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0.189147 C 1.302586 3.970555 28.026365 -0.198672 C 1.153737 5.048587 27.200498 0.070958 C 0.764343 2.785915 30.218472 -0.244221 C 1.645504 4.505764 39.712815 0.560661 C 2.360231 5.735004 41.559457 0.547948 C 3.072445 6.222349 39.489793 0.544052 C 0.899375 3.089418 37.873044 -0.196291 C -0.061549 3.853070 37.024063 0.648900 C 3.128342 6.971859 43.519173 -0.179417 C 2.494006 7.463555 44.797954 0.617595 C 4.693455 8.037926 39.227415 -0.190822 C 5.932608 7.429832 39.897729 0.649308 C 0.195953 8.909272 37.427626 0.088338 C 0.915076 9.695768 38.310965 -0.213222 C 0.997351 9.350928 39.641598 0.206473 C 0.320936 8.205450 40.022671 -0.200741 C -0.372437 7.467906 39.105597 0.097291 C 1.810055 10.142864 40.623017 -0.254808 C -0.881789 8.030311 49.480780 0.106180 C -1.816335 8.454562 50.375365 -0.203962 C -3.161629 8.371887 50.067383 0.188279 C -3.493242 7.764882 48.850448 -0.198323 C -2.485214 7.354773 48.024581 0.071455 C -4.250048 8.823334 51.042555 -0.243537 C 3.201196 7.200302 53.993685 0.560661 C 2.494006 5.966710 52.147043 0.547949 C 2.428061 5.106242 54.216707 0.544051 C 4.054723 8.554642 55.833456 -0.196287 C 2.912919 9.005000 56.682437 0.648899 C 1.806914 4.683079 50.187327 -0.179425 C 1.063925 4.986582 48.908546 0.617592 C 1.666230 2.794618 54.479085 -0.190821 C 2.812430 2.025527 53.808771 0.649310 C -1.337129 6.253896 56.278874 0.088342 C -1.658693 5.237869 55.395535 -0.213221 C -1.318916 5.339036 54.064902 0.206475 C -0.665110 6.497568 53.683829 -0.200737 C -0.373065 7.466818 54.600903 0.097295 C -1.598400 4.239247 53.083483 -0.254809 C -1.114798 7.626728 44.225720 0.106185 C -1.949483 8.223943 43.331135 -0.203957 C -2.550531 9.430339 43.639117 0.188283 C -2.190656 10.021027 44.856052 -0.198326 C -1.331477 9.353104 45.681919 0.071449 C -3.485705 10.147215 42.663945 -0.243536 C -1.555692 10.050399 33.170227 0.560382 C -0.133776 10.054750 31.323584 0.547888 C 0.644384 10.427873 33.393248 0.544095 C -3.155348 10.112404 35.009998 -0.196439 C -2.974468 8.898394 35.858979 0.648744 C 1.321428 10.101526 29.363869 -0.179230 C 1.430081 9.306327 28.085087 0.617396 C 9.307775 0.045689 33.655627 -0.190824 C 9.400727 1.422873 32.985313 0.649818 C 1.533082 6.593296 35.455416 0.088174 C 2.573769 6.822827 34.572076 -0.212713 C 2.316267 7.066500 33.241444 0.206220 C 0.986046 7.053446 32.860371 -0.200538 C 0.000628 6.821739 33.777445 0.096859 C 3.408454 7.374353 32.260024 -0.254683 C 0.233008 6.099425 23.402261 0.106278 C 0.133148 5.077959 22.507677 -0.204046 C -0.611098 3.954237 22.815659 0.188631 C -1.302586 3.970555 24.032594 -0.198359 C -1.153737 5.048587 24.858460 0.071224 C -0.764343 2.785915 21.840486 -0.244010 C -1.645504 4.505764 12.346768 0.560503 C -2.360231 5.735004 10.500126 0.548123 C -3.072445 6.222349 12.569790 0.544201 C -0.899375 3.089418 14.186539 -0.196082 C 0.061549 3.853070 15.035520 0.648448 C -3.128342 6.971859 8.540410 -0.179366 C -2.494006 7.463555 7.261629 0.617471 C 7.867645 8.037926 12.832168 -0.190861 C 6.628492 7.429832 12.161854 0.650058 C -0.195953 8.909272 14.631958 0.087659 C -0.915076 9.695768 13.748618 -0.212496 C -0.997351 9.350928 12.417985 0.206217 C -0.320936 8.205450 12.036912 -0.200283 C 0.372437 7.467906 12.953987 0.096531 C -1.810055 10.142864 11.436566 -0.254613 C 0.881789 8.030311 2.578803 0.106487 C 1.816335 8.454562 1.684218 -0.204384 C 3.161629 8.371887 1.992200 0.189136 C 3.493242 7.764882 3.209135 -0.198673 C 2.485214 7.354773 4.035002 0.070959 C 4.250048 8.823334 1.017028 -0.244221 C 3.079354 3.677930 22.758185 0.560660 C 3.786544 4.911522 20.911543 0.547948 C 3.852489 5.771990 22.981207 0.544051 C 2.225827 2.323590 24.597956 -0.196291 C 3.367631 1.873232 25.446937 0.648897 C 4.473636 6.195153 18.951827 -0.179423 C 5.216625 5.891650 17.673046 0.617591 C 4.614320 8.083614 23.243585 -0.190822 C 3.468120 8.852705 22.573271 0.649311 C 7.617679 4.624336 25.043374 0.088344 C 7.939243 5.640363 24.160035 -0.213221 C 7.599466 5.539196 22.829402 0.206472 C 6.945660 4.380664 22.448329 -0.200741 C 6.653615 3.411414 23.365403 0.097289 C 7.878950 6.638985 21.847983 -0.254808 C 7.395348 3.251504 12.990220 0.106185 C 8.230033 2.654289 12.095635 -0.203952 C 8.831081 1.447893 12.403617 0.188287 C 8.471206 0.857205 13.620552 -0.198324 C 7.612027 1.525128 14.446419 0.071446 C 9.766255 0.731017 11.428445 -0.243536 C 7.836242 0.827833 1.934727 0.560381 C 6.414326 0.823482 0.088084 0.547887 C 5.636166 0.450359 2.157748 0.544094 C 9.435898 0.765828 3.774498 -0.196434 C 9.255018 1.979838 4.623479 0.648747 C 4.959122 0.776706 60.599369 -0.179221 C 4.850469 1.571905 59.320587 0.617397 C -3.027225 10.832543 2.420127 -0.190823 C -3.120177 9.455359 1.749813 0.649818 C 4.747468 4.284936 4.219916 0.088174 C 3.706781 4.055405 3.336576 -0.212710 C 3.964283 3.811732 2.005944 0.206223 C 5.294504 3.824786 1.624871 -0.200534 C 6.279922 4.056493 2.541945 0.096862 C 2.872096 3.503879 1.024524 -0.254683 C 6.047542 4.778807 54.637761 0.106275 C 6.147402 5.800273 53.743177 -0.204042 C 6.891648 6.923995 54.051159 0.188637 C 7.583136 6.907677 55.268094 -0.198361 C 7.434287 5.829645 56.093960 0.071214 C 7.044893 8.092317 53.075986 -0.244008 C 7.926054 6.372468 43.582268 0.560503 C 8.640781 5.143228 41.735626 0.548122 C 9.352995 4.655883 43.805290 0.544202 C 7.179925 7.788814 45.422039 -0.196083 C 6.219001 7.025162 46.271020 0.648448 C 9.408892 3.906373 39.775910 -0.179366 C 8.774556 3.414677 38.497129 0.617477 C -1.587095 2.840306 44.067668 -0.190861 C -0.347942 3.448400 43.397354 0.650057 C 6.476503 1.968960 45.867458 0.087660 C 7.195626 1.182464 44.984118 -0.212494 C 7.277901 1.527304 43.653485 0.206216 C 6.601486 2.672782 43.272412 -0.200288 C 5.908113 3.410326 44.189487 0.096531 C 8.090605 0.735368 42.672066 -0.254613 C 5.398761 2.847921 33.814303 0.106491 C 4.464215 2.423670 32.919718 -0.204389 C 3.118921 2.506345 33.227700 0.189131 C 2.787308 3.113350 34.444635 -0.198675 C 3.795336 3.523459 35.270502 0.070968 C 2.030502 2.054898 32.252528 -0.244223 C 3.621993 6.273476 31.235500 -0.143165 C -2.658557 4.604756 52.058958 -0.143539 C 5.317114 0.000000 10.412042 -0.143538 C 2.658557 4.604756 0.000000 -0.143163 C -3.621993 6.273476 20.823458 -0.143539 C 7.243986 0.000000 41.647542 -0.143538 C 3.617597 0.000000 41.647542 -0.149727 C 4.471752 7.745301 0.000000 -0.149353 C -1.808798 3.132931 20.823458 -0.149726 C 8.943503 0.000000 10.412042 -0.149727 C 1.808798 3.132931 31.235500 -0.149353 C -4.471752 7.745301 52.058958 -0.149727 N 9.197237 4.673288 28.479279 -0.582665 N 9.258787 3.735585 30.667014 -0.635904 N 8.509517 5.971062 30.405260 -0.564264 N 10.031294 2.560736 28.872847 -0.378859 N 8.564158 4.984406 32.462430 -0.369049 N 8.361924 6.798895 28.286244 -0.366660 N 5.588433 3.509318 27.377291 -0.210381 N 5.487317 2.729348 37.883039 -0.193318 N 5.729118 0.576546 49.302738 -0.582644 N 4.886268 0.992095 51.490472 -0.636222 N 7.196882 0.523243 51.228719 -0.564359 N 3.482565 0.910508 49.696305 -0.378953 N 6.315093 0.969250 53.285889 -0.369480 N 7.987603 0.237145 49.109703 -0.367023 N 6.525491 4.283848 48.200749 -0.210211 N 5.900577 4.761402 58.706498 -0.193205 N 3.915295 5.628397 7.655821 -0.582786 N 4.696595 6.150552 9.843555 -0.636001 N 3.135251 4.383927 9.581802 -0.564165 N 5.327791 7.406988 8.049388 -0.378942 N 3.962399 4.924576 11.638972 -0.368972 N 2.492122 3.842192 7.462786 -0.367142 N 6.727725 3.085067 6.553833 -0.210532 N 7.453757 3.387481 17.059581 -0.193139 N -2.916687 6.204944 59.714779 -0.582661 N -2.978237 7.142647 61.902514 -0.635907 N -2.228967 4.907170 61.640760 -0.564267 N -3.750744 8.317496 60.108347 -0.378858 N -2.283608 5.893826 1.226930 -0.369052 N -2.081374 4.079337 59.521744 -0.366655 N 0.692117 7.368914 58.612791 -0.210384 N 0.793233 8.148884 6.647539 -0.193292 N 0.551432 10.301686 18.067238 -0.582645 N 1.394282 9.886137 20.254972 -0.636222 N -0.916332 10.354989 19.993219 -0.564359 N 2.797985 9.967724 18.460805 -0.378954 N -0.034543 9.908982 22.050389 -0.369476 N -1.707053 10.641087 17.874203 -0.367027 N -0.244941 6.594384 16.965249 -0.210219 N 0.379973 6.116830 27.470998 -0.193216 N 2.365255 5.249835 38.891321 -0.582791 N 1.583955 4.727680 41.079055 -0.636001 N 3.145299 6.494305 40.817302 -0.564162 N 0.952759 3.471244 39.284888 -0.378943 N 2.318151 5.953656 42.874472 -0.368972 N 3.788428 7.036040 38.698286 -0.367149 N -0.447175 7.793165 37.789333 -0.210519 N -1.173207 7.490751 48.295081 -0.193132 N 2.916687 6.204944 54.815179 -0.582792 N 2.978237 7.142647 52.627445 -0.636000 N 2.228967 4.907170 52.889198 -0.564162 N 3.750744 8.317496 54.421612 -0.378942 N 2.283608 5.893826 50.832028 -0.368972 N 2.081374 4.079337 55.008214 -0.367148 N -0.692117 7.368914 55.917167 -0.210529 N -0.793233 8.148884 45.411419 -0.193129 N -0.551432 10.301686 33.991721 -0.582649 N -1.394282 9.886137 31.803986 -0.635912 N 0.916332 10.354989 32.065740 -0.564272 N -2.797985 9.967724 33.598153 -0.378859 N 0.034543 9.908982 30.008570 -0.369055 N 1.707053 10.641087 34.184756 -0.366651 N 0.244941 6.594384 35.093709 -0.210362 N -0.379973 6.116830 24.587961 -0.193333 N -2.365255 5.249835 13.168262 -0.582656 N -1.583955 4.727680 10.980528 -0.636216 N -3.145299 6.494305 11.242281 -0.564354 N -0.952759 3.471244 12.774695 -0.378953 N -2.318151 5.953656 9.185111 -0.369470 N -3.788428 7.036040 13.361297 -0.367032 N 0.447175 7.793165 14.270251 -0.210226 N 1.173207 7.490751 3.764502 -0.193185 N 3.363863 4.673288 23.579679 -0.582788 N 3.302313 3.735585 21.391945 -0.636000 N 4.051583 5.971062 21.653698 -0.564163 N 2.529806 2.560736 23.186112 -0.378942 N 3.996942 4.984406 19.596528 -0.368972 N 4.199176 6.798895 23.772714 -0.367146 N 6.972667 3.509318 24.681667 -0.210524 N 7.073783 2.729348 14.175919 -0.193134 N 6.831982 0.576546 2.756221 -0.582654 N 7.674832 0.992095 0.568486 -0.635909 N 5.364218 0.523243 0.830240 -0.564271 N 9.078535 0.910508 2.362653 -0.378859 N 6.246007 0.969250 61.244070 -0.369058 N 4.573497 0.237145 2.949256 -0.366650 N 6.035609 4.283848 3.858209 -0.210387 N 6.660523 4.761402 55.823461 -0.193316 N 8.645805 5.628397 44.403762 -0.582653 N 7.864505 6.150552 42.216028 -0.636218 N 9.425849 4.383927 42.477781 -0.564355 N 7.233309 7.406988 44.010195 -0.378954 N 8.598701 4.924576 40.420611 -0.369470 N 10.068978 3.842192 44.596797 -0.367030 N 5.833375 3.085067 45.505751 -0.210217 N 5.107343 3.387481 35.000002 -0.193211 O 8.045385 2.012473 27.077430 -0.574657 O 9.488027 1.413082 25.490667 -0.605053 O 7.627100 4.821232 34.988133 -0.487436 O 6.503510 6.747767 34.778855 -0.612861 O -3.697360 9.510838 30.516459 -0.503399 O -2.335737 8.764592 28.932194 -0.531721 O 4.000710 2.904488 47.900889 -0.574626 O 2.760302 1.954818 46.314125 -0.604966 O 6.642310 1.862353 55.811591 -0.487616 O 8.872533 1.872144 55.602314 -0.612886 O 3.804757 9.324820 51.339917 -0.503520 O 2.477677 8.518743 49.755653 -0.531795 O 6.795555 5.961271 6.253972 -0.574788 O 6.593321 7.510331 4.667208 -0.605152 O 4.572240 4.194646 14.164675 -0.487290 O 3.465607 2.258321 13.955397 -0.612961 O -0.107397 2.920805 9.693000 -0.503196 O -0.141940 4.473129 8.108736 -0.531490 O -1.764835 8.865759 58.312930 -0.574666 O -3.207477 9.465150 56.726167 -0.605045 O -1.346550 6.057000 3.752633 -0.487410 O -0.222960 4.130465 3.543355 -0.612869 O 9.977910 1.367394 61.751959 -0.503403 O 8.616287 2.113640 60.167694 -0.531717 O 2.279840 7.973744 16.665389 -0.574630 O 3.520248 8.923414 15.078625 -0.604963 O -0.361760 9.015879 24.576091 -0.487597 O -2.591983 9.006088 24.366814 -0.612881 O 2.475793 1.553412 20.104417 -0.503519 O 3.802873 2.359489 18.520153 -0.531795 O -0.515005 4.916961 37.489472 -0.574767 O -0.312771 3.367901 35.902708 -0.605162 O 1.708310 6.683586 45.400175 -0.487291 O 2.814943 8.619911 45.190897 -0.613004 O 6.387947 7.957427 40.928500 -0.503192 O 6.422490 6.405103 39.344236 -0.531494 O 1.764835 8.865759 56.217028 -0.574785 O 3.207477 9.465150 57.803792 -0.605147 O 1.346550 6.057000 48.306325 -0.487292 O 0.222960 4.130465 48.515603 -0.612963 O 2.583190 1.367394 52.778000 -0.503192 O 3.944813 2.113640 54.362264 -0.531495 O -2.279840 7.973744 35.393570 -0.574669 O -3.520248 8.923414 36.980333 -0.605040 O 0.361760 9.015879 27.482867 -0.487431 O 2.591983 9.006088 27.692145 -0.612883 O 10.085307 1.553412 31.954541 -0.503407 O 8.758227 2.359489 33.538806 -0.531710 O 0.515005 4.916961 14.570111 -0.574614 O 0.312771 3.367901 16.156875 -0.604981 O -1.708310 6.683586 6.659409 -0.487605 O -2.814943 8.619911 6.868686 -0.612857 O 6.173153 7.957427 11.131083 -0.503515 O 6.138610 6.405103 12.715347 -0.531801 O 4.515715 2.012473 24.981528 -0.574781 O 3.073073 1.413082 26.568292 -0.605147 O 4.934000 4.821232 17.070825 -0.487293 O 6.057590 6.747767 17.280103 -0.612952 O 3.697360 9.510838 21.542500 -0.503191 O 2.335737 8.764592 23.126764 -0.531498 O 8.560390 2.904488 4.158070 -0.574675 O 9.800798 1.954818 5.744833 -0.605048 O 5.918790 1.862353 58.718367 -0.487422 O 3.688567 1.872144 58.927645 -0.612883 O -3.804757 9.324820 0.719041 -0.503406 O -2.477677 8.518743 2.303306 -0.531711 O 5.765545 5.961271 45.805611 -0.574611 O 5.967779 7.510331 47.392375 -0.604978 O 7.988860 4.194646 37.894909 -0.487616 O 9.095493 2.258321 38.104186 -0.612906 O 0.107397 2.920805 42.366583 -0.503516 O 0.141940 4.473129 43.950847 -0.531798 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 Ni 6.280550 2.050982 26.029792 0.780973 97.805911 0.22313679E+04 0.73065444E+05 15.916526 14.277141 0.738918 2.102553 0.995741 46.033343 121.219152 0.546038 0.342565 -1.207576 -0.000009 -0.210996 -0.000090 0.210996 -0.000058 -0.001033 -0.000148 -0.150436 0.185855 -0.106200 0.044241 0.061959 16.947672 20.753740 -0.001486 2.521454 14.967302 0.001123 15.121975 1.831320 2 Ni 4.916477 4.413625 46.853250 0.781165 97.811689 0.22313606E+04 0.73066138E+05 15.917970 14.277870 0.737341 2.102121 0.995738 46.031544 121.220575 0.545973 0.342601 -1.207528 -0.182568 0.105392 -0.000024 0.210805 -0.065038 0.000619 0.000969 0.075156 0.185075 -0.105967 0.044268 0.061700 16.949583 16.417345 2.506193 -1.259998 19.311256 -2.182384 15.120148 1.831371 3 Ni 7.644623 4.413625 5.205708 0.781088 97.798005 0.22311308E+04 0.73055531E+05 15.915493 14.276222 0.739120 2.102630 0.995740 46.031734 121.212002 0.546066 0.342557 -1.207587 0.182721 0.105502 0.000094 0.210992 0.065107 0.000391 -0.000969 0.075318 0.185852 -0.106196 0.044237 0.061958 16.946573 16.414125 -2.506200 -1.259679 19.304608 2.184079 15.120987 1.831412 4 Ni 0.000000 8.827250 57.265292 0.781012 97.803035 0.22312813E+04 0.73061820E+05 15.916147 14.276802 0.738991 2.102582 0.995740 46.032767 121.216554 0.546048 0.342562 -1.207580 0.000008 0.211000 -0.000093 0.211000 -0.000059 0.001035 0.000146 -0.150439 0.185857 -0.106202 0.044242 0.061960 16.947270 20.753260 -0.001482 -2.521397 14.966939 -0.001125 15.121611 1.831358 5 Ni 1.364073 6.464607 15.617750 0.781131 97.814738 0.22314484E+04 0.73069746E+05 15.918274 14.278129 0.737350 2.102115 0.995738 46.032411 121.223541 0.545969 0.342600 -1.207529 0.182569 -0.105393 -0.000024 0.210806 -0.065038 -0.000616 -0.000965 0.075156 0.185077 -0.105968 0.044267 0.061700 16.949914 16.417664 2.506245 1.260026 19.311638 2.182427 15.120438 1.831344 6 Ni -1.364073 6.464607 36.441208 0.781031 97.801497 0.22312390E+04 0.73060103E+05 15.916023 14.276706 0.738967 2.102579 0.995740 46.032250 121.214988 0.546048 0.342564 -1.207578 -0.182736 -0.105486 0.000139 0.210997 0.065086 -0.000480 0.000921 0.075401 0.185855 -0.106199 0.044241 0.061958 16.947129 16.414663 -2.506260 1.259715 19.305243 -2.184142 15.121483 1.831370 7 Ni 6.557836 3.786169 36.441208 0.586467 144.287051 0.28407938E+04 0.99004840E+05 20.675996 16.163767 0.540297 2.004509 0.995345 50.599347 138.352366 0.509580 0.344887 -1.203157 0.133066 0.076819 0.000079 0.153648 0.026249 -0.029045 0.050061 0.030792 0.066689 -0.075737 0.019315 0.056423 24.783815 23.695917 6.459153 3.381826 16.237584 -5.856842 34.417946 -0.056882 8 Ni 6.280550 3.305895 57.265292 0.586394 144.292380 0.28409320E+04 0.99010824E+05 20.676397 16.164095 0.540324 2.004509 0.995345 50.600622 138.356503 0.509578 0.344884 -1.203160 -0.000000 -0.153658 -0.000078 0.153659 -0.000209 0.057575 -0.000104 -0.060744 0.066029 -0.075406 0.019366 0.056039 24.784268 12.508583 -0.000042 -6.763142 27.425611 0.000641 34.418611 -0.057088 9 Ni 6.003264 3.786169 15.617750 0.586103 144.294076 0.28411328E+04 0.99018329E+05 20.675287 16.163635 0.541416 2.004780 0.995335 50.604894 138.362864 0.509641 0.344840 -1.203213 -0.132844 0.076703 -0.000005 0.153398 -0.025944 -0.029060 -0.050261 0.030160 0.065782 -0.075551 0.019045 0.056506 24.782348 23.694343 -6.458200 3.381183 16.237137 5.856659 34.415562 -0.056951 10 Ni -0.277286 7.092063 5.205708 0.586345 144.301511 0.28411496E+04 0.99020409E+05 20.677268 16.164732 0.540310 2.004487 0.995345 50.602311 138.363011 0.509567 0.344885 -1.203158 -0.133069 -0.076830 0.000080 0.153656 0.026308 0.029008 -0.050013 0.030936 0.066790 -0.075753 0.019384 0.056369 24.785340 23.697416 6.459527 -3.382318 16.238492 5.857033 34.420112 -0.057134 11 Ni -0.000000 7.572337 26.029792 0.586472 144.284798 0.28407468E+04 0.99002778E+05 20.675797 16.163645 0.540282 2.004509 0.995345 50.598934 138.350883 0.509582 0.344887 -1.203157 -0.000033 0.153647 -0.000059 0.153647 0.000090 -0.057861 -0.000005 -0.060796 0.066559 -0.075695 0.019305 0.056390 24.783544 12.508248 -0.000043 6.762963 27.424843 -0.000581 34.417540 -0.056863 12 Ni 0.277286 7.092063 46.853250 0.586074 144.296593 0.28411958E+04 0.99021120E+05 20.675550 16.163841 0.541394 2.004770 0.995335 50.605319 138.364663 0.509636 0.344841 -1.203212 0.132843 -0.076705 -0.000007 0.153398 -0.025938 0.029077 0.050271 0.030238 0.065833 -0.075578 0.019050 0.056528 24.782660 23.694631 -6.458271 -3.381232 16.237340 -5.856748 34.416009 -0.056919 13 H 11.078890 1.775327 27.755865 0.134956 1.061825 0.78880964E+01 0.76578008E+02 1.685237 1.613328 -0.721844 2.539121 0.999812 3.259304 8.849367 0.509882 1.237384 -0.720416 0.020351 -0.012570 0.035776 0.043036 -0.007581 0.007348 -0.011081 0.007009 0.002494 -0.013021 -0.004438 0.017459 1.714101 1.933628 -0.367764 0.097825 1.659386 -0.066305 1.549290 0.000027 14 H 10.695149 3.153599 27.112414 0.118338 1.012609 0.78749223E+01 0.78345257E+02 1.770397 1.717122 -1.307159 2.253376 0.992423 3.948367 11.772060 0.438482 1.404066 -0.680842 0.008832 0.027523 -0.008635 0.030168 0.010508 -0.002298 -0.005809 -0.010749 0.025991 -0.016184 0.001913 0.014271 1.794850 1.669294 0.322869 -0.175733 1.937271 -0.310748 1.777984 0.000272 15 H 7.498977 6.670532 32.497414 0.117941 1.185543 0.94737841E+01 0.97257712E+02 1.863799 1.804360 -1.288255 2.256127 0.996001 3.799433 10.963533 0.462968 1.288708 -0.705976 -0.019335 0.012435 -0.017104 0.028653 -0.005137 0.010668 0.002548 -0.003949 -0.038379 -0.018660 0.005838 0.012822 1.878982 1.966533 -0.212153 0.322722 1.665363 -0.189370 2.005049 -0.000317 16 H -3.718714 6.771699 33.303290 0.124973 0.942053 0.67357798E+01 0.63809251E+02 1.640292 1.552064 -0.772171 2.513308 0.998854 3.473105 9.782546 0.482112 1.341105 -0.695559 0.027576 0.015325 0.003481 0.031740 0.000441 -0.002927 0.004918 0.005077 -0.024722 -0.010755 0.003486 0.007269 1.702288 1.958999 0.505139 0.219453 1.706975 0.211342 1.440891 0.000014 17 H 7.238334 7.944373 29.461324 0.112562 1.154500 0.89146153E+01 0.89665959E+02 1.790307 1.717230 -1.216306 2.288991 0.995463 3.699142 10.386732 0.490903 1.240469 -0.716477 -0.021780 -0.006079 0.019480 0.029846 -0.000075 -0.009867 0.008584 -0.003257 -0.010096 -0.014290 0.001755 0.012535 1.819134 2.153631 0.187075 -0.395660 1.603260 -0.100230 1.700512 -0.000002 18 H -4.974824 8.620999 28.093209 0.147788 0.949928 0.67248767E+01 0.62046594E+02 1.508475 1.446515 -0.617946 2.605571 0.999976 2.917551 7.449981 0.568958 1.166790 -0.739159 -0.011551 0.017368 -0.028948 0.035680 -0.008164 0.002530 -0.000755 -0.014763 0.014330 -0.013615 0.004318 0.009297 1.532525 1.378094 -0.150524 0.202243 1.600216 -0.314861 1.619264 0.000006 19 H 4.698479 4.722241 26.125372 0.087281 1.048600 0.74703897E+01 0.73289388E+02 1.796927 1.664270 -1.282832 2.256561 0.993800 3.959058 11.691565 0.449027 1.390387 -0.683050 -0.013188 0.004833 -0.039902 0.042301 -0.008779 0.000054 -0.003795 -0.019851 0.015245 -0.015873 0.003422 0.012451 1.872869 1.546241 -0.054780 0.269926 1.410048 -0.051341 2.662319 0.000523 20 H 4.173425 6.395313 27.593441 0.138923 0.947041 0.69419424E+01 0.66082987E+02 1.622125 1.566389 -1.019008 2.413224 0.998305 3.356721 9.395401 0.485454 1.325407 -0.699476 -0.017791 0.030802 -0.009426 0.036798 -0.006488 0.002676 -0.000488 -0.012864 0.024218 -0.013416 0.004530 0.008887 1.624774 1.565283 -0.351478 0.142903 1.779497 -0.143380 1.529542 0.000472 21 H 5.857869 4.258828 30.498342 0.131374 0.861332 0.62368988E+01 0.58093838E+02 1.549063 1.504872 -0.945999 2.446094 0.998031 3.392901 9.549290 0.482929 1.361638 -0.691295 0.013405 -0.000781 0.032490 0.035155 -0.010783 0.007515 0.003162 -0.016895 0.030187 -0.020872 0.008616 0.012257 1.555980 1.393833 -0.047973 0.140640 1.309159 -0.079053 1.964948 0.000417 22 H 6.347124 2.645586 28.986544 0.102819 0.977655 0.69493544E+01 0.66147672E+02 1.654659 1.562231 -0.834245 2.487122 0.999173 3.445675 9.632759 0.488606 1.316975 -0.700842 0.025154 -0.038423 0.018901 0.049662 -0.009364 0.008310 -0.005338 -0.021488 0.018460 -0.018852 0.001520 0.017333 1.688789 1.570666 -0.407981 0.093321 2.027103 -0.219099 1.468598 0.000726 23 H 4.391361 7.427657 29.723702 0.124706 1.066839 0.83753220E+01 0.83055308E+02 1.722404 1.688216 -0.883291 2.455168 0.998082 3.497561 9.796621 0.484010 1.276102 -0.710414 -0.014228 0.017837 -0.012880 0.026201 -0.001250 -0.002198 0.000491 -0.001997 0.010765 -0.003847 -0.000564 0.004411 1.722967 1.593949 -0.259280 0.063078 1.932000 -0.233258 1.642953 -0.000007 24 H 5.503646 6.863077 30.673261 0.123688 0.998537 0.75426696E+01 0.73174423E+02 1.671748 1.618304 -0.842211 2.471243 0.998161 3.512420 9.866284 0.484892 1.302046 -0.703864 0.017381 0.003481 0.018718 0.025780 0.001970 0.004696 0.001481 -0.000758 0.006694 -0.004861 -0.001349 0.006210 1.694831 2.168010 0.133681 0.216309 1.385317 0.093570 1.531165 -0.000119 25 H 3.888289 5.459785 31.691538 0.093539 0.950371 0.75156703E+01 0.73025393E+02 1.623024 1.621756 -0.875557 2.446688 0.997004 3.679817 10.427401 0.480358 1.312305 -0.700770 0.015386 -0.018201 0.017508 0.029573 -0.003875 0.001658 -0.003742 0.000424 0.008803 -0.005709 -0.000864 0.006573 1.606453 1.437247 -0.180690 0.021722 1.864499 -0.234955 1.517613 0.000008 26 H 5.535049 4.073898 39.300506 0.100328 1.007548 0.71885270E+01 0.69707237E+02 1.742524 1.628237 -1.200394 2.306892 0.995149 3.778058 11.018736 0.456711 1.383014 -0.685352 0.017254 0.041073 0.014728 0.046922 0.006102 -0.004553 0.008732 -0.006444 0.020105 -0.013944 0.001275 0.012669 1.788346 1.628776 0.406862 0.097011 2.261380 0.248171 1.474881 -0.000393 27 H 4.164633 3.060047 40.781069 0.134498 0.889888 0.65017121E+01 0.60983124E+02 1.565638 1.523447 -0.844576 2.495221 0.999235 3.334445 9.312215 0.487827 1.338622 -0.696641 -0.007403 0.017433 0.029897 0.035391 0.011033 -0.007325 0.007067 -0.014962 0.023933 -0.020688 0.007510 0.013177 1.572556 1.358665 -0.083675 -0.108405 1.515883 0.239209 1.843120 -0.000074 28 H 3.750744 0.026108 38.194769 0.143585 0.895880 0.64827393E+01 0.61309029E+02 1.618887 1.555453 -1.157456 2.345132 0.996881 3.548378 10.246949 0.462758 1.399544 -0.682772 -0.012143 -0.031566 -0.006661 0.034471 0.004322 -0.010575 -0.002118 -0.011076 0.012575 -0.014251 0.001975 0.012276 1.629668 1.359266 0.216324 0.039823 2.007136 0.264653 1.522602 -0.000082 29 H 5.177685 1.120458 36.807913 0.084776 1.064810 0.76991391E+01 0.75874214E+02 1.800011 1.679197 -1.228574 2.287621 0.993901 3.872084 11.347213 0.452545 1.373386 -0.687240 0.010814 -0.024374 -0.036833 0.045472 0.005851 -0.006800 0.006711 -0.006682 0.004907 -0.013372 0.004547 0.008825 1.861278 1.444048 -0.101739 -0.205524 1.728958 0.402013 2.410827 -0.000099 30 H 2.222059 1.377184 41.074682 0.114295 1.002096 0.74960316E+01 0.72583682E+02 1.669200 1.607449 -0.868997 2.455907 0.997321 3.560314 9.979796 0.489355 1.292631 -0.705391 -0.010371 0.015842 0.018355 0.026371 -0.003511 -0.000056 0.005653 -0.002274 -0.001239 -0.006305 -0.000834 0.007139 1.702570 1.725929 -0.441758 -0.202941 1.879848 0.104037 1.501934 -0.000004 31 H 2.232736 0.105519 40.150112 0.127953 0.959201 0.72529031E+01 0.68774178E+02 1.555701 1.533642 -0.637720 2.576846 0.999952 3.185929 8.478335 0.531159 1.216095 -0.725389 -0.010095 -0.023535 -0.012625 0.028551 0.002353 0.003614 0.003925 -0.003680 0.004605 -0.004703 -0.002399 0.007102 1.552607 1.537308 0.239061 0.161815 1.616420 0.115830 1.504092 -0.000005 32 H -2.096448 10.253821 41.193377 0.096944 0.975547 0.78025729E+01 0.76447741E+02 1.648359 1.650419 -0.880282 2.446027 0.997148 3.648669 10.347487 0.477526 1.309128 -0.701916 0.007251 -0.021730 -0.017287 0.028698 -0.001467 -0.002087 0.003315 -0.006397 0.007173 -0.005032 -0.001092 0.006124 1.629154 1.631892 -0.279299 -0.198635 1.688881 0.104188 1.566690 -0.000009 33 H 10.219083 1.946116 29.442582 0.293030 0.579470 0.36861834E+01 0.30243080E+02 1.226097 1.186160 -1.027991 2.499519 0.999932 2.547666 6.830811 0.521574 1.431334 -0.679608 0.008212 -0.031623 0.018879 0.037734 -0.016209 -0.002805 -0.001653 -0.029032 0.016956 -0.024928 0.005984 0.018943 1.243094 1.090516 -0.067951 0.038832 1.305252 -0.208231 1.333513 -0.000019 34 H 8.716775 4.289287 32.947205 0.288110 0.614816 0.39523007E+01 0.33329549E+02 1.304876 1.246977 -1.252316 2.355929 0.999000 2.940949 8.260973 0.492298 1.475361 -0.667739 0.004431 -0.016431 0.018689 0.025276 -0.005235 -0.000773 0.002738 -0.010253 0.028479 -0.012079 0.001575 0.010505 1.329268 1.099585 -0.063909 -0.015182 1.514122 -0.234558 1.374096 -0.000098 35 H 8.386418 6.691201 27.431016 0.291777 0.560520 0.35268129E+01 0.28670152E+02 1.207317 1.166481 -1.002690 2.514027 0.999872 2.545204 6.833693 0.520780 1.446785 -0.676543 0.001612 -0.000002 -0.040936 0.040967 -0.011097 0.001906 -0.000924 -0.030416 0.061949 -0.029198 0.008327 0.020871 1.226786 1.020383 -0.011453 0.017870 1.089406 0.082890 1.570568 -0.000034 36 H -3.005871 9.870908 30.766967 0.399841 0.451234 0.25818539E+01 0.19610720E+02 1.066287 1.008567 -1.236928 2.428037 0.999648 2.394756 6.423157 0.545802 1.477438 -0.666257 0.000914 0.008992 -0.000579 0.009057 0.000843 -0.010501 0.000117 -0.016037 0.018048 -0.016060 0.005031 0.011029 1.096707 1.157931 0.172850 0.217764 1.059533 0.182400 1.072656 -0.000000 37 H 2.278584 0.395968 48.579324 0.134904 1.061976 0.78892049E+01 0.76590469E+02 1.685315 1.613372 -0.722515 2.538797 0.999812 3.259382 8.849303 0.509915 1.237277 -0.720441 -0.021090 -0.011383 0.035785 0.043069 0.006802 -0.013264 -0.000820 0.009640 0.002537 -0.013002 -0.004447 0.017449 1.714191 2.046669 0.302703 -0.106407 1.546592 -0.051594 1.549310 0.000025 38 H 3.664073 0.039162 47.935872 0.118378 1.013081 0.78796739E+01 0.78405972E+02 1.771048 1.717711 -1.308037 2.252979 0.992386 3.949635 11.777645 0.438371 1.404182 -0.680814 0.019395 -0.021405 -0.008637 0.030149 -0.009901 -0.003896 0.004882 -0.012810 0.025953 -0.016169 0.001910 0.014259 1.795518 1.591216 -0.277671 -0.181366 2.016732 0.307777 1.778606 0.000248 39 H 8.307912 1.048662 53.320873 0.118259 1.184604 0.94646823E+01 0.97144351E+02 1.863120 1.803742 -1.289182 2.255904 0.996009 3.797871 10.959164 0.462935 1.289063 -0.705902 0.020323 0.010520 -0.017101 0.028568 0.000853 -0.003091 -0.010510 0.010927 -0.038464 -0.018677 0.005839 0.012838 1.878289 1.923645 0.236356 -0.325158 1.706955 -0.184717 2.004267 -0.000316 40 H 1.443270 10.712883 54.126749 0.124986 0.941860 0.67345526E+01 0.63799172E+02 1.640564 1.552317 -0.773418 2.512914 0.998837 3.473514 9.786047 0.481855 1.341786 -0.695422 -0.000543 -0.031542 0.003476 0.031737 0.001954 0.005710 0.000058 -0.003274 -0.024779 -0.010758 0.003516 0.007242 1.702574 1.332737 -0.143490 0.073333 2.333858 -0.295768 1.441127 0.000015 41 H 9.541412 0.637464 50.284782 0.112521 1.154765 0.89176476E+01 0.89708277E+02 1.790955 1.717822 -1.218134 2.288312 0.995463 3.699906 10.391147 0.490667 1.240901 -0.716381 0.005620 0.021940 0.019529 0.029905 -0.001366 0.012347 0.004224 0.001799 -0.010253 -0.014272 0.001754 0.012518 1.819803 1.579388 0.144872 0.111101 2.178942 0.392980 1.701079 -0.000014 42 H 9.953416 -0.002176 48.916667 0.147721 0.949993 0.67253283E+01 0.62050498E+02 1.508394 1.446441 -0.617844 2.605544 0.999976 2.917715 7.449872 0.569056 1.166593 -0.739205 0.020907 0.001338 -0.028992 0.035769 -0.002305 -0.001889 -0.001816 0.021501 0.014262 -0.013593 0.004320 0.009273 1.532437 1.674929 -0.020937 -0.373767 1.303199 -0.017693 1.619183 -0.000002 43 H 8.020890 4.448109 46.948831 0.087452 1.049054 0.74748329E+01 0.73347908E+02 1.797749 1.664983 -1.284363 2.255785 0.993774 3.961067 11.700787 0.448818 1.390751 -0.682968 0.010765 0.008965 -0.039762 0.042157 -0.004192 -0.003326 0.001886 0.025050 0.015412 -0.015862 0.003442 0.012420 1.873757 1.492197 0.086417 -0.179572 1.465349 -0.208232 2.663725 0.000529 44 H 9.732340 4.066283 48.416899 0.138924 0.946931 0.69406263E+01 0.66064789E+02 1.621721 1.566020 -1.018261 2.413496 0.998311 3.356264 9.392540 0.485632 1.325034 -0.699552 0.035597 0.000010 -0.009494 0.036842 -0.002336 -0.001729 -0.002074 0.017649 0.024233 -0.013411 0.004543 0.008867 1.624365 2.029761 0.082941 -0.195533 1.314153 -0.052030 1.529182 0.000442 45 H 7.039868 3.675755 51.321801 0.131232 0.862298 0.62455273E+01 0.58193176E+02 1.550000 1.505720 -0.945806 2.445904 0.998031 3.395088 9.556390 0.482895 1.361290 -0.691353 -0.007378 -0.011229 0.032546 0.035210 -0.001912 -0.001028 -0.008080 0.027147 0.030250 -0.020885 0.008611 0.012274 1.556938 1.372596 0.060716 -0.138956 1.331816 -0.082368 1.966403 0.000417 46 H 5.398133 4.058668 49.810002 0.102956 0.977405 0.69475696E+01 0.66128541E+02 1.654590 1.562199 -0.835070 2.486837 0.999159 3.445557 9.633274 0.488516 1.317258 -0.700782 -0.045832 -0.002582 0.018889 0.049639 -0.004639 -0.008770 -0.004517 0.026898 0.018461 -0.018826 0.001521 0.017305 1.688706 2.266112 0.006346 -0.236358 1.331432 0.028732 1.468574 0.000726 47 H 10.517409 3.361374 50.547160 0.124621 1.066963 0.83767374E+01 0.83073742E+02 1.722616 1.688424 -0.883713 2.455003 0.998073 3.497979 9.798394 0.483947 1.276202 -0.710392 0.022562 0.003348 -0.012889 0.026199 -0.000222 0.001516 0.001632 0.003173 0.010775 -0.003834 -0.000569 0.004403 1.723179 2.072293 -0.016739 -0.233557 1.454104 0.062017 1.643141 0.000025 48 H 9.472326 2.680396 51.496719 0.123656 0.998609 0.75433758E+01 0.73182727E+02 1.671789 1.618347 -0.842177 2.471262 0.998159 3.512663 9.866950 0.484902 1.301994 -0.703874 -0.005630 -0.016816 0.018703 0.025774 -0.001295 -0.001057 -0.004807 -0.002990 0.006658 -0.004841 -0.001355 0.006196 1.694873 1.465265 0.272080 -0.027114 2.088164 -0.234097 1.531191 -0.000121 49 H 9.064718 4.780983 52.514997 0.093721 0.949775 0.75101342E+01 0.72962404E+02 1.622782 1.621523 -0.876864 2.446297 0.996992 3.679042 10.426529 0.480203 1.312895 -0.700650 -0.023357 -0.004251 0.017533 0.029513 0.002084 -0.004052 0.000418 0.006510 0.008738 -0.005669 -0.000880 0.006549 1.606213 1.913838 -0.094640 -0.214287 1.387422 0.098640 1.517380 0.000007 50 H 7.041125 4.047790 60.123965 0.100291 1.007290 0.71859530E+01 0.69673415E+02 1.741993 1.627769 -1.198827 2.307546 0.995165 3.776942 11.013426 0.456868 1.382715 -0.685415 0.026941 -0.035522 0.014761 0.046963 -0.005856 0.009834 -0.000432 -0.007311 0.020125 -0.013938 0.001258 0.012679 1.787786 1.750341 -0.477138 0.166354 2.138545 -0.208017 1.474473 -0.000394 51 H 6.848312 5.741531 61.604527 0.134595 0.888713 0.64909491E+01 0.60857817E+02 1.564479 1.522380 -0.845528 2.495126 0.999239 3.331807 9.303414 0.487898 1.338965 -0.696586 0.018731 -0.002270 0.029882 0.035341 -0.011968 0.009761 0.002770 -0.011661 0.023842 -0.020640 0.007482 0.013158 1.571377 1.547897 -0.026186 0.260997 1.324670 -0.025680 1.841565 -0.000073 52 H 4.427788 7.616938 59.018228 0.143694 0.895753 0.64819248E+01 0.61302785E+02 1.619113 1.555650 -1.157937 2.345032 0.996862 3.548678 10.249785 0.462571 1.400075 -0.682669 -0.021219 0.026282 -0.006709 0.034438 -0.006976 0.003430 0.010228 -0.001930 0.012560 -0.014260 0.001972 0.012288 1.629905 1.658076 -0.388793 0.209333 1.708841 -0.166855 1.522798 -0.000083 53 H 4.662052 5.833996 57.631372 0.084955 1.064504 0.76966061E+01 0.75842719E+02 1.799625 1.678892 -1.227642 2.287993 0.993909 3.871360 11.344459 0.452599 1.373339 -0.687249 -0.026510 0.002780 -0.036814 0.045451 -0.005832 0.009227 0.002547 -0.006801 0.004887 -0.013398 0.004563 0.008836 1.860848 1.745470 -0.072474 0.450706 1.426928 -0.023022 2.410145 -0.000099 54 H 6.362197 8.265281 61.898141 0.114375 1.001317 0.74887176E+01 0.72495419E+02 1.668420 1.606744 -0.867996 2.456468 0.997344 3.558668 9.974096 0.489424 1.292759 -0.705371 0.018883 0.001082 0.018355 0.026356 0.000748 0.004918 -0.002776 0.007230 -0.001200 -0.006290 -0.000851 0.007141 1.701747 2.222639 0.154123 0.191445 1.381285 0.123631 1.501317 -0.000004 55 H 5.255564 8.891867 60.973570 0.127939 0.959648 0.72563596E+01 0.68808682E+02 1.555459 1.533400 -0.637673 2.576560 0.999952 3.186451 8.477227 0.531567 1.215132 -0.725601 -0.015389 0.020563 -0.012616 0.028615 -0.002737 0.001622 -0.005109 -0.002368 0.004588 -0.004656 -0.002480 0.007137 1.552369 1.389408 -0.153732 0.019419 1.763852 -0.197998 1.503845 -0.000005 56 H 3.647743 7.566898 62.016836 0.096802 0.975492 0.78008801E+01 0.76418801E+02 1.647555 1.649637 -0.876972 2.447267 0.997193 3.647422 10.339486 0.477953 1.308172 -0.702120 -0.022523 0.004563 -0.017332 0.028784 -0.002004 0.003914 0.000144 0.005764 0.007308 -0.005034 -0.001104 0.006137 1.628352 1.915414 0.114894 0.189398 1.403635 0.119783 1.566008 -0.000009 57 H 2.856394 1.055189 50.266041 0.293066 0.579270 0.36844888E+01 0.30224763E+02 1.225660 1.185766 -1.027726 2.499654 0.999932 2.547013 6.827869 0.521757 1.431042 -0.679663 -0.031434 0.008677 0.018881 0.037681 -0.004467 -0.000053 0.003268 0.042625 0.017002 -0.024953 0.006000 0.018954 1.242639 1.309905 -0.058959 -0.199592 1.085012 0.070422 1.333002 -0.000015 58 H 5.636794 1.184639 53.770664 0.288184 0.614503 0.39499613E+01 0.33306027E+02 1.304654 1.246788 -1.252734 2.355838 0.998999 2.940341 8.259716 0.492212 1.475788 -0.667668 -0.016407 0.004423 0.018714 0.025278 -0.001819 0.002779 -0.000708 0.014184 0.028410 -0.012063 0.001564 0.010499 1.329035 1.465551 -0.147486 -0.195446 1.147712 0.130376 1.373842 -0.000095 59 H 7.882090 0.269780 48.254475 0.292174 0.559980 0.35228584E+01 0.28632588E+02 1.206996 1.166187 -1.003028 2.514143 0.999872 2.544468 6.833108 0.520557 1.447680 -0.676376 -0.000808 -0.001439 -0.040867 0.040901 -0.007624 -0.001739 -0.001197 0.034435 0.061919 -0.029197 0.008340 0.020858 1.226452 1.081814 -0.024165 0.062836 1.027490 -0.056915 1.570053 0.000041 60 H 3.770842 8.545939 51.590426 0.399981 0.450668 0.25777539E+01 0.19570790E+02 1.065218 1.007639 -1.234810 2.429185 0.999659 2.392527 6.414656 0.546184 1.477067 -0.666334 0.007327 -0.005273 -0.000565 0.009044 -0.007353 0.005351 0.009022 0.006551 0.018022 -0.016038 0.005022 0.011016 1.095565 0.933622 -0.043736 0.048995 1.281526 -0.279263 1.071547 -0.000002 61 H 5.484176 8.706937 6.932407 0.135002 1.062197 0.78917046E+01 0.76623058E+02 1.685719 1.613761 -0.722151 2.538966 0.999812 3.259978 8.852252 0.509775 1.237482 -0.720390 0.000709 0.023889 0.035771 0.043020 0.000746 0.005914 0.011921 -0.016640 0.002535 -0.013026 -0.004449 0.017474 1.714603 1.409816 0.065160 0.008499 2.184295 0.117928 1.549696 0.000024 62 H 4.482429 7.685471 6.288956 0.118227 1.012727 0.78757867E+01 0.78353038E+02 1.770264 1.717004 -1.306150 2.253774 0.992442 3.948133 11.769844 0.438596 1.403718 -0.680910 -0.028296 -0.006106 -0.008666 0.030217 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3.699085 10.387127 0.490855 1.240573 -0.716452 0.016160 -0.015724 0.019513 0.029819 0.001466 -0.002505 -0.012836 0.001474 -0.010280 -0.014306 0.001764 0.012542 1.819217 1.902963 -0.331886 0.284652 1.854117 -0.292562 1.700571 -0.000013 66 H 1.301958 2.259409 7.269750 0.147788 0.950078 0.67260533E+01 0.62058952E+02 1.508473 1.446510 -0.617956 2.605508 0.999976 2.917812 7.450262 0.569047 1.166577 -0.739207 -0.009247 -0.018701 -0.028928 0.035666 0.010459 -0.000591 0.002601 -0.006777 0.014294 -0.013598 0.004281 0.009317 1.532524 1.414329 0.171450 0.171558 1.563980 0.332581 1.619263 -0.000001 67 H 6.122280 1.707882 5.301914 0.087395 1.048620 0.74706491E+01 0.73295882E+02 1.797271 1.664537 -1.284431 2.255916 0.993779 3.959637 11.695317 0.448875 1.390784 -0.682970 0.002429 -0.013878 -0.039786 0.042207 0.013002 0.003273 0.001942 -0.005257 0.015328 -0.015902 0.003439 0.012463 1.873261 1.396863 -0.031594 -0.090539 1.559884 0.259530 2.663035 0.000529 68 H 4.935884 0.416636 6.769982 0.139017 0.946514 0.69369110E+01 0.66020246E+02 1.621231 1.565595 -1.018735 2.413321 0.998303 3.355374 9.389238 0.485703 1.325025 -0.699556 -0.017732 -0.030792 -0.009471 0.036773 0.008826 -0.000943 0.002545 -0.004759 0.024249 -0.013429 0.004552 0.008876 1.623861 1.420852 0.268195 0.052646 1.921954 0.195223 1.528778 0.000442 69 H 5.943913 2.943650 9.674884 0.131332 0.861323 0.62373246E+01 0.58102965E+02 1.549524 1.505297 -0.947866 2.445346 0.998008 3.393844 9.554608 0.482646 1.362314 -0.691160 -0.006007 0.011966 0.032515 0.035164 0.012738 -0.006517 0.004931 -0.010241 0.030112 -0.020900 0.008659 0.012241 1.556449 1.289122 -0.012691 -0.001827 1.414590 0.161414 1.965635 0.000420 70 H 7.096393 4.173978 8.163086 0.102632 0.977884 0.69509836E+01 0.66163658E+02 1.654557 1.562136 -0.833523 2.487326 0.999184 3.445718 9.631298 0.488776 1.316506 -0.700940 0.020744 0.041073 0.018903 0.049746 0.013983 0.000469 0.009850 -0.005461 0.018505 -0.018849 0.001532 0.017317 1.688684 1.559575 0.401595 0.143087 2.037974 0.190353 1.468503 0.000725 71 H 3.932880 0.089202 8.900243 0.124723 1.066625 0.83731994E+01 0.83029033E+02 1.722176 1.688005 -0.883258 2.455204 0.998091 3.497280 9.795540 0.484039 1.276107 -0.710413 -0.008331 -0.021226 -0.012851 0.026175 0.001496 0.000684 -0.002127 -0.001123 0.010706 -0.003838 -0.000541 0.004379 1.722737 1.622746 0.275944 0.170431 1.902720 0.171212 1.642744 0.000025 72 H 3.865679 1.334759 9.849803 0.123716 0.998392 0.75415349E+01 0.73162234E+02 1.671743 1.618314 -0.842552 2.471181 0.998154 3.512344 9.866683 0.484822 1.302258 -0.703820 -0.011682 0.013257 0.018783 0.025788 -0.000682 -0.003620 0.003307 0.003773 0.006601 -0.004823 -0.001363 0.006187 1.694820 1.696772 -0.405734 -0.189162 1.856540 0.140509 1.531150 -0.000122 73 H 5.888644 0.637464 10.868080 0.093767 0.950143 0.75139730E+01 0.73009366E+02 1.623173 1.621905 -0.877139 2.446086 0.996983 3.680062 10.430269 0.480158 1.312842 -0.700654 0.007981 0.022382 0.017449 0.029481 0.001747 0.002401 0.003317 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-1.740340 6.430123 15.713331 0.087453 1.049053 0.74748248E+01 0.73347808E+02 1.797748 1.664982 -1.284364 2.255785 0.993774 3.961065 11.700779 0.448818 1.390751 -0.682968 -0.010765 -0.008965 -0.039762 0.042157 -0.004192 0.003326 -0.001886 0.025050 0.015412 -0.015862 0.003442 0.012420 1.873756 1.492196 0.086417 0.179572 1.465348 0.208232 2.663722 0.000529 116 H -3.451790 6.811949 17.181399 0.138924 0.946928 0.69405986E+01 0.66064458E+02 1.621718 1.566017 -1.018261 2.413498 0.998311 3.356256 9.392512 0.485633 1.325034 -0.699552 -0.035597 -0.000010 -0.009494 0.036842 -0.002336 0.001729 0.002073 0.017649 0.024233 -0.013410 0.004543 0.008867 1.624362 2.029757 0.082941 0.195533 1.314150 0.052030 1.529179 0.000442 117 H -0.759318 7.202477 20.086301 0.131232 0.862300 0.62455470E+01 0.58193411E+02 1.550003 1.505723 -0.945809 2.445903 0.998031 3.395094 9.556414 0.482894 1.361290 -0.691353 0.007378 0.011229 0.032546 0.035210 -0.001912 0.001028 0.008080 0.027147 0.030250 -0.020885 0.008611 0.012274 1.556941 1.372598 0.060716 0.138956 1.331819 0.082369 1.966408 0.000417 118 H 0.882417 6.819564 18.574502 0.102956 0.977405 0.69475683E+01 0.66128520E+02 1.654589 1.562198 -0.835067 2.486838 0.999160 3.445555 9.633265 0.488517 1.317258 -0.700782 0.045832 0.002582 0.018890 0.049639 -0.004639 0.008770 0.004517 0.026899 0.018461 -0.018827 0.001521 0.017305 1.688706 2.266111 0.006346 0.236358 1.331432 -0.028732 1.468574 0.000726 119 H -4.236859 7.516858 19.311660 0.124622 1.066962 0.83767257E+01 0.83073590E+02 1.722614 1.688422 -0.883712 2.455003 0.998073 3.497975 9.798378 0.483947 1.276201 -0.710392 -0.022562 -0.003348 -0.012889 0.026199 -0.000222 -0.001516 -0.001632 0.003173 0.010774 -0.003834 -0.000569 0.004403 1.723177 2.072290 -0.016739 0.233557 1.454103 -0.062017 1.643139 0.000025 120 H -3.191776 8.197836 20.261219 0.123656 0.998610 0.75433779E+01 0.73182742E+02 1.671788 1.618346 -0.842175 2.471262 0.998160 3.512662 9.866942 0.484903 1.301992 -0.703874 0.005630 0.016816 0.018703 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2.612951 30.662641 0.114375 1.001319 0.74887324E+01 0.72495596E+02 1.668421 1.606746 -0.868002 2.456465 0.997344 3.558672 9.974109 0.489424 1.292758 -0.705371 -0.018883 -0.001082 0.018355 0.026356 0.000748 -0.004918 0.002776 0.007230 -0.001199 -0.006290 -0.000851 0.007141 1.701748 2.222641 0.154123 -0.191446 1.381286 -0.123631 1.501318 -0.000003 127 H 1.024986 1.986365 29.738070 0.127939 0.959652 0.72564017E+01 0.68809187E+02 1.555463 1.533405 -0.637675 2.576558 0.999952 3.186460 8.477260 0.531566 1.215132 -0.725601 0.015389 -0.020563 -0.012616 0.028615 -0.002737 -0.001622 0.005109 -0.002367 0.004588 -0.004656 -0.002480 0.007136 1.552373 1.389412 -0.153733 -0.019419 1.763858 0.197999 1.503850 -0.000005 128 H 2.632807 3.311334 30.781336 0.096802 0.975492 0.78008803E+01 0.76418793E+02 1.647554 1.649637 -0.876970 2.447268 0.997193 3.647421 10.339478 0.477953 1.308170 -0.702120 0.022523 -0.004563 -0.017332 0.028784 -0.002004 -0.003914 -0.000144 0.005764 0.007307 -0.005034 -0.001104 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4.218645 8.581837 39.873365 0.112705 1.154478 0.89145201E+01 0.89666075E+02 1.790382 1.717296 -1.217718 2.288449 0.995460 3.699073 10.387097 0.490854 1.240577 -0.716451 -0.016160 0.015725 0.019514 0.029819 0.001466 0.002505 0.012836 0.001474 -0.010280 -0.014306 0.001764 0.012542 1.819213 1.902958 -0.331884 -0.284651 1.854113 0.292561 1.700567 -0.000001 138 H 4.978592 8.618823 38.505250 0.147788 0.950076 0.67260377E+01 0.62058756E+02 1.508470 1.446506 -0.617953 2.605509 0.999976 2.917809 7.450245 0.569049 1.166575 -0.739207 0.009247 0.018702 -0.028928 0.035666 0.010459 0.000591 -0.002601 -0.006778 0.014295 -0.013598 0.004281 0.009317 1.532521 1.414325 0.171450 -0.171558 1.563977 -0.332579 1.619259 0.000006 139 H 0.158270 9.170350 36.537414 0.087395 1.048619 0.74706387E+01 0.73295748E+02 1.797268 1.664535 -1.284426 2.255919 0.993779 3.959633 11.695299 0.448875 1.390784 -0.682970 -0.002429 0.013878 -0.039786 0.042207 0.013002 -0.003273 -0.001942 -0.005257 0.015328 -0.015902 0.003439 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-0.877136 2.446088 0.996983 3.680055 10.430242 0.480159 1.312842 -0.700654 -0.007981 -0.022382 0.017449 0.029481 0.001747 -0.002401 -0.003317 -0.006948 0.008866 -0.005722 -0.000864 0.006586 1.606599 1.601384 0.275411 -0.192638 1.700692 -0.136292 1.517720 0.000008 146 H 0.015073 8.121688 49.712548 0.100341 1.006950 0.71831847E+01 0.69639749E+02 1.741610 1.627471 -1.198676 2.307714 0.995170 3.776197 11.010654 0.456904 1.382740 -0.685413 0.044210 0.005545 0.014736 0.046930 -0.000230 0.005281 0.008313 0.013808 0.020082 -0.013944 0.001271 0.012673 1.787371 2.454019 0.070448 0.263118 1.433938 0.040009 1.474157 0.000250 147 H -1.548156 8.801578 51.193110 0.134438 0.889898 0.65015663E+01 0.60979511E+02 1.565451 1.523268 -0.844216 2.495312 0.999241 3.334195 9.310396 0.487949 1.338339 -0.696699 0.011415 0.015115 0.029933 0.035423 0.000934 0.002447 0.009892 0.026598 0.023913 -0.020698 0.007534 0.013164 1.572361 1.403944 0.109895 0.152951 1.470267 0.213444 1.842871 0.000044 148 H -4.382568 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20.579685 0.23949758E+03 0.49413784E+04 7.106220 5.648768 -0.273963 1.982590 0.999212 22.098844 63.220856 0.594185 0.499617 -0.998199 -0.039477 -0.011567 0.002878 0.041237 0.003766 0.001755 -0.053354 -0.143501 -0.097354 -0.057440 -0.050825 0.108265 7.775031 9.336482 0.468843 0.168010 5.164308 2.092929 8.824305 0.000929 306 C 8.087464 6.195153 33.107131 -0.179241 28.441764 0.40731697E+03 0.94825258E+04 8.227396 6.740725 -0.192926 1.936134 0.998614 29.184598 85.278144 0.628930 0.418323 -1.056117 0.044336 -0.090899 -0.048996 0.112378 -0.037963 0.001506 0.040818 -0.058082 -0.080960 -0.055683 -0.018782 0.074465 9.211772 8.200269 0.378993 -2.116298 7.691854 1.257364 11.743193 0.000185 307 C 7.344475 5.891650 34.385913 0.617387 21.331385 0.25541828E+03 0.53227738E+04 7.171053 5.733469 -0.066637 2.040280 0.999663 22.200519 62.570806 0.608984 0.482630 -1.013029 0.000136 -0.010603 0.039720 0.041111 0.052155 0.051633 0.042506 0.030848 0.012350 -0.056938 -0.042328 0.099265 7.920485 6.930575 -0.802327 -2.798842 7.558596 -1.411137 9.272284 -0.000589 308 C -4.614320 8.083614 28.815373 -0.190825 27.808222 0.39738451E+03 0.91491091E+04 8.005632 6.609887 -0.024611 1.992806 0.998742 28.634603 81.877107 0.645253 0.412295 -1.065200 0.041864 -0.108200 -0.057697 0.129572 -0.056731 -0.031040 0.023228 -0.087864 -0.001319 -0.076134 -0.009937 0.086071 8.860515 8.675877 1.106302 0.870035 11.358864 0.924381 6.546805 0.000018 309 C -3.468120 8.852705 29.485687 0.649821 20.708690 0.24152551E+03 0.49380645E+04 6.979035 5.538864 -0.085180 2.047407 0.999393 21.082363 57.880204 0.628931 0.476332 -1.021569 0.010148 0.037172 0.044348 0.058749 -0.026927 0.014308 -0.042148 -0.078633 -0.002485 -0.047296 -0.027096 0.074391 7.747793 8.167139 1.906718 0.380652 7.815244 3.274104 7.260997 -0.000003 310 C 4.943421 4.624336 27.015584 0.088163 25.981383 0.36058255E+03 0.81671138E+04 7.898789 6.550787 -0.077566 1.989732 0.998533 27.008499 78.610611 0.605939 0.446286 -1.036054 0.010304 -0.034099 0.038064 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0.162042 2.034750 0.998452 29.577830 85.857715 0.607605 0.423073 -1.059028 0.026257 -0.000394 -0.005448 0.026819 0.000460 0.010392 0.003492 0.025188 0.043834 -0.020264 -0.001320 0.021584 8.684476 6.773576 -2.775282 -0.089041 9.223601 1.689767 10.056250 0.004373 314 C 5.907485 3.411414 28.693555 0.096865 25.064626 0.34255498E+03 0.76273448E+04 7.586625 6.302974 0.165610 2.070325 0.999713 26.227012 74.639552 0.632515 0.434903 -1.047224 -0.001924 0.027895 -0.044181 0.052286 0.014219 0.013017 -0.027237 0.029909 -0.066125 -0.046615 0.014835 0.031779 8.131748 5.735910 -2.207801 0.365118 8.121422 1.166403 10.537912 0.000017 315 C 4.682150 6.638985 30.210976 -0.254685 28.303865 0.42555868E+03 0.99918810E+04 8.175514 6.864505 -0.138867 1.954341 0.997173 29.538126 85.990628 0.628243 0.415232 -1.060664 -0.057622 -0.051982 0.035215 0.085221 -0.016039 -0.009805 0.006961 0.006415 0.077331 -0.029259 -0.001753 0.031013 9.137181 9.433317 -1.259979 -3.214957 7.678083 2.237810 10.300143 0.000139 316 C 5.165752 3.251504 39.068739 0.106281 24.832095 0.33663242E+03 0.74859735E+04 7.623739 6.301131 0.049069 2.041164 0.999356 26.143992 75.110911 0.622732 0.442295 -1.039601 -0.005877 -0.032523 -0.034862 0.048037 -0.024425 0.028367 0.016028 0.011572 -0.059241 -0.048725 0.010097 0.038628 8.201783 6.591326 1.952565 -2.151882 8.349509 0.835308 9.664515 -0.001020 317 C 4.331067 2.654289 39.963323 -0.204049 29.230587 0.45556844E+03 0.10850243E+05 8.253188 7.166583 0.132454 2.024008 0.998407 29.664397 86.194839 0.608301 0.422768 -1.058828 -0.003925 0.024043 -0.008742 0.025883 -0.010277 -0.007842 0.008195 -0.014987 0.038405 -0.019507 -0.001559 0.021065 8.663299 7.051082 2.143690 -2.206401 9.849959 -0.258282 9.088854 -0.001150 318 C 3.730019 1.447893 39.655341 0.188627 28.557789 0.39535518E+03 0.90486452E+04 8.316270 6.778697 -0.051415 2.015502 0.999425 25.198474 70.757894 0.614008 0.435849 -1.055395 -0.017720 -0.017857 0.019601 0.031892 -0.000234 -0.003986 -0.022654 -0.013445 0.022068 -0.018573 -0.009586 0.028159 9.248820 6.848279 2.216338 -3.196908 9.683087 -1.174994 11.215094 0.000299 319 C 4.089894 0.857205 38.438406 -0.198365 30.199351 0.45288058E+03 0.10767388E+05 8.430704 7.125502 0.189800 2.045305 0.998551 29.525154 85.640112 0.612775 0.420415 -1.060591 0.003183 -0.002458 -0.008877 0.009745 0.005224 0.006887 -0.011996 -0.008586 -0.034139 -0.020079 0.004402 0.015677 8.958668 6.522428 1.362254 -2.843951 9.048833 0.793702 11.304742 -0.000858 320 C 4.949073 1.525128 37.612540 0.071222 26.102720 0.36596376E+03 0.83190650E+04 7.888943 6.576660 -0.008736 2.002827 0.999336 27.344310 79.710774 0.607947 0.443204 -1.037936 0.008633 0.032990 0.033182 0.047581 -0.022408 0.020596 0.025712 0.005539 -0.000808 -0.046093 0.021709 0.024384 8.434362 6.003594 1.854726 -2.007424 9.442807 0.559815 9.856686 0.000096 321 C 2.794845 0.731017 40.630514 -0.244011 28.233403 0.42247406E+03 0.98707468E+04 8.105662 6.800463 0.035813 2.008198 0.998350 29.164219 83.839070 0.638628 0.410495 -1.067017 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0.60153957E+04 7.652032 5.948103 -0.300728 1.937236 0.999657 23.708023 68.395491 0.605983 0.472155 -1.015528 0.006215 -0.010269 -0.001009 0.012045 -0.007927 -0.008923 -0.008812 -0.025448 -0.055722 -0.025437 0.000249 0.025188 8.468516 11.436372 -1.398240 -1.010330 4.770270 0.789807 9.198906 -0.000037 325 C 3.125202 0.765828 48.284461 -0.196083 28.486602 0.41240853E+03 0.96441359E+04 8.245817 6.806461 -0.207954 1.928484 0.998356 29.581586 87.020651 0.621762 0.421256 -1.052829 0.040632 0.039506 0.079875 0.097938 -0.005255 0.027394 0.049411 0.062590 0.236344 -0.087732 -0.011641 0.099373 9.075222 6.591528 0.499414 0.409511 9.661889 -2.270479 10.972250 0.002915 326 C 3.306082 1.979838 47.435480 0.648446 20.587202 0.23960940E+03 0.49442381E+04 7.107612 5.649874 -0.274265 1.982388 0.999217 22.104428 63.239348 0.594163 0.499580 -0.998223 0.009749 0.040013 0.002937 0.041288 -0.064190 -0.047183 0.025302 0.065300 -0.097820 -0.057517 -0.051047 0.108564 7.776525 5.802667 1.572616 1.728870 8.701317 -1.192403 8.825592 0.000920 327 C 7.601978 0.776706 53.930590 -0.179363 28.448980 0.40744621E+03 0.94863682E+04 8.228924 6.741863 -0.192732 1.936153 0.998617 29.189152 85.297594 0.628862 0.418332 -1.056102 -0.101373 0.007013 -0.048710 0.112687 -0.006350 0.034861 -0.021543 0.094525 -0.081596 -0.055549 -0.019066 0.074615 9.213583 7.491856 0.030584 2.147985 8.403019 1.204634 11.745875 0.000200 328 C 7.710631 1.571905 55.209371 0.617483 21.330642 0.25540687E+03 0.53225438E+04 7.171206 5.733561 -0.066291 2.040359 0.999666 22.200670 62.573852 0.608936 0.482667 -1.012996 -0.009238 0.005313 0.039851 0.041251 -0.012816 0.010989 -0.065922 -0.105511 0.011893 -0.056748 -0.042410 0.099158 7.920668 8.096557 0.129490 0.177667 6.392868 3.129467 9.272580 -0.000609 329 C 3.027225 10.832543 49.638832 -0.190861 27.810658 0.39742977E+03 0.91503384E+04 8.005458 6.609733 -0.023402 1.993131 0.998752 28.637179 81.883165 0.645343 0.412229 -1.065251 -0.114540 0.017977 -0.057773 0.129538 -0.009638 0.035595 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49.517013 0.096526 25.074215 0.34272299E+03 0.76320607E+04 7.588661 6.304599 0.164626 2.069920 0.999714 26.233440 74.663875 0.632419 0.434914 -1.047212 0.025231 -0.012219 -0.044070 0.052231 0.005783 -0.030121 0.002291 -0.039809 -0.065942 -0.046648 0.014808 0.031840 8.133969 9.438852 0.070972 0.828034 4.421350 -0.899731 10.541706 0.000015 336 C 9.689004 3.503879 51.034434 -0.254612 28.305712 0.42558993E+03 0.99930338E+04 8.176702 6.865400 -0.140461 1.953847 0.997158 29.540415 86.005721 0.628100 0.415309 -1.060589 -0.016078 0.075851 0.035258 0.085177 0.010954 0.010779 0.004981 0.024886 0.077337 -0.029482 -0.001457 0.030939 9.138621 9.209553 1.390449 3.546358 7.904601 1.665863 10.301710 0.000151 337 C 6.513558 4.778807 59.892197 0.106487 24.827790 0.33656401E+03 0.74839710E+04 7.622520 6.300269 0.049277 2.041272 0.999367 26.140660 75.095625 0.622816 0.442264 -1.039634 -0.025262 0.021415 -0.034869 0.048090 0.017067 -0.000324 -0.032473 0.036707 -0.059464 -0.048649 0.010100 0.038549 8.200400 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-0.001754 0.031013 9.137195 9.433329 -1.259983 3.214969 7.678091 -2.237815 10.300164 0.000137 379 C 1.114798 7.626728 7.833239 0.106275 24.832275 0.33663557E+03 0.74860622E+04 7.623781 6.301166 0.049064 2.041161 0.999356 26.144113 75.111392 0.622730 0.442296 -1.039601 0.005880 0.032521 -0.034863 0.048037 -0.024423 -0.028367 -0.016027 0.011569 -0.059240 -0.048724 0.010099 0.038625 8.201827 6.591363 1.952576 2.151902 8.349550 -0.835308 9.664568 0.000587 380 C 1.949483 8.223943 8.727823 -0.204051 29.230652 0.45556968E+03 0.10850279E+05 8.253195 7.166589 0.132460 2.024009 0.998407 29.664454 86.195029 0.608301 0.422767 -1.058828 0.003927 -0.024044 -0.008744 0.025884 -0.010277 0.007843 -0.008196 -0.014988 0.038408 -0.019507 -0.001559 0.021067 8.663305 7.051089 2.143694 2.206404 9.849971 0.258285 9.088855 0.000811 381 C 2.550531 9.430339 8.419841 0.188627 28.557806 0.39535551E+03 0.90486543E+04 8.316271 6.778698 -0.051411 2.015503 0.999425 25.198486 70.757927 0.614008 0.435849 -1.055395 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8.105653 6.800456 0.035821 2.008201 0.998350 29.164203 83.838968 0.638629 0.410495 -1.067017 -0.068329 0.030672 0.036133 0.083158 0.007986 0.007566 0.000371 -0.028844 0.063990 -0.028210 0.005529 0.022681 9.120423 7.623654 -0.289577 0.431233 9.526689 3.867887 10.210925 0.000071 385 C 1.555692 10.050399 18.888732 0.560504 23.019008 0.27072213E+03 0.57495650E+04 7.540893 5.868820 -0.308147 1.937451 0.999663 23.545361 67.960500 0.604485 0.477100 -1.011500 0.003217 -0.015728 -0.013594 0.021036 0.000417 -0.017517 0.003519 -0.028964 0.022407 -0.027196 0.009568 0.017628 8.413562 11.271921 -0.601238 -2.218138 4.512887 -0.373822 9.455878 -0.000028 386 C 0.133776 10.054750 20.735374 0.548124 24.327548 0.26291082E+03 0.55099509E+04 7.647932 5.652577 -0.068927 2.015366 0.999411 22.958700 64.556820 0.641285 0.455739 -1.029277 0.000646 -0.001730 0.001487 0.002370 -0.000737 -0.013844 0.009299 -0.035380 -0.047976 -0.027928 -0.000122 0.028050 8.842128 7.932491 -0.382457 -1.416593 4.525099 -1.372553 14.068794 0.000097 387 C -0.644384 10.427873 18.665710 0.544203 23.763711 0.28099751E+03 0.60153829E+04 7.652025 5.948098 -0.300732 1.937236 0.999657 23.708000 68.395411 0.605983 0.472156 -1.015528 -0.006215 0.010269 -0.001009 0.012046 -0.007927 0.008923 0.008812 -0.025449 -0.055722 -0.025437 0.000249 0.025188 8.468507 11.436360 -1.398238 1.010325 4.770266 -0.789805 9.198896 -0.000038 388 C 3.155348 10.112404 17.048961 -0.196081 28.486517 0.41240697E+03 0.96440889E+04 8.245797 6.806446 -0.207947 1.928487 0.998356 29.581520 87.020372 0.621763 0.421256 -1.052830 -0.040631 -0.039507 0.079875 0.097937 -0.005256 -0.027395 -0.049411 0.062589 0.236345 -0.087732 -0.011642 0.099374 9.075200 6.591514 0.499415 -0.409504 9.661869 2.270471 10.972216 0.002915 389 C 2.974468 8.898394 16.199980 0.648446 20.587181 0.23960910E+03 0.49442296E+04 7.107604 5.649868 -0.274259 1.982390 0.999217 22.104405 63.239240 0.594164 0.499579 -0.998223 -0.009748 -0.040013 0.002938 0.041288 -0.064189 0.047182 -0.025303 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-0.025653 0.000363 0.025290 8.469331 7.648482 3.586047 -1.189521 8.559782 -0.480037 9.199729 -0.000003 409 C 0.899375 3.089418 37.873044 -0.196291 28.498381 0.41262409E+03 0.96506857E+04 8.249199 6.809186 -0.209705 1.927881 0.998342 29.589844 87.059072 0.621492 0.421373 -1.052729 -0.013589 0.054988 0.079597 0.097694 0.029822 -0.029243 0.048349 -0.021951 0.235850 -0.087773 -0.011430 0.099203 9.079082 8.464848 -1.579976 2.172750 7.794768 -0.780496 10.977628 0.002926 410 C -0.061549 3.853070 37.024063 0.648900 20.574184 0.23942605E+03 0.49394446E+04 7.104493 5.647561 -0.273340 1.982872 0.999219 22.094708 63.202378 0.594316 0.499553 -0.998249 -0.029709 0.028376 0.002876 0.041184 0.060109 -0.045364 -0.028220 0.078096 -0.097736 -0.057320 -0.050863 0.108183 7.773070 6.611774 -2.040328 1.896141 7.885123 0.900563 8.822312 0.000924 411 C 3.128342 6.971859 43.519173 -0.179417 28.450255 0.40747073E+03 0.94871754E+04 8.229983 6.742799 -0.193592 1.935880 0.998611 29.190315 85.304798 0.628710 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0.24160707E+03 0.49400876E+04 6.979903 5.539519 -0.085518 2.047223 0.999402 21.085900 57.889644 0.628949 0.476284 -1.021608 0.037138 0.009768 0.044327 0.058647 0.047562 -0.029445 -0.033608 -0.007363 -0.002307 -0.047378 -0.027195 0.074573 7.748808 9.556117 -1.105795 3.026396 6.428613 1.307487 7.261693 -0.000003 415 C 0.195953 8.909272 37.427626 0.088338 25.976503 0.36050101E+03 0.81648412E+04 7.897832 6.549970 -0.076658 1.990035 0.998536 27.006026 78.602498 0.605984 0.446276 -1.036055 -0.024315 -0.025983 0.038367 0.052329 -0.026044 -0.008979 -0.019896 0.015538 -0.025964 -0.038330 0.006150 0.032180 8.523586 5.458821 1.886464 1.550228 8.697741 0.427953 11.414198 -0.001462 416 C 0.915076 9.695768 38.310965 -0.213222 30.344858 0.44110201E+03 0.10390301E+05 8.350916 6.943302 0.388290 2.102287 0.999564 29.400481 84.135239 0.634443 0.409849 -1.070257 -0.004487 0.001533 -0.011390 0.012338 0.012336 -0.000588 -0.002856 -0.006025 -0.063961 -0.021559 -0.001952 0.023510 8.994372 5.803320 1.839584 2.143921 8.590831 0.689430 12.588967 0.004501 417 C 0.997351 9.350928 39.641598 0.206473 27.770705 0.37593643E+03 0.85144210E+04 8.216864 6.648132 -0.073018 2.014794 0.999588 24.904294 70.045290 0.613408 0.440876 -1.050164 0.021386 0.020524 0.024793 0.038643 -0.003959 0.005281 0.018974 -0.014062 -0.015356 -0.020781 -0.001808 0.022589 9.144734 6.037478 2.521257 2.344942 9.408834 1.902350 11.987890 -0.004521 418 C 0.320936 8.205450 40.022671 -0.200741 29.383400 0.45704887E+03 0.10890104E+05 8.283926 7.179990 0.162171 2.034772 0.998456 29.578669 85.854897 0.607744 0.422977 -1.059109 0.012936 -0.022950 -0.005320 0.026877 -0.011210 0.008057 -0.007400 -0.011797 0.043834 -0.020282 -0.001338 0.021619 8.683705 6.206945 2.448048 1.418386 9.788271 0.921395 10.055900 0.004374 419 C -0.372437 7.467906 39.105597 0.097291 25.058752 0.34245297E+03 0.76245493E+04 7.585852 6.302411 0.165698 2.070405 0.999714 26.222737 74.626210 0.632483 0.434954 -1.047187 0.023126 0.015527 -0.043939 0.052024 -0.019984 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8.412965 5.681604 2.625948 1.433069 10.102167 1.734155 9.455124 -0.000027 428 C 2.494006 5.966710 52.147043 0.547949 24.335594 0.26301428E+03 0.55126076E+04 7.649217 5.653430 -0.068571 2.015394 0.999419 22.963022 64.569774 0.641287 0.455697 -1.029310 -0.001257 0.001377 -0.001375 0.002317 -0.015537 -0.001137 0.016537 0.016524 -0.047802 -0.027791 -0.000089 0.027881 8.843682 5.046413 1.284320 1.897438 7.412864 0.540461 14.071770 0.000098 429 C 2.428061 5.106242 54.216707 0.544051 23.768100 0.28105483E+03 0.60168860E+04 7.652740 5.948560 -0.300452 1.937277 0.999657 23.710332 68.402573 0.605984 0.472133 -1.015545 0.005922 -0.010534 0.001054 0.012130 -0.015058 -0.012263 -0.003418 -0.001149 -0.055831 -0.025653 0.000363 0.025290 8.469335 5.226350 2.187626 0.179035 10.981917 -1.270175 9.199737 -0.000037 430 C 4.054723 8.554642 55.833456 -0.196287 28.498283 0.41262247E+03 0.96506375E+04 8.249177 6.809171 -0.209704 1.927882 0.998342 29.589779 87.058802 0.621493 0.421373 -1.052729 -0.054415 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7.170656 5.733132 -0.066105 2.040440 0.999656 22.198829 62.566778 0.608971 0.482657 -1.013005 0.000131 0.010415 -0.039559 0.040907 -0.052186 -0.051646 0.042495 0.030589 0.012396 -0.056908 -0.042357 0.099266 7.920033 6.930375 0.802489 2.798539 7.558083 -1.410882 9.271641 -0.000591 434 C 1.666230 2.794618 54.479085 -0.190821 27.806395 0.39734554E+03 0.91480455E+04 8.005471 6.609709 -0.024699 1.992789 0.998741 28.633752 81.875616 0.645236 0.412314 -1.065181 0.042097 0.108061 0.057882 0.129614 0.056691 0.030874 0.023466 -0.087693 -0.001430 -0.075917 -0.010186 0.086103 8.860362 8.675754 -1.106271 -0.869955 11.358756 0.924313 6.546576 -0.000029 435 C 2.812430 2.025527 53.808771 0.649310 20.714299 0.24160652E+03 0.49400740E+04 6.979897 5.539514 -0.085514 2.047225 0.999402 21.085881 57.889599 0.628949 0.476284 -1.021608 0.010110 -0.037047 -0.044326 0.058647 0.026969 -0.014383 -0.042305 -0.078700 -0.002307 -0.047378 -0.027195 0.074574 7.748802 8.168135 -1.907157 -0.380890 7.816591 3.274672 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-1.854690 2.007387 9.442880 0.560273 9.856249 0.000093 447 C -3.485705 10.147215 42.663945 -0.243536 28.224237 0.42225483E+03 0.98645009E+04 8.104224 6.798915 0.036431 2.008455 0.998356 29.158595 83.822471 0.638660 0.410521 -1.066983 0.068371 0.030622 -0.035999 0.083116 -0.008091 0.007678 -0.000465 -0.028685 0.063842 -0.028191 0.005496 0.022694 9.118819 7.623191 0.290550 0.430171 9.525036 -3.866927 10.208229 -0.000110 448 C -1.555692 10.050399 33.170227 0.560382 23.022538 0.27076590E+03 0.57506591E+04 7.541296 5.869030 -0.308147 1.937461 0.999661 23.546795 67.962990 0.604522 0.477057 -1.011534 -0.003343 -0.015699 0.013949 0.021265 -0.000319 -0.017532 -0.003387 -0.029169 0.021398 -0.027211 0.009802 0.017410 8.414122 11.272812 0.601390 -2.218632 4.513096 0.374031 9.456459 -0.000036 449 C -0.133776 10.054750 31.323584 0.547888 24.335830 0.26301705E+03 0.55127075E+04 7.649322 5.653516 -0.068682 2.015353 0.999415 22.963631 64.572776 0.641269 0.455706 -1.029300 -0.000593 -0.001752 -0.001292 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-0.273948 1.982595 0.999213 22.098779 63.220468 0.594188 0.499615 -0.998201 0.009723 -0.039972 -0.002877 0.041238 0.064022 0.047084 0.025155 0.065223 -0.097355 -0.057443 -0.050821 0.108265 7.774998 5.801294 -1.572172 -1.728514 8.699437 -1.191952 8.824262 0.000918 453 C 1.321428 10.101526 29.363869 -0.179230 28.441258 0.40730896E+03 0.94822771E+04 8.227254 6.740629 -0.192865 1.936157 0.998615 29.184164 85.276137 0.628940 0.418320 -1.056121 -0.100889 -0.007054 0.048994 0.112378 0.006165 -0.034591 -0.021714 0.094795 -0.080947 -0.055681 -0.018778 0.074459 9.211593 7.490619 -0.030664 -2.147003 8.401237 1.204016 11.742922 -0.000334 454 C 1.430081 9.306327 28.085087 0.617396 21.331069 0.25541404E+03 0.53226538E+04 7.170953 5.733404 -0.066543 2.040314 0.999663 22.200181 62.569300 0.608991 0.482627 -1.013032 -0.009252 -0.005184 -0.039717 0.041109 0.012713 -0.010992 -0.065967 -0.105758 0.012338 -0.056934 -0.042327 0.099261 7.920362 8.096329 -0.129217 -0.177320 6.392639 3.129365 9.272119 0.000254 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-0.038579 0.006270 0.032309 8.524577 9.523817 -0.459374 -1.146132 4.635301 -1.128541 11.414612 -0.001458 458 C 2.573769 6.822827 34.572076 -0.212713 30.328265 0.44078717E+03 0.10380951E+05 8.347457 6.940389 0.389444 2.102729 0.999571 29.390417 84.096495 0.634641 0.409798 -1.070298 -0.001151 -0.004710 0.011443 0.012427 0.003531 0.002773 -0.001109 0.024537 -0.063546 -0.021446 -0.002062 0.023508 8.990584 9.484346 -0.287137 -1.667557 4.905002 -1.511181 12.582402 0.004477 459 C 2.316267 7.066500 33.241444 0.206220 27.777455 0.37605191E+03 0.85176966E+04 8.218153 6.649136 -0.073190 2.014668 0.999593 24.908111 70.058908 0.613363 0.440873 -1.050165 0.028517 0.008259 -0.024794 0.038680 -0.008048 -0.019046 0.004917 0.000106 -0.015609 -0.020798 -0.001750 0.022548 9.146218 10.751507 -0.199338 -2.820657 4.697493 -1.079779 11.989656 -0.004529 460 C 0.986046 7.053446 32.860371 -0.200538 29.382301 0.45701610E+03 0.10889334E+05 8.284631 7.180548 0.162049 2.034750 0.998452 29.577994 85.858284 0.607605 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0.33663776E+03 0.74861305E+04 7.623832 6.301206 0.048992 2.041137 0.999355 26.144270 75.112193 0.622724 0.442299 -1.039598 -0.025224 -0.021354 0.034862 0.048037 -0.017225 0.000299 -0.032586 0.036521 -0.059250 -0.048733 0.010103 0.038630 8.201884 6.219063 1.737617 -1.799362 8.721945 1.445956 9.664644 0.000580 464 C 0.133148 5.077959 22.507677 -0.204046 29.230521 0.45556690E+03 0.10850196E+05 8.253173 7.166567 0.132452 2.024008 0.998407 29.664345 86.194638 0.608302 0.422767 -1.058828 0.022786 0.008621 0.008743 0.025884 0.001351 -0.011017 0.002694 0.025296 0.038407 -0.019508 -0.001557 0.021065 8.663284 7.293732 2.283788 -0.879519 9.607279 2.039948 9.088841 0.000808 465 C -0.611098 3.954237 22.815659 0.188631 28.557745 0.39535455E+03 0.90486273E+04 8.316264 6.778694 -0.051417 2.015502 0.999425 25.198438 70.757779 0.614007 0.435849 -1.055395 -0.006603 -0.024275 -0.019602 0.031892 0.005705 0.017626 0.014778 0.007128 0.022070 -0.018573 -0.009587 0.028159 9.248812 7.054974 2.335679 -0.580875 9.476384 3.356099 11.215077 -0.000368 466 C -1.302586 3.970555 24.032594 -0.198359 30.199248 0.45287896E+03 0.10767339E+05 8.430686 7.125492 0.189796 2.045304 0.998551 29.525074 85.639821 0.612775 0.420416 -1.060591 -0.003718 0.001527 0.008879 0.009747 0.006331 0.013833 0.000035 -0.004756 -0.034137 -0.020080 0.004400 0.015679 8.958645 7.237477 1.775097 -2.109338 8.333756 2.066062 11.304701 0.000558 467 C -1.153737 5.048587 24.858460 0.071224 26.102432 0.36595887E+03 0.83189195E+04 7.888870 6.576606 -0.008664 2.002854 0.999336 27.344051 79.709645 0.607951 0.443203 -1.037937 0.024258 0.023971 -0.033180 0.047581 -0.013601 -0.011972 -0.030687 0.036036 -0.000807 -0.046086 0.021703 0.024383 8.434279 6.976707 2.416566 -1.488514 8.469552 1.458541 9.856576 -0.000329 468 C -0.764343 2.785915 21.840486 -0.244010 28.233422 0.42247444E+03 0.98707579E+04 8.105664 6.800465 0.035810 2.008197 0.998350 29.164236 83.839131 0.638628 0.410495 -1.067017 -0.060727 0.043838 -0.036134 0.083158 0.016483 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-0.179366 28.449199 0.40744935E+03 0.94864673E+04 8.228987 6.741902 -0.192763 1.936142 0.998617 29.189342 85.298492 0.628858 0.418333 -1.056100 0.056759 -0.084284 0.048709 0.112685 -0.044105 0.036089 -0.019418 -0.036263 -0.081599 -0.055551 -0.019064 0.074615 9.213667 8.148796 0.409846 0.030728 7.746191 -2.462574 11.746014 0.000189 475 C -2.494006 7.463555 7.261629 0.617471 21.331086 0.25541295E+03 0.53227104E+04 7.171330 5.733646 -0.066390 2.040321 0.999666 22.201081 62.575570 0.608928 0.482670 -1.012993 0.009222 -0.005345 -0.039851 0.041252 0.039281 0.062584 0.023445 0.074955 0.011899 -0.056750 -0.042409 0.099159 7.920816 6.706771 -0.672979 -2.621433 7.782902 -1.718639 9.272774 -0.000597 476 C 7.867645 8.037926 12.832168 -0.190861 27.810672 0.39743016E+03 0.91503509E+04 8.005464 6.609739 -0.023409 1.993129 0.998752 28.637202 81.883291 0.645342 0.412230 -1.065251 0.072839 -0.090205 0.057771 0.129538 -0.066374 0.004423 -0.038548 -0.054383 -0.000917 -0.076243 -0.009739 0.085983 8.860327 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23.576201 0.32210610E+03 0.68567627E+04 6.470701 5.464597 0.445343 2.235552 0.998940 24.627489 62.221017 0.827632 0.347655 -1.140751 -0.006832 -0.037367 0.039745 0.054979 -0.023189 0.030630 -0.024865 -0.084044 0.150487 -0.077744 0.004028 0.073716 6.988508 5.664164 -0.871028 0.960850 7.510047 -3.469595 7.791314 -0.000015 720 O 2.335737 8.764592 23.126764 -0.531498 31.676457 0.52230955E+03 0.12416071E+05 7.857155 7.075725 0.600254 2.264140 0.995508 26.770271 69.069718 0.716811 0.359456 -1.143175 -0.035338 0.006107 0.013738 0.038403 0.029137 -0.032807 0.067763 0.046548 -0.131014 -0.106161 0.047032 0.059129 8.084117 11.449224 -0.620770 -1.810969 6.441235 -0.631296 6.361893 -0.000035 721 O 8.560390 2.904488 4.158070 -0.574675 39.734473 0.64288331E+03 0.16168951E+05 9.238994 7.897661 0.220599 2.109224 0.996598 28.512857 76.783393 0.669361 0.363828 -1.134639 0.020183 -0.021295 0.022713 0.037104 -0.031304 -0.015748 -0.019127 -0.002825 -0.157751 -0.063082 0.005369 0.057713 9.872401 9.614594 -4.242632 0.309984 12.343951 -0.378678 7.658659 0.031651 722 O 9.800798 1.954818 5.744833 -0.605048 30.948763 0.49128881E+03 0.11511195E+05 7.580735 6.700772 0.807586 2.274007 0.999648 28.268526 72.615103 0.762743 0.342724 -1.155881 0.015776 0.018337 -0.017542 0.029880 0.088550 0.017636 -0.049664 0.128205 0.168061 -0.150557 0.066281 0.084276 7.973347 6.984250 0.231413 2.915192 5.970129 -0.209261 10.965661 0.007168 723 O 5.918790 1.862353 58.718367 -0.487422 37.303575 0.56285769E+03 0.13718192E+05 9.007525 7.462043 0.108415 2.101095 0.995216 27.189476 72.502994 0.677423 0.370978 -1.127100 -0.035252 0.007485 -0.019671 0.041057 0.038171 -0.031266 -0.029783 -0.005314 0.047206 -0.046302 -0.020511 0.066814 10.003570 8.954716 2.230650 -3.508306 9.099643 -3.595126 11.956351 0.016921 724 O 3.688567 1.872144 58.927645 -0.612883 29.346106 0.48030410E+03 0.11176151E+05 7.245474 6.579296 0.973191 2.319439 0.999524 28.364357 72.308359 0.778854 0.337967 -1.161403 0.020865 -0.024790 -0.028930 0.043438 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38.104186 -0.612906 29.348081 0.48033714E+03 0.11177131E+05 7.245842 6.579549 0.972678 2.319267 0.999522 28.364908 72.310859 0.778833 0.337969 -1.161399 0.011007 0.030517 -0.028914 0.043457 0.021247 -0.105948 0.019655 -0.069078 -0.180701 -0.145762 0.066410 0.079352 7.452160 5.816728 -0.589504 -0.289240 10.478669 1.901697 6.061083 -0.005615 731 O 0.107397 2.920805 42.366583 -0.503516 23.592525 0.32240125E+03 0.68647166E+04 6.474625 5.468098 0.444693 2.235332 0.998939 24.633401 62.246471 0.827129 0.347782 -1.140630 -0.028957 0.024446 0.039564 0.054785 -0.024701 -0.036743 -0.014127 0.082161 0.150454 -0.077671 0.004062 0.073609 6.992670 7.806752 -0.365024 -3.487122 5.374692 0.904061 7.796564 -0.000005 732 O 0.141940 4.473129 43.950847 -0.531798 31.682299 0.52242390E+03 0.12419426E+05 7.858029 7.076370 0.600519 2.264188 0.995523 26.772670 69.076900 0.716800 0.359442 -1.143189 0.023018 0.027870 0.013880 0.038720 0.005525 0.075131 -0.005599 -0.073422 -0.130765 -0.106112 0.047194 0.058919 8.085110 8.231935 2.479479 0.359044 9.660757 1.884254 6.362640 -0.000111 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 11.878530 The total net atomic charge of the unit cell is 0.000001 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= 18274 The rms potential error without charges in kcal/mol is= 8.74115 The rms potential error with partial charges in kcal/mol is= 1.42099 The RRMSE value at monopole order= 0.16256 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.42063 The RRMSE value at monopole order with cloud penetration is= 0.16252 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.48643 The RRMSE value at dipole order= 0.05565 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.48827 The RRMSE value at dipole order with cloud penetration= 0.05586 ****************************************************** 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.