568 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.810000 0.000000 0.000000 }, { 0.000000 16.435000 0.000000 }, { 0.000000 0.000000 26.422000 }] Zn 10.101958 4.096259 23.116872 0.946563 Zn 14.588678 12.267577 16.894755 0.991571 Zn 8.669888 4.117296 19.942797 0.948446 Zn 13.613042 4.121241 9.905872 0.946567 Zn 9.126322 12.384923 3.683755 0.991576 Zn 15.045112 4.100204 6.731797 0.948449 Zn 5.708042 12.338741 3.305128 0.946557 Zn 1.221323 4.167423 9.527245 0.991585 Zn 7.140112 12.317704 6.479203 0.948440 Zn 2.196958 12.313759 16.516128 0.946552 Zn 6.683677 4.050077 22.738245 0.991582 Zn 0.764888 12.334796 19.690203 0.948436 H 10.037769 0.241594 22.493049 0.126270 H 9.806943 14.564697 23.380828 0.091652 H 11.172927 12.796291 22.699140 0.092733 H 12.801357 13.118417 21.090040 0.116435 H 14.885115 16.061925 17.655180 0.122919 H 15.044796 1.682944 16.666998 0.097886 H 13.759443 3.480933 17.409456 0.104158 H 12.197415 3.201538 19.087253 0.122872 H 0.276675 8.422937 19.565491 0.119430 H 1.120929 6.353771 19.877271 0.098166 H 15.579174 4.557425 20.572169 0.098666 H 13.305696 4.884482 20.926224 0.120792 H 9.312090 7.836208 20.506114 0.123441 H 8.414082 9.939888 20.035803 0.101845 H 9.846468 11.747738 19.531142 0.098718 H 12.108879 11.442047 19.369968 0.114148 H 7.114500 0.290899 23.063764 0.123241 H 6.208587 14.714255 22.485122 0.107942 H 6.015705 12.958997 24.046662 0.100373 H 9.116046 3.194964 0.184954 0.120659 H 11.780031 2.143124 24.810258 0.088324 H 12.880407 2.054375 0.409541 0.112355 H 12.863016 6.069445 0.369908 0.100908 H 11.748411 5.998775 24.823469 0.088503 H 14.747568 2.200646 4.343777 0.087865 H 13.870113 2.156272 2.203595 0.100926 H 13.564980 6.049723 2.319852 0.100755 H 14.519904 6.010280 4.446823 0.088854 H 6.630714 5.055406 0.047560 0.101399 H 5.378562 4.895986 2.000145 0.082885 H 5.237853 6.746567 3.479777 0.109414 H 6.278151 8.730272 3.004181 0.131815 H 12.910446 10.068081 16.252172 0.083026 H 10.115238 12.096160 16.727768 0.155288 H 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11.599258 0.088326 H 10.834593 6.163125 13.620541 0.112357 H 10.851984 2.148054 13.580908 0.100910 H 11.966589 2.218725 11.612469 0.088504 H 8.967432 6.016853 17.554777 0.087866 H 9.844887 6.061228 15.414595 0.100927 H 10.150020 2.167776 15.530852 0.100757 H 9.195096 2.207220 17.657823 0.088856 H 1.274286 3.162094 13.258560 0.101398 H 2.526438 3.321513 15.211145 0.082884 H 2.667147 1.470932 16.690777 0.109413 H 1.626849 15.922228 16.215181 0.131814 H 10.804554 14.584419 3.041172 0.083026 H 13.599762 12.556340 3.516768 0.155288 H 14.198961 13.197305 2.177173 0.124396 H 14.671680 13.741303 3.606603 0.169354 H 12.292275 16.272293 3.181209 0.161162 H 13.661421 15.932089 3.936878 0.160020 H 13.628220 16.006046 2.338347 0.124753 H 5.772231 16.193405 3.928951 0.126269 H 6.003057 1.870303 3.041172 0.091653 H 4.637073 3.638709 3.722860 0.092734 H 3.008643 3.316583 5.331960 0.116435 H 0.924885 0.373074 8.766820 0.122920 H 0.765204 14.752056 9.755002 0.097886 H 2.050557 12.954067 9.012544 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0.100372 H 1.211046 11.412464 13.026046 0.120659 H 3.875031 10.360624 14.822742 0.088325 H 4.975407 10.271875 12.801459 0.112356 H 4.958016 14.286945 12.841092 0.100909 H 3.843411 14.216275 14.809531 0.088503 H 6.842568 10.418146 8.867223 0.087865 H 5.965113 10.373772 11.007405 0.100927 H 5.659980 14.267223 10.891148 0.100756 H 6.614904 14.227779 8.764177 0.088855 H 14.535714 13.272906 13.163440 0.101398 H 13.283562 13.113487 11.210855 0.082884 H 13.142853 14.964067 9.731223 0.109413 H 14.183151 0.512772 10.206819 0.131814 H 5.005446 1.850581 23.380828 0.083026 H 2.210238 3.878660 22.905232 0.155288 H 1.611039 3.237695 24.244827 0.124395 H 1.138320 2.693696 22.815397 0.169354 H 3.517725 0.162707 23.240791 0.161162 H 2.148579 0.502911 22.485122 0.160020 H 2.181780 0.428953 24.083653 0.124752 H 5.112954 6.240369 24.165561 0.294284 H 3.800724 6.071089 24.852533 0.252697 H 4.444191 3.175242 25.462881 0.279188 H 4.858413 3.673222 0.361981 0.299346 H 2.686119 6.412937 23.180021 0.129401 H 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0.165217 H 4.183326 6.728489 13.010193 0.155541 H 10.697046 10.194630 2.256439 0.294284 H 12.009276 10.363911 1.569467 0.252697 H 11.365809 13.259758 0.959119 0.279188 H 10.951587 12.761777 26.060019 0.299346 H 13.123881 10.022063 3.241979 0.129401 H 11.773707 10.503609 3.955373 0.162633 H 12.074097 8.942284 3.780988 0.154278 H 11.071743 7.814842 2.298714 0.166328 H 10.842498 8.399928 0.827009 0.156388 H 12.325476 8.092594 1.342238 0.142092 H 13.395813 12.064933 0.311780 0.157420 H 12.214806 11.461769 1.204843 0.135584 H 12.235359 11.200452 26.049450 0.157524 H 13.038507 14.119308 25.637267 0.156407 H 11.533395 14.451295 25.206588 0.165217 H 12.088326 14.945989 0.200807 0.155542 H 13.017954 14.457869 15.467439 0.294284 H 11.705724 14.288589 14.780467 0.252697 H 12.349191 11.392742 14.170119 0.279188 H 12.763413 11.890723 12.849019 0.299346 H 10.591119 14.630437 16.452979 0.129401 H 11.941293 14.148891 17.166373 0.162633 H 11.640903 15.710216 16.991988 0.154278 H 12.643257 0.402657 15.509714 0.166327 H 12.872502 16.252572 14.038009 0.156387 H 11.389524 0.124906 14.553238 0.142092 H 10.319187 12.587567 13.522780 0.157420 H 11.500194 13.190731 14.415843 0.135584 H 11.479641 13.452047 12.838450 0.157523 H 10.676493 10.533191 12.426267 0.156407 H 12.181605 10.201204 11.995588 0.165216 H 11.626674 9.706511 13.411807 0.155541 C 10.809297 2.152985 20.939435 0.619856 C 11.685171 1.012396 20.516683 -0.123721 C 11.555529 16.188475 21.140242 0.041877 C 10.584795 15.964959 22.181269 -0.122386 C 10.466220 14.719186 22.714993 -0.127763 C 11.285178 13.654198 22.305452 -0.135494 C 12.246426 13.844844 21.346334 -0.134777 C 12.421917 15.113626 20.733343 0.047761 C 13.346802 15.319063 19.718739 -0.138809 C 13.457472 0.134767 19.071400 0.038956 C 14.352318 0.345135 17.972244 -0.149133 C 14.439273 1.558038 17.388318 -0.102601 C 13.656678 2.631243 17.818997 -0.117150 C 12.749184 2.473467 18.828317 -0.132096 C 12.624285 1.199755 19.496794 0.039782 C 14.219514 14.178474 19.285418 0.617049 C 14.391843 10.367198 19.245785 0.630023 C 13.530198 9.224965 19.708170 -0.143948 C 14.089872 7.970975 19.980316 0.049220 C 15.506448 7.712945 19.816500 -0.135100 C 0.192882 6.500043 20.017307 -0.106485 C 15.193410 5.413689 20.429490 -0.125454 C 13.846398 5.605978 20.627655 -0.139801 C 13.245618 6.901056 20.379289 0.044689 C 11.874891 7.098276 20.540463 -0.126424 C 11.283597 8.340762 20.223399 0.040921 C 9.889155 8.556061 20.278885 -0.136200 C 9.354777 9.806764 20.006738 -0.118187 C 10.213260 10.884900 19.684390 -0.117397 C 11.553948 10.705759 19.594555 -0.147877 C 12.143661 9.430403 19.824427 0.038242 C 10.999017 5.964261 20.989637 0.620198 C 8.165865 2.179281 24.519616 0.631760 C 8.036223 1.040335 25.489303 -0.148277 C 8.452026 1.250703 0.391046 0.035727 C 7.490778 16.282154 25.066551 0.032618 C 7.037031 16.040560 23.716387 -0.139876 C 6.507396 14.850666 23.375543 -0.100228 C 6.385659 13.790608 24.321451 -0.102741 C 9.019605 2.481685 0.805871 -0.154141 C 11.971332 2.963230 25.248863 0.104012 C 12.640095 2.894203 0.034349 -0.229321 C 12.953133 4.087384 0.686972 0.095485 C 12.621123 5.224686 0.007927 -0.223553 C 11.957103 5.177025 25.251505 0.111868 C 14.464569 3.017466 3.952731 0.105625 C 13.949163 2.989526 2.652769 -0.216490 C 13.576047 4.077523 2.047705 0.106707 C 13.784739 5.216469 2.721466 -0.223575 C 14.327022 5.185242 4.018786 0.112001 C 7.988793 5.980696 24.564533 0.627656 C 7.952430 7.145938 25.521010 -0.165145 C 7.199874 7.009527 0.282715 0.047747 C 6.559569 5.806485 0.623559 -0.192415 C 5.827566 5.706232 1.788769 -0.158409 C 5.743773 6.828742 2.679191 -0.092996 C 6.363525 7.993984 2.409686 -0.127449 C 8.643327 8.317753 25.217157 0.044420 C 12.211644 10.712333 16.278594 0.235865 C 9.800619 11.267836 16.307658 -0.356194 C 10.592700 8.901196 16.349934 -0.351612 C 12.905703 6.064515 7.728435 0.619856 C 12.029829 7.205104 7.305683 -0.123721 C 12.159471 8.464025 7.929242 0.041877 C 13.130205 8.687541 8.970269 -0.122386 C 13.248780 9.933314 9.503993 -0.127762 C 12.429822 10.998302 9.094452 -0.135493 C 11.468574 10.807656 8.135334 -0.134777 C 11.293083 9.538874 7.522343 0.047762 C 10.368198 9.333436 6.507739 -0.138809 C 10.257528 8.082733 5.860400 0.038956 C 9.362682 7.872365 4.761244 -0.149134 C 9.275727 6.659462 4.177318 -0.102601 C 10.058322 5.586256 4.607997 -0.117149 C 10.965816 5.744032 5.617317 -0.132096 C 11.090715 7.017745 6.285794 0.039782 C 9.495486 10.474025 6.074418 0.617049 C 9.323157 14.285302 6.034785 0.630023 C 10.184802 15.427534 6.497170 -0.143947 C 9.625128 0.246525 6.769316 0.049221 C 8.208552 0.504555 6.605500 -0.135100 C 7.712118 1.717457 6.806307 -0.106485 C 8.521590 2.803811 7.218490 -0.125454 C 9.868602 2.611522 7.416655 -0.139801 C 10.469382 1.316443 7.168289 0.044689 C 11.840109 1.119223 7.329463 -0.126424 C 12.431403 16.311737 7.012399 0.040921 C 13.825845 16.096439 7.067885 -0.136200 C 14.360223 14.845735 6.795738 -0.118186 C 13.501740 13.767599 6.473390 -0.117397 C 12.161052 13.946741 6.383555 -0.147877 C 11.571339 15.222097 6.613427 0.038243 C 12.715983 2.253239 7.778637 0.620200 C 15.549135 6.038219 11.308616 0.631761 C 15.678777 7.177164 12.278303 -0.148277 C 15.262974 6.966796 13.602046 0.035727 C 0.414222 8.370345 11.855551 0.032618 C 0.867969 8.611940 10.505387 -0.139877 C 1.397604 9.801834 10.164543 -0.100229 C 1.519341 10.861891 11.110451 -0.102741 C 14.695395 5.735815 14.016871 -0.154142 C 11.743668 5.254269 12.037863 0.104009 C 11.074905 5.323296 13.245349 -0.229325 C 10.761867 4.130115 13.897972 0.095480 C 11.093877 2.992813 13.218927 -0.223555 C 11.757897 3.040475 12.040505 0.111865 C 9.250431 5.200034 17.163731 0.105624 C 9.765837 5.227973 15.863769 -0.216492 C 10.138953 4.139977 15.258705 0.106702 C 9.930261 3.001031 15.932466 -0.223577 C 9.387978 3.032257 17.229786 0.111999 C 15.726207 2.236803 11.353533 0.627658 C 15.762570 1.071562 12.310010 -0.165144 C 0.705126 1.207972 13.493715 0.047747 C 1.345431 2.411014 13.834559 -0.192415 C 2.077434 2.511268 14.999769 -0.158407 C 2.161227 1.388757 15.890191 -0.092995 C 1.541475 0.223516 15.620686 -0.127448 C 15.071673 16.334746 12.006157 0.044419 C 11.503356 13.940167 3.067594 0.235865 C 13.914381 13.384664 3.096658 -0.356194 C 13.122300 15.751304 3.138934 -0.351612 C 5.000703 14.282015 5.482565 0.619857 C 4.124829 15.422604 5.905317 -0.123722 C 4.254471 0.246525 5.281758 0.041877 C 5.225205 0.470041 4.240731 -0.122387 C 5.343780 1.715814 3.707007 -0.127762 C 4.524822 2.780802 4.116548 -0.135493 C 3.563574 2.590156 5.075666 -0.134777 C 3.388083 1.321374 5.688657 0.047762 C 2.463198 1.115936 6.703261 -0.138808 C 2.352528 16.300233 7.350600 0.038956 C 1.457682 16.089865 8.449756 -0.149133 C 1.370727 14.876962 9.033682 -0.102600 C 2.153322 13.803756 8.603003 -0.117149 C 3.060816 13.961532 7.593683 -0.132096 C 3.185715 15.235245 6.925206 0.039782 C 1.590486 2.256525 7.136582 0.617049 C 1.418157 6.067802 7.176215 0.630024 C 2.279802 7.210034 6.713830 -0.143947 C 1.720128 8.464025 6.441684 0.049221 C 0.303552 8.722054 6.605500 -0.135099 C 15.617118 9.934957 6.404693 -0.106485 C 0.616590 11.021311 5.992510 -0.125454 C 1.963602 10.829021 5.794345 -0.139801 C 2.564382 9.533943 6.042711 0.044689 C 3.935109 9.336723 5.881537 -0.126424 C 4.526403 8.094237 6.198601 0.040921 C 5.920845 7.878939 6.143115 -0.136201 C 6.455223 6.628235 6.415262 -0.118186 C 5.596740 5.550099 6.737610 -0.117397 C 4.256052 5.729241 6.827445 -0.147876 C 3.666339 7.004597 6.597573 0.038243 C 4.810983 10.470738 5.432363 0.620200 C 7.644135 14.255719 1.902384 0.631761 C 7.773777 15.394664 0.932697 -0.148278 C 7.357974 15.184296 26.030954 0.035726 C 8.319222 0.152845 1.355449 0.032618 C 8.772969 0.394440 2.705613 -0.139878 C 9.302604 1.584334 3.046457 -0.100230 C 9.424341 2.644391 2.100549 -0.102731 C 6.790395 13.953315 25.616129 -0.154132 C 3.838668 13.471769 1.173137 0.104009 C 3.169905 13.540796 -0.034349 -0.229326 C 2.856867 12.347615 25.735028 0.095477 C 3.188877 11.210313 -0.007927 -0.223555 C 3.852897 11.257975 1.170495 0.111864 C 1.345431 13.417534 22.469269 0.105624 C 1.860837 13.445473 23.769231 -0.216492 C 2.233953 12.357476 24.374295 0.106699 C 2.025261 11.218531 23.700534 -0.223578 C 1.482978 11.249757 22.403214 0.111998 C 7.821207 10.454303 1.857467 0.627658 C 7.857570 9.289062 0.900990 -0.165147 C 8.610126 9.425472 26.139285 0.047747 C 9.250431 10.628514 25.798441 -0.192416 C 9.982434 10.728768 24.633231 -0.158408 C 10.066227 9.606257 23.742809 -0.092996 C 9.446475 8.441016 24.012314 -0.127447 C 7.166673 8.117246 1.204843 0.044420 C 3.598356 5.722667 10.143406 0.235866 C 6.009381 5.167164 10.114342 -0.356194 C 5.217300 7.533804 10.072066 -0.351612 C 2.904297 10.370485 18.693565 0.619856 C 3.780171 9.229896 19.116317 -0.123721 C 3.650529 7.970975 18.492758 0.041877 C 2.679795 7.747459 17.451731 -0.122387 C 2.561220 6.501686 16.918007 -0.127763 C 3.380178 5.436698 17.327548 -0.135494 C 4.341426 5.627344 18.286666 -0.134777 C 4.516917 6.896126 18.899657 0.047762 C 5.441802 7.101563 19.914261 -0.138809 C 5.552472 8.352267 20.561600 0.038956 C 6.447318 8.562635 21.660756 -0.149133 C 6.534273 9.775538 22.244682 -0.102601 C 5.751678 10.848743 21.814003 -0.117149 C 4.844184 10.690968 20.804683 -0.132096 C 4.719285 9.417255 20.136206 0.039781 C 6.314514 5.960974 20.347582 0.617048 C 6.486843 2.149698 20.387215 0.630022 C 5.625198 1.007465 19.924830 -0.143948 C 6.184872 16.188475 19.652684 0.049221 C 7.601448 15.930445 19.816500 -0.135100 C 8.097882 14.717542 19.615693 -0.106486 C 7.288410 13.631189 19.203510 -0.125454 C 5.941398 13.823478 19.005345 -0.139801 C 5.340618 15.118557 19.253711 0.044688 C 3.969891 15.315776 19.092537 -0.126425 C 3.378597 0.123262 19.409601 0.040920 C 1.984155 0.338561 19.354115 -0.136201 C 1.449777 1.589264 19.626262 -0.118187 C 2.308260 2.667401 19.948610 -0.117397 C 3.648948 2.488259 20.038445 -0.147877 C 4.238661 1.212903 19.808573 0.038243 C 3.094017 14.181761 18.643363 0.620200 C 0.260865 10.396781 15.113384 0.631760 C 0.131223 9.257835 14.143697 -0.148278 C 0.547026 9.468203 12.819954 0.035726 C 15.395778 8.064654 14.566449 0.032618 C 14.942031 7.823060 15.916613 -0.139877 C 14.412396 6.633166 16.257457 -0.100229 C 14.290659 5.573108 15.311549 -0.102730 C 1.114605 10.699185 12.405129 -0.154131 C 4.066332 11.180730 14.384137 0.104010 C 4.735095 11.111704 13.176651 -0.229324 C 5.048133 12.304884 12.524028 0.095481 C 4.716123 13.442186 13.203073 -0.223554 C 4.052103 13.394525 14.381495 0.111865 C 6.559569 11.234966 9.258269 0.105623 C 6.044163 11.207026 10.558231 -0.216491 C 5.671047 12.295023 11.163295 0.106703 C 5.879739 13.433969 10.489534 -0.223576 C 6.422022 13.402742 9.192214 0.111999 C 0.083793 14.198196 15.068467 0.627657 C 0.047430 15.363438 14.111990 -0.165145 C 15.104874 15.227027 12.928285 0.047747 C 14.464569 14.023985 12.587441 -0.192415 C 13.732566 13.923732 11.422231 -0.158407 C 13.648773 15.046242 10.531809 -0.092996 C 14.268525 16.211484 10.801314 -0.127448 C 0.738327 0.100253 14.415843 0.044420 C 4.306644 2.494833 23.354406 0.235865 C 1.895619 3.050336 23.325342 -0.356194 C 2.687700 0.683696 23.283066 -0.351611 C 3.637881 6.608513 23.050553 -0.297000 C 4.374627 8.028497 24.815542 -0.279603 C 3.369111 4.587008 26.089083 -0.293543 C 3.690054 2.208864 0.462385 -0.278535 C 4.267119 1.608986 9.839553 -0.297000 C 3.530373 0.189002 11.604542 -0.279602 C 4.535889 3.630491 12.878083 -0.293543 C 4.214946 6.008636 13.673385 -0.278535 C 12.172119 9.826486 3.371447 -0.297000 C 11.435373 8.406502 1.606458 -0.279602 C 12.440889 11.847991 0.332917 -0.293543 C 12.119946 14.226136 25.959615 -0.278535 C 11.542881 14.826013 16.582447 -0.297001 C 12.279627 16.245998 14.817458 -0.279602 C 11.274111 12.804508 13.543917 -0.293543 C 11.595054 10.426364 12.748615 -0.278535 N 11.582406 4.066019 24.664144 -0.190725 N 14.573658 4.107106 4.647101 -0.173196 N 10.900995 10.271875 16.291805 0.057349 N 12.132594 4.151481 11.453144 -0.190726 N 9.141342 4.110393 17.858101 -0.173195 N 12.814005 14.380625 3.080805 0.057349 N 4.227594 12.368981 1.757856 -0.190729 N 1.236342 12.327893 21.774899 -0.173198 N 4.909005 6.163125 10.130195 0.057348 N 3.677406 12.283519 14.968856 -0.190727 N 6.668658 12.324606 8.563899 -0.173197 N 2.995995 2.054375 23.341195 0.057348 N 4.270281 6.597009 24.260680 -0.125873 N 4.124829 3.411906 26.295174 -0.084586 N 3.634719 1.620491 11.049680 -0.125873 N 3.780171 4.805594 13.084174 -0.084586 N 11.539719 9.837991 2.161320 -0.125873 N 11.685171 13.023094 0.126826 -0.084586 N 12.175281 14.814509 15.372320 -0.125873 N 12.029829 11.629406 13.337826 -0.084586 O 9.803781 2.379788 20.243480 -0.550418 O 11.199804 2.805454 21.950341 -0.571423 O 13.742052 13.494779 18.323657 -0.577540 O 15.308823 13.992759 19.885197 -0.544945 O 14.415558 10.529905 18.009499 -0.562629 O 14.979975 11.049250 20.108727 -0.560767 O 10.382427 5.338088 20.090496 -0.570090 O 10.965816 5.757180 22.224601 -0.560272 O 9.258336 2.360066 23.973209 -0.523916 O 7.093947 2.853116 24.347080 -0.625330 O 9.052806 5.336444 24.501913 -0.536602 O 6.923199 5.752250 23.914816 -0.589778 O 8.501669 4.308435 21.937658 -0.883371 O 12.519939 11.959749 16.299732 -0.459315 O 13.911219 5.837712 7.032480 -0.550419 O 12.515196 5.412045 8.739341 -0.571422 O 9.972948 11.157721 5.112657 -0.577540 O 8.406177 10.659741 6.674197 -0.544945 O 9.299442 14.122595 4.798499 -0.562630 O 8.735025 13.603249 6.897727 -0.560767 O 13.332573 2.879412 6.879496 -0.570090 O 12.749184 2.460319 9.013601 -0.560271 O 14.456664 5.857434 10.762209 -0.523917 O 0.811053 5.364384 11.136080 -0.625330 O 14.662194 2.881055 11.290913 -0.536603 O 0.981801 2.465250 10.703816 -0.589779 O 15.213331 3.909065 8.726658 -0.883387 O 11.195061 12.692750 3.088732 -0.459315 O 6.006219 14.055212 6.178520 -0.550416 O 4.610196 13.629545 4.471659 -0.571423 O 2.067948 2.940221 8.098343 -0.577539 O 0.501177 2.442241 6.536803 -0.544947 O 1.394442 5.905095 8.412501 -0.562632 O 0.830025 5.385749 6.313273 -0.560765 O 5.427573 11.096912 6.331504 -0.570091 O 4.844184 10.677819 4.197399 -0.560270 O 6.551664 14.074934 2.448791 -0.523914 O 8.716053 13.581884 2.074920 -0.625332 O 6.757194 11.098555 1.920087 -0.536603 O 8.886801 10.682750 2.507184 -0.589777 O 7.308331 12.126565 4.484342 -0.883341 O 3.290061 4.475250 10.122268 -0.459314 O 1.898781 10.597288 19.389520 -0.550416 O 3.294804 11.022954 17.682659 -0.571423 O 5.837052 5.277278 21.309343 -0.577539 O 7.403823 5.775259 19.747803 -0.544946 O 6.510558 2.312404 21.623501 -0.562632 O 7.074975 2.831750 19.524273 -0.560765 O 2.477427 13.555588 19.542504 -0.570091 O 3.060816 13.974680 17.408399 -0.560270 O 1.353336 10.577566 15.659791 -0.523914 O 14.998947 11.070616 15.285920 -0.625331 O 1.147806 13.553944 15.131087 -0.536604 O 14.828199 13.969750 15.718184 -0.589776 O 0.596669 12.525935 17.695342 -0.883320 O 4.614939 3.742250 23.333268 -0.459314 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 Zn 10.101958 4.096259 23.116872 0.946563 78.968941 0.14222666E+04 0.42762455E+05 16.769588 13.703435 0.177437 1.930906 0.996657 45.537150 125.604284 0.411448 0.495118 -1.071728 -0.041728 0.005660 -0.036973 0.056037 -0.005811 -0.032667 0.010542 -0.104492 -0.063151 -0.065667 0.000586 0.065081 20.305187 18.584784 -0.095371 -1.498903 17.881891 -0.277438 24.448884 0.006842 2 Zn 14.588678 12.267577 16.894755 0.991571 63.819684 0.11817229E+04 0.34155455E+05 15.000511 12.793033 0.014617 1.890499 0.997350 44.869452 124.094376 0.408036 0.519353 -1.051761 -0.003067 0.000097 0.005399 0.006210 -0.009302 -0.004432 0.005418 -0.022765 -0.108652 -0.036977 0.003543 0.033434 17.556926 15.837168 1.402903 -1.349596 18.371466 0.349394 18.462144 0.006462 3 Zn 8.669888 4.117296 19.942797 0.948446 79.048900 0.14276210E+04 0.42943763E+05 16.762398 13.710126 0.185902 1.935308 0.996450 45.405996 125.081571 0.412399 0.493743 -1.072974 -0.000974 0.006701 0.059373 0.059757 0.006326 0.009277 -0.001200 -0.070388 -0.188005 -0.064132 -0.002961 0.067093 20.232916 22.938815 -0.035222 -2.565129 17.477695 0.150440 20.282238 0.006583 4 Zn 13.613042 4.121241 9.905872 0.946567 78.968688 0.14222591E+04 0.42762200E+05 16.769593 13.703428 0.177422 1.930900 0.996658 45.537259 125.604813 0.411447 0.495121 -1.071726 0.041728 -0.005660 -0.036973 0.056038 -0.005812 0.032665 -0.010542 -0.104489 -0.063154 -0.065665 0.000585 0.065080 20.305209 18.584821 -0.095373 1.498817 17.881861 0.277433 24.448945 0.006830 5 Zn 9.126322 12.384923 3.683755 0.991576 63.819389 0.11817156E+04 0.34155214E+05 15.000500 12.793020 0.014602 1.890493 0.997350 44.869544 124.094830 0.408035 0.519355 -1.051759 0.003065 -0.000098 0.005400 0.006210 -0.009301 0.004432 -0.005418 -0.022761 -0.108648 -0.036976 0.003545 0.033431 17.556920 15.837167 1.402906 1.349606 18.371453 -0.349381 18.462139 0.006467 6 Zn 15.045112 4.100204 6.731797 0.948449 79.048700 0.14276179E+04 0.42943663E+05 16.762393 13.710129 0.185891 1.935304 0.996450 45.406055 125.081886 0.412398 0.493745 -1.072972 0.000974 -0.006701 0.059375 0.059760 0.006326 -0.009276 0.001200 -0.070383 -0.188001 -0.064131 -0.002959 0.067090 20.232892 22.938815 -0.035227 2.565071 17.477709 -0.150431 20.282152 0.006587 7 Zn 5.708042 12.338741 3.305128 0.946557 78.969899 0.14222868E+04 0.42763108E+05 16.769571 13.703419 0.177499 1.930930 0.996657 45.536684 125.602042 0.411455 0.495110 -1.071735 0.041720 -0.005658 0.036967 0.056028 -0.005809 -0.032664 0.010545 -0.104507 -0.063176 -0.065670 0.000578 0.065092 20.305184 18.584786 -0.095385 -1.498792 17.881804 -0.277401 24.448964 0.006842 8 Zn 1.221323 4.167423 9.527245 0.991585 63.818241 0.11816888E+04 0.34154361E+05 15.000512 12.793019 0.014527 1.890464 0.997351 44.870142 124.097709 0.408027 0.519367 -1.051750 0.003056 -0.000101 -0.005404 0.006209 -0.009295 -0.004433 0.005420 -0.022746 -0.108628 -0.036970 0.003551 0.033419 17.556937 15.837184 1.402926 -1.349600 18.371500 0.349355 18.462126 0.006465 9 Zn 7.140112 12.317704 6.479203 0.948440 79.049967 0.14276462E+04 0.42944592E+05 16.762377 13.710120 0.185973 1.935335 0.996449 45.405513 125.079208 0.412406 0.493734 -1.072982 0.000973 -0.006698 -0.059364 0.059749 0.006327 0.009276 -0.001204 -0.070402 -0.188018 -0.064137 -0.002966 0.067103 20.232884 22.938780 -0.035186 -2.565104 17.477648 0.150430 20.282223 0.006586 10 Zn 2.196958 12.313759 16.516128 0.946552 78.970232 0.14222959E+04 0.42763422E+05 16.769579 13.703435 0.177515 1.930936 0.996657 45.536582 125.601557 0.411456 0.495108 -1.071737 -0.041719 0.005657 0.036966 0.056026 -0.005808 0.032665 -0.010546 -0.104511 -0.063177 -0.065672 0.000578 0.065094 20.305178 18.584780 -0.095379 1.498840 17.881821 0.277407 24.448934 0.006830 11 Zn 6.683677 4.050077 22.738245 0.991582 63.818439 0.11816935E+04 0.34154512E+05 15.000513 12.793022 0.014539 1.890469 0.997351 44.870064 124.097312 0.408028 0.519365 -1.051751 -0.003058 0.000101 -0.005404 0.006210 -0.009297 0.004433 -0.005419 -0.022750 -0.108630 -0.036970 0.003549 0.033422 17.556939 15.837163 1.402923 1.349587 18.371508 -0.349360 18.462147 0.006469 12 Zn 0.764888 12.334796 19.690203 0.948436 79.050243 0.14276523E+04 0.42944795E+05 16.762385 13.710125 0.185989 1.935340 0.996449 45.405421 125.078773 0.412407 0.493732 -1.072983 -0.000973 0.006698 -0.059362 0.059746 0.006327 -0.009276 0.001205 -0.070407 -0.188021 -0.064138 -0.002968 0.067105 20.232900 22.938800 -0.035177 2.565137 17.477642 -0.150433 20.282259 0.006584 13 H 10.037769 0.241594 22.493049 0.126270 0.966795 0.69255846E+01 0.66826336E+02 1.724356 1.621562 -1.299766 2.270748 0.993554 3.776043 11.143718 0.445834 1.423777 -0.677424 -0.026077 0.030306 0.011906 0.041716 -0.007672 -0.009860 -0.003453 -0.003793 -0.016649 -0.015457 0.003788 0.011669 1.784218 1.752910 -0.392492 -0.286498 1.998620 0.215691 1.601125 -0.000014 14 H 9.806943 14.564697 23.380828 0.091652 1.137252 0.83100429E+01 0.82918450E+02 1.834333 1.708614 -1.109499 2.330974 0.995806 3.832148 11.056818 0.465953 1.317395 -0.699072 -0.032193 -0.005088 0.018972 0.037712 -0.003377 -0.016952 -0.003802 -0.015497 -0.009281 -0.022476 0.009985 0.012491 1.907778 2.029713 0.067458 -0.591265 1.556610 -0.183515 2.137011 -0.000005 15 H 11.172927 12.796291 22.699140 0.092733 1.128246 0.79771484E+01 0.78278067E+02 1.787241 1.645071 -0.924066 2.419241 0.997972 3.631806 10.173783 0.490637 1.272193 -0.709789 -0.007493 -0.038016 0.006072 0.039220 -0.007857 -0.015152 -0.006423 -0.018655 -0.036363 -0.025843 0.007551 0.018292 1.867496 1.431374 0.203686 -0.186095 2.347668 -0.521102 1.823445 -0.000014 16 H 12.801357 13.118417 21.090040 0.116435 1.144017 0.85226082E+01 0.86000269E+02 1.882825 1.763993 -1.274141 2.276675 0.993434 3.815006 11.248729 0.443329 1.369155 -0.688971 0.023164 -0.033439 -0.010239 0.041947 -0.007676 -0.008932 -0.005496 -0.013608 -0.023847 -0.017580 0.003242 0.014338 1.942762 1.939130 -0.424041 -0.330497 2.180279 0.245486 1.708876 0.000002 17 H 14.885115 16.061925 17.655180 0.122919 0.922492 0.66758622E+01 0.63778910E+02 1.667282 1.589550 -1.233144 2.300472 0.994222 3.725767 10.913309 0.451714 1.419295 -0.678480 0.025863 -0.029337 -0.011507 0.040767 -0.010152 -0.010761 -0.000959 -0.007311 -0.014030 -0.016516 0.001551 0.014965 1.715302 1.699064 -0.300341 -0.193967 1.891438 0.191144 1.555405 -0.000026 18 H 15.044796 1.682944 16.666998 0.097886 1.086941 0.78995991E+01 0.77813988E+02 1.779153 1.665862 -1.129665 2.327477 0.995998 3.750077 10.742805 0.472008 1.317359 -0.699231 0.025370 0.008354 -0.027343 0.038224 -0.002358 -0.013639 -0.007025 -0.017014 0.007844 -0.019856 0.005161 0.014695 1.838483 1.917458 0.072743 -0.589633 1.499581 -0.106147 2.098411 -0.000021 19 H 13.759443 3.480933 17.409456 0.104158 1.010555 0.70037192E+01 0.66698492E+02 1.678917 1.555612 -0.867983 2.457369 0.998321 3.507743 9.762443 0.496379 1.295702 -0.704720 0.005502 0.036124 -0.011421 0.038284 -0.008366 -0.014052 -0.005543 -0.017338 -0.025941 -0.023298 0.006926 0.016372 1.750448 1.357640 0.127835 -0.114780 2.275602 -0.491570 1.618101 -0.000004 20 H 12.197415 3.201538 19.087253 0.122872 1.006547 0.73075002E+01 0.71309028E+02 1.759277 1.656931 -1.288923 2.276946 0.993349 3.762621 11.087754 0.445512 1.408871 -0.680686 -0.022951 0.033602 0.009482 0.041783 -0.007634 -0.007874 -0.006361 -0.014645 -0.010470 -0.016358 0.003404 0.012954 1.816142 1.819211 -0.408309 -0.264335 2.055379 0.205601 1.573837 -0.000009 21 H 0.276675 8.422937 19.565491 0.119430 1.011021 0.73574973E+01 0.71998100E+02 1.766399 1.663011 -1.311817 2.256589 0.993312 3.859567 11.430116 0.444042 1.409586 -0.679856 0.024352 0.027899 -0.011617 0.038812 -0.000030 -0.004409 -0.007198 0.002460 -0.031499 -0.014274 0.005511 0.008763 1.816767 1.944480 0.398464 -0.144958 2.056434 -0.185142 1.449387 -0.000013 22 H 1.120929 6.353771 19.877271 0.098166 1.079770 0.77129320E+01 0.75467174E+02 1.770637 1.645402 -1.001151 2.390736 0.996920 3.682035 10.487472 0.475567 1.316303 -0.699883 0.036610 -0.004179 -0.009917 0.038159 -0.001059 -0.003250 -0.004880 0.008068 -0.060942 -0.021507 0.006966 0.014541 1.841613 2.578533 -0.228948 -0.125413 1.536958 -0.024834 1.409349 0.000006 23 H 15.579174 4.557425 20.572169 0.098666 1.114401 0.78382713E+01 0.76493428E+02 1.766382 1.626718 -0.890252 2.441556 0.998249 3.564802 9.922643 0.495755 1.266005 -0.711444 0.011853 -0.036158 0.001046 0.038065 -0.000081 -0.007932 -0.009073 -0.008817 -0.059165 -0.024017 0.007133 0.016884 1.843587 1.821524 -0.547279 0.087470 2.324578 -0.147682 1.384660 0.000002 24 H 13.305696 4.884482 20.926224 0.120792 1.119578 0.83154386E+01 0.83478857E+02 1.863848 1.749061 -1.289694 2.274314 0.993257 3.785817 11.170527 0.442241 1.379609 -0.686972 -0.022409 -0.032454 0.013587 0.041714 -0.000028 -0.003067 -0.010124 -0.008290 -0.039930 -0.017417 0.002841 0.014576 1.918759 2.059228 0.424501 -0.253217 2.136593 -0.223415 1.560456 -0.000008 25 H 9.312090 7.836208 20.506114 0.123441 0.968065 0.69723871E+01 0.67337023E+02 1.720955 1.623265 -1.279263 2.278707 0.993688 3.772782 11.109693 0.447513 1.417191 -0.678757 -0.025399 -0.032268 0.010987 0.042509 0.004481 -0.003104 -0.009041 0.001131 -0.034216 -0.015440 0.002193 0.013247 1.783646 1.912614 0.381075 -0.197545 1.972302 -0.178873 1.466022 -0.000015 26 H 8.414082 9.939888 20.035803 0.101845 1.185302 0.86435294E+01 0.86768641E+02 1.861994 1.725217 -1.168015 2.310652 0.995703 3.746739 10.709506 0.472505 1.291301 -0.705249 -0.040519 0.005659 0.002456 0.040986 -0.001985 0.003619 -0.004851 0.005785 -0.065284 -0.022825 0.007756 0.015069 1.941813 2.787290 -0.142851 -0.194763 1.560577 -0.046227 1.477572 -0.000002 27 H 9.846468 11.747738 19.531142 0.098718 1.020830 0.72540589E+01 0.69691769E+02 1.687588 1.582068 -0.833037 2.467124 0.998562 3.564660 9.964500 0.492725 1.293900 -0.704966 -0.012353 0.036089 -0.001661 0.038181 -0.000983 -0.005751 -0.008071 -0.006163 -0.057813 -0.022365 0.007707 0.014658 1.740744 1.631208 -0.426269 0.019214 2.199933 -0.117819 1.391092 0.000007 28 H 12.108879 11.442047 19.369968 0.114148 1.000284 0.72912741E+01 0.71257627E+02 1.759196 1.658937 -1.326346 2.246196 0.993066 3.905691 11.595675 0.442782 1.415428 -0.678499 0.021539 0.031204 -0.007855 0.038721 -0.000369 0.000030 -0.006362 -0.003022 -0.035963 -0.013880 0.004456 0.009424 1.818685 1.874088 0.413846 -0.183196 2.083431 -0.153620 1.498537 -0.000001 29 H 7.114500 0.290899 23.063764 0.123241 0.945413 0.68176902E+01 0.65622785E+02 1.705477 1.613692 -1.295932 2.266367 0.993703 3.831699 11.347723 0.444277 1.432304 -0.675432 0.007433 0.026291 -0.029505 0.040212 0.009271 0.001700 -0.002431 -0.011743 0.018454 -0.014396 0.005721 0.008675 1.755079 1.415293 0.015318 0.012343 1.945102 -0.419455 1.904841 -0.000016 30 H 6.208587 14.714255 22.485122 0.107942 1.064170 0.77075816E+01 0.75506590E+02 1.764752 1.654865 -1.010861 2.394631 0.996647 3.650673 10.451802 0.469246 1.332412 -0.696789 -0.010652 -0.005448 -0.039105 0.040894 0.009458 0.009540 -0.001214 -0.017981 0.025419 -0.020284 0.007305 0.012979 1.817066 1.491176 0.079018 0.333522 1.530335 0.153062 2.429687 -0.000001 31 H 6.015705 12.958997 24.046662 0.100373 1.041232 0.73390592E+01 0.70509041E+02 1.693148 1.578291 -0.852891 2.459676 0.998735 3.507436 9.712046 0.500884 1.272813 -0.709925 -0.013691 -0.034682 -0.008888 0.038331 0.007531 0.005178 -0.005412 -0.026357 0.019445 -0.019992 0.005725 0.014267 1.755736 1.484497 0.375063 0.158747 2.202022 0.369776 1.580689 -0.000001 32 H 9.116046 3.194964 0.184954 0.120659 1.005097 0.73992271E+01 0.72361220E+02 1.751057 1.662473 -1.256996 2.289376 0.993551 3.766657 11.077457 0.447129 1.400729 -0.682318 0.007417 0.032682 -0.025112 0.041878 0.009567 0.004818 -0.003440 -0.023716 0.003606 -0.017568 0.002720 0.014848 1.794397 1.440237 0.090320 -0.004853 1.986904 -0.445193 1.956051 -0.000007 33 H 11.780031 2.143124 24.810258 0.088324 1.346187 0.10103748E+02 0.10488865E+03 1.994666 1.842822 -1.205434 2.296586 0.995220 3.757365 10.728362 0.468106 1.260421 -0.713418 -0.010710 -0.040087 -0.023566 0.047719 -0.003291 0.007435 0.001860 -0.037459 -0.000728 -0.021583 0.002365 0.019219 2.052550 1.679228 0.237662 0.223107 2.431344 0.561482 2.047080 -0.000014 34 H 12.880407 2.054375 0.409541 0.112355 1.198767 0.90822301E+01 0.91703682E+02 1.834446 1.740886 -1.048785 2.369893 0.997476 3.602491 10.107919 0.484766 1.251352 -0.715496 0.003529 -0.028383 0.013421 0.031594 0.000914 0.010497 0.002685 -0.028200 0.002964 -0.019880 0.005318 0.014562 1.843509 1.550812 -0.182071 0.230081 2.153875 -0.322941 1.825839 -0.000007 35 H 12.863016 6.069445 0.369908 0.100908 1.288876 0.97858601E+01 0.10052641E+03 1.911326 1.794644 -1.143051 2.315568 0.996346 3.717000 10.470968 0.483099 1.234209 -0.718985 0.005875 0.024062 0.010293 0.026822 0.000637 0.009962 -0.003478 -0.022047 0.002954 -0.017209 0.005159 0.012050 1.929699 1.549429 0.129111 0.204063 2.336073 0.400324 1.903596 -0.000018 36 H 11.748411 5.998775 24.823469 0.088503 1.455061 0.10930584E+02 0.11596008E+03 2.118207 1.929771 -1.264565 2.269203 0.993588 3.868599 11.240467 0.451899 1.277613 -0.709568 -0.011713 0.039580 -0.022722 0.047118 0.001622 0.009707 -0.001407 -0.029535 -0.010781 -0.019188 0.002490 0.016698 2.198002 1.770442 -0.347961 0.289436 2.611776 -0.602060 2.211787 -0.000031 37 H 14.747568 2.200646 4.343777 0.087865 1.386600 0.10312655E+02 0.10780829E+03 2.045786 1.870220 -1.224079 2.287556 0.994280 3.830306 11.042292 0.460657 1.271881 -0.710473 0.014144 -0.039316 0.023155 0.047770 -0.005716 0.005904 0.001061 -0.033327 0.000097 -0.019477 0.001876 0.017601 2.117732 1.758814 -0.306765 0.308841 2.553831 -0.507600 2.040552 -0.000012 38 H 13.870113 2.156272 2.203595 0.100926 1.261996 0.95271249E+01 0.97487576E+02 1.899951 1.781377 -1.179455 2.301092 0.995559 3.774403 10.709426 0.479223 1.249053 -0.714835 -0.007560 -0.023082 -0.013794 0.027932 -0.003179 0.008457 -0.000603 -0.022419 0.011225 -0.016877 0.006313 0.010564 1.922919 1.512136 0.113878 0.185898 2.355548 0.344962 1.901072 -0.000003 39 H 13.564980 6.049723 2.319852 0.100755 1.275601 0.96573931E+01 0.99134187E+02 1.915588 1.796177 -1.161905 2.307199 0.996299 3.752920 10.657465 0.476292 1.252765 -0.714467 -0.009781 0.024205 -0.011740 0.028625 0.000154 0.010225 0.003462 -0.028840 0.007869 -0.020342 0.005779 0.014563 1.938762 1.597836 -0.302643 0.256885 2.309775 -0.344409 1.908674 -0.000011 40 H 14.519904 6.010280 4.446823 0.088854 1.362096 0.10146769E+02 0.10573767E+03 2.031231 1.862520 -1.197625 2.298713 0.995545 3.804937 10.983172 0.458457 1.282051 -0.708438 0.013641 0.040466 0.023909 0.048941 0.003119 0.010542 -0.000244 -0.034388 -0.014074 -0.021658 0.001814 0.019843 2.101493 1.697980 0.249598 0.255671 2.504485 0.592921 2.102013 -0.000008 41 H 6.630714 5.055406 0.047560 0.101399 1.058535 0.79148014E+01 0.78829696E+02 1.811064 1.716069 -1.378969 2.209220 0.992523 4.035056 12.031334 0.440753 1.395277 -0.682014 0.015069 -0.029992 -0.020014 0.039079 0.007487 -0.008524 0.005202 -0.015074 -0.006159 -0.016413 0.004505 0.011908 1.863878 1.530608 0.044585 -0.076256 2.151387 0.437936 1.909638 -0.000061 42 H 5.378562 4.895986 2.000145 0.082885 1.096926 0.77605927E+01 0.75818971E+02 1.761705 1.627817 -0.974396 2.392050 0.996908 3.748344 10.562539 0.489639 1.280405 -0.706891 -0.009852 -0.029974 0.017342 0.036004 0.007927 -0.011420 0.007383 -0.019278 0.003716 -0.021064 0.007526 0.013538 1.832775 1.592475 0.516840 -0.105941 2.245208 -0.214176 1.660642 -0.000170 43 H 5.237853 6.746567 3.479777 0.109414 1.212963 0.88159450E+01 0.88987704E+02 1.901837 1.751358 -1.148288 2.330402 0.995178 3.701602 10.629204 0.465085 1.304705 -0.703034 -0.019592 -0.002175 0.036781 0.041730 0.007327 -0.017128 0.002237 -0.015149 -0.001125 -0.023010 0.007981 0.015029 1.992804 1.786988 0.108735 -0.625864 1.586608 -0.067361 2.604817 -0.000015 44 H 6.278151 8.730272 3.004181 0.131815 0.932544 0.66687823E+01 0.63811014E+02 1.691139 1.597539 -1.293112 2.277261 0.993973 3.736497 11.018959 0.446035 1.435119 -0.675365 -0.004940 0.031494 0.027467 0.042080 0.007298 -0.005122 0.008231 -0.010287 0.012126 -0.014859 0.002918 0.011941 1.745802 1.411178 -0.048394 -0.128533 1.985592 0.395628 1.840637 -0.000072 45 H 12.910446 10.068081 16.252172 0.083026 1.164636 0.91836957E+01 0.94829706E+02 1.909051 1.830033 -1.563905 2.112324 0.992872 4.309444 13.037600 0.433758 1.367514 -0.686188 0.051059 -0.030674 0.005304 0.059800 -0.002600 -0.004432 0.001803 -0.004264 -0.036318 -0.013307 0.003291 0.010016 1.930168 2.251620 -0.452549 -0.001985 1.978080 -0.006488 1.560805 -0.000056 46 H 10.115238 12.096160 16.727768 0.155288 0.985059 0.75928148E+01 0.74037376E+02 1.676055 1.640706 -1.177837 2.330649 0.997331 3.516857 10.015919 0.472463 1.329504 -0.697796 0.006418 0.017261 0.018603 0.026177 -0.004669 0.009101 0.009679 -0.007210 -0.010927 -0.016745 0.005062 0.011683 1.663093 1.485321 0.226042 0.037536 1.986574 0.259935 1.517384 0.000004 47 H 9.516039 11.455195 15.388173 0.124395 1.072825 0.81781511E+01 0.79705733E+02 1.656412 1.611239 -0.771322 2.497118 0.999840 3.315798 8.871175 0.527929 1.190408 -0.731145 -0.008071 0.001879 -0.012618 0.015095 -0.008276 -0.001842 0.001243 0.000981 0.012139 -0.010322 0.002705 0.007617 1.642309 1.460421 -0.037179 0.177227 1.348534 -0.213442 2.117972 -0.000024 48 H 9.043320 10.911197 16.817603 0.169354 1.009939 0.74414580E+01 0.71145033E+02 1.634713 1.573301 -0.848077 2.506634 0.999498 3.080922 8.281532 0.513598 1.247374 -0.719494 -0.020750 -0.008576 0.015374 0.027212 -0.002562 -0.006828 -0.003933 0.006133 -0.029081 -0.013401 0.002978 0.010423 1.645425 1.915853 0.188490 -0.396862 1.428519 -0.165100 1.591902 -0.000012 49 H 11.422725 8.380206 16.392209 0.161162 0.919514 0.69986367E+01 0.67123511E+02 1.633090 1.602512 -1.048278 2.405658 0.997624 3.417239 9.773304 0.464114 1.376006 -0.689184 0.020904 -0.012944 0.009718 0.026438 0.000554 0.003212 -0.002183 -0.003504 -0.022814 -0.008925 0.003018 0.005907 1.620187 1.862299 -0.324711 -0.007789 1.696092 -0.004515 1.302171 -0.000005 50 H 10.053579 8.720411 17.147878 0.160020 1.037616 0.78766925E+01 0.77461345E+02 1.744715 1.679593 -1.087070 2.385318 0.997235 3.428397 9.784052 0.463735 1.343060 -0.696497 -0.009049 -0.003829 0.021100 0.023276 0.003436 -0.001377 -0.000079 -0.009620 -0.012666 -0.005326 -0.002717 0.008042 1.758092 1.636362 0.166876 -0.460952 1.554585 -0.201437 2.083329 -0.000006 51 H 10.086780 8.646453 15.549347 0.124753 1.172806 0.90582371E+01 0.90426124E+02 1.757137 1.695582 -0.814178 2.478612 0.999712 3.341129 9.000542 0.515502 1.190215 -0.732323 -0.010815 -0.001557 -0.009891 0.014738 0.000301 0.004781 -0.002711 -0.009067 -0.001524 -0.007792 0.001548 0.006243 1.751028 1.608019 0.210424 0.370162 1.670040 0.255195 1.975026 -0.000024 52 H 13.677231 7.975905 9.282049 0.126270 0.966797 0.69256008E+01 0.66826528E+02 1.724358 1.621563 -1.299768 2.270747 0.993554 3.776047 11.143731 0.445834 1.423776 -0.677424 0.026077 -0.030305 0.011906 0.041716 -0.007672 0.009860 0.003453 -0.003793 -0.016648 -0.015457 0.003788 0.011669 1.784220 1.752912 -0.392493 0.286498 1.998622 -0.215692 1.601127 -0.000015 53 H 13.908057 10.087803 10.169828 0.091653 1.137249 0.83100203E+01 0.82918170E+02 1.834331 1.708612 -1.109498 2.330975 0.995806 3.832142 11.056798 0.465953 1.317396 -0.699072 0.032193 0.005088 0.018972 0.037713 -0.003377 0.016952 0.003802 -0.015497 -0.009281 -0.022476 0.009985 0.012491 1.907776 2.029710 0.067458 0.591264 1.556608 0.183514 2.137008 -0.000003 54 H 12.542073 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-0.256905 2.309884 0.344430 1.908765 -0.000020 79 H 9.195096 2.207220 17.657823 0.088856 1.362110 0.10146913E+02 0.10573981E+03 2.031266 1.862549 -1.197656 2.298701 0.995545 3.804983 10.983431 0.458447 1.282072 -0.708433 -0.013641 -0.040467 0.023910 0.048942 0.003119 -0.010543 0.000244 -0.034389 -0.014077 -0.021659 0.001815 0.019844 2.101530 1.698007 0.249605 -0.255680 2.504529 -0.592937 2.102055 -0.000014 80 H 1.274286 3.162094 13.258560 0.101398 1.058534 0.79147942E+01 0.78829582E+02 1.811061 1.716066 -1.378960 2.209224 0.992524 4.035049 12.031298 0.440754 1.395275 -0.682015 -0.015069 0.029992 -0.020014 0.039079 0.007487 0.008524 -0.005202 -0.015074 -0.006159 -0.016413 0.004505 0.011908 1.863875 1.530606 0.044585 0.076256 2.151384 -0.437935 1.909634 -0.000062 81 H 2.526438 3.321513 15.211145 0.082884 1.096916 0.77605016E+01 0.75817836E+02 1.761693 1.627806 -0.974376 2.392060 0.996908 3.748319 10.562441 0.489641 1.280404 -0.706891 0.009852 0.029974 0.017343 0.036004 0.007926 0.011419 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0.968064 0.69723766E+01 0.67336872E+02 1.720952 1.623262 -1.279256 2.278710 0.993688 3.772773 11.109650 0.447514 1.417189 -0.678757 -0.025399 -0.032268 -0.010987 0.042509 0.004482 0.003105 0.009042 0.001130 -0.034216 -0.015441 0.002193 0.013248 1.783643 1.912611 0.381074 0.197544 1.972298 0.178872 1.466020 -0.000016 143 H 0.509082 1.722388 19.597197 0.101845 1.185302 0.86435356E+01 0.86768713E+02 1.861994 1.725217 -1.168015 2.310651 0.995703 3.746739 10.709504 0.472506 1.291301 -0.705249 -0.040519 0.005659 -0.002456 0.040986 -0.001985 -0.003619 0.004851 0.005785 -0.065284 -0.022825 0.007755 0.015069 1.941813 2.787291 -0.142851 0.194763 1.560577 0.046226 1.477572 -0.000000 144 H 1.941468 3.530238 20.101858 0.098718 1.020831 0.72540604E+01 0.69691782E+02 1.687587 1.582068 -0.833037 2.467124 0.998562 3.564661 9.964501 0.492726 1.293899 -0.704966 -0.012353 0.036089 0.001661 0.038181 -0.000983 0.005751 0.008071 -0.006163 -0.057813 -0.022365 0.007707 0.014658 1.740744 1.631208 -0.426269 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0.11828860E+05 9.586400 7.476678 -0.046529 1.954497 0.999088 30.388728 89.934044 0.586122 0.430340 -1.051352 0.013201 -0.018829 0.015329 0.027636 -0.019900 0.005400 0.009809 -0.013811 -0.052055 -0.025524 -0.004738 0.030263 10.877715 10.017330 -0.471096 -4.858337 12.099900 -2.073202 10.515915 -0.000074 247 C 12.624285 1.199755 19.496794 0.039782 38.537667 0.43776426E+03 0.10307908E+05 10.021083 7.062518 -0.143812 1.953014 0.999445 27.679819 79.594339 0.608788 0.427278 -1.057549 0.012551 0.015755 0.001340 0.020188 0.006506 -0.012772 -0.015953 -0.009800 -0.001975 -0.017747 -0.006877 0.024624 12.426281 11.968835 -1.527106 -6.399736 13.598679 -1.620740 11.711327 -0.000074 248 C 14.219514 14.178474 19.285418 0.617049 24.017975 0.25607148E+03 0.53736451E+04 7.864597 5.804688 -0.402415 1.926752 0.998459 22.906450 66.136597 0.591522 0.493433 -1.001092 0.032565 -0.046087 -0.026934 0.062530 0.040429 -0.069519 -0.063391 -0.028580 0.026119 -0.077502 -0.040254 0.117756 9.466721 10.858130 -3.423795 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-2.262309 6.051968 -0.000046 257 C 11.874891 7.098276 20.540463 -0.126424 49.338878 0.52931154E+03 0.13022608E+05 11.626399 7.670377 -0.210453 1.906151 0.998893 29.851259 86.718074 0.597264 0.416825 -1.067951 0.011360 0.019669 -0.001347 0.022753 0.001693 0.008247 0.019384 -0.006963 0.107471 -0.023023 -0.020483 0.043506 15.031722 19.440937 1.359159 -3.489988 17.792065 -4.080349 7.862164 0.000144 258 C 11.283597 8.340762 20.223399 0.040921 37.748061 0.44419876E+03 0.10503532E+05 9.914245 7.136390 -0.078998 1.976394 0.999560 27.699753 79.965812 0.602472 0.429943 -1.055314 -0.010036 0.004774 0.007464 0.013387 -0.011895 -0.005300 -0.002922 -0.000077 -0.053660 -0.019946 -0.000967 0.020913 11.989598 15.193613 -1.227285 -1.671379 14.553860 -2.786314 6.221320 -0.000007 259 C 9.889155 8.556061 20.278885 -0.136200 35.429701 0.48895290E+03 0.11901612E+05 9.540438 7.523252 -0.099287 1.939646 0.998324 30.547706 90.938437 0.579685 0.434086 -1.047568 0.024059 0.007235 0.008586 0.026550 0.026357 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-0.092995 32.663497 0.43293733E+03 0.10207000E+05 8.920384 6.972521 0.035446 1.982867 0.999657 29.571548 86.212453 0.616946 0.421101 -1.057146 -0.037118 0.024292 -0.019965 0.048646 -0.005470 0.037696 -0.005756 -0.022938 0.030250 -0.043212 0.004538 0.038674 9.955857 7.055376 2.302340 2.904652 11.482596 -1.165295 11.329599 -0.000400 350 C 1.541475 0.223516 15.620686 -0.127448 35.043252 0.47812582E+03 0.11576272E+05 9.504207 7.466220 -0.142121 1.934617 0.997832 30.140910 89.568987 0.578614 0.437211 -1.045405 -0.020434 0.005412 -0.012090 0.024352 -0.015053 -0.006432 -0.014564 -0.009890 0.014721 -0.024997 0.005154 0.019844 10.688101 8.207714 2.732319 3.685414 12.078713 0.236741 11.777875 -0.003550 351 C 15.071673 16.334746 12.006157 0.044419 37.962271 0.45218840E+03 0.10732081E+05 9.924352 7.187829 -0.060136 1.980477 0.999488 27.753173 80.069951 0.602330 0.428457 -1.057029 -0.000358 -0.006418 -0.017799 0.018924 0.006184 0.021026 0.009056 -0.030931 0.017927 -0.030573 0.004004 0.026569 11.940027 8.479803 3.682428 3.396629 14.336689 -1.155501 13.003589 0.000272 352 C 11.503356 13.940167 3.067594 0.235865 24.380209 0.32770329E+03 0.72396405E+04 7.478351 6.212490 0.188442 2.081391 0.998583 25.868495 74.110352 0.627752 0.441654 -1.039829 -0.016721 -0.072263 0.065332 0.098842 -0.017650 0.005816 0.006520 -0.008300 0.227481 -0.056605 -0.019805 0.076410 8.067896 10.595982 2.131260 0.160169 8.868864 0.338408 4.738842 -0.000887 353 C 13.914381 13.384664 3.096658 -0.356194 24.148089 0.40994768E+03 0.95064553E+04 7.076365 6.577969 0.234527 2.047763 0.998778 30.579869 87.584720 0.667313 0.395810 -1.076759 -0.050901 0.062306 0.011801 0.081315 -0.061762 -0.016454 -0.004481 0.004949 -0.172419 -0.064729 -0.026342 0.091071 7.069357 7.944758 -0.824607 0.354976 6.768423 0.320529 6.494889 -0.000015 354 C 13.122300 15.751304 3.138934 -0.351612 24.410938 0.38646589E+03 0.88486872E+04 7.113906 6.353441 0.258649 2.065860 0.997518 30.139139 86.346103 0.682968 0.391686 -1.077392 -0.010032 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10.097808 7.122071 -0.095686 1.971499 0.999442 27.595744 79.246974 0.606005 0.427984 -1.058018 0.010068 0.010615 -0.009699 0.017553 0.008983 -0.011875 -0.013602 -0.004492 -0.017817 -0.017109 -0.006233 0.023342 12.429547 11.291369 -0.993272 -5.722734 14.667053 -2.602738 11.330220 -0.000019 358 C 5.225205 0.470041 4.240731 -0.122387 36.075761 0.47641956E+03 0.11521657E+05 9.669245 7.432089 -0.111915 1.940297 0.998311 30.208227 89.641024 0.582529 0.434774 -1.047139 -0.007693 0.004964 0.030106 0.031467 -0.013732 0.006504 0.021711 0.012812 -0.045928 -0.033955 0.009603 0.024351 11.137248 9.748494 -0.140473 -4.757172 12.711072 -2.650571 10.952178 -0.000065 359 C 5.343780 1.715814 3.707007 -0.127762 33.553508 0.45743824E+03 0.10924335E+05 9.033459 7.136700 0.130504 2.001620 0.999812 30.246955 88.492569 0.614257 0.417536 -1.060341 -0.001912 0.017683 0.056489 0.059223 0.006352 -0.041992 0.001380 0.010586 -0.024106 -0.042865 -0.001018 0.043883 10.051279 8.708363 -1.199513 -3.649641 11.926700 -1.810133 9.518774 -0.000105 360 C 4.524822 2.780802 4.116548 -0.135493 35.037218 0.45869455E+03 0.10934300E+05 9.234414 7.094294 0.229769 2.026491 0.999684 30.219935 87.609501 0.624472 0.411458 -1.066916 0.036577 -0.025750 0.036515 0.057744 0.000726 -0.026241 -0.019999 -0.064650 -0.120627 -0.058535 0.001396 0.057139 10.519480 9.645300 -0.663096 -4.873921 11.334484 -1.620188 10.578656 -0.000046 361 C 3.563574 2.590156 5.075666 -0.134777 37.095873 0.47328083E+03 0.11430715E+05 9.806710 7.365015 -0.118095 1.928756 0.999006 30.597252 90.836009 0.590054 0.429793 -1.049805 0.015107 -0.021863 0.017077 0.031589 -0.019659 0.001596 0.020148 -0.009359 -0.085577 -0.037550 -0.000451 0.038001 11.392528 10.745132 0.130306 -5.780468 12.013729 -2.368052 11.418723 -0.000141 362 C 3.388083 1.321374 5.688657 0.047762 38.522704 0.42869908E+03 0.10044686E+05 10.028583 6.993068 -0.155494 1.951775 0.999409 27.513627 78.995747 0.611094 0.427774 -1.056937 0.005173 0.009600 -0.010294 0.014996 0.008977 -0.012468 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3.060816 13.961532 7.593683 -0.132096 35.907893 0.48712080E+03 0.11828863E+05 9.586399 7.476678 -0.046527 1.954498 0.999088 30.388736 89.934067 0.586122 0.430340 -1.051352 -0.013200 0.018829 -0.015328 0.027636 -0.019900 0.005400 0.009809 -0.013812 -0.052054 -0.025524 -0.004739 0.030263 10.877712 10.017323 -0.471098 -4.858334 12.099897 -2.073196 10.515915 -0.000070 369 C 3.185715 15.235245 6.925206 0.039782 38.537688 0.43776457E+03 0.10307916E+05 10.021086 7.062520 -0.143811 1.953014 0.999445 27.679822 79.594343 0.608788 0.427277 -1.057549 -0.012551 -0.015755 -0.001339 0.020188 0.006506 -0.012772 -0.015953 -0.009800 -0.001975 -0.017747 -0.006877 0.024624 12.426286 11.968834 -1.527113 -6.399739 13.598688 -1.620729 11.711336 -0.000071 370 C 1.590486 2.256525 7.136582 0.617049 24.018081 0.25607287E+03 0.53736860E+04 7.864638 5.804714 -0.402448 1.926741 0.998459 22.906594 66.137262 0.591518 0.493434 -1.001090 -0.032564 0.046088 0.026932 0.062529 0.040429 -0.069515 -0.063391 -0.028586 0.026117 -0.077500 -0.040254 0.117754 9.466775 10.858185 -3.423832 0.666907 9.668154 2.391859 7.873986 0.000011 371 C 1.418157 6.067802 7.176215 0.630024 22.574579 0.24354924E+03 0.50611763E+04 7.612181 5.704695 -0.443607 1.918746 0.998155 22.733742 65.910545 0.588210 0.501083 -0.994496 -0.040920 -0.035817 0.024059 0.059465 -0.080883 -0.023715 0.002307 0.049893 -0.206407 -0.076610 -0.044645 0.121255 9.007443 8.353591 4.004204 0.000174 9.581110 -0.848651 9.087628 -0.000132 372 C 2.279802 7.210034 6.713830 -0.143947 48.519249 0.53615469E+03 0.13237186E+05 11.492152 7.724039 -0.136310 1.927711 0.998996 30.091834 87.651845 0.594526 0.417282 -1.067352 0.011850 0.015856 -0.011588 0.022937 0.004158 -0.000511 0.017911 0.000494 0.102994 -0.025088 -0.014848 0.039936 14.577820 18.370499 0.748839 -2.599291 18.081318 -3.672264 7.281643 0.000782 373 C 1.720128 8.464025 6.441684 0.049221 38.369130 0.43570298E+03 0.10255472E+05 10.039396 7.080655 -0.097311 1.972865 0.999466 27.536837 79.375260 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34.310977 0.45227048E+03 0.10737357E+05 9.104651 7.046969 0.197851 2.020041 0.999708 29.957706 86.518347 0.626569 0.411754 -1.067307 -0.002350 -0.032233 0.031089 0.044844 -0.013180 -0.016733 -0.015595 -0.046124 -0.135068 -0.054255 0.003861 0.050394 10.235138 13.972253 -1.194526 -1.165204 11.465054 -1.550674 5.268106 -0.000056 377 C 1.963602 10.829021 5.794345 -0.139801 37.281266 0.48978119E+03 0.11922223E+05 9.839394 7.496386 -0.075350 1.940160 0.999068 30.801906 91.581533 0.584814 0.430262 -1.050293 0.007097 -0.028579 0.013357 0.032335 0.027401 -0.011787 -0.009153 -0.038397 -0.017280 -0.032211 -0.008161 0.040372 11.252578 15.923088 -1.988154 -1.656443 12.144589 -1.471158 5.690058 -0.000044 378 C 2.564382 9.533943 6.042711 0.044689 38.650356 0.43820524E+03 0.10328955E+05 10.075780 7.088751 -0.198113 1.937780 0.999393 27.699885 79.896811 0.604274 0.430024 -1.055032 -0.010787 0.013386 -0.002697 0.017401 -0.015920 -0.001402 -0.001111 0.007537 -0.043044 -0.014884 -0.008654 0.023539 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35.898872 0.46757073E+03 0.11228635E+05 9.493169 7.228312 0.138171 1.999805 0.999793 30.925786 90.756944 0.608652 0.419042 -1.059293 0.016303 0.019025 -0.015766 0.029602 -0.010056 0.011268 -0.025171 -0.039103 -0.014949 -0.024741 -0.015975 0.040716 10.859526 6.954605 -0.084118 4.627580 10.061871 1.241891 15.562103 -0.000040 404 C 1.482978 11.249757 22.403214 0.111998 26.315470 0.31662975E+03 0.69252072E+04 7.856952 6.030788 0.075407 2.046329 0.999646 25.874458 73.411955 0.650126 0.430752 -1.047848 0.003917 0.051244 -0.011376 0.052637 0.010516 -0.020772 0.022904 0.039854 -0.097206 -0.051279 0.008937 0.042342 8.913348 5.763818 -0.033285 3.409633 8.856905 0.355493 12.119322 -0.000024 405 C 7.821207 10.454303 1.857467 0.627658 22.891027 0.24636439E+03 0.51242110E+04 7.622194 5.703354 -0.362533 1.943878 0.998423 22.659673 65.299457 0.594762 0.495124 -0.999459 0.002669 0.039768 0.053997 0.067113 0.039677 -0.045901 -0.067010 -0.062089 0.170036 -0.080624 -0.041355 0.121979 9.015395 9.042830 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9.504213 7.466221 -0.142120 1.934618 0.997832 30.140977 89.569214 0.578615 0.437210 -1.045406 -0.020433 0.005414 0.012090 0.024352 -0.015051 0.006428 0.014564 -0.009894 0.014722 -0.024994 0.005148 0.019846 10.688110 8.207717 2.732329 -3.685413 12.078735 -0.236730 11.777879 -0.003502 412 C 7.166673 8.117246 1.204843 0.044420 37.962478 0.45219081E+03 0.10732154E+05 9.924385 7.187846 -0.060137 1.980474 0.999488 27.753276 80.070333 0.602329 0.428457 -1.057029 -0.000357 -0.006418 0.017799 0.018924 0.006184 -0.021027 -0.009056 -0.030933 0.017928 -0.030574 0.004005 0.026569 11.940074 8.479836 3.682443 -3.396654 14.336733 1.155494 13.003654 0.000273 413 C 3.598356 5.722667 10.143406 0.235866 24.380197 0.32770301E+03 0.72396324E+04 7.478349 6.212487 0.188442 2.081391 0.998583 25.868474 74.110269 0.627752 0.441654 -1.039829 -0.016721 -0.072263 -0.065332 0.098843 -0.017650 -0.005816 -0.006520 -0.008299 0.227481 -0.056605 -0.019805 0.076410 8.067895 10.595979 2.131267 -0.160165 8.868869 -0.338404 4.738838 -0.000885 414 C 6.009381 5.167164 10.114342 -0.356194 24.148080 0.40994749E+03 0.95064487E+04 7.076362 6.577968 0.234529 2.047764 0.998778 30.579852 87.584633 0.667313 0.395810 -1.076759 -0.050901 0.062306 -0.011801 0.081315 -0.061763 0.016454 0.004481 0.004950 -0.172420 -0.064730 -0.026342 0.091072 7.069354 7.944752 -0.824609 -0.354975 6.768430 -0.320526 6.494880 -0.000018 415 C 5.217300 7.533804 10.072066 -0.351612 24.410945 0.38646588E+03 0.88486886E+04 7.113909 6.353440 0.258650 2.065860 0.997518 30.139154 86.346206 0.682968 0.391686 -1.077392 -0.010032 -0.070234 -0.018539 0.073329 0.003327 0.024009 -0.003537 -0.077697 -0.170811 -0.067254 -0.000259 0.067513 7.317126 6.248175 1.288874 -0.249027 9.442467 -0.148627 6.260738 -0.000022 416 C 2.904297 10.370485 18.693565 0.619856 23.068968 0.24918038E+03 0.52020509E+04 7.707344 5.752705 -0.415228 1.927032 0.998320 22.823854 66.082197 0.589093 0.498037 -0.997127 -0.035314 0.042516 -0.021888 0.059445 0.049503 0.071212 0.060356 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18.286666 -0.134777 37.095934 0.47328181E+03 0.11430747E+05 9.806729 7.365029 -0.118100 1.928755 0.999006 30.597284 90.836204 0.590053 0.429794 -1.049804 -0.015108 0.021863 0.017077 0.031589 -0.019659 -0.001595 -0.020148 -0.009359 -0.085578 -0.037550 -0.000452 0.038002 11.392549 10.745156 0.130305 5.780478 12.013750 2.368059 11.418741 -0.000146 423 C 4.516917 6.896126 18.899657 0.047762 38.522738 0.42869950E+03 0.10044700E+05 10.028592 6.993074 -0.155496 1.951774 0.999409 27.513648 78.995861 0.611093 0.427774 -1.056936 -0.005173 -0.009600 -0.010293 0.014995 0.008977 0.012468 0.009535 -0.007939 -0.006651 -0.015015 -0.005808 0.020824 12.479627 12.235076 -1.009604 6.659398 13.267130 2.087239 11.936676 0.000013 424 C 5.441802 7.101563 19.914261 -0.138809 48.989240 0.52898919E+03 0.13011703E+05 11.553306 7.662492 -0.189280 1.913123 0.999043 29.918558 86.881999 0.598266 0.416221 -1.068419 -0.009204 0.021338 -0.009289 0.025027 0.014243 -0.025091 -0.017839 0.018989 0.009153 -0.023688 -0.016912 0.040601 14.979555 14.474795 -3.421459 6.900109 17.489875 1.237178 12.973996 -0.000373 425 C 5.552472 8.352267 20.561600 0.038956 37.882442 0.44144308E+03 0.10418393E+05 9.923637 7.106001 -0.072628 1.977431 0.999595 27.668391 79.705006 0.605025 0.428950 -1.056305 0.021379 0.009050 0.000717 0.023227 0.008837 0.018829 0.015026 -0.011845 -0.017389 -0.024254 -0.004531 0.028784 12.124949 10.689829 -1.216836 5.176156 14.543086 2.349753 11.141933 -0.000017 426 C 6.447318 8.562635 21.660756 -0.149133 34.669646 0.48129645E+03 0.11654420E+05 9.355226 7.432114 0.004947 1.975942 0.998150 30.244093 89.431766 0.587739 0.430371 -1.051145 0.000952 0.011185 -0.041546 0.043036 -0.015777 -0.004192 -0.022134 0.004565 -0.043133 -0.032591 0.005341 0.027250 10.602445 9.263017 0.054259 3.990601 12.085945 2.370664 10.458373 -0.000091 427 C 6.534273 9.775538 22.244682 -0.102601 31.560933 0.43450735E+03 0.10245079E+05 8.691700 6.981624 0.184881 2.030402 0.999757 29.435821 85.596929 0.617505 0.420675 -1.058261 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0.10307919E+05 10.021087 7.062521 -0.143811 1.953014 0.999445 27.679827 79.594371 0.608787 0.427278 -1.057549 0.012551 0.015755 -0.001340 0.020188 0.006506 0.012772 0.015953 -0.009800 -0.001975 -0.017747 -0.006877 0.024624 12.426286 11.968833 -1.527108 6.399736 13.598689 1.620741 11.711335 -0.000075 431 C 6.314514 5.960974 20.347582 0.617048 24.018083 0.25607281E+03 0.53736845E+04 7.864640 5.804715 -0.402452 1.926739 0.998459 22.906593 66.137269 0.591518 0.493435 -1.001090 0.032564 -0.046088 0.026933 0.062530 0.040429 0.069516 0.063390 -0.028586 0.026117 -0.077501 -0.040253 0.117755 9.466778 10.858192 -3.423830 -0.666920 9.668150 -2.391853 7.873993 0.000008 432 C 6.486843 2.149698 20.387215 0.630022 22.574583 0.24354927E+03 0.50611770E+04 7.612181 5.704695 -0.443609 1.918745 0.998155 22.733747 65.910560 0.588210 0.501083 -0.994496 0.040920 0.035817 0.024059 0.059466 -0.080883 0.023715 -0.002306 0.049893 -0.206410 -0.076611 -0.044645 0.121255 9.007444 8.353590 4.004202 -0.000191 9.581106 0.848636 9.087636 -0.000133 433 C 5.625198 1.007465 19.924830 -0.143948 48.519273 0.53615510E+03 0.13237200E+05 11.492156 7.724042 -0.136311 1.927710 0.998996 30.091853 87.651924 0.594525 0.417282 -1.067352 -0.011850 -0.015856 -0.011589 0.022937 0.004158 0.000511 -0.017910 0.000495 0.102991 -0.025088 -0.014847 0.039935 14.577822 18.370500 0.748826 2.599275 18.081333 3.672252 7.281633 0.000779 434 C 6.184872 16.188475 19.652684 0.049221 38.369169 0.43570329E+03 0.10255483E+05 10.039405 7.080660 -0.097312 1.972865 0.999466 27.536858 79.375368 0.603049 0.431507 -1.054105 0.017988 -0.007337 -0.000849 0.019445 -0.016431 0.004561 0.002091 0.005355 -0.040053 -0.016589 -0.006858 0.023448 12.248529 15.863567 -1.745928 1.551611 14.912146 2.556736 5.969874 0.000015 435 C 7.601448 15.930445 19.816500 -0.135100 35.806044 0.46670513E+03 0.11241971E+05 9.623903 7.359428 -0.107553 1.940467 0.998220 30.308044 90.104571 0.584291 0.435188 -1.045658 -0.033791 -0.002294 0.004776 0.034204 0.027805 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0.999068 30.801914 91.581555 0.584814 0.430262 -1.050293 -0.007097 0.028579 0.013357 0.032334 0.027401 0.011787 0.009153 -0.038397 -0.017280 -0.032211 -0.008161 0.040372 11.252573 15.923082 -1.988141 1.656441 12.144583 1.471155 5.690053 -0.000051 439 C 5.340618 15.118557 19.253711 0.044688 38.650370 0.43820557E+03 0.10328965E+05 10.075784 7.088754 -0.198114 1.937779 0.999393 27.699893 79.896850 0.604274 0.430025 -1.055032 0.010787 -0.013386 -0.002697 0.017401 -0.015921 0.001402 0.001112 0.007537 -0.043044 -0.014885 -0.008654 0.023539 12.361365 17.513442 -0.875300 2.508009 13.518678 2.262317 6.051975 -0.000044 440 C 3.969891 15.315776 19.092537 -0.126425 49.338886 0.52931223E+03 0.13022629E+05 11.626399 7.670383 -0.210456 1.906150 0.998893 29.851279 86.718148 0.597263 0.416825 -1.067951 0.011359 0.019669 0.001347 0.022753 0.001693 -0.008246 -0.019383 -0.006962 0.107468 -0.023022 -0.020483 0.043505 15.031713 19.440922 1.359132 3.489975 17.792056 4.080342 7.862161 0.000148 441 C 3.378597 0.123262 19.409601 0.040920 37.748078 0.44419896E+03 0.10503538E+05 9.914247 7.136392 -0.079001 1.976393 0.999560 27.699762 79.965843 0.602472 0.429943 -1.055314 -0.010036 0.004774 -0.007464 0.013387 -0.011895 0.005300 0.002922 -0.000077 -0.053661 -0.019946 -0.000967 0.020914 11.989601 15.193625 -1.227296 1.671378 14.553857 2.786311 6.221321 -0.000004 442 C 1.984155 0.338561 19.354115 -0.136201 35.429719 0.48895304E+03 0.11901615E+05 9.540436 7.523249 -0.099288 1.939646 0.998324 30.547709 90.938399 0.579685 0.434085 -1.047569 0.024058 0.007235 -0.008586 0.026550 0.026357 0.007381 0.002209 -0.019974 0.007506 -0.030162 0.001807 0.028355 10.761011 14.102950 -1.684751 1.147693 12.199710 1.747751 5.980373 -0.000038 443 C 1.449777 1.589264 19.626262 -0.118187 33.127857 0.45811218E+03 0.10931117E+05 8.950435 7.137311 0.175382 2.019279 0.999778 29.991940 87.360420 0.615580 0.416993 -1.061980 0.035380 0.016629 -0.015991 0.042237 -0.004712 0.006555 0.006408 0.033060 -0.118095 -0.040979 0.003690 0.037289 9.926336 12.771387 -0.142074 1.350768 11.345093 1.971127 5.662529 -0.000096 444 C 2.308260 2.667401 19.948610 -0.117397 32.431487 0.44849445E+03 0.10640960E+05 8.829593 7.073797 0.268277 2.054166 0.999730 29.619975 85.925159 0.617025 0.418388 -1.061498 -0.000908 -0.031011 -0.026723 0.040947 -0.014543 0.007311 0.014719 -0.033893 -0.056825 -0.029576 -0.004752 0.034328 9.785873 12.845972 -0.240259 1.547677 10.903829 1.477542 5.607817 -0.000018 445 C 3.648948 2.488259 20.038445 -0.147877 34.924215 0.48238591E+03 0.11707732E+05 9.439130 7.455953 -0.062333 1.948603 0.998579 30.646623 91.242892 0.583962 0.432158 -1.048233 -0.001561 -0.021873 -0.017639 0.028143 0.022954 0.001478 0.006940 -0.025134 0.019978 -0.029643 0.004364 0.025279 10.641273 14.175702 -1.456078 1.359467 11.988470 1.359096 5.759648 -0.000063 446 C 4.238661 1.212903 19.808573 0.038243 37.711860 0.44588677E+03 0.10550329E+05 9.898945 7.139052 -0.083833 1.971690 0.999586 27.795315 80.190377 0.603917 0.428635 -1.056431 -0.006718 0.011074 -0.005207 0.013960 -0.015307 -0.001634 0.003837 0.009282 -0.053459 -0.018507 -0.006699 0.025207 12.030665 16.504788 -0.825454 2.141548 13.527883 2.342609 6.059323 0.000027 447 C 3.094017 14.181761 18.643363 0.620200 23.641128 0.24933808E+03 0.52031187E+04 7.810331 5.740431 -0.429647 1.921216 0.998111 22.798779 65.869371 0.592242 0.495600 -0.998935 -0.039818 -0.042906 -0.020391 0.061985 -0.077767 0.020145 -0.001612 0.042119 -0.230236 -0.081261 -0.039147 0.120408 9.428038 8.410457 4.096564 1.193319 9.768145 1.660866 10.105511 0.000039 448 C 0.260865 10.396781 15.113384 0.631760 22.460466 0.24436538E+03 0.50851639E+04 7.606180 5.733497 -0.501848 1.899379 0.997951 22.824134 66.336707 0.583459 0.504465 -0.992282 -0.007215 0.042915 0.046922 0.063996 0.027181 -0.043833 -0.074406 -0.080547 0.162984 -0.081747 -0.042912 0.124659 8.938240 8.889664 -0.300071 0.806173 9.371912 3.959501 8.553145 -0.000183 449 C 0.131223 9.257835 14.143697 -0.148278 48.241353 0.53640144E+03 0.13253320E+05 11.410971 7.706323 -0.236568 1.890352 0.998688 30.366027 88.670071 0.597084 0.415179 -1.068014 0.009307 -0.023335 -0.010093 0.027074 -0.015746 0.014016 0.000535 0.039582 -0.021830 -0.023653 -0.009538 0.033192 14.366868 7.267876 3.176875 -2.427297 17.437660 2.143942 18.395067 0.000116 450 C 0.547026 9.468203 12.819954 0.035726 38.673151 0.45584767E+03 0.10838349E+05 10.017672 7.193635 -0.194693 1.929792 0.999389 28.079379 81.025098 0.605138 0.425705 -1.058968 0.012616 0.007373 -0.008159 0.016735 0.018739 -0.010148 -0.009337 -0.016932 0.051340 -0.029403 0.001128 0.028275 12.096191 6.513036 2.907712 -2.731307 13.485716 0.189154 16.289821 -0.000051 451 C 15.395778 8.064654 14.566449 0.032618 38.570167 0.45561808E+03 0.10833942E+05 10.010216 7.206755 -0.113999 1.958105 0.999525 28.015786 80.904439 0.602574 0.427474 -1.057634 0.003017 -0.009725 0.017652 0.020379 0.019831 -0.003089 -0.006147 -0.019672 0.054419 -0.031214 0.008300 0.022914 12.011990 6.586799 3.201914 -2.472867 14.679006 -0.324657 14.770166 -0.000019 452 C 14.942031 7.823060 15.916613 -0.139877 35.325644 0.48536628E+03 0.11796201E+05 9.522418 7.504870 -0.091684 1.943631 0.998245 30.479216 90.755821 0.579143 0.435159 -1.046601 0.027121 -0.010092 -0.020983 0.035744 -0.000882 0.010124 0.022328 -0.007527 0.018249 -0.022734 -0.004636 0.027371 10.677123 6.715555 2.551723 -2.493390 12.318450 -0.947683 12.997364 -0.000084 453 C 14.412396 6.633166 16.257457 -0.100229 31.906377 0.43795596E+03 0.10337764E+05 8.738892 6.996689 0.182145 2.029875 0.999784 29.383475 85.247519 0.619048 0.419166 -1.060140 0.019983 -0.022409 -0.026845 0.040276 0.014971 -0.014211 0.001601 -0.009457 0.091056 -0.033351 -0.000866 0.034217 9.576514 5.905802 2.327205 -1.661771 11.625989 0.420642 11.197751 -0.000086 454 C 14.290659 5.573108 15.311549 -0.102730 32.627386 0.44330209E+03 0.10463734E+05 8.802807 6.987924 0.255915 2.048508 0.999701 29.306495 84.179163 0.628190 0.413074 -1.067282 0.012226 0.031332 0.010937 0.035367 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0.061250 10.438686 7.289933 2.543289 2.805863 11.789389 -1.303555 12.236737 -0.003657 471 C 13.648773 15.046242 10.531809 -0.092996 32.663554 0.43293821E+03 0.10207027E+05 8.920396 6.972529 0.035445 1.982866 0.999657 29.571583 86.212603 0.616945 0.421101 -1.057146 0.037118 -0.024292 0.019966 0.048646 -0.005470 0.037696 -0.005756 -0.022937 0.030251 -0.043213 0.004538 0.038675 9.955871 7.055380 2.302344 2.904651 11.482621 -1.165301 11.329611 -0.000398 472 C 14.268525 16.211484 10.801314 -0.127448 35.043265 0.47812631E+03 0.11576287E+05 9.504211 7.466225 -0.142116 1.934619 0.997832 30.140926 89.569073 0.578614 0.437211 -1.045405 0.020434 -0.005412 0.012091 0.024352 -0.015054 -0.006432 -0.014564 -0.009890 0.014720 -0.024998 0.005154 0.019844 10.688103 8.207710 2.732321 3.685405 12.078735 0.236734 11.777866 -0.003548 473 C 0.738327 0.100253 14.415843 0.044420 37.962274 0.45218812E+03 0.10732072E+05 9.924351 7.187825 -0.060138 1.980476 0.999488 27.753171 80.069935 0.602330 0.428457 -1.057029 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7.113910 6.353439 0.258650 2.065860 0.997518 30.139150 86.346165 0.682968 0.391686 -1.077392 0.010031 0.070234 -0.018539 0.073329 0.003327 -0.024009 0.003537 -0.077696 -0.170811 -0.067254 -0.000258 0.067512 7.317130 6.248176 1.288880 0.249029 9.442478 0.148621 6.260734 -0.000017 477 C 3.637881 6.608513 23.050553 -0.297000 22.106140 0.35436596E+03 0.79691253E+04 6.821401 6.207780 0.033448 2.016938 0.995795 28.857935 82.931184 0.667876 0.407804 -1.062649 0.062839 0.009348 0.081210 0.103108 0.007352 0.081743 -0.000323 0.095606 0.265565 -0.093005 -0.045208 0.138213 6.993785 6.207675 -0.076295 1.046553 6.804963 -0.022051 7.968715 -0.000019 478 C 4.374627 8.028497 24.815542 -0.279603 22.755020 0.38245124E+03 0.86960005E+04 6.853510 6.382622 0.312156 2.112091 0.995706 28.341257 79.770803 0.674387 0.399442 -1.076801 0.002054 -0.093266 -0.045931 0.103982 0.023616 0.001582 0.090399 -0.158928 -0.153824 -0.094429 -0.054426 0.148856 6.956363 5.759328 -0.182699 0.516906 8.344200 1.033558 6.765561 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0.265565 -0.093005 -0.045208 0.138213 6.993783 6.207678 -0.076293 -1.046551 6.804959 0.022060 7.968711 -0.000014 482 C 3.530373 0.189002 11.604542 -0.279602 22.754969 0.38245031E+03 0.86959732E+04 6.853498 6.382614 0.312162 2.112094 0.995706 28.341211 79.770615 0.674387 0.399442 -1.076801 -0.002054 0.093265 -0.045931 0.103982 0.023616 -0.001582 -0.090399 -0.158930 -0.153825 -0.094430 -0.054427 0.148857 6.956349 5.759322 -0.182694 -0.516903 8.344175 -1.033550 6.765548 -0.000046 483 C 4.535889 3.630491 12.878083 -0.293543 22.228338 0.35581394E+03 0.79774501E+04 6.851028 6.246051 0.173116 2.072115 0.995429 28.241869 79.971913 0.664424 0.411168 -1.064775 -0.059752 0.087726 0.016915 0.107481 -0.090820 0.002265 0.042242 -0.088682 -0.156124 -0.092110 -0.041535 0.133645 6.932269 5.972163 -0.089148 -0.019645 8.044739 0.966924 6.779905 -0.000101 484 C 4.214946 6.008636 13.673385 -0.278535 20.733694 0.32054154E+03 0.69522550E+04 6.328625 5.741898 0.841529 2.301629 0.997624 26.822684 73.001922 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0.35581460E+03 0.79774710E+04 6.851039 6.246061 0.173107 2.072112 0.995429 28.241919 79.972162 0.664423 0.411169 -1.064775 -0.059751 0.087726 -0.016914 0.107481 -0.090821 -0.002264 -0.042242 -0.088683 -0.156127 -0.092110 -0.041536 0.133646 6.932280 5.972175 -0.089148 0.019649 8.044745 -0.966918 6.779919 -0.000099 488 C 12.119946 14.226136 25.959615 -0.278535 20.733681 0.32054130E+03 0.69522485E+04 6.328622 5.741895 0.841529 2.301629 0.997624 26.822680 73.001902 0.732162 0.385707 -1.089591 -0.045946 -0.081877 0.038566 0.101499 0.041546 -0.038228 -0.069416 -0.149054 -0.169381 -0.094866 -0.048492 0.143357 6.468290 5.265268 0.552094 -0.266793 7.198347 -1.287977 6.941254 -0.000028 489 C 11.542881 14.826013 16.582447 -0.297001 22.106147 0.35436614E+03 0.79691312E+04 6.821404 6.207782 0.033446 2.016938 0.995795 28.857952 82.931273 0.667875 0.407804 -1.062648 0.062839 0.009348 -0.081210 0.103108 0.007352 -0.081744 0.000323 0.095605 0.265566 -0.093005 -0.045208 0.138213 6.993788 6.207679 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536 O 0.811053 5.364384 11.136080 -0.625330 43.702504 0.70414945E+03 0.18115809E+05 9.873624 8.245988 0.095726 2.056164 0.995404 29.491056 80.298584 0.657448 0.362119 -1.136079 -0.063392 0.000686 -0.043593 0.076937 -0.031348 -0.060818 -0.047899 -0.002464 -0.049448 -0.097122 0.038230 0.058892 11.129179 12.000898 -4.369224 -2.886219 11.587995 3.435754 9.798644 0.000405 537 O 14.662194 2.881055 11.290913 -0.536603 40.657862 0.60409772E+03 0.14972569E+05 9.498454 7.701261 0.084654 2.083471 0.994495 27.790999 74.514857 0.671227 0.368169 -1.130249 0.028094 0.010730 -0.045419 0.054473 -0.021005 0.038825 0.063927 0.012450 -0.020566 -0.087555 0.024808 0.062747 10.887120 12.904723 -5.414612 1.820674 11.726026 -2.406192 8.030612 0.001100 538 O 0.981801 2.465250 10.703816 -0.589779 41.414941 0.65204055E+03 0.16410001E+05 9.466531 7.896921 0.167409 2.107842 0.994124 28.091940 74.965784 0.678578 0.358651 -1.141997 -0.060729 0.011503 -0.031319 0.069291 0.025600 -0.027672 0.031901 0.088490 0.038267 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2.973137 10.971388 2.838903 8.745973 0.000983 547 O 5.427573 11.096912 6.331504 -0.570091 40.542158 0.62017583E+03 0.15464665E+05 9.437210 7.768419 0.175139 2.101837 0.994779 28.287674 75.954022 0.673130 0.364907 -1.133329 0.016720 0.011071 -0.059982 0.063245 -0.034469 0.033956 0.050521 0.027703 -0.091897 -0.087262 0.034797 0.052465 10.643975 11.087907 4.718671 2.466285 11.190983 2.911691 9.653036 0.001001 548 O 4.844184 10.677819 4.197399 -0.560270 40.584623 0.58727675E+03 0.14445442E+05 9.464281 7.539957 0.226782 2.124850 0.994836 27.905626 74.406745 0.685949 0.363016 -1.134852 0.039987 0.025785 0.031313 0.056959 -0.060603 -0.024096 -0.020891 0.034024 0.108644 -0.088858 0.038026 0.050832 11.272085 7.652389 1.950458 -3.381979 9.164201 -4.311370 16.999664 0.002437 549 O 6.551664 14.074934 2.448791 -0.523914 38.005587 0.57835388E+03 0.14166050E+05 9.022662 7.503697 0.136831 2.110799 0.993590 27.255688 72.427575 0.684956 0.365080 -1.133691 0.029562 -0.018996 0.037462 0.051363 0.040808 -0.017815 0.055658 0.054580 0.093768 -0.091774 0.030363 0.061411 10.174979 12.344235 2.764620 -4.112663 8.530318 -2.354279 9.650383 0.003088 550 O 8.716053 13.581884 2.074920 -0.625332 43.702557 0.70414993E+03 0.18115822E+05 9.873628 8.245990 0.095738 2.056167 0.995404 29.491069 80.298586 0.657448 0.362119 -1.136080 -0.063392 0.000686 0.043594 0.076938 -0.031349 0.060818 0.047898 -0.002464 -0.049442 -0.097121 0.038230 0.058891 11.129186 12.000904 -4.369230 2.886227 11.588000 -3.435758 9.798653 0.000404 551 O 6.757194 11.098555 1.920087 -0.536603 40.657602 0.60409263E+03 0.14972404E+05 9.498398 7.701218 0.084690 2.083483 0.994495 27.790906 74.514391 0.671230 0.368168 -1.130250 0.028094 0.010729 0.045422 0.054475 -0.021007 -0.038825 -0.063929 0.012451 -0.020554 -0.087557 0.024807 0.062749 10.887054 12.904650 -5.414578 -1.820659 11.725951 2.406169 8.030559 0.001112 552 O 8.886801 10.682750 2.507184 -0.589777 41.414393 0.65202946E+03 0.16409641E+05 9.466427 7.896840 0.167454 2.107859 0.994124 28.091738 74.964890 0.678584 0.358650 -1.141999 -0.060731 0.011504 0.031322 0.069295 0.025601 0.027668 -0.031900 0.088494 0.038278 -0.074576 0.018653 0.055923 10.719655 11.970658 1.509704 4.020183 9.295396 3.312964 10.892912 0.000221 553 O 7.308331 12.126565 4.484342 -0.883341 56.634081 0.12175376E+04 0.35662956E+05 11.568146 10.613514 0.009867 1.960503 0.996563 35.050373 99.475220 0.602704 0.346950 -1.156557 -0.014721 -0.023603 0.009514 0.029399 0.004879 0.001979 0.003303 -0.131303 -0.131022 -0.045736 -0.042020 0.087756 12.903592 14.745076 0.213709 -0.628351 9.061659 -0.005910 14.904039 0.282458 554 O 3.290061 4.475250 10.122268 -0.459314 37.614566 0.61149790E+03 0.15176845E+05 9.022585 7.802315 -0.074053 2.053728 0.989880 26.963872 71.953671 0.661053 0.373322 -1.128209 -0.009161 0.079635 -0.056377 0.098000 0.063605 0.001780 0.000093 -0.154438 0.058225 -0.109767 0.019422 0.090344 9.795976 9.182403 3.245975 0.668758 13.348617 -0.103410 6.856910 -0.000181 555 O 1.898781 10.597288 19.389520 -0.550416 38.812952 0.60454982E+03 0.14967970E+05 9.131546 7.657459 0.167601 2.110717 0.994136 27.748836 74.061404 0.680153 0.363721 -1.135098 -0.008991 0.025460 -0.050739 0.057476 0.022020 -0.006344 0.060677 0.084714 -0.013662 -0.088990 0.035711 0.053278 10.202051 13.605353 -3.761691 -2.647532 9.011733 1.179859 7.989067 0.005689 556 O 3.294804 11.022954 17.682659 -0.571423 39.348351 0.58684168E+03 0.14462553E+05 9.314821 7.566605 0.133913 2.087028 0.994988 28.382306 76.274561 0.679313 0.365858 -1.130255 -0.048692 0.014635 0.025390 0.056831 0.062570 0.024793 -0.009127 -0.054317 0.125336 -0.093987 0.041119 0.052868 10.849589 7.149565 -0.946744 1.184717 11.275227 -5.919865 14.123976 0.001349 557 O 5.837052 5.277278 21.309343 -0.577539 41.310041 0.64024804E+03 0.16054919E+05 9.498292 7.848792 0.132004 2.098110 0.992365 28.043450 74.930157 0.676952 0.360818 -1.139209 0.047203 -0.004924 -0.021544 0.052120 0.054467 -0.005578 -0.000475 -0.022568 0.119788 -0.075728 0.033394 0.042334 10.826610 7.639375 -0.256995 -0.509408 11.742139 -5.419906 13.098316 0.000040 558 O 7.403823 5.775259 19.747803 -0.544946 40.233277 0.58133287E+03 0.14260449E+05 9.405420 7.507924 0.236681 2.129543 0.995199 27.767593 73.896386 0.686676 0.363619 -1.134579 0.005604 -0.026091 0.049844 0.056538 0.012857 -0.004141 0.068603 0.097094 -0.018801 -0.098267 0.043411 0.054857 11.086510 16.882317 -4.306734 -3.356344 8.782439 0.760559 7.594773 0.001440 559 O 6.510558 2.312404 21.623501 -0.562632 39.544219 0.62722814E+03 0.15670831E+05 9.247036 7.800694 0.087604 2.087085 0.992888 27.867316 74.680191 0.673857 0.363808 -1.135194 0.049944 0.010858 -0.021781 0.055558 -0.056357 0.011350 0.007370 0.055883 0.114238 -0.083182 0.035426 0.047757 10.393510 7.019424 1.118967 1.037120 8.774015 3.271465 15.387090 0.007040 560 O 7.074975 2.831750 19.524273 -0.560765 38.423834 0.56725182E+03 0.13869272E+05 9.169500 7.451151 0.147484 2.094998 0.995103 28.145809 75.475620 0.682537 0.367030 -1.128727 0.009258 0.007276 0.047968 0.049392 -0.032651 -0.033327 -0.052285 0.026738 -0.148228 -0.094958 0.034933 0.060025 10.587162 12.044056 5.013398 -2.973172 10.971415 -2.838925 8.746014 0.000976 561 O 2.477427 13.555588 19.542504 -0.570091 40.542131 0.62017506E+03 0.15464640E+05 9.437203 7.768412 0.175146 2.101839 0.994780 28.287663 75.953959 0.673130 0.364906 -1.133329 -0.016720 -0.011071 -0.059982 0.063246 -0.034469 -0.033956 -0.050521 0.027704 -0.091898 -0.087263 0.034797 0.052465 10.643968 11.087897 4.718668 -2.466289 11.190975 -2.911696 9.653033 0.001003 562 O 3.060816 13.974680 17.408399 -0.560270 40.584495 0.58727460E+03 0.14445374E+05 9.464257 7.539940 0.226791 2.124853 0.994836 27.905591 74.406589 0.685950 0.363016 -1.134853 -0.039988 -0.025785 0.031313 0.056960 -0.060602 0.024097 0.020891 0.034026 0.108641 -0.088858 0.038026 0.050832 11.272047 7.652370 1.950454 3.381970 9.164176 4.311350 16.999596 0.002427 563 O 1.353336 10.577566 15.659791 -0.523914 38.005463 0.57835146E+03 0.14165975E+05 9.022641 7.503680 0.136837 2.110801 0.993590 27.255639 72.427385 0.684957 0.365080 -1.133691 -0.029563 0.018998 0.037464 0.051365 0.040808 0.017814 -0.055657 0.054579 0.093771 -0.091773 0.030362 0.061411 10.174954 12.344204 2.764609 4.112658 8.530297 2.354273 9.650360 0.003080 564 O 14.998947 11.070616 15.285920 -0.625331 43.702542 0.70414963E+03 0.18115812E+05 9.873624 8.245988 0.095739 2.056167 0.995404 29.491065 80.298562 0.657448 0.362119 -1.136080 0.063392 -0.000685 0.043595 0.076939 -0.031349 -0.060818 -0.047897 -0.002464 -0.049441 -0.097120 0.038229 0.058891 11.129179 12.000898 -4.369227 -2.886221 11.587997 3.435754 9.798643 0.000403 565 O 1.147806 13.553944 15.131087 -0.536604 40.657439 0.60408984E+03 0.14972315E+05 9.498368 7.701196 0.084703 2.083488 0.994496 27.790859 74.514176 0.671232 0.368168 -1.130250 -0.028094 -0.010729 0.045423 0.054476 -0.021008 0.038825 0.063928 0.012451 -0.020552 -0.087557 0.024808 0.062749 10.887015 12.904601 -5.414555 1.820657 11.725911 -2.406159 8.030533 0.001097 566 O 14.828199 13.969750 15.718184 -0.589776 41.414186 0.65202568E+03 0.16409518E+05 9.466389 7.896813 0.167466 2.107864 0.994124 28.091670 74.964594 0.678586 0.358650 -1.141999 0.060732 -0.011505 0.031323 0.069296 0.025601 -0.027667 0.031899 0.088494 0.038280 -0.074575 0.018653 0.055922 10.719605 11.970611 1.509689 -4.020157 9.295355 -3.312937 10.892850 0.000215 567 O 0.596669 12.525935 17.695342 -0.883320 56.632325 0.12174909E+04 0.35661304E+05 11.568036 10.613421 0.009802 1.960491 0.996563 35.049585 99.473136 0.602696 0.346958 -1.156549 0.014720 0.023608 0.009514 0.029403 0.004879 -0.001979 -0.003304 -0.131397 -0.131116 -0.045768 -0.042051 0.087818 12.903461 14.744924 0.213707 0.628359 9.061577 0.005911 14.903883 0.282481 568 O 4.614939 3.742250 23.333268 -0.459314 37.614608 0.61149854E+03 0.15176865E+05 9.022593 7.802320 -0.074054 2.053728 0.989880 26.963885 71.953725 0.661053 0.373322 -1.128209 0.009161 -0.079635 -0.056377 0.098001 0.063605 -0.001780 -0.000093 -0.154438 0.058224 -0.109766 0.019422 0.090344 9.795989 9.182403 3.245980 -0.668759 13.348646 0.103411 6.856918 -0.000185 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.228636 The total net atomic charge of the unit cell is 0.000008 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= 85160 The rms potential error without charges in kcal/mol is= 12.75874 The rms potential error with partial charges in kcal/mol is= 1.34448 The RRMSE value at monopole order= 0.10538 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.32037 The RRMSE value at monopole order with cloud penetration is= 0.10349 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.44812 The RRMSE value at dipole order= 0.03512 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.42690 The RRMSE value at dipole order with cloud penetration= 0.03346 ****************************************************** 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.