410315 0.635223 0.416424 -1.060449 0.029738 0.001881 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205 C 1.581604 22.287172 21.394063 -0.082921 30.443708 0.38065516E+03 0.87065252E+04 8.480522 6.500145 0.208131 2.030694 0.999871 29.280697 84.596859 0.643350 0.416242 -1.058234 0.006231 0.025094 -0.076483 0.080735 0.021055 0.010748 0.022296 -0.057316 0.194650 -0.068089 -0.005422 0.073511 9.523001 5.010162 2.519891 0.196305 13.229778 -0.046452 10.329064 0.005755 206 C 1.220149 21.022033 21.573659 -0.061836 30.116397 0.36561090E+03 0.82920351E+04 8.462578 6.381358 0.143484 2.014475 0.999821 28.986839 83.839270 0.646585 0.417675 -1.055605 -0.013022 -0.039656 -0.067266 0.079164 0.010593 0.007464 -0.009137 -0.028760 0.205139 -0.052873 -0.016787 0.069661 9.784198 4.880274 2.255476 -0.471149 12.698982 -3.096756 11.773339 0.005603 207 C 4.620503 -0.006469 17.322401 0.121119 25.798383 0.32019485E+03 0.70370224E+04 7.708369 6.026735 0.291877 2.094084 0.999864 26.698130 76.434728 0.655165 0.425384 -1.049016 0.021407 -0.058417 0.027898 0.068185 -0.013510 0.034810 0.004526 -0.047729 -0.002010 -0.051197 0.021278 0.029920 8.664836 9.880427 -2.187983 -1.863940 8.801416 -2.591338 7.312667 0.009591 208 C 5.969744 22.752558 17.843967 -0.081747 32.450748 0.41805448E+03 0.97947526E+04 8.936031 6.868504 0.198138 2.028468 0.999740 29.794074 87.300241 0.617764 0.423178 -1.053211 0.001640 0.062545 -0.056431 0.084256 -0.034385 -0.007768 -0.039743 -0.003491 -0.089204 -0.061012 0.004115 0.056897 10.089621 12.036236 -3.305751 -1.701113 10.917275 -2.597208 7.315350 0.004012 209 C 4.840436 22.649172 18.611555 -0.074230 31.461445 0.40364985E+03 0.93751743E+04 8.713277 6.713330 0.172393 2.017856 0.999834 29.676596 86.591478 0.629838 0.418700 -1.055964 -0.057983 0.055123 -0.013968 0.081214 -0.022464 -0.014089 -0.054352 -0.054858 -0.021194 -0.061795 -0.008891 0.070686 9.826891 10.060248 -1.464477 -2.427973 11.195148 -3.677772 8.225278 0.009240 210 C 9.321330 0.098116 17.504457 0.115064 25.745403 0.32352679E+03 0.71153649E+04 7.626547 6.022359 0.252974 2.074834 0.999828 26.865342 76.472837 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0.32285586E+03 0.71139926E+04 7.790244 6.071209 0.287223 2.092134 0.999822 26.838892 77.071869 0.649275 0.428127 -1.046773 -0.043029 0.009279 0.051110 0.067453 -0.018420 -0.010574 -0.000759 0.063248 0.055282 -0.046004 0.012087 0.033918 8.852564 8.691565 0.960670 -2.783306 10.701446 2.461118 7.164681 0.010831 214 C 2.228016 3.327044 21.379301 -0.080360 31.466783 0.41837148E+03 0.97900746E+04 8.728590 6.857270 0.247247 2.042719 0.999840 29.693325 86.547441 0.621027 0.421475 -1.055776 0.072995 0.019302 -0.037121 0.084135 -0.002331 -0.060286 0.034071 0.002771 -0.048236 -0.073199 0.005328 0.067872 9.874257 8.209364 0.274390 -2.598855 12.905906 3.572460 8.507502 0.008620 215 C 1.776675 2.047377 21.194785 -0.066323 29.330760 0.38650280E+03 0.88618314E+04 8.252446 6.549615 0.242192 2.043735 0.999843 29.102293 83.806377 0.641838 0.416208 -1.059712 0.042060 -0.048179 -0.045292 0.078369 0.016003 -0.054072 0.008786 0.041073 -0.057357 -0.059316 -0.006594 0.065910 9.075775 8.746888 1.997000 -2.659672 11.126067 1.330282 7.354370 0.006711 216 C 1.929672 5.631208 18.483624 0.121945 24.776493 0.32994943E+03 0.73123704E+04 7.519312 6.150845 0.284743 2.092471 0.999795 26.888587 77.522988 0.642750 0.429985 -1.045288 0.021690 0.055028 -0.021928 0.063082 0.017231 -0.033168 0.001484 -0.039829 0.004760 -0.047899 0.015175 0.032724 8.257429 9.980721 1.602448 2.091539 8.316371 -1.228365 6.475197 0.009736 217 C 2.176379 7.434814 17.371605 -0.069999 27.833990 0.38688620E+03 0.88804597E+04 7.968277 6.555538 0.293254 2.062499 0.999876 29.113223 84.120445 0.640603 0.416548 -1.058585 -0.063116 -0.052986 0.009061 0.082905 0.026752 0.013597 -0.043133 -0.062747 -0.068809 -0.059802 -0.008279 0.068081 8.549244 10.078976 0.722803 2.546362 8.414950 -1.612941 7.153805 0.007433 218 C 3.269350 7.261533 18.114591 -0.065944 29.703083 0.40980379E+03 0.95609447E+04 8.466486 6.837643 0.177975 2.030574 0.999591 29.372014 86.094284 0.613639 0.427827 -1.049543 0.001152 -0.059639 0.057353 0.082750 0.030775 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-0.083245 30.084114 0.40989915E+03 0.95282129E+04 8.372289 6.719078 0.395292 2.091461 0.999707 29.352703 84.842993 0.637967 0.413022 -1.062771 0.034470 -0.032713 -0.068029 0.082984 0.028504 -0.020689 0.046817 -0.049774 0.013117 -0.065174 0.002917 0.062257 9.338048 8.823823 2.520696 -1.948237 10.245221 2.311119 8.945102 0.006435 225 C 1.160863 16.894464 22.520843 0.138318 24.471216 0.28589051E+03 0.61018088E+04 7.350339 5.643758 0.345467 2.116240 0.999640 25.914435 72.886595 0.686877 0.417800 -1.054745 -0.053677 0.018697 0.026594 0.062754 0.007918 -0.021305 0.033148 0.018040 -0.105235 -0.058891 0.025144 0.033747 8.376841 8.120730 -2.173502 -0.950225 6.630550 -2.837608 10.379244 0.008602 226 C 8.819309 17.799164 22.806228 -0.081032 30.760875 0.40107099E+03 0.92846065E+04 8.526067 6.653380 0.211594 2.029227 0.999846 29.573739 85.673335 0.639248 0.413899 -1.060810 0.050749 -0.005524 -0.062160 0.080436 -0.050650 -0.028401 -0.015059 0.085996 -0.033583 -0.072086 -0.004508 0.076593 9.588060 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26.136937 0.32285338E+03 0.71139190E+04 7.790189 6.071174 0.287228 2.092138 0.999822 26.838757 77.071192 0.649279 0.428126 -1.046775 -0.043030 -0.009279 -0.051110 0.067453 0.018420 0.010574 -0.000763 0.063250 0.055284 -0.046005 0.012088 0.033917 8.852496 8.691490 -0.960648 2.783279 10.701362 2.461108 7.164635 0.010826 244 C 7.009166 7.844639 15.523981 -0.080355 31.466473 0.41836693E+03 0.97899327E+04 8.728506 6.857215 0.247257 2.042724 0.999840 29.693132 86.546470 0.621033 0.421473 -1.055779 0.072994 -0.019303 0.037120 0.084135 0.002330 0.060284 0.034070 0.002769 -0.048233 -0.073197 0.005328 0.067868 9.874155 8.209281 -0.274352 2.598837 12.905739 3.572437 8.507445 0.008595 245 C 6.557825 9.124306 15.708497 -0.066323 29.330760 0.38650409E+03 0.88618595E+04 8.252430 6.549630 0.242192 2.043734 0.999843 29.102280 83.806053 0.641837 0.416208 -1.059713 0.042061 0.048179 0.045292 0.078369 -0.016002 0.054072 0.008785 0.041075 -0.057353 -0.059315 -0.006596 0.065911 9.075745 8.746821 -1.996941 2.659637 11.126040 1.330324 7.354374 0.006689 246 C 6.710822 5.540475 18.419658 0.121944 24.776513 0.32994973E+03 0.73123785E+04 7.519315 6.150846 0.284744 2.092471 0.999795 26.888605 77.523039 0.642750 0.429985 -1.045288 0.021691 -0.055027 0.021931 0.063082 -0.017230 0.033168 0.001483 -0.039830 0.004761 -0.047898 0.015174 0.032724 8.257433 9.980728 -1.602449 -2.091542 8.316371 -1.228364 6.475198 0.009738 247 C 6.957529 3.736869 19.531677 -0.070000 27.834006 0.38688652E+03 0.88804712E+04 7.968284 6.555542 0.293248 2.062497 0.999876 29.113253 84.120622 0.640603 0.416548 -1.058585 -0.063115 0.052988 -0.009058 0.082905 -0.026752 -0.013596 -0.043134 -0.062747 -0.068809 -0.059801 -0.008281 0.068081 8.549252 10.078986 -0.722803 -2.546363 8.414960 -1.612948 7.153810 0.007443 248 C 8.050500 3.910150 18.788691 -0.065943 29.702968 0.40980166E+03 0.95608776E+04 8.466452 6.837615 0.178000 2.030583 0.999591 29.371902 86.093739 0.613642 0.427826 -1.049545 0.001155 0.059641 -0.057350 0.082749 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-0.020013 -0.051767 -0.007467 0.059234 11.474613 16.304485 -2.155917 -4.963697 8.837729 0.012389 9.281627 0.041838 333 N 0.042074 18.645367 9.538268 -0.294535 41.117671 0.56834219E+03 0.14066656E+05 9.959059 7.688399 0.053180 2.013447 0.999418 29.522120 82.762537 0.634500 0.390026 -1.098744 -0.009252 0.054637 0.117102 0.129552 0.003815 0.021902 0.023327 0.081705 -0.025602 -0.050415 -0.004045 0.054460 12.111264 12.283728 -2.078607 -2.360361 9.456768 5.976692 14.593297 0.045861 334 N 8.231228 19.509876 11.063604 -0.292547 40.256461 0.54916633E+03 0.13480177E+05 9.819351 7.554767 0.077748 2.022505 0.999334 29.370792 82.083438 0.640243 0.389735 -1.098601 0.123201 -0.020331 -0.036085 0.129977 0.003590 0.032976 0.038214 0.018367 0.017411 -0.049152 -0.004721 0.053872 11.815386 15.803860 -2.341154 -3.788073 7.455680 3.703114 12.186620 0.043150 335 N 5.192329 20.451554 10.409186 -0.290003 39.621282 0.56682026E+03 0.14017462E+05 9.712196 7.690124 0.133802 2.044512 0.998969 29.318478 82.117217 0.633038 0.391248 -1.098051 -0.086964 0.004010 -0.094882 0.128769 -0.018236 0.004679 0.031756 -0.058712 0.012972 -0.041772 -0.009609 0.051381 11.221024 11.555218 -2.445933 5.096528 9.571614 0.582368 12.536239 0.044962 336 N 3.601162 21.610790 9.373434 -0.291500 38.899738 0.57011359E+03 0.14137490E+05 9.609348 7.731191 0.067394 2.023907 0.998791 29.471296 83.005682 0.628250 0.393154 -1.095310 0.078674 -0.102487 -0.002448 0.129225 0.005668 0.032667 0.028700 -0.052334 0.063947 -0.052223 -0.003938 0.056161 10.932024 10.413269 -3.792235 2.850848 12.782828 0.867000 9.599975 0.043286 337 N 5.583427 18.985161 13.184313 -0.292378 41.151251 0.53837787E+03 0.13141649E+05 9.936199 7.451657 0.071049 2.018360 0.999507 29.252230 81.355436 0.648774 0.386767 -1.101400 -0.090307 -0.073132 0.061326 0.131394 0.017724 0.034680 -0.004226 0.023628 0.033851 -0.038552 -0.006318 0.044870 12.101614 10.154444 3.656695 -1.366218 10.376810 -6.152680 15.773588 0.043521 338 N 5.074713 17.846557 14.990113 -0.290901 41.525050 0.54586264E+03 0.13371049E+05 10.058989 7.538096 0.120448 2.038162 0.999252 29.201817 81.369906 0.640550 0.390365 -1.098801 -0.031763 0.032740 -0.123478 0.131634 0.027533 0.014712 -0.011247 0.034670 -0.064271 -0.038918 -0.005234 0.044152 12.590407 9.064343 1.952301 0.415098 10.341569 -6.932005 18.365309 0.046807 339 N 6.964223 21.911791 12.652905 -0.286881 38.505214 0.53213007E+03 0.12967614E+05 9.526959 7.454611 0.094360 2.035130 0.999001 29.011435 80.951192 0.641801 0.391619 -1.096591 0.041159 0.114842 0.013887 0.122783 0.009206 -0.028496 -0.002265 0.015607 0.056817 -0.026350 -0.013491 0.039841 10.998259 7.134787 2.588659 -1.181210 13.873835 4.269985 11.986156 0.043520 340 N 7.122001 23.635349 14.062611 -0.303139 40.722567 0.56949625E+03 0.14061078E+05 9.811361 7.638451 0.098932 2.025501 0.999360 29.396634 81.526259 0.645695 0.384194 -1.106128 0.032022 -0.044226 -0.116313 0.128491 0.033942 -0.028166 -0.011708 -0.048481 0.010012 -0.051331 -0.000834 0.052165 11.540250 6.850179 0.966962 -2.077734 12.841113 5.745133 14.929457 0.045129 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 59.999982 The total net atomic charge of the unit cell is 0.000007 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= 217626 The rms potential error without charges in kcal/mol is= 2.18582 The rms potential error with partial charges in kcal/mol is= 0.67633 The RRMSE value at monopole order= 0.30941 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.67880 The RRMSE value at monopole order with cloud penetration is= 0.31055 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.47823 The RRMSE value at dipole order= 0.21879 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.47363 The RRMSE value at dipole order with cloud penetration= 0.21668 ****************************************************** 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.