808 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 17.413200 0.000000 0.000000 }, { 8.706616 28.714855 0.000000 }, { 8.706616 0.000023 28.714855 }] Mn 14.406477 25.254141 0.831008 0.957908 Mn 13.138971 0.051995 26.439777 0.926623 Mn 17.868050 26.301662 4.099907 0.938730 Mn 23.113080 17.818153 13.526420 0.957860 Mn 21.845573 14.305467 16.632505 0.928363 Mn 9.161448 16.770632 10.257521 0.939937 Mn 18.759784 27.883856 10.896713 0.958098 Mn 8.785665 2.275090 14.409401 0.929448 Mn 22.221353 24.614958 11.944231 0.939131 Mn 10.053173 15.188438 3.460714 0.957549 Mn 17.492279 12.082372 28.662881 0.927771 Mn 13.514744 18.457336 2.413196 0.938710 Mn 20.419955 3.460737 27.883847 0.957908 Mn 21.687461 28.662883 2.275078 0.926624 Mn 16.958382 2.413216 24.614948 0.938729 Mn 11.713352 10.896725 15.188435 0.957860 Mn 12.980859 14.409411 12.082350 0.928360 Mn 25.664984 11.944246 18.457334 0.939936 Mn 16.066648 0.831022 17.818142 0.958099 Mn 26.040767 26.439788 14.305454 0.929447 Mn 12.605079 4.099920 16.770624 0.939130 Mn 24.773259 13.526440 25.254141 0.957549 Mn 17.334153 16.632506 0.051974 0.927771 Mn 21.311688 10.257542 26.301659 0.938710 H 11.548451 25.579196 4.106224 0.122851 H 9.678274 26.825421 4.335943 0.097261 H 26.253899 28.100359 2.624538 0.115215 H 10.097931 28.232446 0.585783 0.116447 H 25.290961 27.327948 26.047245 0.126353 H 24.178257 26.612948 25.154213 0.127429 H 25.259616 24.686181 25.162827 0.142732 H 26.417594 25.774474 24.987667 0.144556 H 26.161620 25.102547 26.417667 0.137979 H 19.992123 26.641661 23.144173 0.123133 H 20.404814 26.635916 20.887186 0.098758 H 22.200115 27.885012 20.022868 0.104994 H 14.872626 0.307266 21.481583 0.106958 H 16.070660 3.606608 27.520317 0.119633 H 16.312703 2.486729 28.634453 0.116625 H 5.385905 3.017932 0.732229 0.138692 H 6.516022 4.120582 0.996405 0.141518 H 14.174363 4.321609 28.516723 0.137403 H 11.457902 1.975605 28.152044 0.084409 H 10.183257 3.959801 28.080257 0.129787 H 10.406144 3.821967 24.180779 0.123365 H 11.677307 1.926786 24.376040 0.069986 H 25.930013 5.019377 24.993410 0.106088 H 9.596432 5.969839 25.685438 0.108258 H 19.278169 22.521065 5.653955 0.126259 H 18.487609 20.381808 5.409879 0.095908 H 16.718427 19.925241 3.913835 0.113754 H 15.814682 21.656746 2.716425 0.103689 H 14.963179 28.473651 1.027992 0.125118 H 7.323993 0.778174 1.656847 0.132838 H 13.873114 28.513854 3.434297 0.140875 H 4.832165 1.042351 2.483835 0.149123 H 5.964024 1.174440 3.609457 0.146515 H 21.524475 7.121305 26.147747 0.093496 H 22.976735 5.352470 26.440638 0.125893 H 25.940463 8.045924 26.722044 0.120388 H 24.422033 9.699899 26.486582 0.087721 H 25.090697 4.548455 26.991964 0.110010 H 26.144197 5.547732 27.652405 0.110947 H 20.255050 17.493098 10.251203 0.122805 H 18.384871 16.246873 10.021484 0.097232 H 17.547297 14.971935 11.732890 0.114173 H 18.804531 14.839848 13.771644 0.116779 H 25.290950 15.744369 17.025038 0.126237 H 24.178247 16.459369 17.918070 0.127075 H 25.259608 18.386136 17.909455 0.142485 H 26.417585 17.297843 18.084616 0.145104 H 26.161611 17.969770 16.654616 0.138167 H 19.992115 16.430656 19.928109 0.124390 H 20.404809 16.436401 22.185097 0.098718 H 22.200110 15.187305 23.049414 0.104924 H 23.579234 14.050196 21.590699 0.106949 H 24.777257 10.750854 15.551965 0.119561 H 25.019300 11.870733 14.437829 0.117144 H 22.799117 11.339507 13.625199 0.140179 H 23.929233 10.236857 13.361022 0.142167 H 22.880959 10.035853 14.555560 0.138341 H 20.164501 12.381857 14.920239 0.083398 H 18.889854 10.397661 14.992026 0.129534 H 19.112745 10.535495 18.891503 0.123351 H 20.383909 12.430676 18.696242 0.070684 H 17.223411 9.338085 18.078873 0.107052 H 18.303029 8.387623 17.386845 0.108731 H 10.571570 20.551229 8.703473 0.126545 H 9.781012 22.690486 8.947549 0.095747 H 25.425032 23.147053 10.443593 0.115072 H 24.521287 21.415548 11.641002 0.103706 H 23.669778 14.598643 13.329436 0.125171 H 24.737207 13.579265 12.700580 0.132019 H 22.579711 14.558440 10.923131 0.141970 H 22.245377 13.315088 11.873593 0.150178 H 23.377234 13.182999 10.747970 0.147570 H 12.817870 7.236157 16.924536 0.092533 H 14.270132 9.004992 16.631644 0.124997 H 17.233857 6.311538 16.350238 0.119050 H 15.715425 4.657563 16.585700 0.087478 H 16.384094 9.809007 16.080319 0.109863 H 17.437592 8.809730 15.419877 0.109571 H 15.901754 24.608640 11.221765 0.121290 H 14.031577 24.378922 12.467990 0.096851 H 13.194004 26.090328 13.742930 0.114646 H 14.451238 28.129083 13.875018 0.116888 H 12.231040 2.667620 12.970500 0.126757 H 11.118337 3.560652 12.255500 0.127853 H 12.199696 3.552036 10.328733 0.142370 H 13.357674 3.727197 11.417026 0.145122 H 13.101699 2.297197 10.745099 0.138073 H 6.932205 5.570692 12.284215 0.123820 H 7.344899 7.827679 12.278472 0.099594 H 9.140201 8.691997 13.527568 0.105133 H 10.519326 7.233284 14.664676 0.106805 H 11.717353 1.194552 17.964013 0.120534 H 11.959395 0.080415 16.844134 0.118254 H 18.445828 27.982640 17.375359 0.138165 H 19.575945 27.718464 18.478009 0.141876 H 9.821055 0.198147 18.679013 0.137126 H 7.104595 0.562824 16.333010 0.083927 H 5.829950 0.634613 18.317206 0.129426 H 23.466041 4.534090 18.179375 0.123731 H 7.324003 4.338828 16.284194 0.070607 H 21.576709 3.721461 19.376784 0.106459 H 22.656328 3.029433 20.327246 0.108902 H 23.631471 23.060907 8.163633 0.126582 H 22.840911 23.304981 6.024377 0.095765 H 21.071730 24.801025 5.567810 0.114488 H 20.167987 25.998436 7.299316 0.104222 H 19.316486 27.686874 14.116223 0.125209 H 20.383915 27.058020 15.135600 0.132932 H 18.226418 25.280570 14.156424 0.140622 H 17.892086 26.231032 15.399777 0.148724 H 19.023944 25.105410 15.531865 0.146004 H 17.171170 2.567125 21.478712 0.093294 H 18.623430 2.274232 19.709876 0.124907 H 21.587158 1.992829 22.403330 0.116813 H 20.068728 2.228292 24.057306 0.088136 H 20.737391 1.722906 18.905861 0.110688 H 21.790890 1.062466 19.905137 0.110534 H 7.195146 18.463654 3.135662 0.123876 H 22.738168 18.693372 1.889437 0.096380 H 21.900591 16.981966 0.614498 0.113962 H 5.744623 14.943211 0.482410 0.116315 H 12.231039 11.689819 1.386927 0.125399 H 11.118335 10.796787 2.101927 0.126768 H 12.199696 10.805403 4.028694 0.143093 H 13.357673 10.630242 2.940401 0.143412 H 13.101700 12.060242 3.612329 0.137774 H 6.932201 8.786747 2.073213 0.124316 H 7.344893 6.529760 2.078956 0.098608 H 9.140192 5.665442 0.829859 0.105049 H 19.225934 7.124178 28.407606 0.106606 H 20.423964 13.162910 25.108269 0.119792 H 20.666008 14.277047 26.228149 0.117240 H 18.445825 15.089677 25.696924 0.139144 H 19.575942 15.353853 24.594273 0.142106 H 18.527666 14.159315 24.393269 0.138137 H 15.811208 13.794638 26.739273 0.083851 H 14.536561 13.722849 24.755076 0.129880 H 14.759448 9.823372 24.892908 0.123460 H 16.030612 10.018634 26.788088 0.070640 H 12.870115 10.636001 23.695498 0.105400 H 13.949734 11.328029 22.745037 0.108087 H 14.924868 20.011387 6.193794 0.125732 H 14.134310 19.767313 8.333051 0.096942 H 12.365128 18.271269 8.789617 0.114933 H 11.461382 17.073858 7.058111 0.103536 H 10.609871 15.385420 0.241205 0.126193 H 20.383916 16.014297 27.936682 0.133162 H 9.519806 17.791724 0.201004 0.141803 H 17.892088 16.841285 27.672506 0.149500 H 19.023946 17.966907 27.540417 0.146997 H 25.877775 11.790337 21.593571 0.093383 H 27.330037 12.083230 23.362406 0.124150 H 12.880562 12.364633 20.668953 0.117835 H 11.362130 12.129170 19.014977 0.087906 H 12.030800 12.634556 24.166422 0.109912 H 13.084299 13.294996 23.167145 0.109917 H 23.277981 3.135682 24.608631 0.122852 H 25.148158 1.889457 24.378912 0.097261 H 8.572533 0.614519 26.090317 0.115215 H 24.728501 0.482432 28.129072 0.116448 H 9.535471 1.386930 2.667610 0.126354 H 10.648175 2.101930 3.560642 0.127430 H 9.566816 4.028697 3.552028 0.142732 H 8.408838 2.940404 3.727188 0.144557 H 8.664812 3.612331 2.297188 0.137980 H 14.834309 2.073217 5.570682 0.123134 H 14.421618 2.078962 7.827669 0.098758 H 12.626317 0.829866 8.691987 0.104995 H 19.953806 28.407612 7.233272 0.106958 H 18.755772 25.108270 1.194538 0.119633 H 18.513729 26.228149 0.080402 0.116625 H 29.440527 25.696946 27.982626 0.138692 H 28.310410 24.594296 27.718450 0.141518 H 20.652069 24.393269 0.198132 0.137404 H 23.368530 26.739273 0.562811 0.084409 H 24.643175 24.755077 0.634598 0.129788 H 24.420288 24.892911 4.534076 0.123365 H 23.149125 26.788092 4.338815 0.069987 H 8.896419 23.695501 3.721445 0.106088 H 7.816800 22.745039 3.029417 0.108258 H 15.548263 6.193813 23.060900 0.126260 H 16.338823 8.333070 23.304976 0.095909 H 18.108005 8.789637 24.801020 0.113754 H 19.011750 7.058132 25.998430 0.103689 H 19.863253 0.241227 27.686863 0.125118 H 27.502439 27.936704 27.058008 0.132838 H 20.953318 0.201024 25.280558 0.140875 H 29.994267 27.672527 26.231020 0.149124 H 28.862408 27.540438 25.105398 0.146515 H 13.301957 21.593573 2.567108 0.093496 H 11.849697 23.362408 2.274217 0.125894 H 8.885969 20.668954 1.992811 0.120388 H 10.404399 19.014979 2.228273 0.087722 H 9.735735 24.166423 1.722891 0.110010 H 8.682235 23.167146 1.062450 0.110948 H 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20.011382 0.126545 H 25.045420 6.024392 19.767306 0.095747 H 9.401400 5.567825 18.271262 0.115072 H 10.305145 7.299330 17.073853 0.103706 H 11.156654 14.116235 15.385419 0.125172 H 10.089225 15.135613 16.014275 0.132019 H 12.246721 14.156438 17.791724 0.141970 H 12.581055 15.399790 16.841262 0.150181 H 11.449198 15.531879 17.966885 0.147571 H 22.008562 21.478721 11.790319 0.092534 H 20.556300 19.709886 12.083211 0.124998 H 17.592575 22.403340 12.364617 0.119051 H 19.111007 24.057315 12.129155 0.087479 H 18.442338 18.905871 12.634536 0.109863 H 17.388840 19.905148 13.294978 0.109572 H 18.924678 4.106238 17.493090 0.121290 H 20.794855 4.335956 16.246865 0.096850 H 21.632428 2.624550 14.971925 0.114646 H 20.375194 0.585795 14.839837 0.116888 H 22.595392 26.047258 15.744355 0.126757 H 23.708095 25.154226 16.459355 0.127852 H 22.626736 25.162842 18.386122 0.142375 H 21.468758 24.987681 17.297829 0.145125 H 21.724733 26.417681 17.969756 0.138074 H 27.894227 23.144186 16.430640 0.123821 H 27.481533 20.887199 16.436383 0.099595 H 25.686231 20.022881 15.187287 0.105133 H 24.307106 21.481594 14.050179 0.106805 H 23.109079 27.520326 10.750842 0.120533 H 22.867037 28.634463 11.870721 0.118253 H 16.380604 0.732238 11.339496 0.138165 H 15.250487 0.996414 10.236846 0.141875 H 25.005377 28.516731 10.035842 0.137125 H 27.721837 28.152054 12.381845 0.083926 H 28.996482 28.080265 10.397649 0.129427 H 11.360391 24.180788 10.535480 0.123731 H 27.502429 24.376050 12.430661 0.070607 H 13.249723 24.993417 9.338071 0.106458 H 12.170104 25.685445 8.387609 0.108902 H 11.194961 5.653971 20.551222 0.126582 H 11.985521 5.409897 22.690478 0.095766 H 13.754702 3.913853 23.147045 0.114488 H 14.658445 2.716442 21.415539 0.104222 H 15.509946 1.028004 14.598632 0.125209 H 14.442517 1.656858 13.579255 0.132932 H 16.600014 3.434308 14.558431 0.140622 H 16.934346 2.483846 13.315078 0.148725 H 15.802488 3.609468 13.182990 0.146004 H 17.655262 26.147753 7.236143 0.093294 H 16.203002 26.440646 9.004979 0.124907 H 13.239274 26.722049 6.311525 0.116813 H 14.757704 26.486586 4.657549 0.088136 H 14.089041 26.991972 9.808994 0.110688 H 13.035542 27.652412 8.809718 0.110534 H 27.631286 10.251224 25.579193 0.123877 H 12.088264 10.021506 26.825418 0.096380 H 12.925841 11.732912 28.100357 0.113962 H 29.081809 13.771667 28.232445 0.116316 H 22.595393 17.025059 27.327928 0.125399 H 23.708097 17.918091 26.612928 0.126768 H 22.626736 17.909475 24.686161 0.143091 H 21.468759 18.084636 25.774454 0.143413 H 21.724732 16.654636 25.102526 0.137775 H 27.894231 19.928131 26.641642 0.124318 H 27.481539 22.185118 26.635899 0.098609 H 25.686240 23.049436 27.884996 0.105049 H 15.600498 21.590700 0.307249 0.106606 H 14.402468 15.551968 3.606586 0.119792 H 14.160424 14.437831 2.486706 0.117240 H 16.380607 13.625201 3.017931 0.139145 H 15.250490 13.361025 4.120582 0.142107 H 16.298766 14.555563 4.321586 0.138139 H 19.015224 14.920240 1.975582 0.083851 H 20.289871 14.992029 3.959779 0.129879 H 20.066984 18.891506 3.821947 0.123460 H 18.795820 18.696244 1.926767 0.070640 H 21.956317 18.078877 5.019357 0.105399 H 20.876698 17.386849 5.969818 0.108086 H 19.901564 8.703491 22.521061 0.125733 H 20.692122 8.947565 20.381804 0.096943 H 22.461304 10.443609 19.925238 0.114933 H 23.365050 11.641020 21.656744 0.103536 H 24.216561 13.329458 28.473650 0.126193 H 14.442516 12.700581 0.778173 0.133162 H 25.306626 10.923154 28.513851 0.141803 H 16.934344 11.873593 1.042349 0.149500 H 15.802486 10.747971 1.174438 0.146996 H 8.948657 16.924541 7.121284 0.093383 H 7.496395 16.631648 5.352449 0.124150 H 21.945870 16.350245 8.045902 0.117834 H 23.464302 16.585708 9.699878 0.087906 H 22.795632 16.080322 4.548433 0.109911 H 21.742133 15.419882 5.547710 0.109917 C 12.048209 26.168423 2.225401 0.315955 C 11.273322 26.133392 3.385481 -0.238585 C 10.148430 26.857007 3.511827 -0.058144 C 9.659119 27.629436 2.521164 -0.141774 C 10.418334 27.709836 1.315140 -0.095144 C 11.618103 27.035898 1.204014 -0.155105 C 12.351198 27.260448 -0.035319 0.464181 C 23.946662 26.255162 27.159084 0.490239 C 24.785978 26.487464 25.926355 -0.237447 C 25.734997 25.424153 25.596422 -0.414064 C 21.479211 27.885589 23.716747 0.319809 C 20.718253 27.156231 22.813378 -0.239882 C 20.960296 27.141298 21.466651 -0.066803 C 22.025984 27.869219 20.955240 -0.136491 C 22.820027 28.566130 21.829033 -0.080835 C 22.579725 28.638492 23.154510 -0.168861 C 14.717650 0.764122 24.008777 0.446749 C 14.944024 1.903530 27.196126 0.467527 C 15.617916 2.940998 28.094614 -0.230182 C 5.991884 3.661144 0.307249 -0.414743 C 11.221083 2.343154 27.307827 0.089508 C 10.427041 3.497491 27.290598 -0.215893 C 10.016089 3.922470 26.004173 0.180626 C 10.538485 3.434317 25.039354 -0.214188 C 11.334267 2.311566 25.174313 0.130820 C 26.459375 5.160080 25.817526 -0.220484 C 18.007006 23.423285 4.378441 0.329077 C 18.553780 22.362272 5.058122 -0.231262 C 18.094071 21.087906 4.908230 -0.072266 C 17.047537 20.810233 4.024100 -0.129848 C 16.518176 21.842531 3.329487 -0.076351 C 16.944800 23.169732 3.458704 -0.169966 C 16.295288 24.206051 2.690582 0.456522 C 16.140312 27.607038 2.471775 0.478014 C 6.695376 0.043648 1.868763 -0.263417 C 5.546106 0.568557 2.963373 -0.417843 C 22.442151 7.309675 26.297639 0.115608 C 23.304104 6.245502 26.460739 -0.216776 C 24.665816 6.501065 26.647385 0.189260 C 25.024529 7.819076 26.627285 -0.217426 C 24.120784 8.799689 26.483424 0.092041 C 25.613094 5.375442 26.836903 -0.226076 C 20.754809 16.903871 12.132026 0.318891 C 19.979921 16.938902 10.971946 -0.237548 C 18.855028 16.215287 10.845601 -0.060892 C 18.365717 15.442858 11.836263 -0.138302 C 19.124933 15.362458 13.042287 -0.095551 C 20.324703 16.036396 13.153414 -0.159144 C 21.057800 15.811846 14.392747 0.465660 C 23.946651 16.817155 15.913198 0.488651 C 24.785968 16.584853 17.145927 -0.237541 C 25.734988 17.648164 17.475861 -0.413577 C 21.479201 15.186728 19.355535 0.317619 C 20.718246 15.916086 20.258904 -0.241609 C 20.960290 15.931019 21.605631 -0.065466 C 22.025977 15.203098 22.117043 -0.137538 C 22.820019 14.506187 21.243250 -0.081418 C 22.579716 14.433825 19.917772 -0.165713 C 23.424255 13.593340 19.063505 0.445892 C 23.650624 12.453932 15.876156 0.467486 C 24.324514 11.416464 14.977668 -0.229691 C 23.405096 10.696295 14.050179 -0.418825 C 19.927682 12.014308 15.764455 0.088789 C 19.133639 10.859971 15.781684 -0.213994 C 18.722688 10.434992 17.068110 0.181495 C 19.245085 10.923145 18.032929 -0.214088 C 20.040869 12.045896 17.897969 0.129138 C 17.752772 9.197382 17.254756 -0.223428 C 9.300407 19.649009 9.978986 0.327348 C 9.847181 20.710022 9.299306 -0.230139 C 26.800674 21.984388 9.449197 -0.072846 C 25.754141 22.262061 10.333328 -0.132102 C 25.224779 21.229763 11.027940 -0.075149 C 25.651402 19.902562 10.898723 -0.169772 C 25.001890 18.866243 11.666846 0.456848 C 24.846910 15.465256 11.885653 0.473687 C 24.108590 14.313791 12.488665 -0.261475 C 22.959318 13.788882 11.394054 -0.421181 C 13.735545 7.047787 16.774644 0.116143 C 14.597499 8.111960 16.611544 -0.216479 C 15.959211 7.856397 16.424897 0.189523 C 16.317923 6.538386 16.444997 -0.215535 C 15.414177 5.557773 16.588859 0.092396 C 16.906490 8.982020 16.235379 -0.223274 C 16.401514 26.489463 11.810994 0.317287 C 15.626626 25.329383 11.775962 -0.235850 C 14.501734 25.203038 12.499576 -0.059704 C 14.012424 26.193701 13.272006 -0.139446 C 14.771640 27.399725 13.352408 -0.095986 C 15.971409 27.510851 12.678470 -0.156661 C 7.997890 0.035330 12.903020 0.464328 C 10.886740 1.555780 11.897713 0.488470 C 11.726057 2.788509 12.130016 -0.238620 C 12.675076 3.118442 11.066705 -0.414019 C 8.419293 4.998118 13.528142 0.319506 C 7.658336 5.901487 12.798785 -0.241359 C 7.900380 7.248214 12.783853 -0.066426 C 8.966069 7.759626 13.511775 -0.138369 C 9.760110 6.885834 14.208685 -0.080022 C 9.519807 5.560356 14.281046 -0.167749 C 10.364348 4.706090 15.121530 0.446069 C 10.590718 1.518742 16.260935 0.468021 C 11.264609 0.620255 17.298403 -0.233057 C 19.051808 28.407620 18.018572 -0.414159 C 6.867776 1.407041 16.700560 0.088865 C 6.073735 1.424271 17.854897 -0.213950 C 23.075984 2.710697 18.279877 0.180734 C 23.598381 3.675516 17.791724 -0.215558 C 6.980963 3.540555 16.668973 0.130449 C 22.106070 2.897345 19.517487 -0.221927 C 22.360309 24.336421 9.065854 0.325348 C 22.907082 23.656740 8.004840 -0.230007 C 22.447373 23.806630 6.730475 -0.073377 C 21.400840 24.690760 6.452802 -0.130427 C 20.871480 25.385374 7.485101 -0.076950 C 21.298104 25.256158 8.812302 -0.168283 C 20.648593 26.024281 9.848621 0.456998 C 20.493617 26.243091 13.249608 0.474875 C 19.755298 26.846104 14.401074 -0.263043 C 18.606027 25.751494 14.925982 -0.416490 C 18.088846 2.417234 21.667081 0.114640 C 18.950798 2.254133 20.602908 -0.214510 C 20.312511 2.067486 20.858471 0.186336 C 20.671223 2.087588 22.176483 -0.210483 C 19.767479 2.231450 23.157095 0.089866 C 21.259788 1.877967 19.732848 -0.225662 C 7.694904 16.582831 2.546433 0.319149 C 6.920017 17.742911 2.581465 -0.241078 C 23.208324 17.869256 1.857851 -0.056731 C 22.719012 16.878593 1.085422 -0.139992 C 6.065027 15.672569 1.005020 -0.094906 C 7.264797 15.561443 1.678958 -0.157970 C 7.997892 14.322109 1.454407 0.464119 C 10.886741 12.801659 2.459714 0.488515 C 11.726057 11.568930 2.227411 -0.236310 C 12.675076 11.238997 3.290722 -0.412809 C 8.419288 9.359321 0.829285 0.319712 C 7.658331 8.455952 1.558642 -0.242063 C 7.900374 7.109225 1.573574 -0.065474 C 8.966061 6.597813 0.845652 -0.137182 C 9.760103 7.471605 0.148743 -0.080961 C 9.519801 8.797083 0.076382 -0.167523 C 19.070958 9.651372 27.950753 0.447000 C 19.297330 12.838720 26.811347 0.469140 C 19.971221 13.737207 25.773880 -0.231814 C 19.051804 14.664697 25.053711 -0.416226 C 15.574388 12.950421 26.371723 0.090958 C 14.780345 12.933191 25.217386 -0.215488 C 14.369393 11.646765 24.792406 0.180651 C 14.891789 10.681946 25.280558 -0.213623 C 15.687573 10.816907 26.403309 0.129002 C 13.399477 11.460117 23.554796 -0.220576 C 13.653704 18.735873 5.291573 0.328848 C 14.200479 19.415554 6.352587 -0.229061 C 13.740771 19.265664 7.626953 -0.074446 C 12.694237 18.381534 7.904625 -0.131756 C 12.164875 17.686920 6.872326 -0.075485 C 12.591498 17.816136 5.545126 -0.170201 C 11.941985 17.048013 4.508807 0.458331 C 11.787005 16.829203 1.107819 0.474173 C 19.755300 16.226213 28.671208 -0.264905 C 18.606030 17.320823 28.146301 -0.419201 C 26.795451 11.940228 21.405202 0.114679 C 27.657405 12.103329 22.469374 -0.213164 C 11.605917 12.289976 22.213812 0.187115 C 11.964628 12.269874 20.895800 -0.213637 C 11.060882 12.126012 19.915188 0.092351 C 12.553196 12.479495 23.339434 -0.223988 C 22.778223 2.546455 26.489454 0.315955 C 23.553110 2.581486 25.329374 -0.238585 C 24.678002 1.857871 25.203028 -0.058144 C 25.167313 1.085442 26.193691 -0.141774 C 24.408098 1.005042 27.399715 -0.095144 C 23.208329 1.678980 27.510841 -0.155105 C 13.768618 1.454407 0.035319 0.464181 C 10.879770 2.459716 1.555771 0.490239 C 10.040454 2.227414 2.788500 -0.237448 C 9.091435 3.290725 3.118433 -0.414064 C 13.347221 0.829289 4.998108 0.319810 C 14.108179 1.558647 5.901477 -0.239881 C 13.866136 1.573580 7.248204 -0.066802 C 12.800448 0.845659 7.759615 -0.136491 C 12.006405 0.148748 6.885822 -0.080835 C 12.246707 0.076386 5.560345 -0.168861 C 20.108782 27.950756 4.706078 0.446749 C 19.882408 26.811348 1.518729 0.467527 C 19.208516 25.773880 0.620241 -0.230182 C 28.834548 25.053734 28.407606 -0.414743 C 23.605349 26.371724 1.407028 0.089508 C 24.399391 25.217387 1.424257 -0.215893 C 24.810343 24.792408 2.710682 0.180626 C 24.287947 25.280561 3.675501 -0.214188 C 23.492165 26.403312 3.540542 0.130820 C 8.367057 23.554798 2.897329 -0.220484 C 16.819426 5.291593 24.336414 0.329078 C 16.272652 6.352606 23.656733 -0.231261 C 16.732361 7.626972 23.806625 -0.072266 C 17.778895 7.904645 24.690755 -0.129848 C 18.308256 6.872347 25.385368 -0.076352 C 17.881632 5.545146 25.256151 -0.169965 C 18.531144 4.508827 26.024273 0.456522 C 18.686120 1.107840 26.243080 0.478014 C 28.131056 28.671230 26.846092 -0.263417 C 29.280326 28.146321 25.751482 -0.417843 C 12.384281 21.405203 2.417216 0.115608 C 11.522328 22.469376 2.254116 -0.216776 C 10.160616 22.213813 2.067470 0.189260 C 9.801903 20.895802 2.087570 -0.217426 C 10.705648 19.915189 2.231431 0.092041 C 9.213338 23.339436 1.877952 -0.226076 C 14.071623 11.811007 16.582829 0.318891 C 14.846511 11.775976 17.742909 -0.237549 C 15.971404 12.499591 17.869254 -0.060893 C 16.460715 13.272020 16.878592 -0.138304 C 15.701499 13.352420 15.672568 -0.095551 C 14.501729 12.678482 15.561441 -0.159143 C 13.768632 12.903032 14.322108 0.465660 C 10.879781 11.897723 12.801657 0.488650 C 10.040464 12.130025 11.568928 -0.237541 C 9.091444 11.066714 11.238994 -0.413579 C 13.347231 13.528150 9.359320 0.317619 C 14.108186 12.798792 8.455951 -0.241611 C 13.866142 12.783859 7.109224 -0.065467 C 12.800455 13.511780 6.597812 -0.137539 C 12.006413 14.208691 7.471605 -0.081419 C 12.246716 14.281053 8.797083 -0.165714 C 11.402177 15.121538 9.651350 0.445891 C 11.175808 16.260946 12.838699 0.467484 C 10.501918 17.298414 13.737187 -0.229690 C 11.421336 18.018583 14.664676 -0.418825 C 14.898750 16.700570 12.950400 0.088790 C 15.692793 17.854907 12.933171 -0.213996 C 16.103744 18.279886 11.646745 0.181495 C 15.581347 17.791733 10.681926 -0.214088 C 14.785563 16.668982 10.816886 0.129138 C 17.073660 19.517496 11.460099 -0.223428 C 25.526025 9.065869 18.735869 0.327347 C 24.979251 8.004856 19.415549 -0.230138 C 8.025758 6.730490 19.265658 -0.072847 C 9.072291 6.452817 18.381527 -0.132101 C 9.601653 7.485115 17.686915 -0.075149 C 9.175030 8.812316 17.816132 -0.169772 C 9.824542 9.848635 17.048009 0.456848 C 9.979522 13.249622 16.829202 0.473687 C 10.717842 14.401087 16.226190 -0.261475 C 11.867114 14.925996 17.320801 -0.421181 C 21.090887 21.667091 11.940211 0.116144 C 20.228933 20.602918 12.103311 -0.216479 C 18.867221 20.858481 12.289958 0.189524 C 18.508509 22.176492 12.269858 -0.215534 C 19.412255 23.157105 12.125996 0.092397 C 17.919942 19.732858 12.479476 -0.223275 C 18.424918 2.225415 16.903861 0.317287 C 19.199806 3.385495 16.938893 -0.235850 C 20.324698 3.511840 16.215279 -0.059704 C 20.814008 2.521177 15.442849 -0.139446 C 20.054792 1.315153 15.362447 -0.095987 C 18.855023 1.204027 16.036385 -0.156661 C 18.121926 -0.035307 15.811835 0.464328 C 23.939692 27.159098 16.817142 0.488470 C 23.100375 25.926369 16.584839 -0.238619 C 22.151356 25.596436 17.648150 -0.414021 C 26.407139 23.716760 15.186713 0.319506 C 27.168096 22.813391 15.916070 -0.241359 C 26.926052 21.466664 15.931002 -0.066427 C 25.860363 20.955252 15.203080 -0.138369 C 25.066322 21.829044 14.506170 -0.080022 C 25.306625 23.154522 14.433809 -0.167750 C 24.462084 24.008788 13.593325 0.446069 C 24.235714 27.196136 12.453920 0.468022 C 23.561823 28.094623 11.416452 -0.233057 C 15.774624 0.307258 10.696283 -0.414159 C 27.958656 27.307837 12.014295 0.088865 C 28.752697 27.290607 10.859958 -0.213950 C 11.750448 26.004181 10.434978 0.180734 C 11.228051 25.039362 10.923131 -0.215559 C 27.845469 25.174323 12.045882 0.130449 C 12.720362 25.817533 9.197368 -0.221926 C 12.466123 4.378457 19.649001 0.325348 C 11.919350 5.058138 20.710015 -0.230007 C 12.379059 4.908248 21.984380 -0.073378 C 13.425592 4.024118 22.262053 -0.130427 C 13.954952 3.329504 21.229754 -0.076950 C 13.528328 3.458720 19.902553 -0.168282 C 14.177839 2.690597 18.866234 0.456997 C 14.332815 2.471787 15.465247 0.474875 C 15.071134 1.868774 14.313781 -0.263043 C 16.220405 2.963384 13.788873 -0.416490 C 16.737586 26.297644 7.047774 0.114640 C 15.875634 26.460745 8.111947 -0.214510 C 14.513921 26.647392 7.856384 0.186336 C 14.155209 26.627290 6.538372 -0.210483 C 15.058953 26.483428 5.557760 0.089866 C 13.566644 26.836911 8.982007 -0.225663 C 27.131528 12.132047 26.168422 0.319149 C 27.906415 10.971967 26.133390 -0.241078 C 11.618108 10.845622 26.857004 -0.056731 C 12.107420 11.836285 27.629433 -0.139992 C 28.761405 13.042309 27.709835 -0.094905 C 27.561635 13.153435 27.035897 -0.157970 C 26.828540 14.392769 27.260448 0.464119 C 23.939691 15.913219 26.255141 0.488515 C 23.100375 17.145948 26.487444 -0.236311 C 22.151356 17.475881 25.424133 -0.412808 C 26.407144 19.355557 27.885570 0.319713 C 27.168101 20.258926 27.156213 -0.242063 C 26.926058 21.605653 27.141281 -0.065474 C 25.860371 22.117065 27.869203 -0.137182 C 25.066329 21.243273 28.566112 -0.080960 C 25.306631 19.917795 28.638473 -0.167524 C 15.755474 19.063506 0.764102 0.446999 C 15.529102 15.876158 1.903508 0.469140 C 14.855211 14.977671 2.940975 -0.231813 C 15.774628 14.050181 3.661144 -0.416226 C 19.252044 15.764457 2.343132 0.090957 C 20.046087 15.781687 3.497469 -0.215488 C 20.457039 17.068113 3.922449 0.180651 C 19.934643 18.032932 3.434297 -0.213623 C 19.138859 17.897971 2.311546 0.129002 C 21.426955 17.254761 5.160059 -0.220575 C 21.172728 9.979005 23.423282 0.328848 C 20.625953 9.299324 22.362268 -0.229061 C 21.085661 9.449214 21.087902 -0.074446 C 22.132195 10.333344 20.810230 -0.131757 C 22.661557 11.027958 21.842529 -0.075486 C 22.234934 10.898742 23.169729 -0.170201 C 22.884447 11.666865 24.206048 0.458331 C 23.039427 11.885675 27.607036 0.474173 C 15.071132 12.488665 0.043647 -0.264905 C 16.220402 11.394055 0.568554 -0.419201 C 8.030981 16.774650 7.309653 0.114679 C 7.169027 16.611549 6.245481 -0.213164 C 23.220515 16.424902 6.501043 0.187116 C 22.861804 16.445004 7.819055 -0.213637 C 23.765550 16.588866 8.799667 0.092350 C 22.273236 16.235383 5.375421 -0.223987 N 22.219274 26.625872 28.523327 -0.325620 N 22.872268 26.957528 27.303233 -0.339138 N 14.435557 0.927510 25.304105 -0.311517 N 15.231342 1.877398 25.957655 -0.319505 N 11.644222 1.756509 26.252556 -0.208637 N 16.613950 25.477832 2.877516 -0.306114 N 15.877372 26.391251 2.114562 -0.331582 N 22.807829 8.561642 26.336691 -0.228904 N 22.219260 16.446445 14.548956 -0.325795 N 22.872256 16.114789 15.769050 -0.338991 N 23.142160 13.429952 17.768178 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19.595090 26.837480 2.757200 -0.319505 N 23.182210 26.958369 2.462299 -0.208637 N 18.212482 3.237046 25.837339 -0.306113 N 18.949060 2.323627 26.600293 -0.331583 N 12.018603 20.153236 2.378164 -0.228904 N 12.607172 12.268433 14.165899 -0.325796 N 11.954176 12.600089 12.945805 -0.338989 N 11.684272 15.284926 10.946677 -0.311962 N 10.888489 16.234814 11.600227 -0.318104 N 14.475609 16.113925 11.895129 -0.208128 N 9.505882 11.120416 17.234943 -0.305844 N 10.242460 12.033835 16.471989 -0.330240 N 20.725210 22.919058 11.979263 -0.229234 N 25.667082 28.523340 16.446433 -0.326262 N 25.014086 27.303246 16.114777 -0.337138 N 24.744179 25.304115 13.429938 -0.312046 N 23.948395 25.957665 12.480050 -0.319556 N 27.535515 26.252566 12.600940 -0.208648 N 13.859177 2.877530 17.594453 -0.305671 N 14.595755 2.114575 16.681034 -0.331268 N 16.371909 26.336695 5.795806 -0.228027 N 25.667080 14.548977 26.625849 -0.326197 N 25.014086 15.769071 26.957506 -0.337011 N 16.037568 17.768179 0.927490 -0.312222 N 15.241785 17.114629 1.877377 -0.319348 N 18.828904 16.819728 1.756488 -0.209303 N 22.565786 11.479932 25.477829 -0.306745 N 23.302366 12.242887 26.391249 -0.329210 N 7.665305 16.735599 8.561621 -0.230056 O 13.096483 25.366705 2.146148 -0.493017 O 20.612036 28.075397 27.816941 -0.451771 O 24.314081 25.364428 28.013638 -0.485076 O 21.127465 27.879273 24.976181 -0.476871 O 15.703238 1.384936 23.455155 -0.457302 O 14.036797 1.148616 27.753482 -0.490365 O 18.513731 24.644528 4.589495 -0.487242 O 15.412438 23.868650 1.805877 -0.460339 O 17.005749 27.882414 3.408166 -0.489235 O 21.803084 17.705589 12.211279 -0.494150 O 20.612022 14.996920 15.255341 -0.452079 O 24.314069 17.707889 15.058644 -0.483924 O 21.127454 15.193044 18.096102 -0.476903 O 24.409842 12.972526 19.617127 -0.457999 O 22.743396 13.208846 15.318801 -0.491721 O 9.807130 18.427766 9.767932 -0.486277 O 24.119041 19.203644 12.551550 -0.461025 O 8.299146 15.189880 10.949261 -0.487503 O 17.449789 26.568716 11.009275 -0.493738 O 7.552113 0.897925 13.717948 -0.452442 O 11.254158 0.701226 11.006978 -0.484722 O 8.067545 3.738685 13.521825 -0.477334 O 11.349935 5.259713 15.742345 -0.457405 O 9.683490 0.961386 15.506022 -0.491264 O 22.867033 24.125368 10.287097 -0.485060 O 19.765744 26.908985 9.511221 -0.461035 O 21.359053 25.306700 13.524984 -0.487879 O 8.743179 16.503578 3.348152 -0.493647 O 7.552113 13.459514 0.639480 -0.451408 O 11.254161 13.656213 3.350449 -0.484218 O 8.067542 10.618754 0.835602 -0.477326 O 20.056544 9.097749 27.329938 -0.457896 O 18.390103 13.396076 27.566261 -0.492012 O 14.160427 18.946926 4.070331 -0.486989 O 11.059135 16.163309 4.846206 -0.461860 O 12.652441 17.765594 0.832444 -0.487252 O 21.729949 3.348173 26.568707 -0.493018 O 14.214396 0.639481 0.897914 -0.451772 O 10.512351 3.350450 0.701217 -0.485075 O 13.698967 0.835605 3.738674 -0.476872 O 19.123194 27.329942 5.259700 -0.457301 O 20.789635 27.566262 0.961373 -0.490365 O 16.312701 4.070350 24.125360 -0.487242 O 19.413994 4.846228 26.908978 -0.460340 O 17.820683 0.832464 25.306689 -0.489235 O 13.023348 11.009289 16.503576 -0.494151 O 14.214410 13.717958 13.459514 -0.452080 O 10.512363 11.006989 13.656211 -0.483926 O 13.698978 13.521834 10.618753 -0.476904 O 10.416590 15.742352 9.097728 -0.457999 O 12.083036 15.506032 13.396054 -0.491722 O 25.019302 10.287112 18.946923 -0.486277 O 10.707391 9.511234 16.163305 -0.461025 O 26.527286 13.524998 17.765594 -0.487503 O 17.376643 2.146162 17.705580 -0.493738 O 27.274319 27.816953 14.996907 -0.452442 O 23.572274 28.013652 17.707877 -0.484722 O 26.758887 24.976193 15.193030 -0.477334 O 23.476497 23.455165 12.972510 -0.457405 O 25.142942 27.753492 13.208833 -0.491263 O 11.959399 4.589510 18.427758 -0.485062 O 15.060688 1.805893 19.203634 -0.461035 O 13.467379 3.408178 15.189871 -0.487880 O 26.083253 12.211300 25.366703 -0.493648 O 27.274319 15.255364 28.075375 -0.451409 O 23.572271 15.058665 25.364406 -0.484219 O 26.758890 18.096124 27.879253 -0.477328 O 14.769888 19.617129 1.384917 -0.457897 O 16.436329 15.318802 1.148594 -0.492014 O 20.666005 9.767952 24.644524 -0.486989 O 23.767297 12.551569 23.868649 -0.461861 O 22.173991 10.949284 27.882411 -0.487252 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Mn 14.406477 25.254141 0.831008 0.957908 149.272777 0.30705124E+04 0.11035495E+06 21.200543 16.876498 0.373111 1.900324 0.999322 55.373983 159.553174 0.489937 0.347844 -1.187063 0.035340 -0.098106 0.016020 0.105501 -0.014576 -0.069591 -0.007375 -0.125282 -0.019980 -0.108887 0.041232 0.067655 26.378621 26.920581 -6.301042 2.694745 23.665276 -10.682288 28.550006 3.720855 2 Mn 13.138971 0.051995 26.439777 0.926623 116.034955 0.21631437E+04 0.72041718E+05 20.339957 15.953407 0.434599 1.916314 0.997812 55.945792 161.061586 0.416826 0.441218 -1.105879 -0.048338 -0.039364 0.056853 0.084370 0.114601 -0.007139 0.050899 0.058024 0.154737 -0.153797 0.047371 0.106427 26.983567 21.180941 1.113246 -0.651902 26.517140 -10.856171 33.252620 3.656399 3 Mn 17.868050 26.301662 4.099907 0.938730 103.173432 0.19468153E+04 0.63355171E+05 19.038534 15.283602 0.425381 1.915545 0.997792 55.707403 160.208602 0.418303 0.449943 -1.096939 0.057227 0.044863 0.044533 0.085269 -0.032995 0.124872 -0.015024 -0.107667 -0.067069 -0.158693 0.043392 0.115301 23.505685 27.089120 5.094584 1.981864 22.969347 -3.199572 20.458589 3.653349 4 Mn 23.113080 17.818153 13.526420 0.957860 149.255122 0.30705917E+04 0.11035800E+06 21.198093 16.876661 0.373232 1.900351 0.999312 55.374839 159.553348 0.489939 0.347842 -1.187070 0.035489 0.098578 -0.016166 0.106011 0.014142 0.069568 -0.008124 -0.124399 -0.016713 -0.108611 0.042035 0.066575 26.371319 26.918912 6.296023 -2.687294 23.655574 -10.672298 28.539470 3.721510 5 Mn 21.845573 14.305467 16.632505 0.928363 115.907780 0.21599161E+04 0.71905036E+05 20.324256 15.940439 0.437277 1.917403 0.997851 55.898497 160.875681 0.417051 0.441159 -1.105952 -0.048071 0.039520 -0.057279 0.084578 -0.114198 0.006732 0.052336 0.057913 0.157203 -0.154153 0.047056 0.107096 26.962148 21.165653 -1.114586 0.650145 26.495242 -10.843015 33.225548 3.659658 6 Mn 9.161448 16.770632 10.257521 0.939937 103.094746 0.19451461E+04 0.63293177E+05 19.036894 15.283093 0.425877 1.915861 0.997831 55.693631 160.208073 0.418023 0.450300 -1.096620 0.058373 -0.045997 -0.045057 0.086910 0.032968 -0.124740 -0.014773 -0.108254 -0.067007 -0.158737 0.043717 0.115020 23.503110 27.087463 -5.093122 -1.981457 22.963371 -3.200618 20.458494 3.651305 7 Mn 18.759784 27.883856 10.896713 0.958098 149.126439 0.30665735E+04 0.11017432E+06 21.184090 16.863156 0.376445 1.901486 0.999323 55.349079 159.435641 0.490257 0.347741 -1.187191 0.035776 -0.015961 -0.098511 0.106015 0.069264 -0.013597 0.007304 -0.052067 0.197591 -0.108278 0.040950 0.067328 26.357481 26.901763 -2.690849 -6.297753 28.523457 10.672100 23.647222 3.720889 8 Mn 8.785665 2.275090 14.409401 0.929448 115.817147 0.21578589E+04 0.71814357E+05 20.309947 15.929904 0.439067 1.918430 0.997839 55.845412 160.660927 0.417334 0.440996 -1.106133 -0.050035 -0.057421 -0.039593 0.085838 0.007259 0.115351 -0.052438 -0.051128 -0.165986 -0.155659 0.048076 0.107583 26.943029 21.149694 0.655451 1.118087 33.206164 10.834759 26.473230 3.658268 9 Mn 22.221353 24.614958 11.944231 0.939131 103.150394 0.19463912E+04 0.63340597E+05 19.039194 15.284485 0.423998 1.915121 0.997816 55.707637 160.230457 0.418168 0.450094 -1.096802 0.058160 -0.045163 0.046090 0.086871 -0.125836 -0.033638 0.014553 -0.019968 0.195087 -0.159745 0.043671 0.116074 23.506685 27.095197 -1.980338 5.097070 20.458564 3.200831 22.966294 3.656257 10 Mn 10.053173 15.188438 3.460714 0.957549 149.267703 0.30704646E+04 0.11035180E+06 21.198658 16.875634 0.373201 1.900422 0.999327 55.376312 159.554066 0.489986 0.347814 -1.187100 0.035911 0.015616 0.098701 0.106185 -0.069285 0.013677 0.008058 -0.053550 0.196722 -0.108506 0.041445 0.067061 26.374426 26.920292 2.695055 6.303975 28.541270 10.677333 23.661716 3.721333 11 Mn 17.492279 12.082372 28.662881 0.927771 115.928769 0.21605142E+04 0.71923540E+05 20.319146 15.937048 0.443076 1.919040 0.997754 55.895067 160.817587 0.417352 0.440849 -1.106245 -0.048890 0.057100 0.039150 0.084755 -0.006915 -0.114359 -0.052309 -0.049333 -0.162811 -0.153918 0.046767 0.107151 26.955008 21.159522 -0.650822 -1.116735 33.218724 10.840627 26.486779 3.660445 12 Mn 13.514744 18.457336 2.413196 0.938710 103.193858 0.19473696E+04 0.63376648E+05 19.039792 15.284987 0.425460 1.915562 0.997766 55.704301 160.195204 0.418323 0.449897 -1.096986 0.058052 0.044707 -0.046254 0.086650 0.125370 0.032814 0.015151 -0.020560 0.190954 -0.158500 0.042826 0.115674 23.507370 27.093968 1.981356 -5.095951 20.461342 3.199812 22.966800 3.657240 13 Mn 20.419955 3.460737 27.883847 0.957908 149.272698 0.30705103E+04 0.11035486E+06 21.200533 16.876491 0.373112 1.900324 0.999322 55.373971 159.553110 0.489937 0.347844 -1.187063 -0.035340 0.098106 -0.016020 0.105500 -0.014577 -0.069591 -0.007375 -0.125282 -0.019980 -0.108888 0.041233 0.067655 26.378609 26.920570 -6.301038 2.694742 23.665264 -10.682282 28.549992 3.720854 14 Mn 21.687461 28.662883 2.275078 0.926624 116.034929 0.21631433E+04 0.72041697E+05 20.339953 15.953405 0.434600 1.916315 0.997812 55.945784 161.061550 0.416826 0.441218 -1.105879 0.048338 0.039364 -0.056853 0.084370 0.114601 -0.007139 0.050899 0.058025 0.154738 -0.153797 0.047371 0.106427 26.983560 21.180938 1.113247 -0.651903 26.517132 -10.856168 33.252611 3.656399 15 Mn 16.958382 2.413216 24.614948 0.938729 103.173422 0.19468151E+04 0.63355164E+05 19.038535 15.283603 0.425381 1.915545 0.997792 55.707399 160.208603 0.418303 0.449944 -1.096939 -0.057227 -0.044863 -0.044533 0.085269 -0.032995 0.124872 -0.015024 -0.107667 -0.067068 -0.158693 0.043392 0.115301 23.505686 27.089122 5.094584 1.981864 22.969346 -3.199573 20.458590 3.653349 16 Mn 11.713352 10.896725 15.188435 0.957860 149.255008 0.30705890E+04 0.11035788E+06 21.198088 16.876659 0.373230 1.900350 0.999312 55.374803 159.553247 0.489939 0.347842 -1.187070 -0.035489 -0.098578 0.016166 0.106011 0.014141 0.069568 -0.008125 -0.124399 -0.016713 -0.108611 0.042035 0.066575 26.371307 26.918916 6.296017 -2.687283 23.655558 -10.672280 28.539448 3.721513 17 Mn 12.980859 14.409411 12.082350 0.928360 115.907917 0.21599202E+04 0.71905208E+05 20.324273 15.940456 0.437275 1.917402 0.997851 55.898506 160.875749 0.417050 0.441159 -1.105952 0.048071 -0.039520 0.057279 0.084578 -0.114198 0.006732 0.052335 0.057913 0.157202 -0.154152 0.047056 0.107096 26.962168 21.165677 -1.114591 0.650162 26.495266 -10.843039 33.225561 3.659655 18 Mn 25.664984 11.944246 18.457334 0.939936 103.094764 0.19451463E+04 0.63293186E+05 19.036896 15.283094 0.425877 1.915861 0.997831 55.693644 160.208119 0.418023 0.450300 -1.096620 -0.058373 0.045997 0.045057 0.086910 0.032968 -0.124740 -0.014773 -0.108254 -0.067008 -0.158737 0.043717 0.115020 23.503115 27.087473 -5.093131 -1.981457 22.963380 -3.200616 20.458494 3.651307 19 Mn 16.066648 0.831022 17.818142 0.958099 149.126458 0.30665739E+04 0.11017434E+06 21.184093 16.863159 0.376444 1.901485 0.999323 55.349079 159.435656 0.490257 0.347741 -1.187191 -0.035776 0.015961 0.098511 0.106015 0.069265 -0.013597 0.007305 -0.052067 0.197591 -0.108278 0.040950 0.067328 26.357485 26.901770 -2.690854 -6.297756 28.523457 10.672101 23.647228 3.720890 20 Mn 26.040767 26.439788 14.305454 0.929447 115.817211 0.21578605E+04 0.71814423E+05 20.309952 15.929908 0.439068 1.918430 0.997839 55.845416 160.660935 0.417334 0.440996 -1.106133 0.050035 0.057421 0.039593 0.085838 0.007259 0.115351 -0.052438 -0.051128 -0.165986 -0.155660 0.048077 0.107583 26.943037 21.149700 0.655457 1.118089 33.206172 10.834771 26.473238 3.658268 21 Mn 12.605079 4.099920 16.770624 0.939130 103.150272 0.19463880E+04 0.63340483E+05 19.039198 15.284486 0.423994 1.915119 0.997816 55.707629 160.230537 0.418168 0.450094 -1.096801 -0.058160 0.045163 -0.046090 0.086871 -0.125835 -0.033638 0.014553 -0.019968 0.195084 -0.159743 0.043670 0.116073 23.506693 27.095205 -1.980335 5.097073 20.458567 3.200835 22.966307 3.656265 22 Mn 24.773259 13.526440 25.254141 0.957549 149.267708 0.30704644E+04 0.11035179E+06 21.198664 16.875638 0.373200 1.900422 0.999327 55.376299 159.554062 0.489985 0.347814 -1.187099 -0.035911 -0.015616 -0.098701 0.106185 -0.069285 0.013678 0.008058 -0.053550 0.196722 -0.108506 0.041446 0.067061 26.374434 26.920304 2.695048 6.303981 28.541278 10.677332 23.661721 3.721333 23 Mn 17.334153 16.632506 0.051974 0.927771 115.928707 0.21605129E+04 0.71923486E+05 20.319139 15.937044 0.443076 1.919040 0.997754 55.895051 160.817526 0.417352 0.440849 -1.106245 0.048890 -0.057100 -0.039150 0.084755 -0.006915 -0.114359 -0.052309 -0.049333 -0.162811 -0.153917 0.046767 0.107150 26.954997 21.159513 -0.650822 -1.116731 33.218710 10.840621 26.486769 3.660445 24 Mn 21.311688 10.257542 26.301659 0.938710 103.193888 0.19473705E+04 0.63376683E+05 19.039793 15.284989 0.425461 1.915563 0.997766 55.704309 160.195223 0.418323 0.449897 -1.096986 -0.058052 -0.044707 0.046254 0.086650 0.125371 0.032814 0.015151 -0.020560 0.190955 -0.158500 0.042826 0.115674 23.507371 27.093970 1.981355 -5.095951 20.461344 3.199810 22.966799 3.657239 25 H 11.548451 25.579196 4.106224 0.122851 1.183909 0.88523340E+01 0.88300045E+02 1.796806 1.701229 -0.907533 2.445924 0.998949 3.373317 9.231662 0.500846 1.226024 -0.723327 0.008347 -0.018898 0.024132 0.031768 -0.010878 -0.006391 -0.009180 0.009006 0.020989 -0.019919 0.008264 0.011655 1.845977 1.678666 -0.137235 0.231557 1.767360 -0.408989 2.091906 0.000158 26 H 9.678274 26.825421 4.335943 0.097261 1.251086 0.91677281E+01 0.91313068E+02 1.792197 1.676225 -0.785356 2.492245 0.999270 3.328558 8.804059 0.535058 1.149302 -0.742650 -0.017950 0.000978 0.031429 0.036207 -0.014120 -0.007096 -0.007033 0.006321 0.026684 -0.022100 0.009556 0.012543 1.858065 1.931549 0.014148 -0.523480 1.403449 -0.063994 2.239198 -0.000260 27 H 26.253899 28.100359 2.624538 0.115215 1.243126 0.88268755E+01 0.88130108E+02 1.869294 1.707764 -0.768456 2.510246 0.999532 3.399889 9.359849 0.495118 1.239025 -0.720216 -0.036188 0.019220 0.005426 0.041333 -0.017385 -0.006060 -0.009820 0.015806 0.017685 -0.026193 0.010036 0.016156 1.991321 2.749788 -0.519521 -0.153027 1.714069 -0.031741 1.510106 0.000130 28 H 10.097931 28.232446 0.585783 0.116447 1.080922 0.77449472E+01 0.75292515E+02 1.725005 1.615028 -1.002265 2.399983 0.998118 3.478333 9.636496 0.498884 1.262912 -0.712486 -0.018310 0.022392 -0.031580 0.042825 -0.013803 0.007261 -0.007178 0.007155 0.002539 -0.014808 -0.004581 0.019389 1.798007 1.738195 -0.233303 0.155162 1.711291 -0.534714 1.944534 0.000022 29 H 25.290961 27.327948 26.047245 0.126353 0.961643 0.72657802E+01 0.70256058E+02 1.664128 1.613571 -0.948955 2.419096 0.997179 3.636030 10.400221 0.471389 1.343771 -0.694122 0.021800 0.018411 -0.000856 0.028547 0.000210 -0.000570 0.007037 -0.009332 -0.005292 -0.006186 -0.003637 0.009823 1.705807 1.661135 0.397286 0.017670 2.094960 -0.036086 1.361326 0.000572 30 H 24.178257 26.612948 25.154213 0.127429 1.103738 0.85015420E+01 0.84517093E+02 1.758558 1.696283 -0.881273 2.459600 0.997354 3.477362 9.712420 0.485433 1.269200 -0.712268 -0.013009 -0.007473 -0.028388 0.032109 0.000195 0.003127 0.003171 0.010596 0.013384 -0.008346 0.000912 0.007434 1.807908 1.775022 -0.189215 0.456987 1.549244 -0.233771 2.099457 0.000156 31 H 25.259616 24.686181 25.162827 0.142732 1.098734 0.81772126E+01 0.78640762E+02 1.610964 1.554151 -0.757780 2.516504 0.999858 3.072475 7.818199 0.574978 1.107675 -0.754404 -0.018601 -0.004947 -0.004862 0.019852 0.000359 0.003227 0.001341 0.010291 -0.011421 -0.005378 -0.002602 0.007980 1.620876 1.410834 0.243854 0.173326 1.932294 0.284050 1.519499 -0.000003 32 H 26.417594 25.774474 24.987667 0.144556 1.060885 0.77424616E+01 0.73574412E+02 1.579884 1.516772 -0.772714 2.511027 0.999868 3.057727 7.777262 0.578449 1.114277 -0.752007 0.004726 0.014601 -0.008987 0.017785 -0.000170 -0.002766 -0.004238 -0.004447 -0.008973 -0.006251 0.000300 0.005951 1.597233 1.674788 0.219385 -0.372071 1.459753 -0.209211 1.657157 0.000044 33 H 26.161620 25.102547 26.417667 0.137979 1.007029 0.73066193E+01 0.70374109E+02 1.680047 1.588649 -0.998219 2.398696 0.997857 3.552014 9.965057 0.490952 1.295301 -0.704268 -0.000775 -0.000095 0.020822 0.020837 -0.005318 0.006840 -0.001113 -0.007138 0.007357 -0.010257 0.001302 0.008955 1.740525 1.565906 -0.182895 0.364127 1.632391 -0.369176 2.023278 -0.000006 34 H 19.992123 26.641661 23.144173 0.123133 1.278876 0.95735034E+01 0.96322692E+02 1.818602 1.713478 -0.998347 2.403936 0.998088 3.302337 8.758101 0.529335 1.150052 -0.743069 -0.025352 -0.019665 0.011071 0.033942 0.016753 -0.000447 0.003992 0.007234 0.024197 -0.021561 0.007615 0.013946 1.838412 2.016366 0.438170 -0.251642 1.749654 -0.163837 1.749215 0.000252 35 H 20.404814 26.635916 20.887186 0.098758 1.317999 0.94191932E+01 0.94341386E+02 1.847233 1.690989 -0.800513 2.483914 0.999203 3.354238 8.861937 0.537178 1.138412 -0.745312 -0.022103 -0.022111 -0.021756 0.038089 0.017771 -0.001383 0.004721 0.007251 0.020930 -0.022328 0.007197 0.015131 1.933288 1.780735 0.337508 0.444478 1.731440 0.406931 2.287690 -0.000234 36 H 22.200115 27.885012 20.022868 0.104994 1.160783 0.77939564E+01 0.76679954E+02 1.873018 1.660878 -1.203671 2.293577 0.995408 3.812739 10.992536 0.469066 1.327238 -0.696429 0.006341 0.004734 -0.035784 0.036648 0.013426 0.000944 -0.000994 0.009631 0.028079 -0.019008 0.009289 0.009719 2.089174 1.496140 0.042187 -0.177512 1.481824 0.117714 3.289557 0.000075 37 H 14.872626 0.307266 21.481583 0.106958 1.290471 0.98694819E+01 0.10235480E+03 1.965877 1.841488 -1.321279 2.242392 0.994111 3.849517 11.162166 0.458371 1.288472 -0.706056 0.030707 0.015181 -0.015995 0.037805 0.005166 -0.009382 0.000535 0.016138 0.006249 -0.011632 -0.003234 0.014865 2.020196 2.099872 0.430416 -0.258563 1.846636 -0.191956 2.114078 0.000193 38 H 16.070660 3.606608 27.520317 0.119633 1.065898 0.82680718E+01 0.82389807E+02 1.771872 1.715628 -0.965948 2.415079 0.996429 3.670375 10.580704 0.460430 1.334975 -0.696806 0.007031 0.028751 -0.013046 0.032346 0.002574 -0.001289 -0.004794 -0.010779 -0.005364 -0.005110 -0.004013 0.009122 1.824087 1.746124 0.359893 -0.295181 1.925486 -0.342038 1.800650 -0.000195 39 H 16.312703 2.486729 28.634453 0.116625 0.981743 0.75081123E+01 0.72774090E+02 1.652534 1.614298 -0.808253 2.481986 0.998007 3.554699 9.988872 0.485503 1.301571 -0.703749 0.015375 -0.007412 0.021426 0.027393 -0.008952 0.003524 -0.001189 0.002040 -0.003005 -0.008806 -0.001729 0.010535 1.694773 1.788575 -0.217228 0.342115 1.584969 -0.262739 1.710775 0.000570 40 H 5.385905 3.017932 0.732229 0.138692 1.153531 0.87897818E+01 0.87380669E+02 1.746034 1.672850 -1.042261 2.374313 0.998473 3.436827 9.340588 0.516062 1.193898 -0.729313 -0.004435 -0.019514 0.001640 0.020079 -0.000520 -0.005557 -0.003241 0.000001 -0.007483 -0.007492 0.001692 0.005800 1.786976 1.791675 0.403592 -0.222133 1.948193 -0.325518 1.621059 0.000048 41 H 6.516022 4.120582 0.996405 0.141518 1.072772 0.77525750E+01 0.74781256E+02 1.677257 1.580826 -0.838614 2.478109 0.999301 3.297333 8.863521 0.525298 1.208797 -0.726147 0.015644 0.005854 0.007398 0.018268 0.002486 -0.000303 0.005934 0.005832 0.002110 -0.008001 0.002466 0.005535 1.715217 1.664950 0.305603 0.393532 1.722000 0.333996 1.758702 0.000032 42 H 14.174363 4.321609 28.516723 0.137403 1.148653 0.88150490E+01 0.86812562E+02 1.688146 1.637103 -0.829449 2.476391 0.999673 3.218026 8.422151 0.545494 1.140141 -0.745259 -0.000280 0.006675 -0.017239 0.018488 -0.002116 -0.001863 -0.002932 -0.003356 0.024676 -0.007392 -0.001700 0.009092 1.711880 1.709166 -0.351961 0.267146 1.879824 -0.303262 1.546648 0.000008 43 H 11.457902 1.975605 28.152044 0.084409 1.385556 0.10212013E+02 0.10568826E+03 1.992631 1.821286 -1.101104 2.339161 0.996799 3.682947 10.305139 0.485864 1.218082 -0.723672 0.010727 -0.018377 0.041534 0.046667 -0.009619 -0.000051 -0.000096 -0.010215 0.062295 -0.021273 0.000508 0.020765 2.114259 1.886162 -0.319308 0.392761 1.985482 -0.647305 2.471132 0.000920 44 H 10.183257 3.959801 28.080257 0.129787 1.121627 0.83117082E+01 0.80598842E+02 1.642053 1.580019 -0.954471 2.427087 0.998732 3.186650 8.254895 0.560792 1.126330 -0.748111 -0.005872 0.017771 0.031177 0.036364 -0.009555 0.002481 0.002680 -0.010940 0.049163 -0.019543 0.002735 0.016808 1.634194 1.556834 -0.266316 -0.133243 1.613681 0.223932 1.732069 0.000313 45 H 10.406144 3.821967 24.180779 0.123365 1.190104 0.87887711E+01 0.87427944E+02 1.782555 1.678913 -1.040519 2.382901 0.997626 3.434290 9.357657 0.511946 1.202706 -0.727475 -0.002537 0.017542 -0.020951 0.027443 -0.009604 0.000931 -0.004290 -0.010393 0.018466 -0.014097 0.002821 0.011276 1.827343 1.551903 -0.114768 -0.082437 1.591597 -0.388756 2.338529 0.000349 46 H 11.677307 1.926786 24.376040 0.069986 1.415422 0.10537911E+02 0.11036084E+03 2.044010 1.865739 -1.267521 2.262940 0.993697 3.862126 11.013425 0.472136 1.238735 -0.717764 0.015301 -0.019390 -0.036877 0.044385 -0.008237 -0.001862 0.004075 -0.007210 0.036561 -0.015102 0.001129 0.013974 2.139854 1.994974 -0.394864 -0.583570 1.859955 0.397569 2.564634 0.001125 47 H 25.930013 5.019377 24.993410 0.106088 1.300357 0.11092643E+02 0.11675737E+03 1.893548 1.885435 -0.949629 2.409350 0.997248 3.637908 10.139045 0.484214 1.201764 -0.728875 -0.024518 -0.005714 -0.013266 0.028456 -0.001306 0.002977 0.005280 0.011914 0.013056 -0.010431 0.002660 0.007771 1.880927 1.957912 -0.051886 0.241633 1.668066 0.102082 2.016802 0.000075 48 H 9.596432 5.969839 25.685438 0.108258 1.178236 0.92203082E+01 0.91983428E+02 1.721806 1.676457 -0.736421 2.509818 0.999398 3.371809 8.930412 0.537120 1.143065 -0.743537 0.010070 0.024812 0.009525 0.028421 0.006292 -0.003317 0.004865 0.000796 -0.007155 -0.009741 0.002131 0.007610 1.741588 1.781258 0.260742 -0.167789 2.069780 -0.078718 1.373727 0.000054 49 H 19.278169 22.521065 5.653955 0.126259 1.182938 0.86162920E+01 0.85599147E+02 1.801051 1.678839 -1.120892 2.347496 0.996678 3.479840 9.588710 0.502606 1.226674 -0.721269 0.024239 0.004657 0.020725 0.032230 -0.000998 0.013413 -0.006440 -0.011917 -0.009729 -0.017789 0.003563 0.014226 1.873914 2.116268 0.197207 0.610304 1.638887 0.140727 1.866588 0.000182 50 H 18.487609 20.381808 5.409879 0.095908 1.221377 0.87571027E+01 0.86178616E+02 1.752693 1.627991 -0.792668 2.484808 0.999258 3.329640 8.737137 0.548393 1.134946 -0.745428 0.014424 -0.027490 0.020778 0.037356 0.003028 0.016631 -0.004949 -0.013679 -0.023471 -0.023153 0.010636 0.012517 1.821006 1.644832 -0.376364 0.239736 2.163584 -0.362510 1.654603 -0.000149 51 H 16.718427 19.925241 3.913835 0.113754 1.191660 0.84296686E+01 0.84033818E+02 1.874997 1.709513 -0.989492 2.403784 0.997612 3.597649 10.223860 0.472604 1.300066 -0.704557 -0.017145 -0.036745 -0.004748 0.040826 0.003279 0.014786 -0.003496 -0.025620 -0.014646 -0.023251 0.007372 0.015880 2.018173 1.792422 0.440386 0.058144 2.746426 0.144901 1.515671 0.000176 52 H 15.814682 21.656746 2.716425 0.103689 1.066447 0.77746325E+01 0.77041692E+02 1.815033 1.695167 -1.434149 2.187128 0.992339 4.019156 11.929858 0.445947 1.386043 -0.683562 -0.027083 -0.011792 -0.023631 0.037828 0.003967 0.007688 0.000709 0.002074 -0.010401 -0.008944 -0.000570 0.009514 1.894236 2.000356 0.233854 0.456295 1.829759 0.162413 1.852594 0.000034 53 H 14.963179 28.473651 1.027992 0.125118 1.025936 0.79455327E+01 0.79136649E+02 1.773427 1.715513 -1.320869 2.238566 0.994548 3.961921 11.776433 0.442747 1.388981 -0.683440 -0.014217 -0.007994 -0.025033 0.029878 -0.000641 -0.000974 0.008323 0.009663 0.020367 -0.011930 0.001296 0.010634 1.825107 1.696229 0.071528 0.438940 1.589089 -0.015268 2.190002 -0.000506 54 H 7.323993 0.778174 1.656847 0.132838 0.907339 0.65677580E+01 0.61439253E+02 1.559525 1.503178 -0.651512 2.567362 0.999630 3.332674 9.138912 0.507508 1.290134 -0.706749 0.014904 0.022256 -0.004211 0.027114 0.004713 -0.004472 -0.000840 0.000103 -0.019509 -0.008322 -0.000603 0.008925 1.617400 1.580698 0.370065 -0.066213 1.873048 -0.274623 1.398453 0.000352 55 H 13.873114 28.513854 3.434297 0.140875 1.108203 0.85526084E+01 0.85619085E+02 1.793347 1.725281 -1.042933 2.381874 0.997732 3.582696 10.222514 0.468794 1.305125 -0.703458 -0.004924 -0.016499 0.005620 0.018112 0.000441 -0.005883 -0.002489 -0.009687 -0.003965 -0.008908 0.001953 0.006955 1.838782 1.639643 0.305205 -0.173539 2.104647 -0.513308 1.772057 -0.000085 56 H 4.832165 1.042351 2.483835 0.149123 1.157141 0.87718843E+01 0.86994435E+02 1.753487 1.678156 -0.867160 2.468739 0.999588 3.264745 8.807983 0.512985 1.203936 -0.729159 -0.011625 0.005575 -0.013106 0.018385 -0.005018 0.002236 -0.001124 0.007452 0.009903 -0.007901 0.001365 0.006536 1.795180 1.932968 -0.334328 0.367760 1.705089 -0.362011 1.747482 0.000199 57 H 5.964024 1.174440 3.609457 0.146515 1.103626 0.84763184E+01 0.82725150E+02 1.646171 1.608915 -0.852684 2.471727 0.999693 3.171908 8.284339 0.548006 1.145224 -0.743870 0.011416 0.008876 0.009453 0.017276 0.002114 0.000474 0.004775 0.004841 0.001336 -0.006364 0.001413 0.004951 1.627671 1.537370 0.248199 0.208675 1.672045 0.250097 1.673598 0.000036 58 H 21.524475 7.121305 26.147747 0.093496 1.199360 0.84267403E+01 0.84327650E+02 1.909796 1.726930 -1.138402 2.336228 0.994976 3.717237 10.720561 0.461184 1.327154 -0.698188 -0.044835 -0.010319 -0.009101 0.046898 0.003239 0.007806 0.001205 0.004516 -0.039147 -0.015554 0.002854 0.012700 2.024282 2.928229 0.200753 0.154235 1.729713 0.026839 1.414903 0.000737 59 H 22.976735 5.352470 26.440638 0.125893 1.085560 0.75945218E+01 0.74318036E+02 1.788915 1.640032 -1.402180 2.209775 0.993641 3.807669 10.988463 0.471277 1.328115 -0.695538 -0.011680 -0.030231 -0.002771 0.032527 -0.003873 0.006519 0.000793 -0.000144 -0.033675 -0.013675 0.003321 0.010355 1.897370 1.702873 0.363851 -0.015122 2.711454 -0.053880 1.277784 0.000812 60 H 25.940463 8.045924 26.722044 0.120388 1.130665 0.83838796E+01 0.82262004E+02 1.710309 1.630310 -0.972930 2.415294 0.998109 3.360910 9.037247 0.525080 1.188848 -0.731011 0.028688 0.005466 0.004474 0.029545 -0.002157 0.005064 -0.002730 0.003385 -0.052692 -0.018661 0.006042 0.012618 1.732739 2.224176 0.179413 0.046015 1.705142 0.048075 1.268899 0.000479 61 H 24.422033 9.699899 26.486582 0.087721 1.140241 0.79803549E+01 0.79245401E+02 1.879826 1.702963 -1.218302 2.291687 0.993606 3.876147 11.351426 0.452621 1.362760 -0.689520 0.017098 0.042773 -0.002275 0.046119 0.005744 -0.000500 -0.002133 -0.004240 -0.047492 -0.016006 0.001829 0.014177 2.021486 1.643731 0.257097 0.015899 3.005788 0.099981 1.414938 0.000542 62 H 25.090697 4.548455 26.991964 0.110010 1.252187 0.98731539E+01 0.10259064E+03 1.954607 1.857238 -1.194041 2.300760 0.993217 3.859524 11.269386 0.449929 1.310118 -0.701831 -0.012181 -0.024418 -0.004995 0.027741 0.002503 -0.007210 -0.001231 0.000057 -0.006614 -0.007978 0.000031 0.007947 2.032123 2.125549 0.401807 -0.145927 2.493576 -0.195796 1.477245 0.000022 63 H 26.144197 5.547732 27.652405 0.110947 1.185996 0.94136725E+01 0.94222192E+02 1.722978 1.688907 -0.743319 2.510040 0.999096 3.333575 8.789091 0.538553 1.136275 -0.746059 0.022168 0.007242 0.013332 0.026863 0.002796 0.001123 0.003534 0.009189 0.012332 -0.008235 0.002000 0.006236 1.717862 1.767322 -0.110134 0.299976 1.600523 0.072728 1.785741 0.000106 64 H 20.255050 17.493098 10.251203 0.122805 1.186109 0.88722506E+01 0.88556499E+02 1.799827 1.703746 -0.911758 2.444149 0.998958 3.375817 9.244266 0.500164 1.226895 -0.723133 0.008013 0.018895 -0.024064 0.031627 0.010980 0.006371 -0.009258 0.009290 0.021018 -0.020085 0.008409 0.011677 1.849235 1.681206 0.137770 -0.232346 1.770360 -0.410569 2.096139 0.000157 65 H 18.384871 16.246873 10.021484 0.097232 1.247801 0.91385629E+01 0.90926357E+02 1.786499 1.671536 -0.776457 2.495314 0.999349 3.327054 8.787932 0.536920 1.146528 -0.743292 -0.018057 -0.000636 -0.031640 0.036435 0.014130 0.007084 -0.007052 0.006456 0.026744 -0.022131 0.009571 0.012561 1.851789 1.924914 -0.014018 0.520154 1.399922 -0.063634 2.230530 -0.000262 66 H 17.547297 14.971935 11.732890 0.114173 1.247680 0.88633870E+01 0.88588737E+02 1.874372 1.711659 -0.772669 2.507760 0.999498 3.404702 9.379020 0.494380 1.239556 -0.720117 -0.036484 -0.019345 -0.005475 0.041657 0.017401 0.006090 -0.009753 0.015720 0.017652 -0.026161 0.010005 0.016156 1.997265 2.759925 0.522462 0.153897 1.718553 -0.031677 1.513316 0.000128 67 H 18.804531 14.839848 13.771644 0.116779 1.078983 0.77263817E+01 0.75045615E+02 1.720817 1.611455 -0.987708 2.405892 0.998239 3.472831 9.608062 0.500340 1.260351 -0.713050 -0.018326 -0.022394 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19.992115 16.430656 19.928109 0.124390 1.280664 0.95935127E+01 0.96605059E+02 1.823172 1.717594 -1.006103 2.401353 0.998010 3.301822 8.769496 0.527460 1.153174 -0.742330 -0.024778 0.019169 -0.010618 0.033078 -0.016980 0.000484 0.003763 0.007271 0.023610 -0.021655 0.007557 0.014098 1.843068 2.021579 -0.439804 0.252524 1.753957 -0.164388 1.753667 0.000245 74 H 20.404809 16.436401 22.185097 0.098718 1.325984 0.94874098E+01 0.95220226E+02 1.857125 1.698999 -0.813841 2.478395 0.999081 3.360816 8.895774 0.534878 1.140958 -0.744708 -0.021962 0.022135 0.021945 0.038130 -0.018147 0.001710 0.004489 0.007544 0.021395 -0.022797 0.007529 0.015268 1.944236 1.790169 -0.340729 -0.448928 1.740518 0.411101 2.302020 -0.000239 75 H 22.200110 15.187305 23.049414 0.104924 1.159536 0.77861700E+01 0.76592571E+02 1.872593 1.660771 -1.207580 2.292359 0.995312 3.812539 10.995107 0.468723 1.328394 -0.696201 0.006662 -0.004968 0.035811 0.036763 -0.013245 -0.001093 -0.000921 0.009529 0.028079 -0.018824 0.009048 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19.112745 10.535495 18.891503 0.123351 1.190958 0.87968181E+01 0.87537051E+02 1.784259 1.680355 -1.045978 2.380820 0.997520 3.435593 9.365919 0.511366 1.203671 -0.727254 -0.002708 -0.017678 0.020968 0.027559 0.009468 -0.000849 -0.004094 -0.010235 0.018601 -0.013959 0.002979 0.010980 1.829160 1.553161 0.114986 0.082492 1.593047 -0.389448 2.341274 0.000347 85 H 20.383909 12.430676 18.696242 0.070684 1.412650 0.10516629E+02 0.11012570E+03 2.045066 1.866736 -1.271727 2.262285 0.993642 3.860025 11.020996 0.470732 1.242570 -0.716927 0.015415 0.019163 0.036690 0.044170 0.008249 0.001583 0.004023 -0.007723 0.036606 -0.015234 0.001353 0.013881 2.140976 1.996079 0.395164 0.583811 1.861034 0.397683 2.565814 0.001123 86 H 17.223411 9.338085 18.078873 0.107052 1.296544 0.11053818E+02 0.11626957E+03 1.891609 1.883607 -0.952456 2.408985 0.997206 3.632768 10.127759 0.483785 1.203648 -0.728447 -0.024402 0.005530 0.013093 0.028239 0.001264 -0.003003 0.005282 0.011905 0.012920 -0.010405 0.002624 0.007782 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-1.326867 2.235698 0.994531 3.968466 11.808781 0.441820 1.390795 -0.683071 -0.014189 0.008272 0.024929 0.029853 0.000664 0.001104 0.008260 0.009534 0.020350 -0.011827 0.001200 0.010627 1.828968 1.699677 -0.071859 -0.440945 1.591890 -0.015175 2.195336 -0.000507 93 H 24.737207 13.579265 12.700580 0.132019 0.910427 0.65951114E+01 0.61758055E+02 1.562801 1.506040 -0.646020 2.569434 0.999699 3.339527 9.161783 0.507169 1.289680 -0.706825 0.015057 -0.022391 0.004479 0.027353 -0.004666 0.004544 -0.000816 0.000104 -0.019831 -0.008456 -0.000488 0.008944 1.620998 1.583996 -0.371702 0.066560 1.877952 -0.275778 1.401047 0.000352 94 H 22.579711 14.558440 10.923131 0.141970 1.101341 0.84856897E+01 0.84765387E+02 1.784496 1.717430 -1.031762 2.387739 0.997860 3.569331 10.166646 0.470406 1.303474 -0.703822 -0.005033 0.016251 -0.005357 0.017836 -0.000375 0.005833 -0.002424 -0.009610 -0.003952 -0.008838 0.002001 0.006838 1.829321 1.632288 -0.302797 0.172028 2.092690 -0.508631 1.762984 -0.000086 95 H 22.245377 13.315088 11.873593 0.150178 1.149339 0.86976327E+01 0.86056633E+02 1.743671 1.669520 -0.848303 2.477403 0.999644 3.254755 8.764684 0.515121 1.201748 -0.729646 -0.011344 -0.005519 0.012960 0.018086 0.004901 -0.002239 -0.001205 0.007789 0.009754 -0.007887 0.001311 0.006576 1.784716 1.921565 0.330771 -0.364042 1.695256 -0.358267 1.737328 0.000197 96 H 23.377234 13.182999 10.747970 0.147570 1.101382 0.84577854E+01 0.82516914E+02 1.645550 1.608539 -0.855085 2.471631 0.999688 3.168032 8.278674 0.547245 1.147196 -0.743390 0.011485 -0.008420 -0.009317 0.017018 -0.002196 -0.000171 0.004731 0.004846 0.001292 -0.006411 0.001651 0.004760 1.626994 1.536564 -0.247511 -0.207985 1.671379 0.249554 1.673039 0.000034 97 H 12.817870 7.236157 16.924536 0.092533 1.201846 0.84462923E+01 0.84561097E+02 1.911372 1.728104 -1.131071 2.338781 0.995026 3.720506 10.727745 0.461420 1.325883 -0.698448 -0.045336 0.010272 0.009226 0.047392 -0.003185 -0.007782 0.001194 0.004609 -0.039144 -0.015535 0.002856 0.012679 2.026123 2.931475 -0.201170 -0.154453 1.731060 0.026885 1.415835 0.000737 98 H 14.270132 9.004992 16.631644 0.124997 1.083421 0.75732853E+01 0.73997549E+02 1.780520 1.633232 -1.369340 2.222919 0.993954 3.795568 10.915882 0.474603 1.320817 -0.697069 -0.012016 0.031073 0.002544 0.033412 0.004156 -0.006608 0.000821 0.000008 -0.034183 -0.013888 0.003158 0.010730 1.887808 1.695207 -0.360610 0.014979 2.695047 -0.053371 1.273171 0.000807 99 H 17.233857 6.311538 16.350238 0.119050 1.133951 0.84118860E+01 0.82588875E+02 1.712057 1.631782 -0.969164 2.415805 0.998140 3.365633 9.046800 0.525552 1.187031 -0.731439 0.029027 -0.005510 -0.004129 0.029832 0.001985 -0.005098 -0.002825 0.003679 -0.053119 -0.018826 0.006157 0.012669 1.734567 2.227189 -0.179802 -0.046129 1.706673 0.048170 1.269837 0.000480 100 H 15.715425 4.657563 16.585700 0.087478 1.140079 0.79794038E+01 0.79227665E+02 1.879075 1.702454 -1.217019 2.292353 0.993628 3.875359 11.345750 0.452885 1.362108 -0.689655 0.017030 -0.043070 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-0.883900 2.454280 0.999093 3.380391 9.236152 0.503001 1.220349 -0.724562 0.008531 -0.024719 -0.019118 0.032393 0.006666 -0.010907 0.009502 -0.006094 -0.024237 -0.020278 0.008253 0.012024 1.845037 1.677726 -0.231533 -0.137226 2.090858 0.408865 1.766529 0.000161 104 H 14.031577 24.378922 12.467990 0.096851 1.251437 0.91711071E+01 0.91337001E+02 1.790538 1.674933 -0.784513 2.491955 0.999290 3.331338 8.805230 0.536138 1.147108 -0.743152 -0.018139 -0.031752 0.001021 0.036582 0.007148 -0.014174 0.007121 -0.009958 -0.022712 -0.022165 0.009657 0.012508 1.856186 1.929515 0.522325 0.014118 2.236565 0.063925 1.402477 -0.000260 105 H 13.194004 26.090328 13.742930 0.114646 1.248647 0.88731474E+01 0.88729133E+02 1.877118 1.713982 -0.777070 2.506621 0.999448 3.405696 9.390396 0.493346 1.241555 -0.719677 -0.036101 -0.005348 0.019258 0.041265 0.006103 -0.017262 0.009783 -0.001125 -0.032644 -0.026116 0.010138 0.015978 2.000367 2.764880 0.154251 -0.523635 1.515291 0.031758 1.720930 0.000130 106 H 14.451238 28.129083 13.875018 0.116888 1.077880 0.77186048E+01 0.74967405E+02 1.721332 1.611988 -0.994052 2.403578 0.998217 3.472703 9.614321 0.499524 1.262455 -0.712599 -0.018133 0.031280 0.022454 0.042561 -0.007383 -0.013727 0.007025 0.002032 -0.012393 -0.014808 -0.004498 0.019306 1.793923 1.734490 -0.154373 -0.232297 1.939809 0.532590 1.707469 0.000022 107 H 12.231040 2.667620 12.970500 0.126757 0.959647 0.72428376E+01 0.69940253E+02 1.657975 1.607961 -0.936215 2.424155 0.997228 3.625302 10.343912 0.473821 1.338671 -0.695166 0.021457 0.000923 0.018490 0.028339 0.000348 0.000298 -0.007125 -0.001733 0.016280 -0.006285 -0.003505 0.009790 1.699296 1.654968 -0.017618 0.394645 1.356988 0.035878 2.085933 0.000571 108 H 11.118337 3.560652 12.255500 0.127853 1.100885 0.84731980E+01 0.84154538E+02 1.754468 1.692618 -0.873331 2.463109 0.997512 3.472662 9.690699 0.486378 1.267949 -0.712532 -0.012839 0.028129 -0.007648 0.031852 -0.003268 0.000145 -0.002964 -0.001553 -0.022680 -0.008280 0.000744 0.007536 1.803549 1.770696 -0.454969 -0.188567 2.093808 0.232980 1.546144 0.000155 109 H 12.199696 3.552036 10.328733 0.142370 1.098977 0.81799713E+01 0.78679659E+02 1.611905 1.555015 -0.759441 2.516175 0.999868 3.072379 7.820430 0.574443 1.108533 -0.754203 -0.018749 0.005118 -0.004896 0.020042 -0.003069 0.000435 -0.001296 0.010910 -0.009374 -0.005307 -0.002565 0.007872 1.621822 1.411545 -0.173586 0.243923 1.520656 -0.284480 1.933266 -0.000002 110 H 13.357674 3.727197 11.417026 0.145122 1.058406 0.77169922E+01 0.73245962E+02 1.574331 1.511668 -0.754913 2.518126 0.999898 3.056589 7.760769 0.581131 1.110443 -0.752923 0.004696 0.008635 0.014664 0.017653 0.002898 -0.000002 0.004276 0.002125 0.010671 -0.006232 0.000258 0.005975 1.591563 1.668629 0.369973 0.218349 1.651189 0.208159 1.454873 0.000044 111 H 13.101699 2.297197 10.745099 0.138073 1.007654 0.73145720E+01 0.70494143E+02 1.683145 1.591419 -1.015094 2.391736 0.997850 3.556470 9.991868 0.489475 1.298408 -0.703604 -0.000731 -0.020498 -0.000067 0.020511 -0.006797 -0.005180 0.001030 -0.007599 0.007077 -0.010275 0.001460 0.008815 1.743802 1.569013 -0.365258 -0.183455 2.027044 0.370003 1.635349 -0.000007 112 H 6.932205 5.570692 12.284215 0.123820 1.280492 0.95900358E+01 0.96547755E+02 1.821755 1.716266 -1.008797 2.399997 0.997985 3.302588 8.766501 0.528207 1.151809 -0.742654 -0.025098 -0.010860 -0.019259 0.033448 0.000484 0.016975 -0.003914 -0.008381 -0.023046 -0.021761 0.007657 0.014104 1.841639 2.020048 0.252339 0.439380 1.752236 0.164263 1.752633 0.000251 113 H 7.344899 7.827679 12.278472 0.099594 1.320973 0.94456745E+01 0.94702482E+02 1.852987 1.695695 -0.815403 2.478371 0.999095 3.354620 8.876445 0.535161 1.141546 -0.744569 -0.022030 0.021535 -0.021975 0.037842 0.001630 0.017800 -0.004521 -0.006855 -0.021643 -0.022397 0.007395 0.015003 1.939633 1.786188 -0.446941 0.339355 2.295975 -0.409355 1.736736 -0.000236 114 H 9.140201 8.691997 13.527568 0.105133 1.160640 0.77945700E+01 0.76688910E+02 1.872925 1.661015 -1.206351 2.292545 0.995288 3.813317 10.995072 0.469007 1.327352 -0.696401 0.006379 0.035757 0.005131 0.036683 -0.001099 0.013363 0.000896 -0.009022 -0.028436 -0.018909 0.009045 0.009864 2.088920 1.496294 0.177414 0.042252 3.288410 -0.117676 1.482056 0.000075 115 H 10.519326 7.233284 14.664676 0.106805 1.288239 0.98442247E+01 0.10199113E+03 1.960675 1.836831 -1.311421 2.246382 0.994189 3.843256 11.125501 0.459978 1.285252 -0.706750 0.030855 0.016212 0.015438 0.038120 0.009453 0.005054 -0.000713 0.004817 -0.027594 -0.011725 -0.003168 0.014893 2.014685 2.094448 0.257726 0.428942 2.107645 0.191304 1.841962 0.000190 116 H 11.717353 1.194552 17.964013 0.120534 1.058708 0.81977630E+01 0.81506253E+02 1.763482 1.708088 -0.962696 2.417300 0.996513 3.655127 10.521266 0.461588 1.334616 -0.696927 0.006807 0.013162 0.028554 0.032170 0.001414 0.002647 0.004738 -0.002367 0.018251 -0.004934 -0.004041 0.008975 1.815081 1.738025 0.292646 0.356739 1.791783 0.338887 1.915434 -0.000196 117 H 11.959395 0.080415 16.844134 0.118254 0.976575 0.74580032E+01 0.72161265E+02 1.646251 1.608576 -0.806387 2.483743 0.998046 3.542340 9.942589 0.486556 1.301044 -0.703881 0.015453 -0.020802 -0.007390 0.026947 -0.003532 -0.008857 0.001217 0.001984 -0.001677 -0.008834 -0.001507 0.010341 1.688076 1.781407 -0.339477 -0.215497 1.703806 0.260706 1.579013 0.000569 118 H 18.445828 27.982640 17.375359 0.138165 1.154090 0.87959284E+01 0.87466344E+02 1.747674 1.674340 -1.049115 2.371595 0.998426 3.437258 9.346313 0.515359 1.195190 -0.729038 -0.004581 -0.001922 -0.019465 0.020089 0.005524 -0.000478 0.003064 0.003304 0.004271 -0.007352 0.001715 0.005636 1.788687 1.793330 0.222436 0.404182 1.622508 0.326023 1.950225 0.000049 119 H 19.575945 27.718464 18.478009 0.141876 1.073044 0.77546344E+01 0.74810080E+02 1.677904 1.581284 -0.839742 2.477443 0.999276 3.297754 8.866729 0.525070 1.209177 -0.726051 0.015415 -0.007325 0.005496 0.017930 0.000293 0.002575 -0.005881 0.002075 -0.009747 -0.008000 0.002485 0.005515 1.715950 1.665726 -0.393923 0.305940 1.759393 -0.334266 1.722730 0.000032 120 H 9.821055 0.198147 18.679013 0.137126 1.148913 0.88171159E+01 0.86836715E+02 1.688303 1.637203 -0.824778 2.478202 0.999679 3.218700 8.423690 0.545531 1.140013 -0.745291 -0.000522 0.017147 0.006654 0.018401 0.002022 -0.002231 0.002916 -0.014483 -0.007322 -0.007698 -0.001631 0.009329 1.712062 1.709183 -0.267233 -0.352028 1.546849 0.303486 1.880155 0.000009 121 H 7.104595 0.562824 16.333010 0.083927 1.385685 0.10214994E+02 0.10573906E+03 1.993880 1.822455 -1.097889 2.340355 0.996757 3.684058 10.313118 0.485291 1.219289 -0.723409 0.010603 -0.041677 -0.018476 0.046805 0.000026 -0.009746 0.000039 -0.036454 -0.016191 -0.021447 0.000521 0.020926 2.115589 1.887456 -0.393024 -0.319636 2.472482 0.647742 1.986830 0.000920 122 H 5.829950 0.634613 18.317206 0.129426 1.125147 0.83447300E+01 0.81007032E+02 1.646349 1.583860 -0.960071 2.424945 0.998719 3.190496 8.271926 0.559684 1.127334 -0.747873 -0.005867 -0.031113 0.017955 0.036398 -0.002547 -0.009644 -0.002733 -0.030022 -0.008419 -0.019617 0.002766 0.016851 1.638478 1.560682 0.134001 -0.267552 1.736875 -0.225139 1.617877 0.000313 123 H 23.466041 4.534090 18.179375 0.123731 1.188316 0.87736215E+01 0.87248212E+02 1.781586 1.678132 -1.044928 2.381503 0.997518 3.432072 9.353072 0.511710 1.203662 -0.727259 -0.002782 0.020860 0.017490 0.027364 -0.000675 -0.009509 0.004239 -0.014648 0.006350 -0.014121 0.003022 0.011099 1.826299 1.551201 0.082399 -0.114699 2.336852 0.388279 1.590844 0.000348 124 H 7.324003 4.338828 16.284194 0.070607 1.413114 0.10519276E+02 0.11015795E+03 2.045401 1.866864 -1.270959 2.262611 0.993638 3.859923 11.020152 0.470766 1.242427 -0.716963 0.015550 0.036728 -0.019415 0.044359 0.001561 -0.008112 -0.003957 -0.021777 -0.007069 -0.014966 0.001268 0.013698 2.141415 1.996401 0.584241 -0.395338 2.566625 -0.398013 1.861219 0.001124 125 H 21.576709 3.721461 19.376784 0.106459 1.299282 0.11081132E+02 0.11660746E+03 1.892553 1.884478 -0.948434 2.409962 0.997185 3.636750 10.134999 0.484323 1.201792 -0.728861 -0.024511 0.013164 -0.005609 0.028382 -0.003092 -0.001167 -0.005416 -0.000456 -0.024265 -0.010468 0.002551 0.007917 1.879939 1.956863 -0.241434 -0.051785 2.015651 -0.102015 1.667301 0.000075 126 H 22.656328 3.029433 20.327246 0.108902 1.178041 0.92221687E+01 0.92038744E+02 1.724596 1.679082 -0.749648 2.505278 0.999354 3.370644 8.939294 0.535336 1.146416 -0.742734 0.009970 -0.009518 0.024437 0.028057 0.003244 0.006332 -0.005014 0.003768 0.002413 -0.009817 0.002167 0.007649 1.744466 1.784204 0.168284 0.261231 1.375701 0.079014 2.073494 0.000055 127 H 23.631471 23.060907 8.163633 0.126582 1.182146 0.86078927E+01 0.85482679E+02 1.799002 1.677035 -1.115248 2.349816 0.996688 3.478082 9.577558 0.503392 1.225233 -0.721583 0.023897 -0.020962 0.004420 0.032094 -0.013376 -0.000928 0.006626 -0.000732 0.022965 -0.017849 0.003555 0.014294 1.871714 2.113722 -0.609248 0.196863 1.864403 -0.140476 1.637018 0.000182 128 H 22.840911 23.304981 6.024377 0.095765 1.218957 0.87355426E+01 0.85899901E+02 1.748996 1.624898 -0.785003 2.487891 0.999313 3.327644 8.724013 0.549553 1.133427 -0.745795 0.014400 -0.020892 -0.027809 0.037645 -0.016619 0.003034 0.005006 0.005087 0.031715 -0.023090 0.010599 0.012490 1.816978 1.641552 -0.238819 -0.374903 1.651210 0.361061 2.158174 -0.000149 129 H 21.071730 24.801025 5.567810 0.114488 1.189612 0.84126470E+01 0.83822216E+02 1.872875 1.707810 -0.988742 2.404368 0.997582 3.594238 10.211793 0.472827 1.300102 -0.704548 -0.017231 0.004804 -0.036714 0.040840 -0.014981 0.003208 0.003536 -0.005696 0.045554 -0.023420 0.007602 0.015819 2.015687 1.790486 -0.058011 0.439465 1.514236 -0.144560 2.742338 0.000177 130 H 20.167987 25.998436 7.299316 0.104222 1.067881 0.77872157E+01 0.77194710E+02 1.816076 1.696047 -1.437726 2.185238 0.992292 4.021836 11.938550 0.446042 1.385239 -0.683687 -0.026634 0.023388 -0.011687 0.037322 -0.007725 0.004190 -0.000854 0.006770 0.002404 -0.009111 -0.000701 0.009812 1.895363 2.001516 -0.456786 0.234099 1.853814 -0.162609 1.830757 0.000033 131 H 19.316486 27.686874 14.116223 0.125209 1.027509 0.79614614E+01 0.79344050E+02 1.775932 1.717736 -1.325163 2.236357 0.994552 3.967134 11.799944 0.442215 1.389796 -0.683262 -0.014343 0.025037 -0.008323 0.030031 0.001272 -0.000581 -0.008191 -0.005555 -0.024310 -0.011721 0.001066 0.010655 1.827794 1.698717 -0.440245 0.071762 2.193538 0.015216 1.591126 -0.000507 132 H 20.383915 27.058020 15.135600 0.132932 0.910468 0.65974510E+01 0.61795331E+02 1.563687 1.506976 -0.646677 2.569193 0.999665 3.341190 9.172279 0.506593 1.290826 -0.706555 0.014590 0.003991 0.022298 0.026944 0.004613 0.004863 0.000947 0.009984 0.009090 -0.008394 -0.000782 0.009176 1.621887 1.584950 0.066579 0.371738 1.401893 0.275913 1.878818 0.000352 133 H 18.226418 25.280570 14.156424 0.140622 1.107530 0.85427948E+01 0.85468729E+02 1.790082 1.722243 -1.032915 2.386121 0.997763 3.579791 10.200361 0.470196 1.302027 -0.704103 -0.005270 -0.005759 -0.016561 0.018309 0.005732 0.000335 0.002398 -0.002765 0.016875 -0.008815 0.001941 0.006874 1.835351 1.636830 0.173087 0.304649 1.768471 0.511802 2.100753 -0.000085 134 H 17.892086 26.231032 15.399777 0.148724 1.157380 0.87716226E+01 0.86967082E+02 1.751268 1.676122 -0.853419 2.473853 0.999602 3.266023 8.802204 0.514362 1.201054 -0.729798 -0.011505 0.012877 0.005848 0.018231 -0.002415 -0.005055 0.001161 -0.001050 -0.016595 -0.008022 0.001237 0.006785 1.792852 1.930675 -0.367297 -0.333638 1.745303 0.361207 1.702580 0.000200 135 H 19.023944 25.105410 15.531865 0.146004 1.107915 0.85200098E+01 0.83271995E+02 1.651794 1.614215 -0.862826 2.467063 0.999665 3.177044 8.308156 0.546429 1.146869 -0.743483 0.011498 -0.009317 0.008896 0.017267 -0.000501 0.002209 -0.004786 0.001623 -0.008329 -0.006444 0.001397 0.005047 1.633186 1.542267 -0.209727 0.249359 1.679500 -0.251550 1.677792 0.000036 136 H 17.171170 2.567125 21.478712 0.093294 1.199475 0.84272371E+01 0.84318573E+02 1.908394 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20.068728 2.228292 24.057306 0.088136 1.139699 0.79772909E+01 0.79189739E+02 1.877327 1.701206 -1.211528 2.294352 0.993749 3.873318 11.333090 0.453527 1.360472 -0.689964 0.016846 0.002024 0.042921 0.046153 0.000349 0.005615 0.002331 0.022150 0.029543 -0.016208 0.002151 0.014057 2.018443 1.641983 -0.015886 0.256187 1.413710 -0.099781 2.999635 0.000543 140 H 20.737391 1.722906 18.905861 0.110688 1.252059 0.98726060E+01 0.10259749E+03 1.955640 1.858089 -1.205944 2.296485 0.992992 3.859222 11.274206 0.449437 1.311392 -0.701565 -0.012641 0.004980 -0.024138 0.027699 0.007178 0.002251 0.001064 0.002666 0.003103 -0.007863 0.000199 0.007664 2.033261 2.126844 0.146057 0.402425 1.477752 0.195971 2.495187 0.000022 141 H 21.790890 1.062466 19.905137 0.110534 1.188913 0.94434365E+01 0.94596058E+02 1.725940 1.691675 -0.746858 2.508097 0.999044 3.337533 8.803466 0.538056 1.136411 -0.746026 0.022290 -0.013270 0.007258 0.026938 -0.001270 0.002642 -0.003546 -0.001653 -0.020559 -0.008335 0.001937 0.006397 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2.459045 0.997305 3.480703 9.721168 0.485565 1.268229 -0.712471 -0.012915 -0.028712 0.007789 0.032432 0.003217 -0.000189 -0.002933 -0.001231 -0.021705 -0.007973 0.000679 0.007295 1.809503 1.776419 0.457553 0.189594 2.101523 0.234284 1.550566 0.000156 148 H 12.199696 10.805403 4.028694 0.143093 1.099052 0.81814738E+01 0.78706427E+02 1.612915 1.555939 -0.763958 2.514708 0.999853 3.070868 7.820020 0.573777 1.109646 -0.753931 -0.018368 -0.004770 0.004811 0.019578 0.003214 -0.000408 -0.001345 0.010961 -0.009835 -0.005397 -0.002645 0.008042 1.622853 1.412322 0.173728 -0.244191 1.521466 -0.284758 1.934772 -0.000003 149 H 13.357673 10.630242 2.940401 0.143412 1.060970 0.77397199E+01 0.73505408E+02 1.575951 1.513166 -0.748419 2.520058 0.999910 3.061134 7.771063 0.581343 1.109377 -0.753209 0.005355 -0.009064 -0.015109 0.018415 -0.002845 0.000316 0.004182 0.002412 0.011048 -0.006346 0.000507 0.005839 1.593207 1.670398 -0.370634 -0.218677 1.652914 0.208547 1.456308 0.000043 150 H 13.101700 12.060242 3.612329 0.137774 1.008371 0.73195984E+01 0.70541880E+02 1.682646 1.590924 -1.010119 2.393399 0.997782 3.556193 9.985111 0.490121 1.296709 -0.703963 -0.000579 0.020760 0.000350 0.020771 0.006671 0.005197 0.001068 -0.007583 0.006836 -0.010152 0.001384 0.008768 1.743314 1.568433 0.365224 0.183455 2.026681 0.369978 1.634828 -0.000007 151 H 6.932201 8.786747 2.073213 0.124316 1.277688 0.95643229E+01 0.96219859E+02 1.818570 1.713533 -0.999223 2.403962 0.998061 3.299708 8.754401 0.528851 1.151230 -0.742781 -0.024836 0.010859 0.019347 0.033302 -0.000430 -0.016856 -0.004087 -0.008257 -0.023165 -0.021663 0.007541 0.014122 1.838338 2.016158 -0.251506 -0.438013 1.749248 0.163731 1.749607 0.000248 152 H 7.344893 6.529760 2.078956 0.098608 1.320858 0.94429514E+01 0.94644773E+02 1.850580 1.693641 -0.806849 2.481226 0.999164 3.356442 8.872616 0.536477 1.139112 -0.745152 -0.022487 -0.022182 0.022233 0.038627 -0.001879 -0.017658 -0.004422 -0.006658 -0.021464 -0.022227 0.007398 0.014829 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14.536561 13.722849 24.755076 0.129880 1.123197 0.83275203E+01 0.80800161E+02 1.644639 1.582392 -0.956760 2.426423 0.998747 3.187677 8.263219 0.559842 1.127571 -0.747816 -0.005971 0.031086 -0.017558 0.036198 0.002550 0.009726 -0.002674 -0.030051 -0.008081 -0.019706 0.002909 0.016797 1.636752 1.559160 -0.133636 0.266953 1.734920 -0.224555 1.616175 0.000308 162 H 14.759448 9.823372 24.892908 0.123460 1.190314 0.87892741E+01 0.87423967E+02 1.781688 1.678098 -1.038285 2.383533 0.997558 3.434541 9.354284 0.512526 1.201469 -0.727748 -0.002893 -0.020851 -0.017723 0.027518 0.000847 0.009375 0.004082 -0.014717 0.006479 -0.013998 0.003004 0.010994 1.826463 1.551113 -0.082225 0.114737 2.337326 0.388677 1.590950 0.000348 163 H 16.030612 10.018634 26.788088 0.070640 1.413052 0.10521618E+02 0.11020337E+03 2.046506 1.867994 -1.279148 2.259242 0.993520 3.861123 11.029446 0.470212 1.243654 -0.716691 0.015552 -0.036863 0.019506 0.044511 -0.001524 0.008049 -0.003951 -0.021616 -0.007152 -0.014853 0.001235 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9.519806 17.791724 0.201004 0.141803 1.103885 0.85112056E+01 0.85100812E+02 1.788742 1.721195 -1.038633 2.384934 0.997773 3.574519 10.192777 0.469313 1.305271 -0.703442 -0.004997 0.005458 0.016027 0.017653 -0.005551 -0.000495 0.002430 -0.002974 0.016354 -0.008560 0.001727 0.006833 1.833851 1.635910 -0.172807 -0.304084 1.767274 0.510825 2.098370 -0.000086 173 H 17.892088 16.841285 27.672506 0.149500 1.152510 0.87249735E+01 0.86378681E+02 1.745311 1.670823 -0.846226 2.477434 0.999613 3.259286 8.774118 0.515627 1.199852 -0.730071 -0.011172 -0.013114 -0.005505 0.018086 0.002410 0.005075 0.001168 -0.000956 -0.016725 -0.008059 0.001245 0.006814 1.786548 1.923504 0.364963 0.331626 1.739145 0.359144 1.696994 0.000196 174 H 19.023946 17.966907 27.540417 0.146997 1.102738 0.84689332E+01 0.82641644E+02 1.645869 1.608727 -0.855620 2.470992 0.999679 3.170156 8.281344 0.547733 1.145954 -0.743693 0.011798 0.009113 -0.008662 0.017242 0.000282 -0.002161 -0.004864 0.001758 -0.008029 -0.006512 0.001600 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1.701008 -1.217019 2.292716 0.993654 3.871655 11.331949 0.453082 1.362116 -0.689662 -0.016982 0.001926 0.042992 0.046264 -0.000270 -0.005443 0.002368 0.021788 0.029678 -0.016059 0.002201 0.013858 2.018427 1.641802 0.015836 -0.256411 1.413433 -0.099713 3.000048 0.000542 335 H 22.795632 16.080322 4.548433 0.109911 1.252935 0.98795896E+01 0.10266834E+03 1.954888 1.857436 -1.194891 2.300476 0.993115 3.859927 11.269043 0.450079 1.309544 -0.701949 0.012643 0.005261 -0.024208 0.027812 -0.007077 -0.002451 0.001331 0.003167 0.003557 -0.007874 0.000073 0.007801 2.032459 2.125788 -0.146084 -0.402010 1.477417 0.196020 2.494172 0.000021 336 H 21.742133 15.419882 5.547710 0.109917 1.186118 0.94114010E+01 0.94163399E+02 1.720325 1.686390 -0.760208 2.503279 0.999009 3.335525 8.783291 0.540238 1.133164 -0.746811 -0.022366 -0.013628 0.007479 0.027238 0.001189 -0.002561 -0.003566 -0.001430 -0.020011 -0.008170 0.001962 0.006208 1.715196 1.764506 0.299339 0.109775 1.783002 -0.072587 1.598081 0.000105 337 C 12.048209 26.168423 2.225401 0.315955 30.338870 0.34570356E+03 0.77259928E+04 8.732784 6.454952 -0.055345 2.002898 0.999480 25.252372 72.332181 0.606376 0.451974 -1.035727 0.065414 -0.044557 0.001706 0.079166 -0.017016 0.006388 -0.001454 0.028579 -0.085343 -0.029163 -0.007908 0.037071 10.498114 12.625178 -2.652041 -2.595333 8.431846 -2.750728 10.437317 0.001732 338 C 11.273322 26.133392 3.385481 -0.238585 35.444105 0.46516094E+03 0.11132723E+05 9.295197 7.166298 0.222199 2.032323 0.999666 30.612869 89.066768 0.618145 0.414017 -1.064747 -0.024466 0.006077 0.004175 0.025553 -0.022450 0.016545 -0.025574 -0.006045 -0.014065 -0.025936 -0.017902 0.043837 10.760828 14.086579 -2.615486 -2.933138 7.566955 -1.683990 10.628949 0.006765 339 C 10.148430 26.857007 3.511827 -0.058144 29.093449 0.38313712E+03 0.87615154E+04 8.232693 6.559778 0.091084 2.005722 0.999817 28.576810 82.063433 0.635954 0.421168 -1.057056 0.021017 -0.004809 -0.027903 0.035262 0.002591 -0.022892 0.001064 0.001818 0.043466 -0.021634 -0.007598 0.029232 9.286542 11.795677 -2.817458 -1.400586 6.887107 -1.817352 9.176842 0.003152 340 C 9.659119 27.629436 2.521164 -0.141774 32.951977 0.44017032E+03 0.10398011E+05 8.937462 7.005590 0.111555 2.001977 0.999615 29.841243 86.469378 0.620121 0.418119 -1.061326 0.022385 -0.012819 -0.008398 0.027128 -0.040103 -0.017339 -0.015907 0.050377 -0.003605 -0.055940 0.006745 0.049196 10.396234 13.714806 -2.426181 -2.461876 7.294617 -2.465934 10.179277 0.010945 341 C 10.418334 27.709836 1.315140 -0.095144 36.146255 0.45709422E+03 0.10897558E+05 9.536978 7.166330 0.004347 1.962643 0.999582 29.876580 86.903877 0.609766 0.421327 -1.059550 0.017560 -0.018402 0.017983 0.031151 -0.007151 0.019798 -0.016991 -0.006949 0.023182 -0.021990 -0.009644 0.031635 11.522538 15.430634 -2.112094 -4.189746 7.449099 -2.730569 11.687882 0.005992 342 C 11.618103 27.035898 1.204014 -0.155105 44.791692 0.49979800E+03 0.12121572E+05 10.903094 7.440670 -0.040934 1.970894 0.999296 29.396412 84.791683 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-0.237447 27.955674 0.43021840E+03 0.10106962E+05 8.024384 6.867671 -0.072999 1.973540 0.998176 29.318027 84.773307 0.634181 0.411113 -1.065611 0.067114 -0.099766 -0.016736 0.121399 -0.006245 -0.003851 0.006746 -0.001112 0.010803 -0.008455 -0.003239 0.011694 8.739881 8.594391 -1.043907 -1.822979 8.530046 -1.022752 9.095206 -0.003699 346 C 25.734997 25.424153 25.596422 -0.414064 25.039021 0.39514620E+03 0.90543826E+04 7.173019 6.357313 0.547005 2.133474 0.999708 30.710457 86.651509 0.696922 0.383549 -1.088257 -0.088883 0.091413 0.027151 0.130360 -0.022752 -0.003096 -0.000871 -0.002916 -0.034228 -0.018287 -0.010272 0.028558 7.467624 6.953313 -1.168078 -0.425046 8.450162 -0.158591 6.999397 0.000438 347 C 21.479211 27.885589 23.716747 0.319809 31.793853 0.34557879E+03 0.77015601E+04 8.963205 6.408863 -0.047153 2.004782 0.999500 25.086954 71.123751 0.616635 0.445704 -1.042178 -0.025790 -0.011042 0.072446 0.077688 -0.011491 -0.016275 -0.012310 -0.007076 0.078509 -0.032237 -0.001063 0.033300 10.951466 8.182276 2.673947 0.144359 7.004153 1.522507 17.667970 0.002410 348 C 20.718253 27.156231 22.813378 -0.239882 38.170362 0.46107903E+03 0.11007141E+05 9.764982 7.116873 0.012193 1.957313 0.999642 30.952954 89.846349 0.622834 0.411940 -1.066435 0.003671 -0.006485 -0.020884 0.022174 0.030344 -0.031310 -0.015322 0.022859 0.027776 -0.037986 -0.016342 0.054328 11.600663 8.507073 2.887519 0.795855 7.543822 2.083579 18.751095 0.007140 349 C 20.960296 27.141298 21.466651 -0.066803 32.540564 0.40752050E+03 0.94393854E+04 8.836590 6.722817 0.067291 1.989545 0.999805 29.013373 83.143666 0.635810 0.415896 -1.063152 0.013912 0.011311 0.027137 0.032525 0.029760 0.014133 0.013909 0.002681 0.002303 -0.030177 -0.009367 0.039545 10.251860 7.901669 2.627968 -0.130890 6.774464 0.999751 16.079447 0.004408 350 C 22.025984 27.869219 20.955240 -0.136491 36.033487 0.45026341E+03 0.10722492E+05 9.606213 7.145680 0.039059 1.983555 0.999317 30.006715 87.984172 0.604819 0.425257 -1.054321 -0.004611 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8.965482 6.149312 -0.015521 2.032586 0.999712 24.108171 69.201630 0.602193 0.468061 -1.021647 0.051687 0.042195 -0.010364 0.067523 -0.035192 0.010612 -0.011635 -0.028174 -0.063002 -0.028571 -0.023178 0.051749 11.418836 10.130418 3.979353 1.318642 8.052297 2.164726 16.073792 0.032917 354 C 14.944024 1.903530 27.196126 0.467527 23.779037 0.27876080E+03 0.59186640E+04 7.583478 5.878740 0.083207 2.080821 0.999770 23.034370 64.848634 0.620506 0.464909 -1.025822 -0.045606 -0.029385 0.032289 0.063135 -0.046419 0.017929 0.001008 -0.016421 -0.121040 -0.050226 -0.018170 0.068397 8.691537 7.273390 3.129865 -0.149562 7.637573 1.310796 11.163648 0.019273 355 C 15.617916 2.940998 28.094614 -0.230182 27.837886 0.45146178E+03 0.10747062E+05 8.056101 7.084557 -0.118609 1.955905 0.997909 29.730845 86.865427 0.617165 0.416904 -1.060659 -0.087075 0.049300 0.064402 0.118997 -0.005464 -0.015026 0.001679 -0.007929 -0.001991 -0.017651 0.002435 0.015216 8.567900 8.161294 1.034699 0.270445 8.714461 1.583641 8.827945 -0.003971 356 C 5.991884 3.661144 0.307249 -0.414743 24.732214 0.40610901E+03 0.93893168E+04 7.134637 6.469037 0.458224 2.102350 0.999407 31.234738 89.140535 0.685562 0.386427 -1.083928 0.080175 -0.059475 -0.081777 0.129045 -0.014523 -0.028216 0.014490 -0.000489 0.039336 -0.027600 -0.014033 0.041634 7.327468 7.079294 -0.025903 -0.154617 7.986632 0.645331 6.916476 0.000906 357 C 11.221083 2.343154 27.307827 0.089508 25.879078 0.32464182E+03 0.71183485E+04 7.659397 6.033105 0.166043 2.064578 0.999752 26.070489 73.164710 0.664389 0.420444 -1.058151 0.004724 -0.011983 -0.055151 0.056635 0.034291 0.006613 -0.012717 0.014352 0.030648 -0.043799 0.013395 0.030404 8.918584 8.916272 -4.744056 0.677068 9.380302 -1.482361 8.459179 0.001987 358 C 10.427041 3.497491 27.290598 -0.215893 32.538063 0.46027471E+03 0.10920971E+05 8.745385 7.083499 0.272826 2.054447 0.999847 29.800131 84.651692 0.631469 0.408799 -1.074561 -0.000601 0.006061 -0.005712 0.008350 -0.012534 -0.013832 0.010793 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5.058122 -0.231262 37.209872 0.45718709E+03 0.10897270E+05 9.611409 7.105162 -0.000887 1.958426 0.999510 30.690444 89.179252 0.620579 0.414081 -1.064453 -0.005726 -0.016274 0.001151 0.017290 0.022388 0.024735 0.014164 0.013505 0.003327 -0.025136 -0.017203 0.042339 11.367437 8.939129 0.866805 3.494670 17.131910 -1.094302 8.031270 0.003937 365 C 18.094071 21.087906 4.908230 -0.072266 32.139197 0.41024582E+03 0.94922646E+04 8.680783 6.694581 0.200746 2.029265 0.999629 28.829843 81.836008 0.646170 0.409670 -1.070102 -0.015572 0.029996 -0.012218 0.035938 -0.010834 0.020138 -0.021108 -0.021585 -0.019524 -0.028762 -0.007896 0.036658 9.978861 8.744571 1.119766 3.231123 13.901488 -0.155050 7.290525 0.006183 366 C 17.047537 20.810233 4.024100 -0.129848 33.641468 0.43850742E+03 0.10359972E+05 9.098629 7.012486 0.140642 2.019812 0.999495 29.541577 85.904873 0.616490 0.420531 -1.058672 0.002054 0.024178 0.006745 0.025185 0.019145 0.014209 -0.000523 -0.031505 -0.045376 -0.029526 -0.003527 0.033054 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11.884255 12.816897 1.358043 4.165216 8.845812 -4.804788 13.990057 0.033267 386 C 23.946651 16.817155 15.913198 0.488651 24.344530 0.27086244E+03 0.56953511E+04 7.648479 5.762376 0.091388 2.084697 0.999600 22.588957 62.765201 0.633649 0.459712 -1.031317 0.026181 0.049284 -0.031827 0.064244 -0.037663 -0.018704 0.045222 -0.016148 0.002810 -0.047486 -0.023034 0.070520 9.008177 9.138180 2.152549 2.586149 7.576497 -2.698579 10.309852 0.015639 387 C 24.785968 16.584853 17.145927 -0.237541 27.972894 0.43057380E+03 0.10118746E+05 8.035993 6.878171 -0.084980 1.969821 0.998225 29.326988 84.850508 0.632554 0.412031 -1.064875 0.065847 0.098810 0.016097 0.119826 0.005200 0.003036 0.006246 0.000606 0.012247 -0.007981 -0.002341 0.010323 8.752408 8.607554 1.049755 1.828473 8.540738 -1.024863 9.108932 -0.003699 388 C 25.734988 17.648164 17.475861 -0.413577 25.020308 0.39473136E+03 0.90421249E+04 7.165964 6.350209 0.552628 2.135312 0.999679 30.698968 86.594120 0.697962 0.383094 -1.088625 -0.091110 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8.810451 6.701922 0.078913 1.993542 0.999800 28.963643 82.914861 0.637806 0.415095 -1.063806 0.014054 -0.012000 -0.027891 0.033457 -0.029540 -0.015250 0.013615 0.002143 0.001450 -0.029828 -0.010078 0.039906 10.221565 7.879548 -2.621723 0.125237 6.756257 1.001575 16.028889 0.004397 392 C 22.025977 15.203098 22.117043 -0.137538 36.140396 0.45195353E+03 0.10773615E+05 9.627769 7.161401 0.035885 1.981723 0.999267 30.061379 88.210083 0.603816 0.425533 -1.054073 -0.004428 -0.009285 -0.034274 0.035784 -0.017536 0.007670 -0.005944 0.010728 0.098058 -0.034682 -0.000814 0.035496 11.742083 8.637858 -3.025746 -0.540940 7.619563 1.821647 18.968829 0.011733 393 C 22.820019 14.506187 21.243250 -0.081418 36.696942 0.42444019E+03 0.10015978E+05 9.814087 7.013167 -0.257239 1.887979 0.999394 30.043969 89.331364 0.597291 0.434553 -1.042713 -0.027249 0.012878 -0.019400 0.035843 0.009821 0.011325 -0.017807 0.010108 -0.080139 -0.037811 0.013405 0.024407 12.444759 8.586074 -3.036700 -1.782379 7.841996 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421 C 16.401514 26.489463 11.810994 0.317287 30.306211 0.34526171E+03 0.77143304E+04 8.730745 6.453626 -0.058048 2.002405 0.999524 25.235415 72.296016 0.605991 0.452367 -1.035411 0.066099 -0.001531 -0.044704 0.079811 -0.005735 -0.018394 0.001451 0.058486 -0.000649 -0.029696 -0.008966 0.038662 10.495622 12.622103 2.594291 -2.651660 10.434364 2.749952 8.430399 0.001722 422 C 15.626626 25.329383 11.775962 -0.235850 35.358152 0.46368977E+03 0.11089253E+05 9.284729 7.158548 0.221418 2.032777 0.999654 30.561325 88.897462 0.617985 0.414432 -1.064430 -0.024170 -0.004489 0.005350 0.025159 -0.016748 -0.022889 0.026647 0.002713 0.015483 -0.026774 -0.018214 0.044988 10.748472 14.068669 2.928830 -2.612355 10.617613 1.682575 7.559134 0.006764 423 C 14.501734 25.203038 12.499576 -0.059704 29.138731 0.38390226E+03 0.87832330E+04 8.241152 6.566663 0.086789 2.004207 0.999836 28.604005 82.156407 0.635583 0.421211 -1.057048 0.020919 0.026122 -0.005128 0.033856 0.023184 0.003256 -0.001335 -0.021333 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37.176196 0.45669309E+03 0.10883063E+05 9.608231 7.103490 -0.001746 1.958580 0.999491 30.671859 89.128923 0.620339 0.414334 -1.064241 -0.006606 -0.000357 -0.016576 0.017847 -0.023920 0.023003 -0.014117 0.007241 -0.019261 -0.024822 -0.017297 0.042118 11.363086 8.936429 -3.492906 0.867263 8.028328 1.093493 17.124500 0.003939 449 C 22.447373 23.806630 6.730475 -0.073377 32.181812 0.41095765E+03 0.95133987E+04 8.690677 6.702581 0.197802 2.028168 0.999629 28.853040 81.937169 0.645430 0.409938 -1.069866 -0.015469 0.012068 0.029618 0.035527 -0.020179 -0.011244 0.021142 -0.000471 0.041983 -0.028739 -0.008171 0.036911 9.990193 8.755208 -3.234502 1.123131 7.298102 0.153508 13.917269 0.006182 450 C 21.400840 24.690760 6.452802 -0.130427 33.657646 0.43883263E+03 0.10369969E+05 9.102827 7.016354 0.137645 2.018994 0.999498 29.552499 85.956848 0.616130 0.420683 -1.058536 0.003716 -0.007769 0.025129 0.026564 -0.013421 0.019147 0.000407 0.005590 0.066660 -0.028337 -0.003796 0.032133 10.734028 9.328383 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0.003087 459 C 20.312511 2.067486 20.858471 0.186336 33.989040 0.36494801E+03 0.81668880E+04 9.291820 6.426152 -0.054286 2.012092 0.999206 24.775503 68.234731 0.645028 0.424329 -1.065135 0.025967 -0.001832 -0.023184 0.034859 0.013798 -0.024974 -0.004895 -0.010032 -0.014320 -0.029771 0.000203 0.029568 12.393094 14.355864 -0.272167 -5.829626 4.472426 0.221118 18.350991 0.001335 460 C 20.671223 2.087588 22.176483 -0.210483 34.467378 0.41693401E+03 0.96870770E+04 9.123504 6.744946 0.273461 2.059813 0.999747 29.370891 83.572375 0.644258 0.409186 -1.070310 -0.007315 -0.001099 0.002834 0.007921 -0.007605 -0.000782 -0.000584 0.031313 -0.067959 -0.022694 -0.006046 0.028740 11.070677 10.916831 -0.336181 -3.062706 4.395910 0.028021 17.899290 0.001425 461 C 19.767479 2.231450 23.157095 0.089866 28.367952 0.33803079E+03 0.74990344E+04 8.239218 6.217902 0.123964 2.053683 0.999719 26.290822 74.599467 0.643716 0.428907 -1.051230 -0.043089 0.002753 -0.028585 0.051782 0.013861 0.028573 0.001488 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-0.094906 36.149610 0.45711897E+03 0.10898466E+05 9.537709 7.166677 0.006396 1.963206 0.999591 29.879682 86.918599 0.609723 0.421345 -1.059522 0.017442 0.018009 0.018287 0.031032 0.020593 0.007065 0.016831 -0.015865 -0.000441 -0.022871 -0.009250 0.032121 11.523712 15.433885 -4.190515 2.113006 11.687900 2.730028 7.449351 0.005988 468 C 7.264797 15.561443 1.678958 -0.157970 44.935923 0.50155710E+03 0.12175686E+05 10.926032 7.453924 -0.040853 1.970155 0.999287 29.455410 85.019203 0.607368 0.415414 -1.068772 -0.027055 0.008499 -0.024188 0.037273 -0.013109 0.002566 -0.010753 0.007500 -0.036542 -0.018572 -0.003390 0.021963 14.422887 16.683340 -5.525419 1.486836 16.569113 5.500835 10.016209 0.006290 469 C 7.997892 14.322109 1.454407 0.464119 30.289168 0.28666001E+03 0.61380554E+04 8.931888 5.968076 -0.040657 2.029066 0.999573 23.580572 66.988189 0.613917 0.465943 -1.023748 -0.003835 -0.053503 -0.037485 0.065441 0.018800 -0.042988 -0.043403 -0.002053 0.026138 -0.049586 -0.023157 0.072743 11.901040 12.834668 -4.171792 1.359915 14.010560 4.812945 8.857893 0.033288 470 C 10.886741 12.801659 2.459714 0.488515 24.346203 0.27089199E+03 0.56959106E+04 7.648474 5.762532 0.088892 2.083645 0.999627 22.586159 62.749268 0.633691 0.459686 -1.031371 0.027952 0.031809 0.049586 0.065207 0.017861 -0.037280 -0.045175 -0.009603 0.022609 -0.047605 -0.022194 0.069798 9.008312 9.137542 -2.587058 2.151576 10.311388 2.699383 7.576006 0.015659 471 C 11.726057 11.568930 2.227411 -0.236310 27.926249 0.42963868E+03 0.10090587E+05 8.022990 6.866925 -0.081023 1.971482 0.998192 29.299527 84.725984 0.633637 0.411578 -1.065241 0.067284 -0.017065 0.098184 0.120243 -0.003604 0.005850 -0.006394 -0.003834 -0.006450 -0.008149 -0.002667 0.010815 8.738209 8.591824 -1.820471 1.045141 9.094267 1.023493 8.528534 -0.003696 472 C 12.675076 11.238997 3.290722 -0.412809 25.019515 0.39473858E+03 0.90426981E+04 7.169386 6.354080 0.544439 2.132990 0.999662 30.693534 86.592208 0.697093 0.383555 -1.088254 -0.088580 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30.395016 0.37131787E+03 0.84309642E+04 8.493985 6.451707 0.153623 2.035442 0.999476 28.805706 82.618118 0.641712 0.420373 -1.056805 0.028186 -0.011249 0.018351 0.035465 0.022325 -0.025419 0.019032 0.039133 0.040490 -0.049412 0.010739 0.038674 10.097584 10.548921 -1.944170 5.568826 9.473283 0.019129 10.270548 0.002149 487 C 15.687573 10.816907 26.403309 0.129002 24.831647 0.29051030E+03 0.62052303E+04 7.495374 5.729189 0.308846 2.131257 0.999837 24.913875 69.363869 0.676790 0.423698 -1.054456 -0.014225 0.046846 -0.011515 0.050294 -0.007070 -0.048980 -0.026621 0.043603 -0.022982 -0.059168 -0.002841 0.062009 8.853463 8.662838 -0.405574 4.639309 9.033786 0.803726 8.863765 0.003026 488 C 13.399477 11.460117 23.554796 -0.220576 29.169296 0.39474766E+03 0.91188190E+04 8.397392 6.592434 -0.167059 1.933754 0.997796 29.641974 86.298910 0.642220 0.412860 -1.059518 -0.031114 0.078624 0.019932 0.086873 0.001000 0.007931 -0.022871 0.020394 -0.004698 -0.029561 0.008661 0.020900 10.730018 13.823294 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-0.045001 0.002434 0.042566 9.662732 11.062073 0.713075 1.311653 4.085911 0.316755 13.840211 0.003120 500 C 27.657405 12.103329 22.469374 -0.213164 36.607685 0.46560491E+03 0.11129933E+05 9.589828 7.207333 0.196888 2.034915 0.999179 30.031111 86.910910 0.612447 0.418372 -1.063499 -0.016314 0.000969 -0.007087 0.017813 0.003321 -0.003000 -0.004864 -0.007948 0.045270 -0.012778 -0.003993 0.016772 11.505171 14.128838 0.617165 2.221752 4.579889 0.795666 15.806787 0.003081 501 C 11.605917 12.289976 22.213812 0.187115 33.936123 0.36437624E+03 0.81504056E+04 9.280231 6.419315 -0.048783 2.014075 0.999224 24.756276 68.152925 0.645682 0.424091 -1.065349 0.026530 0.002460 0.022531 0.034893 -0.012118 0.024882 -0.004609 -0.008556 -0.013782 -0.028968 0.000627 0.028341 12.376062 14.334155 0.271344 5.821576 4.467788 0.220270 18.326244 0.001334 502 C 11.964628 12.269874 20.895800 -0.213637 34.581518 0.41867628E+03 0.97381297E+04 9.145219 6.760926 0.268977 2.057798 0.999752 29.428624 83.794120 0.643197 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0.34570357E+03 0.77259933E+04 8.732784 6.454952 -0.055346 2.002897 0.999480 25.252374 72.332191 0.606376 0.451974 -1.035727 -0.065414 0.044557 -0.001706 0.079166 -0.017016 0.006388 -0.001454 0.028579 -0.085343 -0.029163 -0.007908 0.037071 10.498114 12.625179 -2.652041 -2.595332 8.431846 -2.750729 10.437318 0.001732 506 C 23.553110 2.581486 25.329374 -0.238585 35.444109 0.46516103E+03 0.11132725E+05 9.295197 7.166298 0.222198 2.032323 0.999666 30.612871 89.066769 0.618145 0.414017 -1.064747 0.024466 -0.006077 -0.004175 0.025553 -0.022450 0.016545 -0.025574 -0.006045 -0.014066 -0.025936 -0.017901 0.043837 10.760827 14.086579 -2.615485 -2.933139 7.566954 -1.683990 10.628949 0.006765 507 C 24.678002 1.857871 25.203028 -0.058144 29.093429 0.38313684E+03 0.87615070E+04 8.232688 6.559774 0.091084 2.005723 0.999817 28.576796 82.063364 0.635955 0.421168 -1.057056 -0.021017 0.004809 0.027903 0.035262 0.002590 -0.022892 0.001064 0.001818 0.043466 -0.021634 -0.007598 0.029232 9.286536 11.795669 -2.817455 -1.400585 6.887103 -1.817350 9.176835 0.003152 508 C 25.167313 1.085442 26.193691 -0.141774 32.951947 0.44016991E+03 0.10397998E+05 8.937454 7.005585 0.111556 2.001977 0.999615 29.841225 86.469286 0.620122 0.418119 -1.061327 -0.022385 0.012819 0.008398 0.027128 -0.040103 -0.017340 -0.015907 0.050376 -0.003605 -0.055940 0.006745 0.049196 10.396223 13.714792 -2.426178 -2.461872 7.294611 -2.465932 10.179267 0.010945 509 C 24.408098 1.005042 27.399715 -0.095144 36.146250 0.45709421E+03 0.10897557E+05 9.536976 7.166329 0.004348 1.962644 0.999582 29.876579 86.903857 0.609767 0.421327 -1.059550 -0.017560 0.018402 -0.017983 0.031151 -0.007151 0.019798 -0.016991 -0.006949 0.023182 -0.021990 -0.009644 0.031635 11.522534 15.430629 -2.112094 -4.189743 7.449097 -2.730568 11.687877 0.005991 510 C 23.208329 1.678980 27.510841 -0.155105 44.791698 0.49979812E+03 0.12121576E+05 10.903095 7.440670 -0.040934 1.970893 0.999296 29.396416 84.791693 0.607968 0.415395 -1.068851 0.026267 -0.023731 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18.308256 6.872347 25.385368 -0.076352 37.230739 0.44974081E+03 0.10753981E+05 9.948755 7.247918 -0.281499 1.882859 0.998908 30.087474 89.676785 0.584795 0.438022 -1.041977 -0.028670 -0.020058 -0.017804 0.039259 0.010422 -0.007056 0.014660 0.041693 0.025343 -0.033572 0.012772 0.020800 12.495887 8.525128 0.988869 2.869923 20.747294 -1.903103 8.215239 0.006092 536 C 17.881632 5.545146 25.256151 -0.169965 46.870579 0.51393416E+03 0.12532168E+05 11.173983 7.502881 -0.027858 1.969282 0.999255 29.641858 85.298227 0.611516 0.410752 -1.073523 0.013063 0.040135 0.011251 0.043681 0.000692 0.003430 -0.005570 -0.029949 -0.024900 -0.013678 -0.006534 0.020213 14.918676 10.664520 -0.500860 4.774371 23.656459 -3.552425 10.435050 0.007918 537 C 18.531144 4.508827 26.024273 0.456522 29.648528 0.29382763E+03 0.63388583E+04 8.841003 6.060485 -0.002617 2.039059 0.999697 23.892850 68.424561 0.605668 0.468763 -1.020856 0.048213 0.003427 0.049872 0.069451 -0.003628 -0.036948 0.004328 0.041195 0.023260 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-1.777873 0.561884 14.452637 0.079236 4.143530 0.002508 546 C 9.213338 23.339436 1.877952 -0.226076 29.651892 0.37823873E+03 0.86718421E+04 8.511257 6.468091 -0.223795 1.917131 0.998713 29.650927 86.887539 0.644085 0.414780 -1.054970 -0.026886 -0.021358 0.076551 0.083899 0.006415 0.004108 0.011934 0.022871 -0.050739 -0.023768 0.000836 0.022932 10.978339 13.558411 -5.982689 -1.751341 13.001098 0.647721 6.375509 0.000223 547 C 14.071623 11.811007 16.582829 0.318891 30.261976 0.34465692E+03 0.76974920E+04 8.722687 6.448198 -0.058762 2.002500 0.999537 25.214019 72.220634 0.606210 0.452398 -1.035387 -0.065368 -0.044497 0.001796 0.079096 0.017471 -0.005493 -0.001955 0.028310 -0.085773 -0.029119 -0.008173 0.037292 10.485312 12.608485 2.648457 2.591528 8.421421 -2.747333 10.426030 0.001728 548 C 14.846511 11.775976 17.742909 -0.237549 35.376309 0.46402205E+03 0.11097993E+05 9.280658 7.154916 0.226513 2.033984 0.999653 30.576357 88.913107 0.619011 0.413715 -1.065005 0.025125 0.006688 0.003839 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13.990042 0.033268 554 C 10.879781 11.897723 12.801657 0.488650 24.344526 0.27086242E+03 0.56953502E+04 7.648476 5.762375 0.091389 2.084697 0.999600 22.588954 62.765177 0.633649 0.459712 -1.031318 -0.026181 -0.049284 0.031827 0.064244 -0.037663 -0.018704 0.045222 -0.016148 0.002810 -0.047486 -0.023034 0.070520 9.008173 9.138178 2.152548 2.586147 7.576497 -2.698578 10.309844 0.015639 555 C 10.040464 12.130025 11.568928 -0.237541 27.972878 0.43057349E+03 0.10118736E+05 8.035989 6.878168 -0.084982 1.969820 0.998225 29.326975 84.850435 0.632554 0.412031 -1.064875 -0.065846 -0.098810 -0.016097 0.119826 0.005201 0.003036 0.006246 0.000606 0.012246 -0.007982 -0.002341 0.010323 8.752403 8.607547 1.049751 1.828469 8.540737 -1.024867 9.108925 -0.003698 556 C 9.091444 11.066714 11.238994 -0.413579 25.020346 0.39473230E+03 0.90421501E+04 7.165969 6.350217 0.552630 2.135312 0.999679 30.698983 86.594121 0.697961 0.383094 -1.088625 0.091110 0.091538 0.026835 0.131910 0.023499 0.002550 -0.000643 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0.11067859E+05 9.301321 6.809521 -0.095135 2.053985 0.995395 26.110824 68.422948 0.713902 0.367142 -1.128792 -0.033674 0.020052 0.040979 0.056703 -0.023251 0.018979 0.029227 -0.061458 0.063098 -0.059027 0.009071 0.049956 12.541358 9.066218 0.406650 -1.214153 15.687345 8.553329 12.870512 0.046628 793 O 23.572274 28.013652 17.707877 -0.484722 33.388041 0.49495978E+03 0.11644081E+05 8.195697 6.864799 0.423914 2.211428 0.997810 26.298013 68.171766 0.729212 0.357040 -1.141632 0.011537 -0.034322 -0.041382 0.054987 -0.006124 0.000497 0.055128 -0.095678 0.010432 -0.050664 -0.033399 0.084063 9.612319 7.084914 -0.182325 -2.117910 11.427592 4.616002 10.324452 0.035937 794 O 26.758887 24.976193 15.193030 -0.477334 37.695714 0.49643983E+03 0.11734762E+05 8.978680 6.899267 -0.047816 2.034931 0.998100 27.132549 71.436287 0.720656 0.359559 -1.135049 -0.022667 -0.088025 0.004107 0.090989 0.006032 -0.006079 -0.022573 -0.119607 -0.084670 -0.047609 -0.031483 0.079093 10.923120 6.540336 0.445213 0.275786 20.011134 -0.513912 6.217888 0.058150 795 O 23.476497 23.455165 12.972510 -0.457405 38.581126 0.51957914E+03 0.12419394E+05 9.295719 7.172428 -0.090545 2.061014 0.992788 26.301711 69.580733 0.690153 0.371289 -1.126249 0.043695 0.034778 0.014409 0.057675 0.005860 0.026723 0.022617 0.081146 0.046879 -0.055651 0.000138 0.055512 11.264350 14.709230 0.657509 5.556548 10.093221 0.864970 8.990599 0.045192 796 O 25.142942 27.753492 13.208833 -0.491263 35.144923 0.57101920E+03 0.13937058E+05 8.545418 7.446731 0.041978 2.085642 0.995220 26.893201 71.258274 0.689087 0.364176 -1.134782 -0.036167 -0.027715 -0.025517 0.052223 0.007664 0.059015 0.024640 0.070882 0.065150 -0.057104 -0.029005 0.086109 9.742438 10.097355 1.033792 3.703738 9.217017 2.296778 9.912941 0.031689 797 O 11.959399 4.589510 18.427758 -0.485062 40.696161 0.56317058E+03 0.13716715E+05 9.462280 7.383711 0.007908 2.056515 0.997373 27.329747 72.662181 0.692716 0.363028 -1.134130 0.027750 -0.011241 0.082088 0.087377 -0.003110 0.021169 -0.011466 0.003920 0.249245 -0.045217 -0.042480 0.087698 11.288551 8.180342 -1.357527 2.908250 6.876034 0.200108 18.809276 0.060057 798 O 15.060688 1.805893 19.203634 -0.461035 36.586987 0.51472931E+03 0.12226690E+05 8.810049 7.046175 0.230892 2.170430 0.994200 25.865765 67.346695 0.712881 0.361709 -1.138081 -0.046375 0.038351 -0.024099 0.064824 -0.035001 -0.009893 -0.005525 -0.011620 -0.150354 -0.053060 -0.007523 0.060583 10.430296 10.433508 -4.500188 -1.028956 9.711953 0.980594 11.145428 0.044521 799 O 13.467379 3.408178 15.189871 -0.487880 31.905184 0.51237007E+03 0.12188388E+05 8.005367 7.033304 0.209580 2.135332 0.997209 26.757269 70.314422 0.711176 0.362048 -1.134854 0.027707 -0.028413 0.020873 0.044841 -0.055838 -0.001701 0.003688 0.012851 -0.159875 -0.053503 -0.029451 0.082955 8.920482 10.038458 -3.665484 0.039932 9.009880 1.322135 7.713109 0.031394 800 O 26.083253 12.211300 25.366703 -0.493648 39.364278 0.55652008E+03 0.13515491E+05 9.181162 7.319466 0.111905 2.088005 0.997961 27.374729 72.693086 0.698628 0.361002 -1.135639 0.065910 -0.016737 0.059848 0.090587 -0.032197 0.048251 -0.008134 0.083928 0.001281 -0.054916 -0.026673 0.081589 10.587028 16.074828 -1.866885 3.243438 6.796869 0.548647 8.889389 0.050102 801 O 27.274319 15.255364 28.075375 -0.451409 38.602673 0.47248743E+03 0.11034161E+05 9.286350 6.800211 -0.089409 2.056283 0.995485 26.085782 68.322473 0.714614 0.367017 -1.128952 -0.034618 -0.019047 -0.040776 0.056779 0.022410 -0.019448 0.028593 -0.060091 0.062819 -0.058157 0.009257 0.048900 12.518529 9.049667 -0.405200 1.211351 15.658654 8.536021 12.847267 0.046618 802 O 23.572271 15.058665 25.364406 -0.484219 33.334304 0.49399298E+03 0.11615061E+05 8.185328 6.856855 0.421091 2.210653 0.997712 26.278343 68.090964 0.729869 0.356911 -1.141794 0.012430 0.034284 0.041552 0.055285 0.006389 0.000307 0.054671 -0.095529 0.009037 -0.050189 -0.033462 0.083651 9.599402 7.076069 0.183318 2.115157 11.411679 4.608712 10.310457 0.035916 803 O 26.758890 18.096124 27.879253 -0.477328 37.687334 0.49630742E+03 0.11730872E+05 8.977211 6.898234 -0.051176 2.033777 0.998061 27.130492 71.429001 0.720726 0.359548 -1.135056 -0.022505 0.087758 -0.003741 0.090675 -0.005939 0.006642 -0.022627 -0.119925 -0.084129 -0.048158 -0.031032 0.079190 10.920984 6.539391 -0.444083 -0.275663 20.006023 -0.514995 6.217536 0.058193 804 O 14.769888 19.617129 1.384917 -0.457897 38.603507 0.51992025E+03 0.12429905E+05 9.300387 7.175746 -0.091692 2.060548 0.992842 26.308357 69.610737 0.689837 0.371389 -1.126145 0.042483 -0.034607 -0.013267 0.056378 -0.004948 -0.025999 0.021863 0.079687 0.047054 -0.054613 0.000596 0.054017 11.270504 14.716399 -0.658381 -5.559674 10.099858 0.865605 8.995254 0.045091 805 O 16.436329 15.318802 1.148594 -0.492014 35.181494 0.57178403E+03 0.13960605E+05 8.551378 7.451695 0.040296 2.084926 0.995119 26.911042 71.321483 0.688850 0.364174 -1.134767 -0.035442 0.027653 0.024739 0.051311 -0.007196 -0.059065 0.024310 0.070991 0.063756 -0.057007 -0.028879 0.085885 9.749469 10.104977 -1.033541 -3.707465 9.223165 2.297883 9.920264 0.031682 806 O 20.666005 9.767952 24.644524 -0.486989 40.765234 0.56436694E+03 0.13753271E+05 9.472513 7.391091 0.010465 2.056987 0.997420 27.358318 72.759893 0.692428 0.362983 -1.134155 0.027514 0.010906 -0.079498 0.084829 0.003452 -0.020492 -0.010551 0.003953 0.245245 -0.044874 -0.041195 0.086068 11.301474 8.189416 1.360023 -2.911532 6.883856 0.199942 18.831149 0.060037 807 O 23.767297 12.551569 23.868649 -0.461861 36.585597 0.51473466E+03 0.12226216E+05 8.807106 7.044203 0.239331 2.172832 0.994119 25.872126 67.350226 0.713322 0.361503 -1.138302 -0.045034 -0.037471 0.024125 0.063357 0.033896 0.010238 -0.005549 -0.013519 -0.147844 -0.052403 -0.006847 0.059249 10.426103 10.430730 4.498410 1.027828 9.708472 0.979635 11.139106 0.044574 808 O 22.173991 10.949284 27.882411 -0.487252 31.863990 0.51151275E+03 0.12162568E+05 7.997930 7.026923 0.200362 2.132913 0.997114 26.738748 70.243814 0.711594 0.361997 -1.134925 0.027895 0.028413 -0.021395 0.045202 0.056204 0.001633 0.003751 0.012660 -0.159111 -0.053264 -0.029915 0.083179 8.912085 10.028531 3.661515 -0.040072 9.001878 1.320687 7.705845 0.031368 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 95.830383 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= 1064292 The rms potential error without charges in kcal/mol is= 4.03622 The rms potential error with partial charges in kcal/mol is= 0.65721 The RRMSE value at monopole order= 0.16283 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.64715 The RRMSE value at monopole order with cloud penetration is= 0.16034 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.24308 The RRMSE value at dipole order= 0.06022 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.24055 The RRMSE value at dipole order with cloud penetration= 0.05960 ****************************************************** 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.