652 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 23.080700 0.000000 0.000000 }, { 0.000081 23.080700 0.000000 }, { 11.540426 11.540386 21.126409 }] Ni 16.979458 31.598663 17.945194 0.649847 Ni 17.641814 14.562798 17.945194 0.649667 Ni 14.288202 23.411921 7.381990 0.648259 Ni 20.333035 22.749505 7.381990 0.649960 Ni 17.641749 3.022423 3.181215 0.649820 Ni 16.979393 20.058288 3.181215 0.649643 Ni 20.333005 11.209165 13.744419 0.648288 Ni 14.288172 11.871581 13.744419 0.649982 Ni 17.310592 11.540377 15.844807 0.357659 Ni 17.310615 23.080709 5.281602 0.357656 Ni 5.439023 14.562773 3.181215 0.645419 Ni 6.101418 8.517938 3.181215 0.647059 Ni 25.828560 22.749515 13.744419 0.649672 Ni 8.792698 23.411931 13.744419 0.649852 Ni 29.182184 20.058313 17.945194 0.648284 Ni 28.519789 26.103148 17.945194 0.649986 Ni 8.792647 11.871571 7.381990 0.646803 Ni 25.828509 11.209155 7.381990 0.646974 Ni 5.770224 11.540359 5.281602 0.334294 Ni 28.850983 23.080727 15.844807 0.357660 H 19.230971 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10.270952 7.390455 8.653377 0.111285 H 23.510060 13.460676 6.790028 0.123678 H 22.489898 15.320979 5.923845 0.108252 H 23.567769 16.694278 4.402744 0.103654 H 2.601258 16.211890 3.625292 0.121021 H 26.501317 11.311869 10.677287 0.117701 H 27.689977 11.434200 12.654719 0.119345 H 25.190353 16.008795 12.591340 0.119386 H 25.222674 18.270703 12.401202 0.112264 H 24.317903 17.970647 8.480141 0.122105 H 24.350208 15.690275 8.653377 0.112906 C 19.477708 31.022335 16.271560 0.130288 C 19.769675 29.711583 16.731693 -0.156674 C 20.874315 29.123255 16.214519 -0.094220 C 21.707529 29.776437 15.275239 -0.092011 C 21.432872 31.029257 14.812148 -0.158509 C 20.271604 8.573121 15.326787 0.134056 C 17.239128 33.930740 20.030793 0.134628 C 5.631767 21.656621 0.113660 -0.174535 C 5.703322 22.372125 1.278570 -0.074616 C 19.077725 30.643126 20.198960 0.310104 C 7.752877 19.090049 1.463215 0.244255 C 8.388517 18.983876 0.203236 -0.137815 C 9.797362 18.977413 0.075210 0.109912 C 10.628963 19.246998 1.201670 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11.429387 0.310965 C 20.909366 25.247757 5.708356 0.127112 C 22.220121 25.539728 6.168489 -0.154207 C 22.808370 3.563670 5.651314 -0.092300 C 22.155187 4.396881 4.712034 -0.093417 C 20.902365 4.122220 4.248943 -0.158938 C 20.277798 2.961031 4.763583 0.133148 C 18.000965 23.009166 9.467589 0.133573 C 18.734703 22.942234 10.676865 -0.175059 C 18.019203 23.013786 11.841775 -0.078192 C 21.288587 24.847775 9.635755 0.310652 C 21.301286 25.063353 12.026420 0.244101 C 21.407458 25.698993 10.766441 -0.136804 C 21.413925 27.107839 10.638415 0.109708 C 21.144347 27.939438 11.764875 -0.129409 C 21.137427 29.293813 11.652905 -0.133159 C 21.422393 6.849446 10.425883 0.111989 C 21.668198 6.037004 9.305338 -0.130259 C 21.656734 27.746710 9.412660 -0.131395 C 21.442709 8.270986 10.327011 -0.128615 C 21.737450 8.946095 9.141820 0.235127 C 21.102504 9.084583 11.429387 0.310966 C 15.143499 3.598751 4.854849 0.130293 C 14.851532 4.909503 4.394716 -0.156609 C 13.746892 5.497831 4.911890 -0.094281 C 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6.681648 9.361534 -0.129461 C 13.483780 5.327273 9.473504 -0.133158 C 13.198814 27.771640 10.700526 0.111970 C 12.953009 28.584082 11.821071 -0.130212 C 12.964473 6.874376 11.713749 -0.131385 C 13.178498 26.350100 10.799398 -0.128576 C 12.883757 25.674991 11.984589 0.235097 C 13.518703 25.536503 9.697022 0.310966 C 7.937283 15.139101 4.854849 0.128460 C 8.229258 16.449853 4.394716 -0.156745 C 9.333903 17.038181 4.911890 -0.092627 C 10.167116 16.384999 5.851170 -0.088910 C 9.892452 15.132179 6.314261 -0.159325 C 8.731259 14.507615 5.799622 0.133491 C 5.698670 12.230696 1.095616 0.134126 C 17.172162 24.504815 21.012749 -0.174269 C 17.243708 23.789311 19.847839 -0.075149 C 7.537289 15.518310 0.927449 0.308135 C 19.293285 27.071387 19.663194 0.240704 C 19.928930 27.177560 20.923173 -0.137462 C 21.337776 27.184023 21.051199 0.112473 C 22.169371 26.914438 19.924739 -0.128119 C 23.523747 26.907514 20.036709 -0.135213 C 12.619659 15.652177 0.137322 0.113704 C 11.807221 15.897988 1.257866 -0.131406 C 10.436227 15.886448 1.150544 -0.130386 C 14.041199 15.672488 0.236193 -0.130010 C 14.716313 15.967231 1.421385 0.236333 C 26.395217 26.872663 20.260226 0.310963 C 3.603164 7.941616 4.854849 0.127004 C 3.311188 6.630862 4.394716 -0.153898 C 25.287244 6.042536 4.911890 -0.091921 C 24.454035 6.695721 5.851170 -0.093001 C 24.728700 7.948542 6.314261 -0.158637 C 25.889892 8.573105 5.799622 0.133049 C 5.841765 10.850008 1.095616 0.134249 C 17.449121 21.656657 21.012749 -0.174569 C 17.377571 22.372156 19.847839 -0.077249 C 4.003145 7.562393 0.927449 0.310495 C 15.327993 19.090080 19.663194 0.244035 C 14.692352 18.983911 20.923173 -0.137205 C 13.283506 18.977449 21.051199 0.109714 C 12.451908 19.247030 19.924739 -0.129527 C 11.097533 19.253954 20.036709 -0.133134 C 22.001473 7.428524 0.137322 0.111918 C 22.813914 7.182716 1.257866 -0.130254 C 1.104208 7.194256 1.150544 -0.131594 C 20.579933 7.408213 0.236193 -0.128605 C 19.904823 7.113474 1.421385 0.235084 C 31.306763 19.288806 20.260226 0.310956 C 25.252247 25.247773 15.418053 0.128730 C 23.941494 25.539743 14.957920 -0.156063 C 23.353172 26.644386 15.475095 -0.094175 C 24.006360 27.477601 16.414375 -0.093168 C 25.259180 27.202942 16.877466 -0.157019 C 25.883739 26.041751 16.362826 0.134955 C 28.160632 23.009170 11.658820 0.131996 C 27.426894 22.942234 10.449544 -0.174566 C 5.061694 23.013782 9.284634 -0.077597 C 24.873023 24.847778 11.490654 0.309446 C 24.860325 25.063348 9.099989 0.244020 C 24.754158 25.698992 10.359968 -0.138556 C 24.747701 27.107838 10.487994 0.110134 C 25.017285 27.939434 9.361534 -0.128651 C 25.024133 6.213110 9.473504 -0.133374 C 24.739090 6.849447 10.700526 0.112357 C 24.493361 29.117708 11.821071 -0.128856 C 24.504896 27.746714 11.713749 -0.129081 C 24.718784 8.270987 10.799398 -0.131513 C 24.424048 8.946100 11.984589 0.236406 C 25.058995 9.084580 9.697022 0.309621 C 9.369017 20.913679 15.418053 0.130278 C 10.679768 20.621708 14.957920 -0.156682 C 11.268092 19.517066 15.475095 -0.094233 C 10.614907 18.683855 16.414375 -0.092020 C 9.362088 18.958516 16.877466 -0.158513 C 31.818228 20.119705 16.362826 0.134048 C 6.460620 23.152270 11.658820 0.134621 C 7.194353 23.219202 10.449544 -0.174536 C 6.478849 23.147650 9.284634 -0.074636 C 9.748228 21.313661 11.490654 0.310098 C 9.760917 21.098083 9.099989 0.244208 C 9.867088 20.462443 10.359968 -0.137791 C 9.873546 19.053597 10.487994 0.109856 C 9.603959 18.221998 9.361534 -0.128360 C 9.597030 16.867623 9.473504 -0.133267 C 9.882077 16.231290 10.700526 0.113048 C 10.127891 17.043732 11.821071 -0.131445 C 10.116355 18.414726 11.713749 -0.128852 C 9.902383 14.809750 10.799398 -0.129485 C 10.197123 14.134641 11.984589 0.236010 C 9.562169 13.996153 9.697022 0.310915 C 26.683924 19.481985 16.271560 0.128553 C 26.391949 18.171233 16.731693 -0.157122 C 25.287304 17.582905 16.214519 -0.092955 C 24.454091 18.236087 15.275239 -0.089249 C 24.728755 19.488907 14.812148 -0.159682 C 25.889948 20.113471 15.326787 0.133580 C 28.922537 22.390390 20.030793 0.133446 C 17.449045 10.116271 0.113660 -0.174770 C 17.377499 10.831775 1.278570 -0.076097 C 27.083918 19.102776 20.198960 0.308286 C 15.327922 7.549699 1.463215 0.240752 C 14.692277 7.443526 0.203236 -0.137095 C 13.283431 7.437063 0.075210 0.112434 C 12.451836 7.706648 1.201670 -0.128037 C 11.097460 7.713572 1.089700 -0.135421 C 22.001548 18.968909 20.989087 0.113774 C 22.813986 18.723098 19.868543 -0.131426 C 24.184980 18.734638 19.975865 -0.130156 C 20.580008 18.948598 20.890216 -0.130300 C 19.904894 18.653855 19.705024 0.236274 C 8.225990 7.748423 0.866183 0.310865 C 31.018043 26.679470 16.271560 0.127100 C 31.310019 27.990224 16.731693 -0.154279 C 9.333963 28.578550 16.214519 -0.092249 C 10.167172 27.925365 15.275239 -0.093342 C 9.892507 26.672544 14.812148 -0.158997 C 8.731315 26.047981 15.326787 0.133134 C 28.779442 23.771078 20.030793 0.133564 C 17.172086 12.964429 0.113660 -0.175068 C 17.243636 12.248930 1.278570 -0.078202 C 30.618062 27.058693 20.198960 0.310645 C 19.293214 15.531006 1.463215 0.244083 C 19.928855 15.637175 0.203236 -0.136839 C 21.337701 15.643637 0.075210 0.109675 C 22.169299 15.374056 1.201670 -0.129445 C 23.523674 15.367132 1.089700 -0.133340 C 12.619734 27.192562 20.989087 0.111990 C 11.807293 27.438370 19.868543 -0.130279 C 33.516999 27.426830 19.975865 -0.131366 C 14.041274 27.212873 20.890216 -0.128900 C 14.716384 27.507612 19.705024 0.235027 C 3.314444 15.332280 0.866183 0.310859 C 9.368960 9.373313 5.708356 0.128619 C 10.679713 9.081343 6.168489 -0.155691 C 11.268035 7.976700 5.651314 -0.093862 C 10.614847 7.143485 4.712034 -0.092846 C 9.362027 7.418144 4.248943 -0.156666 C 8.737468 8.579335 4.763583 0.134847 C 6.460575 11.611916 9.467589 0.132682 C 7.194313 11.678852 10.676865 -0.174064 C 6.478813 11.607304 11.841775 -0.076644 C 9.748184 9.773308 9.635755 0.309293 C 9.760882 9.557738 12.026420 0.243972 C 9.867049 8.922094 10.766441 -0.138919 C 9.873506 7.513248 10.638415 0.110174 C 9.603922 6.681652 11.764875 -0.128731 C 9.597074 28.407976 11.652905 -0.133164 C 9.882117 27.771639 10.425883 0.112284 C 10.127846 5.503378 9.305338 -0.128833 C 10.116311 6.874372 9.412660 -0.129307 C 9.902423 26.350099 10.327011 -0.131215 C 10.197159 25.674986 9.141820 0.236462 C 9.562212 25.536506 11.429387 0.309716 C 25.252190 13.707407 5.708356 0.130171 C 23.941439 13.999378 6.168489 -0.156302 C 23.353115 15.104020 5.651314 -0.093920 C 24.006300 15.937231 4.712034 -0.091695 C 25.259119 15.662570 4.248943 -0.158157 C 2.802979 14.501381 4.763583 0.133936 C 28.160587 11.468816 9.467589 0.135306 C 27.426854 11.401884 10.676865 -0.174033 C 28.142358 11.473436 11.841775 -0.073686 C 24.872979 13.307425 9.635755 0.309943 C 24.860290 13.523003 12.026420 0.244160 C 24.754119 14.158643 10.766441 -0.138154 C 24.747661 15.567489 10.638415 0.109896 C 25.017248 16.399088 11.764875 -0.128440 C 25.024177 17.753463 11.652905 -0.133057 C 24.739130 18.389796 10.425883 0.112975 C 24.493316 17.577354 9.305338 -0.131422 C 24.504852 16.206360 9.412660 -0.129077 C 24.718824 19.811336 10.327011 -0.129188 C 24.424084 20.486445 9.141820 0.236067 C 25.059038 20.624933 11.429387 0.311008 N 18.626648 9.881798 15.838469 0.034022 N 18.458930 31.879553 16.579161 -0.218736 N 19.703822 9.781626 15.073270 -0.220007 N 17.203268 10.442895 18.728139 -0.204402 N 18.362222 30.818999 19.325171 -0.375111 N 7.247411 19.150061 2.484043 -0.358003 N 26.815294 29.947240 18.722646 -0.368845 N 15.537076 19.584439 1.748422 -0.375039 N 15.994536 13.198956 15.838469 0.036887 N 16.162338 14.281904 16.579161 -0.219227 N 14.917359 13.299125 15.073270 -0.222464 N 17.417926 12.637869 18.728139 -0.204934 N 16.259055 15.342467 19.325171 -0.374052 N 4.293028 3.930647 2.484043 -0.357819 N 30.886681 16.214224 18.722646 -0.368366 N 19.084061 3.496267 1.748422 -0.373663 N 15.652031 21.764647 5.275264 0.037403 N 14.569087 21.932445 6.015956 -0.219012 N 15.551856 20.687470 4.510066 -0.221066 N 16.213133 23.188039 8.164935 -0.202880 N 13.508533 22.029158 8.761967 -0.372858 N 13.379980 21.603557 13.047248 -0.355515 N 12.636745 13.576082 8.159442 -0.369338 N 13.814328 13.313892 12.311626 -0.375504 N 18.969199 24.396771 5.275264 0.037157 N 20.052146 24.228975 6.015956 -0.219517 N 19.069371 25.473945 4.510066 -0.219919 N 18.408107 22.973389 8.164935 -0.204518 N 21.112708 24.132272 8.761967 -0.375529 N 21.241276 24.557887 13.047248 -0.358335 N 21.984414 9.504646 8.159442 -0.367449 N 20.806844 9.766850 12.311626 -0.375725 N 15.994559 24.739288 5.287940 0.034039 N 16.162277 2.741533 4.547248 -0.218729 N 14.917385 24.839460 6.053139 -0.219999 N 17.417939 24.178191 2.398270 -0.204407 N 16.258985 3.802087 1.801238 -0.375095 N 27.373796 15.471025 18.642366 -0.357898 N 7.805913 4.673846 2.403763 -0.368923 N 19.084131 15.036647 19.377987 -0.375043 N 18.626671 21.422130 5.287940 0.036904 N 18.458869 20.339182 4.547248 -0.219220 N 19.703848 21.321961 6.053139 -0.222457 N 17.203281 21.983217 2.398270 -0.204940 N 18.362152 19.278619 1.801238 -0.374036 N 30.328179 30.690439 18.642366 -0.357715 N 3.734526 18.406862 2.403763 -0.368443 N 15.537146 31.124819 19.377987 -0.373667 N 18.969176 12.856439 15.851145 0.037385 N 20.052120 12.688641 15.110453 -0.219021 N 19.069351 13.933616 16.616343 -0.221072 N 18.408074 11.433047 12.961474 -0.202875 N 21.112674 12.591928 12.364442 -0.372875 N 21.241227 13.017529 8.079161 -0.355615 N 21.984462 21.045004 12.966967 -0.369259 N 20.806879 21.307194 8.814783 -0.375502 N 15.652008 10.224315 15.851145 0.037138 N 14.569061 10.392111 15.110453 -0.219524 N 15.551836 9.147141 16.616343 -0.219926 N 16.213100 11.647697 12.961474 -0.204511 N 13.508499 10.488814 12.364442 -0.375545 N 13.379931 10.063199 8.079161 -0.358434 N 12.636793 25.116440 12.966967 -0.367372 N 13.814363 24.854236 8.814783 -0.375722 N 17.310596 11.540381 17.978574 0.010020 N 17.310618 23.080713 7.415370 0.008703 N 17.310611 23.080705 3.147835 0.010004 N 17.310589 11.540373 13.711039 0.008717 N 7.086292 13.198938 5.287940 0.043388 N 6.918498 14.281883 4.547248 -0.220054 N 8.163470 13.299110 6.053139 -0.222143 N 5.662898 12.637841 2.398270 -0.202907 N 6.821789 15.342437 1.801238 -0.372977 N 18.787816 27.011375 18.642366 -0.355743 N 15.274868 16.214196 2.403763 -0.369276 N 27.077480 26.576997 19.377987 -0.375515 N 4.454157 9.881780 5.287940 0.043150 N 4.621949 8.798832 4.547248 -0.220549 N 3.376982 9.781611 6.053139 -0.220998 N 5.877541 10.442867 2.398270 -0.204534 N 4.718648 7.738269 1.801238 -0.375637 N 15.833459 19.150089 18.642366 -0.358560 N 19.346271 6.866512 2.403763 -0.367387 N 30.624497 19.584469 19.377987 -0.375724 N 27.192408 24.396789 15.851145 0.036886 N 26.109460 24.228991 15.110453 -0.219228 N 27.092243 25.473966 16.616343 -0.222467 N 27.753490 22.973397 12.961474 -0.204940 N 25.048897 24.132278 12.364442 -0.374042 N 24.920332 24.557879 8.079161 -0.357732 N 24.177088 9.504654 12.966967 -0.368484 N 25.354660 9.766844 8.814783 -0.373871 N 30.509557 21.764665 15.851145 0.034020 N 8.511803 21.932461 15.110453 -0.218736 N 30.609725 20.687491 16.616343 -0.220008 N 29.948465 23.188047 12.961474 -0.204406 N 9.572357 22.029164 12.364442 -0.375100 N 9.700908 21.603549 8.079161 -0.357915 N 10.444086 13.576090 12.966967 -0.368962 N 9.266501 13.313886 8.814783 -0.375249 N 27.534915 21.422148 15.838469 0.037383 N 27.702709 20.339203 16.579161 -0.219021 N 26.457737 21.321976 15.073270 -0.221075 N 28.958309 21.983245 18.728139 -0.202881 N 27.799418 19.278649 19.325171 -0.372863 N 15.833391 7.609711 2.484043 -0.355532 N 19.346339 18.406890 18.722646 -0.369375 N 7.543727 8.044089 1.748422 -0.375698 N 30.167050 24.739306 15.838469 0.037136 N 29.999258 25.822254 16.579161 -0.219525 N 31.244225 24.839475 15.073270 -0.219927 N 28.743666 24.178219 18.728139 -0.204519 N 29.902559 26.882817 19.325171 -0.375533 N 18.787748 15.470997 2.484043 -0.358349 N 15.274936 27.754574 18.722646 -0.367485 N 3.996710 15.036617 1.748422 -0.375921 N 7.428799 10.224297 5.275264 0.042777 N 8.511747 10.392095 6.015956 -0.220293 N 7.528964 9.147120 4.510066 -0.223555 N 6.867717 11.647689 8.164935 -0.204967 N 9.572310 10.488808 8.761967 -0.374145 N 9.700875 10.063207 13.047248 -0.357943 N 10.444119 25.116432 8.159442 -0.368383 N 9.266547 24.854242 12.311626 -0.373667 N 4.111650 12.856421 5.275264 0.039920 N 26.109404 12.688625 6.015956 -0.219803 N 4.011482 13.933595 4.510066 -0.221108 N 4.672742 11.433039 8.164935 -0.204433 N 25.048850 12.591922 8.761967 -0.375204 N 24.920299 13.017537 13.047248 -0.358126 N 24.177121 21.044996 8.159442 -0.368861 N 25.354706 21.307200 12.311626 -0.375042 N 5.770221 11.540355 3.147835 0.019390 N 28.850979 23.080723 13.711039 0.010015 N 28.850986 23.080731 17.978574 0.008714 N 5.770228 11.540363 7.415370 0.020693 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Ni 16.979458 31.598663 17.945194 0.649847 145.789723 0.23787699E+04 0.79065125E+05 20.245848 14.401057 1.039525 2.170687 0.993513 48.653839 128.641143 0.563645 0.326940 -1.223030 -0.015459 -0.143545 0.034842 0.148520 0.014989 0.003123 0.047127 -0.149166 -0.142697 -0.061625 -0.052053 0.113678 27.120080 33.716863 -0.648373 -0.859099 17.498231 -5.782261 30.145147 1.705657 2 Ni 17.641814 14.562798 17.945194 0.649667 145.783806 0.23786224E+04 0.79058557E+05 20.244707 14.399743 1.043878 2.171828 0.993425 48.656875 128.645470 0.563725 0.326900 -1.223073 0.015574 0.143486 0.035228 0.148566 0.014815 -0.003366 -0.046633 -0.149721 -0.145308 -0.062020 -0.051961 0.113981 27.118760 33.716611 -0.650560 0.854575 17.499261 5.779131 30.140409 1.707133 3 Ni 14.288202 23.411921 7.381990 0.648259 146.075679 0.23843048E+04 0.79297305E+05 20.271454 14.417816 1.045283 2.171746 0.993620 48.705398 128.828051 0.563302 0.326940 -1.222996 -0.143799 0.015785 0.034712 0.148769 -0.014175 0.047736 -0.001703 0.151112 -0.145159 -0.062971 -0.052020 0.114991 27.155748 17.520426 0.652839 -5.792112 33.759916 0.864262 30.186903 1.706130 4 Ni 20.333035 22.749505 7.381990 0.649960 145.770669 0.23780851E+04 0.79037134E+05 20.244725 14.398902 1.037144 2.170244 0.993502 48.647910 128.623655 0.563689 0.326936 -1.223026 0.143286 -0.015571 0.035446 0.148424 -0.014706 -0.047441 0.001830 0.150832 -0.143798 -0.062473 -0.052153 0.114626 27.119765 17.498573 0.653004 5.782169 33.716993 -0.851473 30.143729 1.705801 5 Ni 17.641749 3.022423 3.181215 0.649820 145.794050 0.23788451E+04 0.79068273E+05 20.246231 14.401279 1.039541 2.170684 0.993513 48.654537 128.643644 0.563641 0.326939 -1.223029 0.015458 0.143534 -0.034852 0.148511 0.014981 0.003120 0.047101 -0.149130 -0.142660 -0.061601 -0.052040 0.113641 27.120797 33.716822 -0.648405 -0.858991 17.499070 -5.783092 30.146500 1.705597 6 Ni 16.979393 20.058288 3.181215 0.649643 145.787597 0.23786878E+04 0.79061296E+05 20.245047 14.399941 1.043895 2.171827 0.993425 48.657469 128.647633 0.563721 0.326900 -1.223073 -0.015573 -0.143479 -0.035236 0.148561 0.014809 -0.003362 -0.046611 -0.149696 -0.145279 -0.062001 -0.051953 0.113953 27.119414 33.716486 -0.650585 0.854474 17.500067 5.779946 30.141688 1.707082 7 Ni 20.333005 11.209165 13.744419 0.648288 146.071974 0.23842426E+04 0.79294650E+05 20.271063 14.417582 1.045301 2.171757 0.993620 48.704968 128.826080 0.563309 0.326938 -1.222999 0.143797 -0.015783 -0.034708 0.148767 -0.014178 0.047750 -0.001705 0.151117 -0.145175 -0.062983 -0.052020 0.115003 27.155028 17.519564 0.652828 -5.791271 33.759982 0.864387 30.185538 1.706195 8 Ni 14.288172 11.871581 13.744419 0.649982 145.766848 0.23780202E+04 0.79034413E+05 20.244382 14.398706 1.037131 2.170247 0.993502 48.647320 128.621503 0.563693 0.326936 -1.223026 -0.143295 0.015572 -0.035437 0.148431 -0.014712 -0.047466 0.001833 0.150863 -0.143833 -0.062494 -0.052164 0.114659 27.119105 17.497760 0.652996 5.781350 33.717121 -0.851580 30.142435 1.705839 9 Ni 17.310592 11.540377 15.844807 0.357659 146.888205 0.25989234E+04 0.88926853E+05 21.856350 16.224951 1.177835 2.143070 0.991392 56.300677 154.478609 0.471262 0.379843 -1.169920 0.000334 -0.000307 -0.000089 0.000462 -0.000722 -0.000225 -0.000118 -0.000621 0.020749 -0.004250 -0.002672 0.006922 28.930433 29.019551 -0.012621 0.001742 29.021689 0.000653 28.750058 -1.829406 10 Ni 17.310615 23.080709 5.281602 0.357656 146.888429 0.25989392E+04 0.88927503E+05 21.856338 16.224985 1.177850 2.143075 0.991392 56.300639 154.478446 0.471262 0.379843 -1.169921 -0.000334 0.000307 0.000089 0.000462 -0.000722 -0.000225 -0.000118 -0.000618 0.020714 -0.004243 -0.002667 0.006910 28.930264 29.018861 -0.012652 0.001745 29.021020 0.000650 28.750910 -1.829458 11 Ni 5.439023 14.562773 3.181215 0.645419 146.505845 0.23921224E+04 0.79627423E+05 20.311880 14.442877 1.044329 2.170678 0.993653 48.774131 129.093121 0.562693 0.327006 -1.222858 -0.015695 0.142801 -0.035005 0.147864 -0.013620 -0.001532 0.046274 -0.146732 -0.140812 -0.061098 -0.050471 0.111569 27.214353 33.842135 0.655904 0.865416 17.547103 -5.803336 30.253820 1.701330 12 Ni 6.101418 8.517938 3.181215 0.647059 146.209466 0.23860742E+04 0.79374209E+05 20.285912 14.424490 1.036653 2.169271 0.993545 48.718473 128.895020 0.563070 0.327000 -1.222888 0.015485 -0.142315 -0.035728 0.147546 -0.014159 0.001662 -0.046002 -0.146515 -0.139491 -0.060625 -0.050626 0.111251 27.179393 33.800466 0.656019 -0.852677 17.525941 5.793646 30.211773 1.700974 13 Ni 25.828560 22.749515 13.744419 0.649672 145.786172 0.23786207E+04 0.79058495E+05 20.244972 14.399744 1.043900 2.171837 0.993425 48.656784 128.645296 0.563725 0.326901 -1.223073 -0.143491 -0.015574 -0.035224 0.148570 0.014813 -0.046634 -0.003366 0.149730 -0.145293 -0.062016 -0.051968 0.113984 27.119855 17.500318 -0.650561 5.779933 33.717884 0.854448 30.141362 1.707138 14 Ni 8.792698 23.411931 13.744419 0.649852 145.793857 0.23788011E+04 0.79066395E+05 20.246203 14.401102 1.039547 2.170693 0.993512 48.654200 128.642150 0.563648 0.326937 -1.223032 0.143525 0.015456 -0.034849 0.148502 0.014978 0.047102 0.003119 0.149108 -0.142637 -0.061596 -0.052032 0.113628 27.121322 17.499344 -0.648390 -5.783094 33.718353 -0.859007 30.146269 1.705693 15 Ni 29.182184 20.058313 17.945194 0.648284 146.075888 0.23842677E+04 0.79295718E+05 20.271464 14.417662 1.045299 2.171756 0.993620 48.705133 128.826835 0.563307 0.326938 -1.222998 0.015783 -0.143794 0.034708 0.148763 -0.014173 -0.001703 0.047742 -0.151103 -0.145143 -0.062970 -0.052018 0.114988 27.156331 33.761526 0.652842 0.864270 17.520738 -5.792139 30.186730 1.706186 16 Ni 28.519789 26.103148 17.945194 0.649986 145.769476 0.23780220E+04 0.79034495E+05 20.244660 14.398709 1.037148 2.170253 0.993502 48.647290 128.621483 0.563693 0.326936 -1.223026 -0.015571 0.143296 0.035436 0.148431 -0.014708 0.001833 -0.047461 -0.150859 -0.143807 -0.062485 -0.052166 0.114651 27.120231 33.718436 0.652977 -0.851519 17.498830 5.782169 30.143426 1.705854 17 Ni 8.792647 11.871571 7.381990 0.646803 146.215934 0.23864671E+04 0.79389651E+05 20.285401 14.424962 1.043032 2.170781 0.993463 48.725818 128.911624 0.563109 0.326968 -1.222932 0.142510 0.015487 0.035516 0.147684 0.014302 -0.045176 -0.003181 0.145379 -0.140982 -0.060143 -0.050444 0.110587 27.177916 17.526645 -0.653276 5.791064 33.798606 0.856169 30.208496 1.702277 18 Ni 25.828509 11.209155 7.381990 0.646974 146.225283 0.23866788E+04 0.79398922E+05 20.286844 14.426467 1.038661 2.169628 0.993551 48.723375 128.909438 0.563026 0.327007 -1.222888 -0.142553 -0.015371 0.035137 0.147622 0.014469 0.045655 0.002936 0.144778 -0.138338 -0.059737 -0.050511 0.110249 27.179673 17.525853 -0.651109 -5.794353 33.799366 -0.860699 30.213800 1.700822 19 Ni 5.770224 11.540359 5.281602 0.334294 147.865119 0.26242443E+04 0.90074541E+05 21.994187 16.338848 1.045013 2.101637 0.991419 56.756465 156.331920 0.467777 0.381478 -1.167842 -0.000302 0.000335 -0.000089 0.000460 -0.000627 -0.000119 -0.000223 0.000582 0.025610 -0.004964 -0.003577 0.008541 29.093638 29.202432 -0.013653 0.000660 29.199896 0.001786 28.878586 0.097420 20 Ni 28.850983 23.080727 15.844807 0.357660 146.889259 0.25988949E+04 0.88925680E+05 21.856526 16.224894 1.177823 2.143067 0.991392 56.300648 154.478628 0.471261 0.379845 -1.169918 0.000306 -0.000334 0.000089 0.000462 -0.000722 -0.000116 -0.000224 0.000619 0.020742 -0.004248 -0.002671 0.006920 28.931552 29.023051 -0.012617 0.000637 29.020927 0.001746 28.750678 -1.829438 21 H 19.230971 29.280206 17.353232 0.123579 1.221854 0.88956125E+01 0.90662214E+02 1.951561 1.788757 -1.497670 2.171679 0.992506 3.901520 11.532763 0.445551 1.348833 -0.692074 -0.020538 -0.019900 0.021374 0.035703 -0.003727 -0.004627 -0.005845 0.003845 -0.012697 -0.010660 0.004159 0.006500 2.042081 1.941877 0.201453 -0.520465 1.884524 -0.451226 2.299842 0.000478 22 H 21.091271 28.260037 16.487050 0.108098 1.145459 0.80827190E+01 0.79683090E+02 1.822130 1.670403 -0.979073 2.413961 0.997262 3.547493 10.004902 0.479933 1.294543 -0.705748 0.004197 -0.036278 0.011360 0.038246 -0.004472 -0.008314 -0.008530 -0.011071 -0.021170 -0.016744 0.003944 0.012800 1.919540 1.718874 -0.478654 0.007618 2.389298 -0.284698 1.650450 -0.000054 23 H 22.464573 29.337903 14.965948 0.103516 1.079365 0.74375520E+01 0.71824906E+02 1.746744 1.597826 -0.932580 2.429608 0.998155 3.529430 9.856822 0.492721 1.287242 -0.706636 0.032139 -0.014164 -0.014015 0.037814 -0.003177 -0.013660 -0.006519 0.003648 -0.016783 -0.017811 0.003607 0.014204 1.859103 2.099065 -0.611116 -0.277776 1.838822 0.101841 1.639423 -0.000040 24 H 21.982112 8.371394 14.188496 0.120916 1.128953 0.81395051E+01 0.81341104E+02 1.866626 1.721875 -1.463663 2.185996 0.992497 3.897462 11.503371 0.448701 1.365956 -0.688140 0.024324 0.013628 -0.022643 0.035917 -0.007242 -0.009953 -0.001519 0.000016 -0.012475 -0.013552 0.001388 0.012164 1.942333 1.870460 0.170519 -0.522744 1.754081 -0.363239 2.202458 0.000397 25 H 5.541749 20.731085 0.114083 0.117381 0.995212 0.70899144E+01 0.68878511E+02 1.763283 1.643307 -1.331774 2.251150 0.992863 3.852801 11.443788 0.441403 1.428327 -0.676252 -0.003732 -0.037641 0.004043 0.038041 0.003383 -0.001938 -0.004322 -0.030171 0.015608 -0.018154 0.003197 0.014957 1.831575 1.518177 0.082534 0.012491 2.547481 -0.029557 1.429067 0.000226 26 H 5.664084 21.919744 2.091514 0.119020 1.179944 0.85701039E+01 0.84318663E+02 1.756090 1.647542 -0.805539 2.503374 0.999468 3.246458 8.662731 0.524144 1.187731 -0.733209 -0.002030 -0.019572 0.038041 0.042829 0.004748 -0.001525 0.001559 -0.026113 0.046709 -0.021762 0.005943 0.015820 1.783889 1.386337 -0.008353 -0.022089 1.778907 -0.429859 2.186424 -0.000034 27 H 10.238670 19.420104 2.028135 0.119367 1.106055 0.83540251E+01 0.82730837E+02 1.758541 1.686340 -0.939390 2.437725 0.998527 3.439978 9.605754 0.484517 1.276514 -0.710877 -0.012364 0.010131 0.035467 0.038903 0.000716 0.000142 0.007641 0.009463 0.032583 -0.012680 -0.000674 0.013354 1.768241 1.769914 -0.046356 -0.264521 1.405236 0.116635 2.129572 -0.000007 28 H 12.500578 19.452417 1.837998 0.112257 1.100530 0.79502306E+01 0.78147640E+02 1.769631 1.653223 -1.198369 2.304988 0.996182 3.634999 10.276946 0.483343 1.289183 -0.705632 0.015884 0.011436 0.028106 0.034250 0.000598 -0.001348 0.008150 0.007273 0.001634 -0.010254 0.003342 0.006912 1.841671 1.971684 0.170357 0.516317 1.389350 0.207588 2.163980 -0.000076 29 H 23.740946 30.088033 19.043345 0.122133 1.036574 0.76623606E+01 0.74321340E+02 1.690219 1.619542 -0.812170 2.500185 0.999439 3.361010 9.313645 0.491928 1.283670 -0.709291 0.013559 -0.006019 -0.036539 0.039436 -0.000459 -0.000358 0.005749 0.013350 0.039119 -0.014409 0.000151 0.014258 1.710914 1.688105 -0.084733 -0.266656 1.396655 0.181954 2.047983 -0.000010 30 H 21.460573 30.120346 19.216582 0.112971 0.998967 0.72607196E+01 0.70322977E+02 1.711279 1.620964 -1.082329 2.364207 0.996575 3.668614 10.564800 0.466005 1.357057 -0.691156 -0.016782 -0.005096 -0.030124 0.034858 0.001238 -0.001780 0.002704 0.014236 0.013934 -0.010103 0.003532 0.006571 1.761662 1.874207 0.006602 0.462630 1.351809 0.072452 2.058971 -0.000053 31 H 15.390299 16.881254 17.353232 0.124435 1.212359 0.88108173E+01 0.89545458E+02 1.938295 1.777897 -1.421927 2.205855 0.993102 3.882066 11.443333 0.447971 1.345329 -0.692816 0.021024 0.020036 0.020749 0.035692 -0.003799 0.004658 0.005832 0.003573 -0.011082 -0.010494 0.004264 0.006230 2.027455 1.928629 0.198986 0.514257 1.871811 0.445820 2.281927 0.000476 32 H 13.529997 17.901419 16.487050 0.108209 1.145077 0.80765932E+01 0.79578257E+02 1.818663 1.667358 -0.967000 2.418583 0.997499 3.545163 9.983507 0.481592 1.290805 -0.706519 -0.004062 0.036454 0.011449 0.038425 -0.004586 0.008318 0.008596 -0.011032 -0.021279 -0.016836 0.003981 0.012855 1.915802 1.715551 -0.477253 -0.007665 2.384422 0.284018 1.647434 -0.000055 33 H 12.156689 16.823548 14.965948 0.103576 1.076435 0.74130330E+01 0.71517556E+02 1.742586 1.594452 -0.930534 2.430402 0.998154 3.523178 9.829350 0.493664 1.286051 -0.706913 -0.031968 0.014397 -0.013926 0.037725 -0.003142 0.013685 0.006498 0.003735 -0.016679 -0.017786 0.003528 0.014258 1.854346 2.093119 -0.608582 0.276439 1.834307 -0.101253 1.635611 -0.000041 34 H 12.639067 14.709354 14.188496 0.119949 1.128865 0.81362965E+01 0.81261277E+02 1.862666 1.718620 -1.386030 2.220040 0.993231 3.893560 11.470142 0.450490 1.361332 -0.689060 -0.024731 -0.013576 -0.023293 0.036585 -0.007428 0.009825 0.001551 -0.000179 -0.012823 -0.013592 0.001386 0.012206 1.937943 1.866278 0.169873 0.520658 1.750544 0.361917 2.197007 0.000395 35 H 5.998682 2.349615 0.114083 0.118328 0.991856 0.70590809E+01 0.68491173E+02 1.758154 1.638866 -1.324290 2.255028 0.993034 3.841302 11.395203 0.442435 1.426822 -0.676560 0.004066 0.037147 0.004154 0.037599 0.003287 0.001849 0.004276 -0.029975 0.014685 -0.017877 0.002988 0.014889 1.826061 1.514193 0.082131 -0.012446 2.538568 0.029393 1.425423 0.000226 36 H 5.876354 1.160963 2.091514 0.119965 1.175594 0.85334777E+01 0.83880584E+02 1.753065 1.645053 -0.802715 2.505753 0.999503 3.240366 8.646553 0.523969 1.189228 -0.732872 0.002232 0.019473 0.037754 0.042539 0.004664 0.001491 -0.001506 -0.026396 0.046421 -0.021814 0.006101 0.015714 1.780723 1.384542 -0.008349 0.022008 1.775941 0.428286 2.181687 -0.000035 37 H 1.301768 3.660602 2.028135 0.119998 1.104728 0.83428153E+01 0.82608354E+02 1.758752 1.686509 -0.944841 2.435386 0.998427 3.438042 9.605856 0.483837 1.278486 -0.710462 0.011964 -0.010352 0.035121 0.038520 0.000781 -0.000028 -0.007635 0.009420 0.032617 -0.012672 -0.000686 0.013358 1.768484 1.770149 -0.046348 0.264616 1.405388 -0.116618 2.129914 -0.000008 38 H 22.120559 3.628289 1.837998 0.112898 1.097896 0.79288507E+01 0.77904334E+02 1.768849 1.652611 -1.202862 2.303860 0.996151 3.631924 10.274381 0.482606 1.291702 -0.705113 -0.015708 -0.011430 0.027965 0.034051 0.000680 0.001302 -0.008019 0.007188 0.001809 -0.010106 0.003309 0.006798 1.840816 1.970716 0.170184 -0.515756 1.388871 -0.207358 2.162861 -0.000077 39 H 10.880330 16.073432 19.043345 0.122206 1.040045 0.76970102E+01 0.74776253E+02 1.697548 1.625998 -0.826674 2.494731 0.999316 3.367593 9.353428 0.489458 1.288099 -0.708353 -0.013281 0.005762 -0.036485 0.039252 -0.000543 0.000373 -0.005830 0.013479 0.039062 -0.014500 0.000227 0.014273 1.718543 1.695360 -0.085445 0.268956 1.401793 -0.183447 2.058476 -0.000011 40 H 13.160704 16.041119 19.216582 0.111352 1.000830 0.72755594E+01 0.70471985E+02 1.710213 1.620164 -1.071598 2.368014 0.996627 3.669503 10.552732 0.467383 1.352954 -0.691981 0.017593 0.005151 -0.030757 0.035805 0.001156 0.001690 -0.002891 0.014112 0.014087 -0.010119 0.003617 0.006502 1.760446 1.872892 0.006515 -0.461779 1.351223 -0.072276 2.057225 -0.000053 41 H 11.969737 21.160397 6.790028 0.124737 1.211370 0.88036186E+01 0.89473504E+02 1.939142 1.778610 -1.422506 2.206104 0.993077 3.882196 11.451939 0.447241 1.347508 -0.692385 -0.020047 0.020912 0.020837 0.035684 0.003603 -0.005709 0.004565 -0.003686 -0.011404 -0.010302 0.004125 0.006177 2.028398 1.872598 -0.199113 -0.446134 1.929488 0.514641 2.283108 0.000474 42 H 10.949562 19.300091 5.923845 0.107018 1.147045 0.80921830E+01 0.79740974E+02 1.817769 1.666725 -0.962728 2.419850 0.997492 3.546744 9.976536 0.482833 1.287340 -0.707254 -0.037008 -0.004786 0.011278 0.038983 0.004264 -0.008699 0.008460 0.010846 -0.021271 -0.016872 0.004071 0.012801 1.914691 2.382664 0.476645 -0.283727 1.714685 -0.007626 1.646725 -0.000050 43 H 12.027423 17.926787 4.402744 0.101165 1.083101 0.74665536E+01 0.72160751E+02 1.749490 1.599937 -0.931338 2.429416 0.998081 3.534886 9.869436 0.492956 1.285633 -0.706998 -0.014354 -0.033286 -0.014523 0.039050 0.002899 -0.006571 0.013604 -0.003666 -0.016124 -0.017601 0.003386 0.014215 1.862248 1.841867 0.613066 0.102332 2.103169 0.278656 1.641709 -0.000048 44 H 14.141616 18.409172 3.625292 0.121419 1.124388 0.80988267E+01 0.80802664E+02 1.858656 1.715374 -1.387042 2.220471 0.993166 3.886122 11.446377 0.450584 1.362470 -0.688840 0.013486 -0.024336 -0.022755 0.035943 0.007151 -0.001618 0.009934 0.000045 -0.012561 -0.013560 0.001521 0.012040 1.933570 1.746978 -0.169137 -0.360430 1.862172 0.518579 2.191561 0.000395 45 H 14.961009 23.309217 10.677287 0.117607 0.994993 0.70864606E+01 0.68813527E+02 1.760531 1.641011 -1.322965 2.254925 0.993019 3.847511 11.412977 0.442626 1.425033 -0.676870 -0.037505 0.003853 0.004156 0.037931 -0.003491 -0.004266 0.001820 0.030349 0.015428 -0.018220 0.003208 0.015012 1.828581 2.542342 -0.082253 -0.029443 1.516125 -0.012484 1.427277 0.000220 46 H 16.149668 23.186893 12.654719 0.120046 1.178417 0.85591498E+01 0.84214041E+02 1.757773 1.649031 -0.813677 2.501173 0.999410 3.242709 8.662990 0.522509 1.191402 -0.732382 -0.019252 0.002204 0.037710 0.042397 -0.004935 0.001599 0.001415 0.026002 0.046441 -0.021723 0.005985 0.015737 1.785653 1.780763 0.008376 -0.430483 1.387516 0.022109 2.188681 -0.000062 47 H 13.650012 18.612298 12.591340 0.119665 1.102445 0.83198262E+01 0.82312653E+02 1.755399 1.683448 -0.889187 2.461186 0.998983 3.434154 9.586744 0.484660 1.277369 -0.710715 0.010601 0.011808 0.035374 0.038770 -0.000808 0.007389 -0.000072 -0.009647 0.032437 -0.012612 -0.000543 0.013155 1.765059 1.403109 0.046223 0.116270 1.766647 0.263901 2.125420 -0.000016 48 H 13.682317 16.350389 12.401202 0.113279 1.098179 0.79305468E+01 0.77912282E+02 1.767696 1.651629 -1.199315 2.305049 0.996193 3.631544 10.267184 0.483337 1.289891 -0.705477 0.011281 -0.016020 0.027508 0.033772 -0.000765 0.007943 0.001312 -0.007178 0.002648 -0.010036 0.003194 0.006842 1.839545 1.388155 -0.170008 0.207124 1.969292 -0.515144 2.161187 -0.000076 49 H 12.777548 16.650431 8.480141 0.122621 1.037163 0.76692220E+01 0.74422793E+02 1.692739 1.621744 -0.818647 2.497795 0.999417 3.362286 9.326837 0.490803 1.286010 -0.708795 -0.005797 -0.013365 -0.036160 0.038984 0.000635 0.005728 0.000445 -0.013468 0.039431 -0.014512 0.000159 0.014353 1.713538 1.398409 0.084957 0.182468 1.690581 0.267475 2.051624 -0.000006 50 H 12.809869 18.930805 8.653377 0.112858 0.998315 0.72548519E+01 0.70244944E+02 1.709830 1.619784 -1.083177 2.363817 0.996629 3.666766 10.554448 0.466448 1.356178 -0.691337 -0.004638 0.016784 -0.030367 0.035005 -0.001187 0.002957 0.001752 -0.014235 0.013563 -0.010135 0.003595 0.006540 1.760066 1.350960 -0.006550 0.072284 1.872478 -0.461673 2.056760 -0.000055 51 H 22.651498 25.001026 6.790028 0.124034 1.218120 0.88626402E+01 0.90235945E+02 1.947149 1.785129 -1.488168 2.176013 0.992706 3.894472 11.503511 0.446151 1.348365 -0.692183 0.020162 -0.020821 0.020910 0.035739 0.003658 0.005768 -0.004624 -0.003620 -0.011626 -0.010426 0.004194 0.006232 2.037226 1.880284 -0.200702 0.449513 1.937462 -0.518482 2.293933 0.000475 52 H 23.671589 3.780629 5.923845 0.106634 1.149403 0.81133791E+01 0.80023217E+02 1.822335 1.670493 -0.967683 2.417713 0.997433 3.552213 10.005107 0.481474 1.289790 -0.706732 0.036806 0.003614 0.011509 0.038732 0.004702 0.008603 -0.008139 0.011008 -0.021283 -0.016734 0.003854 0.012881 1.919786 2.389844 0.478787 0.284941 1.718928 0.007700 1.650586 -0.000051 53 H 22.593723 5.153928 4.402744 0.103648 1.079478 0.74387934E+01 0.71837502E+02 1.746541 1.597707 -0.932060 2.430193 0.998128 3.529729 9.856628 0.492872 1.286836 -0.706715 0.013998 0.032550 -0.014076 0.038125 0.002896 0.006546 -0.013614 -0.003610 -0.016141 -0.017600 0.003396 0.014204 1.858819 1.838650 0.610899 -0.101706 2.098577 -0.277573 1.639231 -0.000049 54 H 20.479528 4.671540 3.625292 0.121206 1.122752 0.80892460E+01 0.80763239E+02 1.865212 1.720795 -1.390613 2.219610 0.993155 3.892283 11.505718 0.446909 1.372718 -0.686870 -0.013526 0.024510 -0.022922 0.036182 0.007187 0.001366 -0.009909 -0.000000 -0.012450 -0.013414 0.001261 0.012153 1.940772 1.752936 -0.170160 0.362680 1.868925 -0.521824 2.200456 0.000395 55 H 19.660238 22.852219 10.677287 0.118379 0.993334 0.70706721E+01 0.68608593E+02 1.757212 1.638136 -1.313440 2.258928 0.993120 3.840233 11.379874 0.443525 1.423215 -0.677217 0.037114 -0.004060 0.004020 0.037551 -0.003165 0.004389 -0.001900 0.030170 0.014930 -0.017994 0.002982 0.015012 1.824999 2.536567 -0.082018 0.029258 1.513539 0.012441 1.424891 0.000220 56 H 18.471586 22.974550 12.654719 0.120555 1.175588 0.85341138E+01 0.83901249E+02 1.754416 1.646184 -0.808313 2.503719 0.999458 3.239224 8.648574 0.523199 1.190774 -0.732522 0.019358 -0.002273 0.037456 0.042224 -0.004857 -0.001409 -0.001290 0.026238 0.046387 -0.021783 0.006116 0.015667 1.782131 1.777359 0.008348 0.428952 1.385371 -0.022043 2.183665 -0.000060 57 H 20.971242 27.549145 12.591340 0.120807 1.103326 0.83327046E+01 0.82511490E+02 1.760124 1.687782 -0.950833 2.433851 0.998356 3.436161 9.611538 0.482503 1.281970 -0.709736 -0.010065 -0.011476 0.034687 0.037897 -0.000713 -0.007750 -0.000092 -0.009683 0.032341 -0.012822 -0.000509 0.013331 1.769868 1.406365 0.046384 -0.116759 1.771577 -0.264848 2.131662 -0.000016 58 H 20.938936 29.811053 12.401202 0.112761 1.099299 0.79402000E+01 0.78033308E+02 1.769208 1.652895 -1.146974 2.328952 0.996515 3.633389 10.275184 0.483022 1.290299 -0.705399 -0.011365 0.016047 0.028057 0.034262 -0.000555 -0.007936 -0.001340 -0.007060 0.002113 -0.009969 0.003144 0.006825 1.841219 1.389110 -0.170279 -0.207449 1.971211 0.516029 2.163336 -0.000076 59 H 21.843611 6.430297 8.480141 0.122948 1.036953 0.76683759E+01 0.74426570E+02 1.693976 1.622818 -0.823954 2.495858 0.999365 3.362392 9.333632 0.490020 1.287857 -0.708407 0.005748 0.013315 -0.035997 0.038808 0.000580 -0.005684 -0.000468 -0.013304 0.039422 -0.014411 0.000074 0.014337 1.714839 1.399263 0.085103 -0.182731 1.691797 -0.267901 2.053458 -0.000006 60 H 21.811372 27.230625 8.653377 0.113188 0.997889 0.72509335E+01 0.70193415E+02 1.708861 1.618973 -1.081683 2.364524 0.996596 3.665368 10.547387 0.466753 1.355552 -0.691457 0.005024 -0.016551 -0.030329 0.034914 -0.001098 -0.002733 -0.001809 -0.014348 0.013250 -0.010039 0.003454 0.006586 1.759018 1.350354 -0.006510 -0.072206 1.871292 0.461132 2.055408 -0.000056 61 H 15.390236 5.340880 3.773177 0.123587 1.221981 0.88966973E+01 0.90676278E+02 1.951709 1.788874 -1.497862 2.171591 0.992504 3.901737 11.533697 0.445532 1.348845 -0.692070 0.020541 0.019896 -0.021371 0.035701 -0.003727 -0.004626 -0.005836 0.003861 -0.012690 -0.010652 0.004147 0.006505 2.042261 1.942014 0.201498 -0.520539 1.884693 -0.451322 2.300076 0.000477 62 H 13.529936 6.361049 4.639359 0.108069 1.145540 0.80834320E+01 0.79691033E+02 1.822134 1.670415 -0.978932 2.414000 0.997262 3.547542 10.004752 0.479963 1.294447 -0.705769 -0.004180 0.036276 -0.011362 0.038243 -0.004476 -0.008311 -0.008528 -0.011081 -0.021183 -0.016745 0.003940 0.012805 1.919523 1.718824 -0.478595 0.007622 2.389268 -0.284723 1.650478 -0.000050 63 H 12.156634 5.283183 6.160461 0.103478 1.079388 0.74377786E+01 0.71827060E+02 1.746715 1.597811 -0.932259 2.429733 0.998157 3.529410 9.856504 0.492745 1.287179 -0.706650 -0.032134 0.014153 0.014023 0.037809 -0.003183 -0.013660 -0.006520 0.003655 -0.016801 -0.017815 0.003610 0.014205 1.859045 2.098985 -0.611042 -0.277790 1.838730 0.101846 1.639419 -0.000050 64 H 12.639095 26.249692 6.937913 0.120919 1.129055 0.81403644E+01 0.81351995E+02 1.866745 1.721970 -1.463825 2.185918 0.992496 3.897657 11.504182 0.448687 1.365962 -0.688138 -0.024319 -0.013629 0.022643 0.035915 -0.007243 -0.009949 -0.001518 0.000006 -0.012467 -0.013549 0.001389 0.012160 1.942479 1.870604 0.170551 -0.522831 1.754185 -0.363286 2.202649 0.000394 65 H 29.079458 13.890001 21.012326 0.117385 0.995194 0.70897354E+01 0.68876409E+02 1.763269 1.643293 -1.331791 2.251147 0.992863 3.852771 11.443708 0.441402 1.428339 -0.676250 0.003733 0.037643 -0.004043 0.038043 0.003383 -0.001939 -0.004321 -0.030172 0.015603 -0.018154 0.003197 0.014957 1.831568 1.518161 0.082533 0.012490 2.547487 -0.029562 1.429056 0.000221 66 H 28.957123 12.701342 19.034895 0.119003 1.180133 0.85718709E+01 0.84340931E+02 1.756325 1.647749 -0.805623 2.503326 0.999467 3.246730 8.663887 0.524089 1.187785 -0.733196 0.002030 0.019574 -0.038037 0.042826 0.004750 -0.001525 0.001560 -0.026113 0.046702 -0.021761 0.005944 0.015818 1.784127 1.386491 -0.008355 -0.022093 1.779176 -0.429957 2.186715 -0.000056 67 H 24.382537 15.200982 19.098274 0.119393 1.105934 0.83529047E+01 0.82717533E+02 1.758475 1.686277 -0.939310 2.437794 0.998528 3.439769 9.605257 0.484501 1.276590 -0.710861 0.012366 -0.010121 -0.035477 0.038910 0.000717 0.000139 0.007638 0.009460 0.032590 -0.012677 -0.000676 0.013354 1.768172 1.769842 -0.046343 -0.264512 1.405193 0.116607 2.129481 -0.000013 68 H 22.120629 15.168669 19.288411 0.112264 1.100492 0.79498910E+01 0.78143475E+02 1.769593 1.653191 -1.198353 2.305001 0.996182 3.634917 10.276663 0.483346 1.289187 -0.705632 -0.015883 -0.011433 -0.028108 0.034250 0.000599 -0.001350 0.008149 0.007274 0.001630 -0.010254 0.003343 0.006911 1.841629 1.971642 0.170354 0.516300 1.389324 0.207572 2.163921 -0.000074 69 H 10.880261 4.533053 2.083064 0.122097 1.036737 0.76639215E+01 0.74340147E+02 1.690375 1.619689 -0.812209 2.500131 0.999438 3.361345 9.314755 0.491915 1.283641 -0.709296 -0.013556 0.006009 0.036530 0.039425 -0.000456 -0.000354 0.005746 0.013352 0.039119 -0.014409 0.000152 0.014257 1.711070 1.688269 -0.084732 -0.266683 1.396755 0.181957 2.048186 -0.000006 70 H 13.160634 4.500740 1.909827 0.112959 0.999053 0.72615376E+01 0.70333149E+02 1.711396 1.621069 -1.082472 2.364130 0.996572 3.668876 10.565855 0.465982 1.357081 -0.691150 0.016785 0.005092 0.030122 0.034857 0.001238 -0.001778 0.002703 0.014239 0.013936 -0.010104 0.003534 0.006570 1.761787 1.874351 0.006604 0.462681 1.351887 0.072447 2.059125 -0.000055 71 H 19.230908 17.739832 3.773177 0.124442 1.212483 0.88118722E+01 0.89559144E+02 1.938444 1.778015 -1.422102 2.205774 0.993100 3.882284 11.444284 0.447951 1.345346 -0.692812 -0.021028 -0.020031 -0.020745 0.035690 -0.003798 0.004658 0.005823 0.003588 -0.011075 -0.010487 0.004251 0.006236 2.027636 1.928767 0.199031 0.514331 1.871980 0.445914 2.282160 0.000476 72 H 21.091210 16.719667 4.639359 0.108179 1.145163 0.80773493E+01 0.79586732E+02 1.818671 1.667374 -0.966859 2.418621 0.997499 3.545224 9.983400 0.481621 1.290709 -0.706540 0.004045 -0.036451 -0.011451 0.038421 -0.004590 0.008316 0.008594 -0.011042 -0.021293 -0.016837 0.003977 0.012860 1.915791 1.715506 -0.477196 -0.007669 2.384401 0.284045 1.647467 -0.000048 73 H 22.464518 17.797538 6.160461 0.103537 1.076464 0.74133022E+01 0.71520152E+02 1.742555 1.594435 -0.930194 2.430533 0.998156 3.523162 9.829013 0.493692 1.285977 -0.706930 0.031963 -0.014386 0.013935 0.037720 -0.003149 0.013685 0.006499 0.003741 -0.016696 -0.017790 0.003531 0.014259 1.854285 2.093035 -0.608506 0.276452 1.834213 -0.101259 1.635606 -0.000048 74 H 21.982140 19.911732 6.937913 0.119952 1.128970 0.81371925E+01 0.81272663E+02 1.862793 1.718721 -1.386205 2.219956 0.993229 3.893768 11.471019 0.450473 1.361343 -0.689057 0.024726 0.013577 0.023293 0.036582 -0.007429 0.009821 0.001550 -0.000189 -0.012814 -0.013589 0.001386 0.012202 1.938098 1.866430 0.169906 0.520749 1.750655 0.361967 2.197209 0.000396 75 H 28.622525 32.271471 21.012326 0.118332 0.991833 0.70588696E+01 0.68488668E+02 1.758135 1.638847 -1.324298 2.255030 0.993034 3.841260 11.395072 0.442435 1.426833 -0.676558 -0.004066 -0.037149 -0.004154 0.037601 0.003288 0.001849 0.004274 -0.029976 0.014680 -0.017877 0.002988 0.014889 1.826048 1.514172 0.082129 -0.012446 2.538564 0.029398 1.425408 0.000221 76 H 28.744772 10.379423 19.034895 0.119948 1.175784 0.85352447E+01 0.83902827E+02 1.753300 1.645261 -0.802799 2.505705 0.999502 3.240638 8.647709 0.523914 1.189283 -0.732859 -0.002232 -0.019475 -0.037750 0.042536 0.004665 0.001491 -0.001507 -0.026396 0.046415 -0.021814 0.006102 0.015712 1.780962 1.384697 -0.008351 0.022012 1.776210 0.428384 2.181979 -0.000056 77 H 33.319439 30.960484 19.098274 0.120025 1.104604 0.83416657E+01 0.82594683E+02 1.758682 1.686442 -0.944762 2.435454 0.998428 3.437827 9.605334 0.483822 1.278561 -0.710447 -0.011966 0.010342 -0.035131 0.038527 0.000782 -0.000024 -0.007631 0.009417 0.032623 -0.012669 -0.000688 0.013358 1.768411 1.770073 -0.046335 0.264607 1.405343 -0.116590 2.129818 -0.000015 78 H 12.500648 30.992797 19.288411 0.112906 1.097861 0.79285346E+01 0.77900436E+02 1.768811 1.652579 -1.202844 2.303873 0.996152 3.631844 10.274095 0.482610 1.291703 -0.705113 0.015706 0.011428 -0.027967 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24.241692 19.034895 0.120380 1.176059 0.85371730E+01 0.83939130E+02 1.755133 1.646693 -0.813038 2.501802 0.999422 3.238318 8.646653 0.523014 1.191085 -0.732472 -0.002213 0.019265 -0.037773 0.042460 -0.004934 0.001426 0.001578 -0.025863 0.046396 -0.021651 0.005935 0.015716 1.782889 1.385665 0.008352 0.022072 1.777944 -0.429576 2.185057 -0.000057 107 H 21.779074 26.741332 19.098274 0.119658 1.102525 0.83206481E+01 0.82323233E+02 1.755513 1.683553 -0.889226 2.461159 0.998982 3.434392 9.587709 0.484633 1.277403 -0.710707 -0.011807 -0.010583 -0.035374 0.038765 -0.000816 -0.000072 0.007391 0.009671 0.032431 -0.012624 -0.000530 0.013154 1.765184 1.766784 0.046220 0.263921 1.403203 0.116292 2.125565 -0.000009 108 H 24.040983 26.709019 19.288411 0.113279 1.098205 0.79308157E+01 0.77916231E+02 1.767785 1.651703 -1.199348 2.305036 0.996192 3.631692 10.267967 0.483302 1.289964 -0.705461 0.016023 -0.011276 -0.027510 0.033774 -0.000768 0.001312 0.007943 0.007179 0.002645 -0.010037 0.003196 0.006841 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19.420134 19.098274 0.120800 1.103399 0.83334742E+01 0.82521542E+02 1.760242 1.687891 -0.950885 2.433820 0.998355 3.436396 9.612537 0.482471 1.282018 -0.709725 0.011475 0.010047 -0.034689 0.037894 -0.000722 -0.000091 -0.007752 0.009707 0.032337 -0.012834 -0.000496 0.013330 1.769997 1.771719 0.046382 -0.264868 1.406461 -0.116782 2.131813 -0.000011 118 H 10.580294 19.452447 19.288411 0.112761 1.099320 0.79404282E+01 0.78036859E+02 1.769301 1.652973 -1.146998 2.328945 0.996514 3.633537 10.276010 0.482982 1.290384 -0.705381 -0.016050 0.011360 -0.028060 0.034264 -0.000558 -0.001341 -0.007937 0.007061 0.002110 -0.009970 0.003146 0.006824 1.841321 1.971325 -0.170298 0.516050 1.389185 -0.207480 2.163451 -0.000076 119 H 22.420620 7.007304 2.083064 0.122958 1.036919 0.76680521E+01 0.74423120E+02 1.693987 1.622821 -0.823998 2.495851 0.999364 3.362401 9.333834 0.490000 1.287916 -0.708394 -0.013326 -0.005766 0.035998 0.038816 0.000579 -0.000471 -0.005688 0.013313 0.039432 -0.014418 0.000076 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1.638836 -1.324287 2.255037 0.993034 3.841236 11.394994 0.442435 1.426839 -0.676557 -0.037150 -0.004065 -0.004155 0.037602 0.003288 0.004275 0.001849 0.029978 0.014683 -0.017878 0.002988 0.014891 1.826049 2.538566 0.082126 0.029396 1.514173 -0.012446 1.425407 0.000223 126 H 4.609311 22.974543 8.471690 0.119961 1.175662 0.85341213E+01 0.83888999E+02 1.753179 1.645153 -0.802752 2.505739 0.999502 3.240473 8.647117 0.523932 1.189282 -0.732859 -0.019475 -0.002232 -0.037755 0.042541 0.004665 -0.001506 0.001491 0.026399 0.046428 -0.021817 0.006101 0.015716 1.780848 1.776095 -0.008351 0.428336 1.384616 0.022008 2.181833 -0.000038 127 H 25.190387 27.549138 8.535069 0.119990 1.104709 0.83426722E+01 0.82607209E+02 1.758794 1.686544 -0.944722 2.435441 0.998428 3.438080 9.606216 0.483807 1.278561 -0.710447 0.010337 -0.011975 -0.035124 0.038522 0.000779 -0.007634 -0.000029 -0.009427 0.032644 -0.012677 -0.000687 0.013365 1.768537 1.405433 -0.046345 -0.116598 1.770224 0.264660 2.129955 -0.000011 128 H 25.222627 6.730347 8.725207 0.112815 1.098314 0.79327294E+01 0.77952593E+02 1.769333 1.653040 -1.203007 2.303722 0.996148 3.632899 10.278074 0.482528 1.291741 -0.705102 0.011406 0.015701 -0.027951 0.034027 0.000672 -0.008019 0.001310 -0.007225 0.001828 -0.010117 0.003319 0.006799 1.841326 1.389209 0.170241 -0.207422 1.971294 -0.515908 2.163476 -0.000070 129 H 24.317950 29.511005 12.646268 0.122211 1.040000 0.76966143E+01 0.74771586E+02 1.697513 1.625967 -0.826635 2.494754 0.999316 3.367562 9.353348 0.489457 1.288116 -0.708349 -0.005768 0.013282 0.036483 0.039252 -0.000546 -0.005831 0.000372 -0.013498 0.039059 -0.014509 0.000237 0.014272 1.718510 1.401770 -0.085440 -0.183420 1.695339 0.268951 2.058421 -0.000009 130 H 24.350255 27.230631 12.473032 0.111356 1.000812 0.72754348E+01 0.70470930E+02 1.710240 1.620187 -1.071648 2.367998 0.996626 3.669554 10.553112 0.467361 1.353016 -0.691968 -0.005153 -0.017595 0.030759 0.035809 0.001154 -0.002892 0.001688 -0.014115 0.014094 -0.010121 0.003619 0.006502 1.760470 1.351244 0.006511 -0.072264 1.872921 -0.461771 2.057245 -0.000056 131 H 11.111147 21.160410 14.336381 0.123577 1.222042 0.88972876E+01 0.90684264E+02 1.951813 1.788963 -1.497900 2.171566 0.992503 3.901926 11.534574 0.445508 1.348889 -0.692061 0.019896 0.020537 -0.021373 0.035699 -0.003729 -0.005839 -0.004627 -0.003857 -0.012697 -0.010657 0.004150 0.006507 2.042379 1.884802 0.201503 -0.451355 1.942138 -0.520585 2.300197 0.000473 132 H 12.131309 19.300107 15.202564 0.108101 1.145516 0.80832338E+01 0.79689814E+02 1.822224 1.670482 -0.979185 2.413912 0.997260 3.547618 10.005514 0.479909 1.294583 -0.705739 0.036279 -0.004198 -0.011363 0.038247 -0.004474 -0.008529 -0.008312 0.011075 -0.021174 -0.016743 0.003942 0.012801 1.919649 2.389436 -0.478691 -0.284739 1.718972 0.007611 1.650540 -0.000056 133 H 11.053438 17.926808 16.723665 0.103517 1.079362 0.74375301E+01 0.71824759E+02 1.746754 1.597834 -0.932576 2.429612 0.998155 3.529432 9.856885 0.492714 1.287259 -0.706632 0.014163 -0.032140 0.014015 0.037815 -0.003177 -0.006519 -0.013660 -0.003649 -0.016779 -0.017810 0.003606 0.014203 1.859117 1.838822 -0.611114 0.101833 2.099089 -0.277792 1.639438 -0.000041 134 H 32.019949 18.409196 17.501117 0.120914 1.129050 0.81403518E+01 0.81351984E+02 1.866757 1.721981 -1.463801 2.185927 0.992496 3.897681 11.504329 0.448680 1.365982 -0.688134 -0.013626 -0.024321 0.022642 0.035914 -0.007245 -0.001518 -0.009950 -0.000009 -0.012469 -0.013551 0.001388 0.012163 1.942495 1.754215 0.170547 -0.363296 1.870616 -0.522829 2.202653 0.000394 135 H 8.119890 23.309217 10.449122 0.117387 0.995180 0.70896060E+01 0.68874869E+02 1.763258 1.643282 -1.331780 2.251154 0.992863 3.852747 11.443630 0.441402 1.428345 -0.676249 0.037644 0.003732 -0.004044 0.038044 0.003383 -0.004322 -0.001938 0.030174 0.015605 -0.018155 0.003197 0.014958 1.831568 2.547488 0.082530 -0.029559 1.518161 0.012491 1.429055 0.000222 136 H 6.931230 23.186886 8.471690 0.119012 1.180025 0.85708800E+01 0.84328814E+02 1.756229 1.647662 -0.805577 2.503359 0.999468 3.246583 8.663397 0.524099 1.187797 -0.733193 0.019574 0.002029 -0.038042 0.042830 0.004749 0.001559 -0.001525 0.026117 0.046715 -0.021765 0.005944 0.015822 1.784039 1.779086 -0.008356 -0.429920 1.386426 -0.022089 2.186606 -0.000039 137 H 9.430854 18.612291 8.535069 0.119358 1.106037 0.83538799E+01 0.82729635E+02 1.758581 1.686372 -0.939274 2.437779 0.998528 3.440014 9.606094 0.484488 1.276586 -0.710861 -0.010116 0.012375 -0.035470 0.038905 0.000714 0.007640 0.000143 -0.009470 0.032610 -0.012685 -0.000676 0.013361 1.768292 1.405279 -0.046354 0.116615 1.769986 -0.264564 2.129610 -0.000010 138 H 9.398533 16.350383 8.725207 0.112172 1.100954 0.79541531E+01 0.78196358E+02 1.770111 1.653648 -1.198483 2.304861 0.996179 3.635973 10.280591 0.483270 1.289210 -0.705624 -0.011412 -0.015879 -0.028092 0.034228 0.000590 0.008150 -0.001356 -0.007311 0.001653 -0.010265 0.003351 0.006914 1.842177 1.389685 0.170413 0.207651 1.972257 0.516468 2.164590 -0.000069 139 H 10.303304 16.650439 12.646268 0.122138 1.036532 0.76619946E+01 0.74317070E+02 1.690190 1.619517 -0.812136 2.500207 0.999440 3.360983 9.313594 0.491925 1.283691 -0.709287 0.006025 -0.013561 0.036538 0.039436 -0.000462 0.005749 -0.000356 -0.013369 0.039117 -0.014418 0.000161 0.014257 1.710888 1.396636 -0.084728 0.181929 1.688090 -0.266652 2.047938 -0.000010 140 H 10.270999 18.930811 12.473032 0.112976 0.998945 0.72605594E+01 0.70321469E+02 1.711299 1.620981 -1.082369 2.364197 0.996574 3.668655 10.565133 0.465984 1.357116 -0.691144 0.005097 0.016785 0.030127 0.034862 0.001236 0.002705 -0.001779 -0.014239 0.013940 -0.010105 0.003534 0.006571 1.761679 1.351825 0.006597 0.072439 1.874228 0.462619 2.058982 -0.000056 141 H 26.930652 17.739856 17.353232 0.124728 1.211434 0.88042220E+01 0.89481497E+02 1.939235 1.778690 -1.422549 2.206076 0.993076 3.882375 11.452723 0.447222 1.347537 -0.692379 0.020907 -0.020047 0.020839 0.035683 0.003606 0.004566 -0.005712 0.003683 -0.011411 -0.010306 0.004128 0.006178 2.028504 1.929602 -0.199116 0.514683 1.872695 -0.446162 2.283214 0.000474 142 H 25.070343 16.719687 16.487050 0.107054 1.147020 0.80919785E+01 0.79739720E+02 1.817862 1.666794 -0.962993 2.419758 0.997489 3.546817 9.977306 0.482776 1.287480 -0.707224 -0.004805 -0.037011 0.011279 0.038988 0.004262 0.008461 -0.008700 -0.010839 -0.021261 -0.016870 0.004073 0.012797 1.914821 1.714837 0.476743 -0.007614 2.382837 -0.283744 1.646789 -0.000054 143 H 23.697042 17.797553 14.965948 0.101208 1.083067 0.74662500E+01 0.72157875E+02 1.749531 1.599962 -0.931690 2.429284 0.998079 3.534906 9.869850 0.492921 1.285724 -0.706978 -0.033292 -0.014364 -0.014514 0.039056 0.002892 0.013603 -0.006570 0.003659 -0.016101 -0.017595 0.003381 0.014214 1.862323 2.103276 0.613140 0.278660 1.841962 0.102319 1.641731 -0.000040 144 H 24.179435 19.911744 14.188496 0.121415 1.124382 0.80987913E+01 0.80802304E+02 1.858659 1.715378 -1.387015 2.220482 0.993166 3.886133 11.446447 0.450580 1.362482 -0.688838 -0.024338 0.013483 -0.022755 0.035943 0.007153 0.009935 -0.001618 -0.000042 -0.012563 -0.013562 0.001520 0.012043 1.933576 1.862175 -0.169130 0.518572 1.746999 -0.360437 2.191555 0.000394 145 H 17.539056 9.190735 0.114083 0.117607 0.994978 0.70863149E+01 0.68811797E+02 1.760520 1.640999 -1.322955 2.254932 0.993019 3.847485 11.412895 0.442625 1.425041 -0.676868 0.003852 -0.037506 0.004157 0.037932 -0.003491 0.001819 -0.004267 -0.030351 0.015431 -0.018221 0.003208 0.015013 1.828581 1.516125 -0.082249 -0.012484 2.542343 -0.029444 1.427275 0.000223 146 H 17.416736 10.379394 2.091514 0.120061 1.178268 0.85577582E+01 0.84196599E+02 1.757596 1.648874 -0.813629 2.501206 0.999411 3.242504 8.662140 0.522547 1.191368 -0.732390 0.002203 -0.019252 0.037715 0.042402 -0.004935 0.001416 0.001599 -0.026006 0.046455 -0.021726 0.005985 0.015742 1.785481 1.387397 0.008376 0.022104 1.780589 -0.430413 2.188458 -0.000035 147 H 12.842133 7.879754 2.028135 0.119632 1.102546 0.83207805E+01 0.82324460E+02 1.755501 1.683539 -0.889163 2.461166 0.998983 3.434393 9.587551 0.484649 1.277361 -0.710716 0.011816 0.010596 0.035366 0.038764 -0.000805 -0.000076 0.007392 0.009656 0.032455 -0.012619 -0.000542 0.013161 1.765174 1.766786 0.046233 0.263953 1.403192 0.116278 2.125542 -0.000009 148 H 10.580224 7.912067 1.837998 0.113189 1.098628 0.79346999E+01 0.77963838E+02 1.768206 1.652080 -1.199450 2.304909 0.996189 3.632580 10.271059 0.483260 1.289920 -0.705468 -0.016016 0.011259 0.027493 0.033751 -0.000757 0.001318 0.007944 0.007215 0.002670 -0.010048 0.003204 0.006844 1.840084 1.969896 -0.170065 -0.515308 1.388511 0.207201 2.161846 -0.000069 149 H 22.420689 18.547683 19.043345 0.122663 1.036944 0.76671730E+01 0.74398251E+02 1.692543 1.621562 -0.818523 2.497896 0.999418 3.361898 9.325596 0.490812 1.286066 -0.708784 -0.013370 -0.005814 -0.036168 0.038996 0.000640 0.000448 0.005732 0.013484 0.039429 -0.014522 0.000167 0.014354 1.713345 1.690390 0.084951 0.267443 1.398282 0.182439 2.051363 -0.000008 150 H 24.701063 18.579996 19.216582 0.112875 0.998210 0.72538999E+01 0.70233582E+02 1.709736 1.619698 -1.083083 2.363879 0.996630 3.666550 10.553744 0.466450 1.356213 -0.691331 0.016783 -0.004643 -0.030372 0.035010 -0.001185 0.001752 0.002959 0.014236 0.013567 -0.010137 0.003595 0.006542 1.759961 1.872360 -0.006543 -0.461613 1.350901 0.072275 2.056623 -0.000054 151 H 30.771318 28.421604 17.353232 0.124024 1.218177 0.88631933E+01 0.90243332E+02 1.947239 1.785207 -1.488205 2.175989 0.992705 3.894640 11.504264 0.446132 1.348398 -0.692176 -0.020817 0.020162 0.020912 0.035737 0.003661 -0.004624 0.005771 0.003618 -0.011634 -0.010431 0.004197 0.006234 2.037328 1.937573 -0.200705 -0.518524 1.880378 0.449540 2.294035 0.000474 152 H 9.550925 29.441769 16.487050 0.106668 1.149385 0.81132326E+01 0.80022653E+02 1.822433 1.670566 -0.967953 2.417619 0.997431 3.552298 10.005909 0.481418 1.289926 -0.706702 0.003633 0.036809 0.011509 0.038737 0.004699 -0.008139 0.008605 -0.010999 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23.347581 18.723066 1.257866 -0.128835 32.922919 0.43795380E+03 0.10363020E+05 9.068243 7.083296 -0.041765 1.965030 0.999074 29.649235 86.814708 0.602524 0.429609 -1.051063 -0.013853 0.004704 -0.009550 0.017471 0.004009 0.017571 0.000124 -0.022062 0.055134 -0.027487 0.002203 0.025284 10.667425 17.294541 0.066380 -1.730592 5.264708 -1.062780 9.443026 0.001738 303 C 21.976587 18.734606 1.150544 -0.129111 32.938770 0.45228947E+03 0.10800235E+05 9.098840 7.224281 -0.143226 1.931230 0.998552 29.997475 88.542511 0.592769 0.432717 -1.048056 0.017499 0.007755 -0.007660 0.020616 -0.002542 -0.019700 -0.000869 -0.024318 0.031591 -0.027805 0.007086 0.020719 10.479889 16.786081 -0.839814 0.073242 5.179029 -0.655142 9.474555 0.001033 304 C 2.500861 18.948563 0.236193 -0.131227 49.502658 0.47765657E+03 0.11412278E+05 11.263334 7.174423 0.065913 2.008102 0.998549 28.790692 81.445923 0.634395 0.404101 -1.080185 0.008334 0.008780 0.014718 0.019057 0.007684 -0.005382 -0.032788 0.098898 0.187746 -0.088266 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0.33673281E+03 0.74685927E+04 10.178019 6.511393 0.169674 2.085316 0.999548 24.866146 70.720266 0.584870 0.472165 -1.025517 0.000751 -0.027385 -0.027098 0.038533 0.016690 0.018130 -0.112412 -0.042551 -0.109366 -0.122156 0.001903 0.120253 13.324907 7.302586 -4.031783 -3.660744 16.687763 9.982678 15.984370 -0.001610 422 C 9.760917 21.098083 9.099989 0.244208 32.269094 0.36277481E+03 0.81914942E+04 9.047699 6.751841 0.131311 2.058104 0.999619 25.754774 73.730925 0.575627 0.471236 -1.026767 -0.001494 -0.030487 0.062411 0.069475 0.000593 -0.019635 0.077279 -0.065693 -0.228600 -0.112179 0.007576 0.104603 9.949868 5.668922 -0.379400 -0.678126 9.261317 -5.101132 14.919365 -0.000539 423 C 9.867088 20.462443 10.359968 -0.137791 49.530408 0.49548603E+03 0.11939957E+05 11.252278 7.296469 0.069793 2.005540 0.998679 29.048593 82.363905 0.630826 0.402926 -1.081629 -0.017928 0.008183 -0.012037 0.023093 -0.009512 0.002732 0.004856 -0.114539 0.228432 -0.096183 0.019606 0.076577 14.498582 6.611721 -2.667048 -1.448429 22.903421 2.215585 13.980603 0.008628 424 C 9.873546 19.053597 10.487994 0.109856 35.855238 0.41988558E+03 0.97801493E+04 9.593414 6.931664 -0.162019 1.949721 0.999349 27.009821 77.137862 0.612796 0.429117 -1.056873 -0.007584 -0.008993 -0.003068 0.012157 -0.004632 -0.005228 -0.001902 -0.021604 0.030745 -0.017953 0.006499 0.011454 12.082694 5.371966 -0.974902 0.724957 21.226270 0.957431 9.649846 0.000699 425 C 9.603959 18.221998 9.361534 -0.128360 32.778820 0.43271539E+03 0.10202731E+05 8.999883 7.011036 -0.012072 1.973171 0.999274 29.586286 86.322215 0.609816 0.425984 -1.053869 -0.002697 -0.009089 0.014741 0.017526 -0.005321 0.003620 -0.012267 0.030295 0.045538 -0.026851 0.006116 0.020734 10.516851 5.038182 0.458397 0.905698 17.169336 1.840821 9.343036 0.001294 426 C 9.597030 16.867623 9.473504 -0.133267 33.086298 0.43915210E+03 0.10402862E+05 9.084511 7.093090 -0.109358 1.941830 0.998820 29.812829 87.462353 0.601840 0.429623 -1.050612 -0.005166 0.011553 0.013314 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-0.140597 1.932280 0.998539 29.978779 88.461909 0.593389 0.432419 -1.048272 -0.008330 -0.019192 -0.009891 0.023142 -0.002538 0.000409 0.018902 0.024290 0.027354 -0.026856 0.007699 0.019157 10.469758 5.174317 -0.837985 0.654861 16.767751 -0.068474 9.467205 0.001081 430 C 9.902383 14.809750 10.799398 -0.129485 49.373880 0.47615957E+03 0.11367321E+05 11.246500 7.164057 0.068968 2.009648 0.998600 28.737193 81.255541 0.634751 0.404200 -1.080144 -0.008357 -0.008291 0.014929 0.019012 0.005952 0.032607 0.004706 -0.100344 0.189953 -0.089037 0.018077 0.070960 14.695775 7.451383 1.896831 3.548274 22.684761 1.768468 13.951182 0.008654 431 C 10.197123 14.134641 11.984589 0.236010 33.864061 0.36326121E+03 0.81943013E+04 9.266776 6.704812 0.162912 2.062629 0.999804 25.839406 73.615290 0.585097 0.464072 -1.032081 -0.024774 0.029401 -0.051093 0.063943 0.020281 -0.009282 0.087390 -0.063233 -0.221023 -0.117643 0.005670 0.111973 10.585622 6.833063 -1.756838 3.680044 10.096380 -5.798628 14.827421 -0.000783 432 C 9.562169 13.996153 9.697022 0.310915 40.128768 0.33915763E+03 0.75332102E+04 10.451589 6.528002 0.154699 2.080751 0.999500 24.863148 70.680791 0.585245 0.471184 -1.026414 0.007917 0.023622 0.030169 0.039126 -0.036050 -0.015734 -0.106799 -0.043685 -0.114642 -0.122080 0.003179 0.118901 13.955812 8.724134 5.542364 5.466676 16.882943 9.909528 16.260360 -0.003113 433 C 26.683924 19.481985 16.271560 0.128553 34.558060 0.36976454E+03 0.83366437E+04 9.318868 6.472642 -0.000946 2.016329 0.999452 25.809297 72.329240 0.639398 0.424883 -1.060343 0.042494 -0.003041 0.032599 0.053645 0.013890 -0.005730 0.013184 -0.001152 -0.023697 -0.022585 0.003281 0.019304 11.696752 10.710217 5.629057 1.718276 15.752672 -3.112539 8.627368 0.003471 434 C 26.391949 18.171233 16.731693 -0.157122 37.158855 0.45179106E+03 0.10782731E+05 9.787377 7.189876 -0.114104 1.936091 0.998726 30.271726 89.257680 0.598107 0.429078 -1.050528 -0.000015 0.002012 -0.017406 0.017522 -0.013494 -0.011091 -0.000141 -0.001808 -0.003840 -0.017523 -0.000005 0.017528 11.573258 11.245381 4.223877 2.944937 13.414685 -2.403826 10.059708 0.000758 435 C 25.287304 17.582905 16.214519 -0.092955 32.750748 0.41181612E+03 0.95703449E+04 8.930768 6.780070 0.183707 2.037760 0.999754 28.840078 82.964932 0.629630 0.418597 -1.060720 0.007027 0.023595 -0.019989 0.031711 -0.005190 0.000542 -0.013872 -0.030458 -0.022414 -0.014445 -0.011134 0.025579 10.381095 10.991143 3.884358 3.393317 10.849364 -1.184145 9.302778 0.000162 436 C 24.454091 18.236087 15.275239 -0.089249 32.842247 0.41745470E+03 0.97231221E+04 8.935677 6.824246 0.205505 2.044967 0.999794 28.746298 82.474300 0.628606 0.418342 -1.062115 0.024596 0.005898 0.013434 0.028640 0.004045 0.018408 0.004054 0.027949 -0.018082 -0.016724 -0.011245 0.027968 10.410062 9.780517 3.864882 2.323510 12.125740 -2.277100 9.323928 0.000260 437 C 24.728755 19.488907 14.812148 -0.159682 37.274581 0.45559763E+03 0.10880118E+05 9.775593 7.200336 -0.054308 1.956200 0.998680 30.130069 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-0.174770 35.298629 0.49320919E+03 0.12022638E+05 9.454854 7.530526 -0.147240 1.917518 0.998497 30.983514 92.086931 0.582756 0.431172 -1.050086 0.001369 0.010604 -0.002977 0.011099 -0.005937 0.003149 -0.012072 -0.030843 -0.023857 -0.013424 -0.011754 0.025178 10.239640 5.169027 -0.418337 -0.087240 13.302479 -0.853467 12.247413 0.000115 441 C 17.377499 10.831775 1.278570 -0.076097 29.577947 0.39990608E+03 0.92071756E+04 8.270459 6.654304 0.140616 2.025700 0.999730 28.450099 80.930801 0.640707 0.415220 -1.065000 -0.003538 0.025112 -0.013489 0.028724 -0.005209 0.002717 -0.007918 -0.028990 0.072495 -0.027520 0.000447 0.027074 8.778979 4.373239 -0.250661 -0.076506 12.040067 0.324278 9.923630 0.000203 442 C 27.083918 19.102776 20.198960 0.308286 38.459530 0.33730502E+03 0.74842556E+04 10.186681 6.516152 0.173726 2.086051 0.999571 24.887090 70.787562 0.584776 0.472053 -1.025606 -0.029391 -0.001250 0.026681 0.039715 -0.016697 0.113587 0.017862 0.040904 -0.105722 -0.122848 0.002003 0.120844 13.337047 16.702976 4.036273 -9.992891 7.308883 -3.665172 15.999283 -0.001602 443 C 15.327922 7.549699 1.463215 0.240752 32.344295 0.36378694E+03 0.82192113E+04 9.055930 6.757453 0.135834 2.059165 0.999624 25.795036 73.842794 0.575934 0.470707 -1.027163 -0.030615 0.001694 -0.062677 0.069775 -0.001513 -0.077859 -0.019136 0.066549 -0.235106 -0.114116 0.008302 0.105813 9.959333 9.268862 0.379652 5.105534 5.674276 -0.680094 14.934862 -0.000533 444 C 14.692277 7.443526 0.203236 -0.137095 49.476197 0.49481947E+03 0.11919684E+05 11.244126 7.291446 0.073566 2.006833 0.998617 29.028148 82.286934 0.631068 0.402914 -1.081656 0.009431 0.018807 0.013285 0.024883 0.008493 -0.004975 0.002422 0.114330 0.224097 -0.095188 0.020025 0.075162 14.487417 22.884003 2.664268 -2.211481 6.607190 -1.447124 13.971057 0.008631 445 C 13.283431 7.437063 0.075210 0.112434 35.808662 0.41921712E+03 0.97614320E+04 9.589602 6.929180 -0.169440 1.947762 0.999368 26.983795 77.070226 0.612457 0.429493 -1.056561 -0.008524 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9.618590 6.907025 -0.146454 1.956398 0.999407 26.887602 76.661183 0.613926 0.429196 -1.057034 0.008184 0.004520 -0.001764 0.009514 -0.000012 0.005472 0.005812 0.028218 0.019139 -0.018703 0.003788 0.014915 12.173970 21.211018 -0.748477 -1.072620 5.479899 1.414292 9.830992 0.000502 449 C 22.813986 18.723098 19.868543 -0.131426 32.991261 0.43911983E+03 0.10397604E+05 9.081722 7.093977 -0.044628 1.963827 0.999054 29.687094 86.957104 0.601905 0.429762 -1.050962 0.012689 0.005541 0.008815 0.016413 -0.002414 0.017114 -0.000242 -0.023522 0.057939 -0.027813 0.002216 0.025597 10.683916 17.326377 -0.066784 -1.737149 5.272611 1.063250 9.452760 0.001755 450 C 24.184980 18.734638 19.975865 -0.130156 32.945618 0.45246007E+03 0.10805043E+05 9.098173 7.223869 -0.140633 1.931898 0.998467 30.002485 88.552692 0.593020 0.432505 -1.048213 -0.020266 0.006461 0.008071 0.022751 0.003091 -0.019615 0.000819 -0.023921 0.023282 -0.027203 0.008290 0.018913 10.479182 16.785189 0.839404 0.070888 5.178986 0.655003 9.473373 0.001086 451 C 20.580008 18.948598 20.890216 -0.130300 49.400043 0.47650474E+03 0.11377047E+05 11.247580 7.164997 0.074854 2.011133 0.998623 28.749664 81.282686 0.634962 0.404014 -1.080323 -0.009891 0.009743 -0.015204 0.020589 -0.005004 -0.005409 0.032800 0.099445 0.186662 -0.088126 0.017959 0.070167 14.696892 22.686186 -1.897342 -1.768633 7.452017 3.548552 13.952475 0.008663 452 C 19.904894 18.653855 19.705024 0.236274 33.858970 0.36321403E+03 0.81928549E+04 9.264848 6.703822 0.166043 2.063492 0.999807 25.839294 73.609847 0.585221 0.463995 -1.032138 0.029596 0.025655 0.050071 0.063571 -0.021562 -0.087972 -0.009956 0.062675 -0.219045 -0.118021 0.005748 0.112272 10.582811 10.094051 1.755943 5.796889 6.831284 3.678262 14.823099 -0.000780 453 C 8.225990 7.748423 0.866183 0.310865 40.075609 0.33869278E+03 0.75198189E+04 10.439678 6.521642 0.158137 2.082045 0.999477 24.848385 70.609486 0.585822 0.470911 -1.026629 0.023628 -0.007454 -0.029568 0.038576 0.033816 0.107573 -0.015407 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26.047981 15.326787 0.133134 34.799193 0.36533778E+03 0.82165785E+04 9.374837 6.444190 -0.013836 2.013844 0.999465 25.741910 72.180767 0.638905 0.426259 -1.058905 0.014218 -0.039408 -0.033990 0.053948 0.009548 0.012738 -0.004360 -0.011997 -0.021962 -0.020803 0.005498 0.015304 11.950746 13.380133 6.456951 -4.006602 13.646284 0.357266 8.825821 0.003362 460 C 28.779442 23.771078 20.030793 0.133564 31.244179 0.37083338E+03 0.83814280E+04 8.714775 6.509004 -0.083290 1.990671 0.999534 25.950752 73.232905 0.632536 0.428432 -1.056291 -0.005814 0.048728 -0.023640 0.054471 0.001722 0.000836 -0.008688 0.022597 0.048117 -0.021478 0.003407 0.018071 9.975747 4.341786 -0.513463 -0.088166 11.464768 2.343687 14.120685 0.004510 461 C 17.172086 12.964429 0.113660 -0.175068 35.291070 0.49310472E+03 0.12019100E+05 9.453024 7.529834 -0.149923 1.916924 0.998540 30.978264 92.058646 0.582788 0.431184 -1.050109 -0.000444 -0.011665 -0.001662 0.011792 -0.006825 -0.002533 0.011610 -0.030252 -0.019682 -0.013315 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0.10217695E+05 9.004121 7.013926 -0.014413 1.972352 0.999324 29.603242 86.390528 0.609830 0.425842 -1.053936 0.007956 -0.002917 -0.016782 0.018800 0.005109 -0.011698 -0.003676 -0.030927 0.049405 -0.027321 0.005967 0.021354 10.521926 17.176836 -0.458613 1.841271 5.040349 -0.906272 9.348594 0.001298 468 C 23.523674 15.367132 1.089700 -0.133340 33.113396 0.43960531E+03 0.10416585E+05 9.090232 7.097209 -0.108195 1.941860 0.998839 29.828805 87.530071 0.601589 0.429678 -1.050547 -0.012190 -0.004136 -0.014164 0.019139 -0.004754 0.016587 0.000016 -0.036045 0.016551 -0.029213 0.012298 0.016915 10.502812 16.619851 -0.528451 0.196084 5.167526 -1.422775 9.721059 0.000877 469 C 12.619734 27.192562 20.989087 0.111990 35.989448 0.41724428E+03 0.97007892E+04 9.621279 6.908662 -0.140165 1.958166 0.999400 26.901325 76.692420 0.614130 0.428972 -1.057236 -0.010140 -0.005024 -0.001883 0.011472 -0.000225 -0.005158 -0.006317 0.027119 0.019545 -0.018497 0.004183 0.014314 12.177882 21.218166 -0.748174 1.072149 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10.614847 7.143485 4.712034 -0.092846 32.939787 0.41910928E+03 0.97719546E+04 8.957127 6.841419 0.197342 2.042056 0.999769 28.795191 82.675728 0.627272 0.418790 -1.061761 -0.006038 0.025641 0.014606 0.030120 -0.001786 -0.003907 0.017752 -0.030220 -0.013152 -0.016366 -0.011193 0.027559 10.434573 12.157372 -3.869990 2.289804 9.795851 2.325823 9.350497 -0.000515 479 C 9.362027 7.418144 4.248943 -0.156666 37.190462 0.45435309E+03 0.10843248E+05 9.761534 7.190435 -0.052708 1.957086 0.998656 30.092251 88.300372 0.601440 0.426725 -1.053522 0.001233 0.003765 0.012469 0.013084 0.010908 -0.007673 0.004219 -0.019676 -0.005383 -0.018385 0.002763 0.015623 11.624372 13.126206 -4.597570 1.563010 11.601673 3.502732 10.145237 0.000913 480 C 8.737468 8.579335 4.763583 0.134847 34.743589 0.36480072E+03 0.82016815E+04 9.365717 6.440234 -0.011419 2.014753 0.999419 25.721387 72.116535 0.638969 0.426362 -1.058815 -0.041282 -0.012895 -0.035570 0.055997 -0.010097 -0.004235 -0.013381 0.014323 -0.028110 -0.022465 0.005105 0.017360 11.935236 13.628835 -6.440283 0.363426 13.357548 3.999895 8.819323 0.005524 481 C 6.460575 11.611916 9.467589 0.132682 31.254938 0.37115892E+03 0.83900983E+04 8.713956 6.510329 -0.084332 1.990271 0.999520 25.962303 73.256178 0.632735 0.428230 -1.056481 0.049714 0.006574 -0.024252 0.055703 -0.002434 -0.009719 -0.001436 -0.023644 0.045988 -0.022295 0.004392 0.017903 9.972186 11.471828 0.514002 2.339190 4.341793 0.087638 14.102936 0.004053 482 C 7.194313 11.678852 10.676865 -0.174064 35.225389 0.49212468E+03 0.11988217E+05 9.438534 7.519770 -0.142683 1.919585 0.998493 30.938875 91.888967 0.583528 0.430889 -1.050380 -0.011422 0.000512 -0.002768 0.011764 0.005717 0.012219 0.002141 0.029875 -0.020194 -0.012641 -0.011676 0.024316 10.219936 13.278226 0.417653 0.849497 5.161748 -0.087149 12.219833 -0.000142 483 C 6.478813 11.607304 11.841775 -0.076644 29.576941 0.40005471E+03 0.92110006E+04 8.271606 6.657465 0.137742 2.025093 0.999725 28.442048 80.896684 0.640308 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0.49656278E+03 0.11972743E+05 11.265976 7.304369 0.065086 2.003601 0.998636 29.084884 82.498090 0.630470 0.402923 -1.081600 -0.018324 0.008660 0.012005 0.023556 -0.008734 -0.001665 -0.005197 -0.115536 0.228129 -0.096470 0.019947 0.076523 14.517159 6.619196 -2.670321 1.450304 22.935366 -2.217794 13.996915 0.008543 487 C 9.873506 7.513248 10.638415 0.110174 35.839984 0.41965228E+03 0.97734030E+04 9.590588 6.929461 -0.164876 1.949097 0.999361 27.004400 77.118381 0.612928 0.429082 -1.056889 -0.006226 -0.008358 0.002150 0.010641 -0.003731 0.005683 0.001951 -0.021469 0.029515 -0.017568 0.006260 0.011309 12.078989 5.370559 -0.973658 -0.725074 21.218427 -0.956781 9.647983 0.000745 488 C 9.603922 6.681652 11.764875 -0.128731 32.787326 0.43282896E+03 0.10206155E+05 9.001366 7.011713 -0.011416 1.973470 0.999303 29.588740 86.334649 0.609813 0.425955 -1.053879 -0.001990 -0.008182 -0.015693 0.017810 -0.006110 -0.002906 0.011237 0.030163 0.049090 -0.027025 0.006261 0.020764 10.519026 5.038939 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-5.088576 -4.333656 18.211677 9.162530 17.088365 0.031156 646 N 24.920299 13.017537 13.047248 -0.358126 34.847783 0.49694269E+03 0.11793635E+05 8.575650 7.117556 1.103055 2.334715 0.999316 29.458961 78.671335 0.675115 0.382285 -1.113619 -0.008601 -0.002739 -0.034947 0.036094 -0.004450 -0.040213 0.126589 -0.000906 -0.395774 -0.198028 0.062907 0.135121 9.140548 6.748002 -0.534860 -1.033017 8.239732 -3.006082 12.433909 0.003335 647 N 24.177121 21.044996 8.159442 -0.368861 37.000982 0.52516598E+03 0.12631637E+05 8.914874 7.310956 0.981623 2.282154 0.999587 30.049349 80.680844 0.667206 0.381666 -1.114522 0.016962 0.000760 0.031091 0.035425 0.040784 -0.025595 0.127367 -0.006836 -0.338372 -0.187630 0.052706 0.134923 9.712779 7.518889 -1.073964 2.754511 9.304189 -3.812911 12.315260 0.004818 648 N 25.354706 21.307200 12.311626 -0.375042 56.664377 0.61945847E+03 0.15581442E+05 12.117529 8.138863 0.285699 2.089298 0.997850 30.143448 83.705831 0.607245 0.401002 -1.097032 0.022462 0.024993 0.022014 0.040173 -0.025648 -0.015976 -0.100946 -0.013086 -0.100734 -0.116321 0.015224 0.101098 15.973517 10.649650 6.469381 5.696721 19.617248 9.711230 17.653653 0.032307 649 N 5.770221 11.540355 3.147835 0.019390 31.470398 0.39511739E+03 0.88759027E+04 8.187053 6.319821 0.249546 2.122707 0.999607 25.105927 65.742348 0.719292 0.379066 -1.113306 -0.000007 -0.000757 -0.153964 0.153965 -0.002682 -0.000385 0.000192 -0.016036 -0.152107 -0.050705 0.016898 0.033807 9.757087 4.844025 -0.589916 -0.000959 11.148204 -0.000440 13.279033 -0.047055 650 N 28.850979 23.080723 13.711039 0.010015 31.858047 0.40047025E+03 0.90303127E+04 8.264034 6.369722 0.239080 2.116561 0.999586 25.281685 66.420582 0.714943 0.379929 -1.112200 -0.000535 -0.000307 -0.161753 0.161754 0.000637 0.000108 0.000024 0.014491 -0.159870 -0.053290 0.019371 0.033919 9.858837 11.252557 0.595496 0.001323 4.883709 0.000049 13.440245 -0.043669 651 N 28.850986 23.080731 17.978574 0.008714 31.899005 0.40106082E+03 0.90472550E+04 8.272026 6.375137 0.235396 2.115185 0.999604 25.300274 66.489777 0.714495 0.380014 -1.112101 0.000009 0.000756 0.160860 0.160862 -0.002450 -0.000388 0.000193 -0.013528 -0.161451 -0.053819 0.019716 0.034103 9.869081 4.887685 -0.596447 -0.000971 11.263593 -0.000438 13.455966 -0.043666 652 N 5.770228 11.540363 7.415370 0.020693 31.428508 0.39451611E+03 0.88586880E+04 8.178690 6.314155 0.253270 2.124099 0.999589 25.087064 65.671125 0.719788 0.378963 -1.113424 0.000535 0.000306 0.154856 0.154858 0.000869 0.000107 0.000023 0.017002 -0.150530 -0.050177 0.016543 0.033634 9.746373 11.136643 0.588902 0.001298 4.839856 0.000046 13.262620 -0.047062 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 25.143687 The total net atomic charge of the unit cell is -0.000010 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= 811958 The rms potential error without charges in kcal/mol is= 6.15947 The rms potential error with partial charges in kcal/mol is= 0.65301 The RRMSE value at monopole order= 0.10602 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.63821 The RRMSE value at monopole order with cloud penetration is= 0.10361 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.58816 The RRMSE value at dipole order= 0.09549 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.57298 The RRMSE value at dipole order with cloud penetration= 0.09302 ****************************************************** 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.