364 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.573900 0.000000 0.000000 }, { 7.286962 19.317926 0.000000 }, { 7.286962 8.015523 17.576509 }] Cd 8.770874 14.388090 1.480294 0.875366 Cd 5.803045 12.968056 3.688606 0.875867 Cd 16.057824 7.316855 12.476861 0.875366 Cd 13.089995 8.736889 10.268548 0.875867 Cd 13.090000 20.016594 5.099648 0.875366 Cd 16.057829 18.596560 7.307961 0.875867 Cd 20.376950 12.945359 16.096215 0.875366 Cd 8.770879 14.365393 13.887903 0.875867 H 19.881736 23.901511 16.286393 0.114572 H 20.875676 25.094145 14.563895 0.120681 H 9.956898 6.874006 13.277295 0.101479 H 16.261579 24.976197 14.957609 0.113829 H 15.015509 20.888722 16.453370 0.093334 H 14.989274 18.877603 15.339019 0.146729 H 9.878196 9.347663 0.736456 0.145872 H 9.885484 11.411880 1.696133 0.089122 H 15.506645 16.105797 14.416253 0.106784 H 14.403402 16.845519 15.254652 0.096515 H 16.108546 13.792698 14.889061 0.098295 H 16.375249 14.086159 16.409429 0.116539 H 14.055082 10.338804 16.240694 0.148418 H 14.362590 8.483578 14.925971 0.093227 H 17.134546 10.278182 12.922249 0.087005 H 16.969862 12.148389 14.231699 0.145040 H 16.553045 11.068904 6.200992 0.114005 H 15.559105 9.996537 8.000827 0.120896 H 19.190921 9.281418 9.533498 0.099778 H 20.173202 10.305819 7.730149 0.113915 H 6.845368 9.970742 3.390509 0.094306 H 6.871600 8.122378 2.023056 0.147003 H 11.982679 18.215387 16.987696 0.145730 H 4.688431 11.929530 0.891129 0.089271 H 13.641186 14.148220 17.460504 0.105862 H 7.457469 7.202450 0.209160 0.095385 H 13.039283 13.618641 15.159739 0.098208 H 12.772581 15.123720 14.795905 0.115618 H 15.092744 13.415319 11.456369 0.148429 H 14.785233 11.449329 10.313895 0.093534 H 12.013277 10.370861 12.778122 0.087595 H 12.177964 12.338270 13.936414 0.145231 H 27.168686 24.735628 14.989247 0.114572 H 13.588726 23.663261 16.789081 0.120681 H 17.243848 14.932619 0.745244 0.101479 H 23.548529 23.972544 16.518403 0.113829 H 22.302459 23.637466 12.178763 0.093334 H 22.276224 21.789102 10.811311 0.146729 H 17.165146 4.548663 8.199441 0.145872 H 17.172434 6.278328 9.679384 0.089122 H 22.793595 19.799422 8.672250 0.106784 H 21.690352 20.869174 8.997415 0.096515 H 8.821596 19.269842 6.371485 0.098295 H 23.662199 20.774921 6.007651 0.116540 H 21.342032 19.066520 2.668114 0.148418 H 7.075640 17.100530 1.525641 0.093227 H 9.847596 16.022063 3.989868 0.087005 H 9.682912 17.989471 5.148159 0.145040 H 9.266095 10.234786 7.498139 0.114005 H 8.272155 11.427421 5.775641 0.120896 H 11.903971 12.525208 4.489040 0.099778 H 12.886252 11.309472 6.169355 0.113915 H 14.132318 7.221998 7.665116 0.094306 H 14.158550 5.210879 6.550765 0.147003 H 19.269629 23.014387 9.524710 0.145730 H 11.975381 5.760678 10.484388 0.089271 H 20.928136 21.756998 5.627998 0.105862 H 14.744419 3.178794 6.466398 0.095385 H 20.326233 19.443899 6.100806 0.098208 H 20.059531 19.737361 7.621174 0.115618 H 7.805794 15.990006 7.452440 0.148429 H 7.498283 14.134780 6.137717 0.093533 H 19.300227 15.929383 4.133995 0.087595 H 19.464914 17.799591 5.443445 0.145231 H 1.979138 2.597821 2.587262 0.114572 H 15.559098 3.670188 0.787428 0.120681 H 11.903976 12.400830 16.831265 0.101479 H 5.599295 3.360905 1.058106 0.113829 H 6.845365 3.695983 5.397746 0.093333 H 6.871600 5.544347 6.765198 0.146729 H 11.982678 22.784786 9.377068 0.145872 H 11.975390 21.055121 7.897125 0.089122 H 6.354229 7.534027 8.904259 0.106784 H 7.457472 6.464275 8.579094 0.096515 H 5.752328 8.063607 11.205024 0.098295 H 5.485625 6.558528 11.568858 0.116540 H 7.805792 8.266929 14.908395 0.148418 H 22.072184 10.232919 16.050868 0.093227 H 19.300228 11.311386 13.586641 0.087005 H 19.464912 9.343978 12.428350 0.145039 H 19.881729 17.098663 10.078370 0.114005 H 20.875669 15.906028 11.800868 0.120896 H 17.243853 14.808241 13.087469 0.099778 H 16.261572 16.023977 11.407154 0.113915 H 15.015506 20.111451 9.911393 0.094306 H 14.989274 22.122570 11.025744 0.147003 H 9.878195 4.319062 8.051799 0.145730 H 17.172443 21.572771 7.092121 0.089271 H 8.219688 5.576451 11.948511 0.105862 H 14.403405 24.154655 11.110111 0.095385 H 8.821591 7.889550 11.475703 0.098208 H 9.088293 7.596088 9.955335 0.115618 H 6.768130 11.343443 10.124069 0.148429 H 21.649541 13.198669 11.438792 0.093533 H 9.847597 11.404066 13.442514 0.087595 H 9.682910 9.533858 12.133064 0.145231 H 9.266088 3.431938 1.290116 0.114572 H 8.272148 2.239304 3.012614 0.120681 H 19.190926 20.459443 4.299214 0.101479 H 12.886245 2.357252 2.618900 0.113829 H 14.132315 6.444727 1.123139 0.093333 H 14.158550 8.455846 2.237490 0.146729 H 19.269628 17.985786 16.840053 0.145872 H 19.262340 15.921569 15.880376 0.089122 H 13.641179 11.227652 3.160256 0.106784 H 14.744422 10.487930 2.321857 0.096515 H 13.039278 13.540751 2.687448 0.098295 H 12.772575 13.247290 1.167080 0.116539 H 15.092742 16.994645 1.335815 0.148418 H 14.785234 18.849871 2.650538 0.093227 H 12.013278 17.055267 4.654260 0.087005 H 12.177962 15.185060 3.344810 0.145040 H 12.594779 16.264545 11.375517 0.114005 H 13.588719 17.336912 9.575682 0.120896 H 9.956903 18.052031 8.043011 0.099778 H 8.974622 17.027630 9.846360 0.113915 H 22.302456 17.362707 14.186000 0.094306 H 22.276224 19.211071 15.553453 0.147003 H 17.165145 9.118062 0.588813 0.145730 H 9.885493 15.403919 16.685380 0.089270 H 15.506638 13.185229 0.116005 0.105862 H 21.690355 20.130999 17.367349 0.095385 H 16.108541 13.714808 2.416770 0.098208 H 16.375243 12.209729 2.780604 0.115618 H 14.055080 13.918130 6.120140 0.148429 H 14.362591 15.884120 7.262614 0.093533 H 17.134547 16.962588 4.798387 0.087595 H 16.969860 14.995179 3.640095 0.145231 C 17.314543 23.578897 16.945512 0.564507 C 17.978530 24.317227 15.800930 -0.006492 C 19.349934 24.358245 15.675258 -0.111424 C 19.949650 25.077134 14.645626 -0.112463 C 11.870160 6.447796 13.744830 -0.034239 C 10.490594 6.406216 13.878587 -0.132401 C 17.188188 25.005151 14.885545 -0.124089 C 12.466378 7.257186 12.624328 0.573242 C 15.462927 20.169077 16.834077 0.126003 C 15.426491 18.960122 16.155800 -0.293871 C 16.057541 17.891895 16.733715 0.306617 C 9.430777 10.054945 0.329911 -0.273661 C 9.420576 11.296338 0.898863 0.108250 C 15.121895 16.194915 15.300878 -0.074676 C 15.696105 13.832011 15.764019 -0.072030 C 15.443975 11.462434 15.347105 0.328423 C 14.693419 10.349631 15.562944 -0.273509 C 14.887250 9.235993 14.767080 0.110360 C 16.510200 10.283369 13.610546 0.103504 C 16.404395 11.424871 14.373893 -0.272353 C 19.120238 11.534745 5.633974 0.565233 C 18.456251 10.799695 6.780666 -0.005885 C 17.084847 10.702370 6.870130 -0.110075 C 16.485131 10.063841 7.951437 -0.114404 C 17.277659 9.529961 8.951716 -0.032215 C 18.657225 9.634408 8.858385 -0.130167 C 19.246593 10.252265 7.786393 -0.125941 C 16.681441 8.846304 10.153070 0.572547 C 6.397949 10.018530 2.577771 0.124113 C 6.434383 8.899769 1.759233 -0.294586 C 5.803333 8.982352 0.547508 0.308547 C 5.143136 10.123438 0.223397 -0.273410 C 5.153338 11.156188 1.116811 0.107257 C 14.025938 14.990079 17.174534 -0.070879 C 13.451725 14.431038 14.832464 -0.071176 C 13.703851 13.068506 12.849483 0.327885 C 14.454407 12.803156 11.747436 -0.273213 C 14.260573 11.616957 11.064412 0.111240 C 12.637623 10.999263 12.497249 0.103985 C 12.743431 12.167438 13.219117 -0.273232 C 24.601493 25.201470 14.422229 0.564507 C 25.265480 24.466419 15.568920 -0.006492 C 26.636884 24.369095 15.658385 -0.111424 C 27.236600 23.730566 16.739691 -0.112463 C 19.157110 15.181162 0.163462 -0.034239 C 17.777544 15.285609 0.070130 -0.132401 C 24.475138 23.918990 16.574648 -0.124089 C 19.753328 14.497506 1.364816 0.573242 C 22.749877 23.685255 11.366025 0.126003 C 22.713441 22.566493 10.547487 -0.293871 C 23.344491 22.649076 9.335763 0.306617 C 16.717727 4.472236 9.011652 -0.273661 C 16.707526 5.504987 9.905066 0.108250 C 22.408845 20.641281 8.386280 -0.074676 C 22.983055 20.082240 6.044210 -0.072030 C 8.157025 18.719707 4.061228 0.328423 C 21.980369 18.454358 2.959181 -0.273508 C 7.600300 17.268159 2.276158 0.110360 C 9.223250 16.650465 3.708995 0.103504 C 9.117445 17.818640 4.430862 -0.272353 C 11.833288 9.912172 8.157258 0.565233 C 11.169301 10.650503 7.012676 -0.005885 C 9.797897 10.691520 6.887004 -0.110075 C 9.198181 11.410410 5.857372 -0.114404 C 9.990709 12.098997 4.956576 -0.032215 C 11.370275 12.057417 5.090333 -0.130167 C 11.959643 11.338426 6.097291 -0.125941 C 9.394491 12.908388 3.836073 0.572547 C 13.684899 6.502353 8.045823 0.124113 C 13.721333 5.293398 7.367545 -0.294586 C 13.090283 4.225171 7.945461 0.308547 C 12.430086 4.403744 9.118166 -0.273410 C 12.440288 5.645136 9.687117 0.107257 C 21.312888 21.846117 6.512624 -0.070879 C 20.738675 19.483212 6.975765 -0.071176 C 20.990801 17.113636 6.558850 0.327885 C 21.741357 16.000832 6.774690 -0.273213 C 21.547523 14.887195 5.978825 0.111240 C 19.924573 15.934571 4.822291 0.103985 C 20.030381 17.076072 5.585639 -0.273232 C 14.573916 14.855314 15.763668 0.068797 C 21.860866 20.506516 6.975413 0.068797 C 4.546331 2.131979 3.154280 0.564507 C 3.882344 2.867030 2.007589 -0.006492 C 2.510940 2.964354 1.918124 -0.111424 C 1.911224 3.602883 0.836818 -0.112463 C 9.990714 12.152287 17.413047 -0.034239 C 11.370280 12.047840 17.506379 -0.132401 C 4.672686 3.414459 1.001861 -0.124089 C 9.394496 12.835943 16.211693 0.573242 C 6.397947 3.648194 6.210484 0.126003 C 6.434383 4.766956 7.029022 -0.293871 C 5.803333 4.684373 8.240746 0.306617 C 12.430097 22.861213 8.564857 -0.273661 C 12.440298 21.828462 7.671443 0.108250 C 6.738979 6.692168 9.190229 -0.074675 C 6.164769 7.251209 11.532299 -0.072030 C 20.990799 8.613742 13.515281 0.328423 C 7.167455 8.879091 14.617328 -0.273508 C 21.547524 10.065290 15.300351 0.110360 C 19.924574 10.682984 13.867514 0.103504 C 20.030379 9.514809 13.145647 -0.272353 C 17.314536 17.421277 9.419251 0.565233 C 17.978523 16.682946 10.563833 -0.005885 C 19.349927 16.641929 10.689505 -0.110076 C 19.949643 15.923039 11.719137 -0.114404 C 19.157115 15.234452 12.619933 -0.032215 C 17.777549 15.276032 12.486176 -0.130167 C 17.188181 15.995023 11.479218 -0.125941 C 19.753333 14.425061 13.740436 0.572547 C 15.462925 20.831096 9.530686 0.124113 C 15.426491 22.040051 10.208964 -0.294586 C 16.057541 23.108278 9.631048 0.308547 C 16.717738 22.929705 8.458343 -0.273410 C 16.707536 21.688313 7.889392 0.107257 C 7.834936 5.487332 11.063885 -0.070879 C 8.409149 7.850237 10.600744 -0.071176 C 8.157023 10.219813 11.017659 0.327885 C 7.406467 11.332617 10.801819 -0.273213 C 7.600301 12.446254 11.597684 0.111240 C 9.223251 11.398878 12.754218 0.103985 C 9.117443 10.257377 11.990870 -0.273232 C 11.833281 3.754552 0.630997 0.564507 C 11.169294 3.016222 1.775579 -0.006492 C 9.797890 2.975204 1.901251 -0.111424 C 9.198174 2.256315 2.930883 -0.112463 C 17.277664 20.885653 3.831679 -0.034239 C 18.657230 20.927233 3.697922 -0.132401 C 11.959636 2.328298 2.690964 -0.124089 C 16.681446 20.076263 4.952181 0.573242 C 13.684897 7.164372 0.742432 0.126003 C 13.721333 8.373327 1.420709 -0.293871 C 13.090283 9.441554 0.842794 0.306617 C 19.717047 17.278504 17.246598 -0.273661 C 19.727248 16.037111 16.677646 0.108250 C 14.025929 11.138534 2.275631 -0.074675 C 13.451719 13.501438 1.812490 -0.072030 C 13.703849 15.871015 2.229404 0.328423 C 14.454405 16.983818 2.013565 -0.273509 C 14.260574 18.097456 2.809429 0.110360 C 12.637624 17.050080 3.965963 0.103503 C 12.743429 15.908578 3.202616 -0.272353 C 10.027586 15.798704 11.942535 0.565232 C 10.691573 16.533754 10.795843 -0.005885 C 12.062977 16.631079 10.706379 -0.110076 C 12.662693 17.269608 9.625072 -0.114404 C 11.870165 17.803488 8.624793 -0.032215 C 10.490599 17.699041 8.718124 -0.130167 C 9.901231 17.081184 9.790116 -0.125941 C 12.466383 18.487145 7.423439 0.572547 C 22.749875 17.314919 14.998738 0.124113 C 22.713441 18.433680 15.817276 -0.294586 C 23.344491 18.351097 17.029001 0.308547 C 24.004688 17.210011 17.353112 -0.273409 C 23.994486 16.177261 16.459698 0.107257 C 15.121886 12.343370 0.401975 -0.070879 C 15.696099 12.902411 2.744045 -0.071176 C 15.443973 14.264943 4.727026 0.327885 C 14.693417 14.530293 5.829073 -0.273213 C 14.887251 15.716492 6.512097 0.111240 C 16.510201 16.334186 5.079260 0.103985 C 16.404393 15.166011 4.357392 -0.273232 C 7.286958 6.826933 10.601096 0.068797 C 14.573908 12.478135 1.812841 0.068797 N 8.790839 12.355258 0.389495 -0.222207 N 15.775821 9.184342 13.794747 -0.236337 N 5.783077 11.132112 2.291625 -0.221061 N 13.372002 10.710845 11.420864 -0.238664 N 16.077789 5.480911 11.079880 -0.222207 N 8.488871 16.362046 2.632610 -0.236337 N 13.070027 6.704057 9.177750 -0.221061 N 20.658952 14.835544 5.006493 -0.238664 N 13.070035 21.852538 6.496629 -0.222207 N 20.658953 10.971403 14.943899 -0.236337 N 16.077797 20.629392 8.398759 -0.221061 N 8.488872 12.497905 12.570016 -0.238664 N 20.356985 14.978191 17.187014 -0.222207 N 13.372003 18.149107 3.781762 -0.236337 N 23.364747 16.201337 15.284884 -0.221061 N 15.775822 16.622604 6.155645 -0.238664 O 16.072556 23.529284 16.978205 -0.583151 O 10.747969 15.046254 0.241677 -0.581567 O 11.699208 7.921086 11.904921 -0.555727 O 13.704722 7.226612 12.432744 -0.603878 O 16.116273 16.635753 16.217142 -0.190777 O 15.147980 12.539319 16.109398 -0.193696 O 5.788325 11.543905 5.575269 -0.583841 O 18.399850 12.114185 4.801375 -0.581814 O 17.448611 8.467219 11.055624 -0.555890 O 15.443097 8.659304 10.204745 -0.603406 O 13.031561 16.006661 17.195450 -0.192699 O 13.999848 14.208910 13.512996 -0.192841 O 23.359506 25.210629 14.363523 -0.583151 O 18.034919 6.462983 13.589629 -0.581567 O 18.986158 14.118420 2.267370 -0.555727 O 6.417772 14.310506 1.416491 -0.603878 O 23.403223 21.657863 8.407196 -0.190777 O 22.434930 19.860111 4.724741 -0.193696 O 13.075275 9.862559 8.189950 -0.583841 O 11.112900 9.395053 9.029931 -0.581814 O 10.161661 13.572288 3.116667 -0.555889 O 8.156147 12.877813 3.644489 -0.603406 O 20.318511 22.286954 7.428887 -0.192699 O 21.286798 18.190520 7.321143 -0.192841 O 5.788318 2.122820 3.212986 -0.583151 O 11.112905 20.870466 3.986880 -0.581567 O 10.161666 13.215029 15.309139 -0.555727 O 22.730052 13.022943 16.160018 -0.603878 O 5.744601 5.675586 9.169313 -0.190777 O 6.712894 7.473338 12.851768 -0.193696 O 16.072549 17.470890 9.386559 -0.583841 O 18.034924 17.938396 8.546578 -0.581814 O 18.986163 13.761161 14.459842 -0.555889 O 20.991677 14.455636 13.932020 -0.603406 O 8.829313 5.046495 10.147622 -0.192699 O 7.861026 9.142929 10.255366 -0.192841 O 13.075268 3.804165 0.598304 -0.583151 O 18.399855 12.287195 17.334832 -0.581567 O 17.448616 19.412363 5.671588 -0.555727 O 15.443102 20.106837 5.143765 -0.603878 O 13.031551 10.697696 1.359367 -0.190777 O 13.999844 14.794130 1.467111 -0.193696 O 23.359499 15.789544 12.001240 -0.583841 O 10.747974 15.219264 12.775134 -0.581814 O 11.699213 18.866230 6.520885 -0.555890 O 13.704727 18.674145 7.371764 -0.603406 O 16.116263 11.326788 0.381059 -0.192699 O 15.147976 13.124539 4.063513 -0.192841 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 Cd 8.770874 14.388090 1.480294 0.875366 174.637905 0.43650115E+04 0.16642087E+06 24.927593 21.576872 0.891527 1.979712 0.998190 79.543541 214.794857 0.401662 0.399966 -1.179958 -0.029157 -0.000135 -0.004955 0.029575 0.015726 0.039495 -0.100503 0.229306 -0.011904 -0.176496 0.046993 0.129503 29.032763 23.885128 1.253176 -4.591008 33.779894 2.046993 29.433265 0.000004 2 Cd 5.803045 12.968056 3.688606 0.875867 174.672103 0.43653450E+04 0.16641647E+06 24.916314 21.566017 0.901284 1.982472 0.998178 79.505666 214.596028 0.402139 0.399533 -1.180421 0.028740 -0.004437 0.002156 0.029160 -0.042830 0.002762 -0.106409 0.214264 -0.052499 -0.175709 0.046423 0.129287 29.020699 23.876535 3.656889 -3.045758 31.714809 2.987494 31.470754 0.000004 3 Cd 16.057824 7.316855 12.476861 0.875366 174.637942 0.43650115E+04 0.16642087E+06 24.927597 21.576873 0.891527 1.979712 0.998190 79.543545 214.794874 0.401662 0.399966 -1.179958 -0.029157 -0.004565 0.001933 0.029575 0.042460 -0.002079 -0.106934 0.215204 -0.054212 -0.176496 0.046993 0.129504 29.032769 23.885132 -3.657181 3.045144 31.727183 2.983113 31.485993 0.000004 4 Cd 13.089995 8.736889 10.268548 0.875867 174.672094 0.43653445E+04 0.16641644E+06 24.916313 21.566015 0.901284 1.982472 0.998178 79.505660 214.596008 0.402139 0.399533 -1.180421 0.028740 0.000120 -0.004932 0.029160 -0.015258 -0.040116 -0.100305 0.227650 -0.012340 -0.175709 0.046423 0.129286 29.020699 23.876530 -1.253857 4.591006 33.768469 2.050958 29.417098 0.000004 5 Cd 13.090000 20.016594 5.099648 0.875366 174.637965 0.43650123E+04 0.16642090E+06 24.927597 21.576873 0.891528 1.979712 0.998190 79.543546 214.794870 0.401662 0.399966 -1.179958 0.029157 0.004564 -0.001934 0.029575 0.042460 -0.002080 -0.106934 0.215204 -0.054212 -0.176496 0.046992 0.129504 29.032770 23.885132 -3.657180 3.045143 31.727184 2.983115 31.485992 0.000004 6 Cd 16.057829 18.596560 7.307961 0.875867 174.672104 0.43653449E+04 0.16641646E+06 24.916313 21.566016 0.901284 1.982472 0.998178 79.505662 214.596012 0.402139 0.399533 -1.180421 -0.028740 -0.000120 0.004932 0.029160 -0.015258 -0.040116 -0.100305 0.227650 -0.012340 -0.175709 0.046423 0.129286 29.020699 23.876530 -1.253856 4.591005 33.768469 2.050959 29.417097 0.000004 7 Cd 20.376950 12.945359 16.096215 0.875366 174.637914 0.43650118E+04 0.16642088E+06 24.927593 21.576872 0.891528 1.979712 0.998190 79.543542 214.794858 0.401662 0.399966 -1.179958 0.029157 0.000135 0.004955 0.029575 0.015726 0.039495 -0.100503 0.229306 -0.011904 -0.176496 0.046993 0.129504 29.032763 23.885129 1.253176 -4.591009 33.779894 2.046993 29.433265 0.000004 8 Cd 8.770879 14.365393 13.887903 0.875867 174.672093 0.43653446E+04 0.16641645E+06 24.916312 21.566015 0.901284 1.982472 0.998178 79.505658 214.595998 0.402139 0.399533 -1.180421 -0.028740 0.004437 -0.002156 0.029160 -0.042830 0.002762 -0.106409 0.214264 -0.052499 -0.175709 0.046423 0.129287 29.020697 23.876534 3.656890 -3.045759 31.714807 2.987495 31.470751 0.000004 9 H 19.881736 23.901511 16.286393 0.114572 1.095425 0.77795747E+01 0.75647328E+02 1.733565 1.613502 -1.024704 2.391386 0.997829 3.471048 9.590024 0.501942 1.254915 -0.714243 0.023862 -0.016338 0.024626 0.037984 -0.004754 0.003706 -0.007141 0.019099 -0.017396 -0.013414 -0.001586 0.015000 1.791070 1.759783 -0.243363 0.329394 1.632464 -0.467020 1.980962 -0.000002 10 H 20.875676 25.094145 14.563895 0.120681 1.046865 0.72546018E+01 0.70016701E+02 1.735904 1.595838 -1.316692 2.256650 0.994397 3.670434 10.437938 0.482084 1.316422 -0.698739 0.039099 -0.000140 -0.001250 0.039119 -0.001768 0.000721 -0.007261 0.010778 -0.001189 -0.010504 0.003587 0.006917 1.808057 2.512627 0.059410 -0.141932 1.415527 -0.099418 1.496018 -0.000002 11 H 9.956898 6.874006 13.277295 0.101479 1.049410 0.72824707E+01 0.70638697E+02 1.766492 1.618405 -1.227638 2.286789 0.994384 3.812585 11.014186 0.468183 1.348735 -0.691707 -0.020529 0.017702 -0.020169 0.033787 -0.004569 0.004403 -0.005783 0.012176 -0.000991 -0.009730 -0.001448 0.011178 1.855913 1.905202 -0.283968 0.404005 1.680571 -0.428119 1.981966 -0.000002 12 H 16.261579 24.976197 14.957609 0.113829 1.084629 0.78167473E+01 0.76109560E+02 1.720216 1.615971 -1.049116 2.377878 0.997657 3.500636 9.682393 0.502135 1.252774 -0.714453 -0.037504 -0.000524 0.003237 0.037647 -0.001973 0.002969 -0.004872 0.026512 -0.018664 -0.013435 -0.003569 0.017004 1.760492 2.310585 0.022460 -0.114517 1.425996 -0.153575 1.544894 -0.000002 13 H 15.015509 20.888722 16.453370 0.093334 1.205166 0.87568047E+01 0.87190046E+02 1.819013 1.691108 -0.935027 2.434085 0.998300 3.444630 9.446444 0.502293 1.224695 -0.722864 -0.023674 0.037054 -0.019626 0.048152 -0.009262 0.013455 -0.000658 -0.008619 0.015766 -0.018484 0.002151 0.016333 1.865208 1.647958 -0.415828 0.167469 2.379159 -0.292973 1.568505 -0.000001 14 H 14.989274 18.877603 15.339019 0.146729 0.946640 0.67689560E+01 0.62517302E+02 1.482833 1.438518 -0.827050 2.503417 0.999713 2.985931 7.613339 0.578479 1.146410 -0.742874 -0.014570 0.001386 -0.031941 0.035134 -0.008862 0.012699 0.001686 -0.011608 0.022208 -0.019734 0.004831 0.014903 1.476117 1.299454 0.057877 0.253935 1.400384 0.118068 1.728515 -0.000002 15 H 9.878196 9.347663 0.736456 0.145872 1.067237 0.80758172E+01 0.79082434E+02 1.705006 1.650424 -0.978760 2.434576 0.998431 3.277407 9.018719 0.494512 1.264841 -0.714484 0.016727 -0.025215 0.018215 0.035318 -0.005198 0.012796 -0.004681 -0.021153 0.016447 -0.020036 0.003234 0.016801 1.701408 1.776713 -0.307350 0.175322 1.853659 -0.118349 1.473852 -0.000002 16 H 9.885484 11.411880 1.696133 0.089122 1.122903 0.81356370E+01 0.80800768E+02 1.831153 1.700868 -1.132153 2.337094 0.995527 3.727954 10.753692 0.462489 1.333462 -0.696509 0.023974 0.002027 0.038816 0.045668 -0.005095 0.012383 -0.004203 -0.012555 0.015479 -0.016356 0.000716 0.015640 1.893973 1.760029 0.115659 0.484351 1.595901 0.363482 2.325989 -0.000001 17 H 15.506645 16.105797 14.416253 0.106784 1.071084 0.79618643E+01 0.78314084E+02 1.756616 1.667285 -0.929961 2.434266 0.997516 3.571027 10.109337 0.475604 1.309290 -0.702697 0.014882 -0.004811 -0.033855 0.037293 0.000009 -0.002212 -0.002286 0.011214 0.016810 -0.008782 0.001697 0.007086 1.808495 1.621186 -0.035811 -0.382558 1.554636 0.252323 2.249662 -0.000002 18 H 14.403402 16.845519 15.254652 0.096515 1.195309 0.96694470E+01 0.98901303E+02 1.820204 1.781341 -1.022096 2.374524 0.997500 3.658153 10.238032 0.486611 1.230619 -0.720472 -0.027289 0.021705 -0.005888 0.035362 -0.006459 0.012669 0.001648 0.003592 -0.011777 -0.015143 0.000663 0.014480 1.838299 1.879403 -0.267975 -0.027031 2.088907 0.169867 1.546586 -0.000002 19 H 16.108546 13.792698 14.889061 0.098295 0.997093 0.76262916E+01 0.75427546E+02 1.763482 1.697251 -1.381629 2.208200 0.992578 4.065573 12.171121 0.437199 1.416478 -0.677887 0.018988 -0.001017 -0.028318 0.034110 0.001932 -0.009158 -0.001157 -0.015026 0.009451 -0.014051 0.004844 0.009206 1.821340 1.702625 -0.082356 -0.336719 1.722948 0.164993 2.038447 -0.000002 20 H 16.375249 14.086159 16.409429 0.116539 1.115719 0.85345017E+01 0.85703973E+02 1.829015 1.746546 -1.057473 2.382547 0.995783 3.652462 10.562648 0.455061 1.340335 -0.696252 0.028732 0.006924 0.023976 0.038057 0.003743 0.005539 -0.000783 0.009310 0.014662 -0.008976 -0.000458 0.009434 1.880913 2.029293 0.120475 0.409796 1.757027 0.219767 1.856418 -0.000002 21 H 14.055082 10.338804 16.240694 0.148418 0.941842 0.66469789E+01 0.62239304E+02 1.586361 1.508387 -0.883601 2.483343 0.999253 3.198597 8.716846 0.509605 1.283608 -0.709097 -0.021773 -0.002297 0.025528 0.033631 0.006618 -0.010999 0.003120 -0.005559 -0.000799 -0.015250 0.004824 0.010426 1.612170 1.689345 -0.002399 -0.443919 1.384280 0.017985 1.762884 -0.000002 22 H 14.362590 8.483578 14.925971 0.093227 1.137438 0.80963025E+01 0.79668760E+02 1.795512 1.658386 -0.990176 2.408291 0.997162 3.547152 9.920526 0.488640 1.273843 -0.710215 -0.026403 -0.037994 0.010191 0.047377 0.007722 -0.013093 0.001340 -0.004815 -0.006511 -0.016890 0.003132 0.013758 1.862247 1.764379 0.551408 -0.069873 2.370100 -0.066284 1.452262 -0.000002 23 H 17.134546 10.278182 12.922249 0.087005 1.117637 0.81226603E+01 0.80388013E+02 1.805284 1.685047 -0.992653 2.399368 0.997112 3.659359 10.430185 0.472124 1.310862 -0.701682 0.032116 0.003591 -0.034858 0.047533 0.010349 -0.015004 -0.003294 -0.001152 -0.003670 -0.017109 -0.002625 0.019734 1.867665 2.104718 -0.090935 -0.536458 1.497289 0.184856 2.000990 -0.000001 24 H 16.969862 12.148389 14.231699 0.145040 0.923109 0.65151527E+01 0.61847109E+02 1.669486 1.570702 -1.177797 2.334498 0.996311 3.610396 10.531397 0.454378 1.420019 -0.678596 0.023636 0.021765 -0.001431 0.032163 0.003902 -0.007893 0.004254 -0.003768 0.015114 -0.011655 0.001786 0.009869 1.727168 1.818077 0.349484 -0.108374 2.021355 0.038575 1.342072 -0.000002 25 H 16.553045 11.068904 6.200992 0.114005 1.096020 0.77852081E+01 0.75733101E+02 1.736144 1.615598 -1.036000 2.386982 0.997742 3.473090 9.604792 0.500798 1.257267 -0.713746 -0.024156 0.015763 -0.025424 0.038450 -0.001154 0.005737 -0.004798 0.023702 -0.003749 -0.013208 -0.001644 0.014852 1.793897 1.762432 -0.199348 0.359179 1.570565 -0.439038 2.048695 -0.000002 26 H 15.559105 9.996537 8.000827 0.120896 1.045354 0.72434800E+01 0.69882360E+02 1.734196 1.594629 -1.316113 2.257056 0.994459 3.668480 10.430274 0.482261 1.316447 -0.698737 -0.039198 -0.001168 0.000226 0.039216 0.000159 0.001838 -0.006474 0.011948 0.003508 -0.010305 0.003605 0.006699 1.806105 2.508658 0.104213 -0.112674 1.406170 -0.095518 1.503487 -0.000002 27 H 19.190921 9.281418 9.533498 0.099778 1.054462 0.73228476E+01 0.71111508E+02 1.770182 1.621373 -1.225442 2.286467 0.994425 3.820536 11.034795 0.468521 1.346223 -0.692196 0.020851 -0.011523 0.024816 0.034400 -0.002123 0.006072 -0.005877 0.012177 -0.001166 -0.009795 -0.001516 0.011311 1.860000 1.909396 -0.250699 0.427719 1.609933 -0.396008 2.060670 -0.000002 28 H 20.173202 10.305819 7.730149 0.113915 1.081737 0.77928973E+01 0.75830024E+02 1.718483 1.614576 -1.052349 2.377409 0.997670 3.496530 9.672448 0.501782 1.254438 -0.714116 0.037689 0.002376 -0.001782 0.037805 -0.001868 0.003112 -0.004657 0.026190 -0.017547 -0.013144 -0.003549 0.016693 1.758619 2.307431 0.094669 -0.067759 1.407313 -0.145355 1.561114 -0.000002 29 H 6.845368 9.970742 3.390509 0.094306 1.199582 0.87092833E+01 0.86608733E+02 1.814434 1.687357 -0.935749 2.434623 0.998235 3.437066 9.423282 0.502416 1.225923 -0.722601 0.023852 -0.003034 0.041663 0.048104 -0.008256 0.013800 -0.001600 -0.011050 0.008646 -0.018296 0.002303 0.015993 1.860325 1.644076 0.020068 0.445619 1.483856 0.113507 2.453041 -0.000001 30 H 6.871600 8.122378 2.023056 0.147003 0.943932 0.67447944E+01 0.62242589E+02 1.480638 1.436480 -0.826975 2.503949 0.999710 2.981249 7.599892 0.578529 1.147260 -0.742687 0.014670 -0.028415 0.014430 0.035084 -0.007823 0.013077 -0.001006 -0.017111 0.005261 -0.019424 0.004638 0.014786 1.473938 1.297663 -0.254424 0.052545 1.758254 -0.046264 1.365895 -0.000002 31 H 11.982679 18.215387 16.987696 0.145730 1.068625 0.80894762E+01 0.79254946E+02 1.707115 1.652341 -0.982609 2.433181 0.998345 3.278736 9.026548 0.493958 1.265640 -0.714323 -0.016536 0.005786 -0.030373 0.035063 -0.009578 0.010176 -0.002205 -0.015548 0.032926 -0.020118 0.003175 0.016943 1.703516 1.778900 -0.032019 0.353267 1.451375 0.065915 1.880271 -0.000002 32 H 4.688431 11.929530 0.891129 0.089271 1.122187 0.81317544E+01 0.80775845E+02 1.832719 1.702294 -1.136628 2.335506 0.995462 3.729275 10.768543 0.461416 1.336338 -0.695934 -0.023767 0.036173 -0.013978 0.045483 -0.009263 0.009929 -0.003363 -0.010359 0.021266 -0.016418 0.000590 0.015828 1.895603 1.761489 -0.489146 0.095828 2.477011 -0.037235 1.448310 -0.000001 33 H 13.641186 14.148220 17.460504 0.105862 1.075189 0.79947152E+01 0.78687614E+02 1.758124 1.668296 -0.920647 2.437442 0.997656 3.574314 10.109044 0.476681 1.305493 -0.703480 -0.014955 -0.033199 0.009696 0.037681 0.002039 -0.000969 -0.006841 0.001223 -0.012947 -0.008835 0.001646 0.007190 1.810210 1.622445 0.364382 -0.126404 2.323849 -0.097322 1.484336 -0.000002 34 H 7.457469 7.202450 0.209160 0.095385 1.204155 0.97595899E+01 0.10005598E+03 1.829169 1.789578 -1.035569 2.367877 0.997441 3.670859 10.285837 0.485505 1.230554 -0.720476 0.027532 0.003892 0.022067 0.035498 -0.008792 0.011168 0.002607 0.005740 -0.004775 -0.015114 0.000654 0.014459 1.847497 1.889310 0.137028 0.235149 1.776448 0.318869 1.876732 -0.000002 35 H 13.039283 13.618641 15.159739 0.098208 0.997194 0.76323495E+01 0.75556662E+02 1.768794 1.702039 -1.406551 2.198130 0.992244 4.077997 12.242580 0.434690 1.423350 -0.676582 -0.019232 -0.025930 0.010944 0.034088 0.007357 -0.005254 0.000596 -0.012074 0.018616 -0.013875 0.005203 0.008673 1.827004 1.707726 0.342344 -0.065161 2.115852 -0.011028 1.657436 -0.000002 36 H 12.772581 15.123720 14.795905 0.115618 1.119511 0.85671884E+01 0.86085538E+02 1.830331 1.747569 -1.046857 2.385975 0.995870 3.657303 10.568318 0.455987 1.336785 -0.696948 -0.029265 0.024866 -0.003572 0.038569 -0.006618 -0.001128 -0.005013 -0.000016 -0.013161 -0.008964 -0.000455 0.009419 1.882364 2.030827 -0.423812 0.060470 2.007126 0.106699 1.609139 -0.000002 37 H 15.092744 13.415319 11.456369 0.148429 0.943033 0.66596830E+01 0.62413053E+02 1.590592 1.512119 -0.893938 2.479126 0.999127 3.202224 8.742005 0.507615 1.287508 -0.708276 0.021554 0.022165 -0.012644 0.033403 0.007098 -0.010639 0.003184 -0.005181 -0.000054 -0.015158 0.004733 0.010425 1.616569 1.694190 0.406783 -0.182909 1.716100 -0.131809 1.439417 -0.000002 38 H 14.785233 11.449329 10.313895 0.093534 1.135134 0.80763050E+01 0.79424115E+02 1.793342 1.656554 -0.988441 2.409474 0.997287 3.543114 9.906758 0.488806 1.274177 -0.710157 0.026482 -0.006626 -0.038601 0.047278 0.008761 -0.012264 0.002990 -0.001172 0.005101 -0.016779 0.003148 0.013631 1.859874 1.762189 -0.164954 -0.529706 1.558397 0.302491 2.259036 -0.000002 39 H 12.013277 10.370861 12.778122 0.087595 1.115563 0.81039173E+01 0.80154250E+02 1.802890 1.682980 -0.990235 2.400826 0.997180 3.655326 10.414722 0.472477 1.310672 -0.701725 -0.032167 -0.029962 0.017440 0.047292 0.009298 -0.015587 -0.001281 0.003224 0.010647 -0.017057 -0.002646 0.019703 1.865113 2.101656 0.524707 -0.139541 2.050901 -0.068833 1.442783 -0.000001 40 H 12.177964 12.338270 13.936414 0.145231 0.921827 0.65032973E+01 0.61696883E+02 1.666959 1.568519 -1.179929 2.333744 0.996351 3.605600 10.508865 0.455092 1.418656 -0.678864 -0.023663 0.007599 0.020466 0.032196 0.005412 -0.006755 0.000545 -0.011514 -0.008780 -0.011467 0.001713 0.009754 1.724462 1.815077 -0.046160 -0.361839 1.486180 0.281093 1.872130 -0.000002 41 H 27.168686 24.735628 14.989247 0.114572 1.095425 0.77795796E+01 0.75647387E+02 1.733565 1.613502 -1.024704 2.391386 0.997829 3.471049 9.590027 0.501942 1.254915 -0.714243 0.023862 0.015627 -0.025084 0.037984 0.001399 -0.005863 -0.005004 0.023786 -0.003334 -0.013414 -0.001586 0.015000 1.791070 1.759783 0.198724 -0.358099 1.568342 -0.437778 2.045085 -0.000002 42 H 13.588726 23.663261 16.789081 0.120681 1.046864 0.72545950E+01 0.70016618E+02 1.735903 1.595837 -1.316692 2.256650 0.994397 3.670432 10.437931 0.482084 1.316422 -0.698739 0.039099 -0.001195 0.000391 0.039119 -0.000078 -0.001907 -0.006571 0.012291 0.003352 -0.010504 0.003587 0.006917 1.808056 2.512625 -0.104486 0.112946 1.407094 -0.095573 1.504449 -0.000002 43 H 17.243848 14.932619 0.745244 0.101479 1.049411 0.72824790E+01 0.70638794E+02 1.766493 1.618405 -1.227638 2.286789 0.994384 3.812586 11.014188 0.468183 1.348735 -0.691707 -0.020529 -0.011005 0.024475 0.033787 0.002110 -0.005984 -0.005903 0.011913 -0.001780 -0.009730 -0.001448 0.011178 1.855914 1.905202 0.249761 -0.426002 1.606828 -0.394489 2.055710 -0.000002 44 H 23.548529 23.972544 16.518403 0.113829 1.084629 0.78167457E+01 0.76109544E+02 1.720216 1.615972 -1.049116 2.377878 0.997657 3.500636 9.682394 0.502135 1.252774 -0.714453 -0.037504 0.002728 -0.001819 0.037647 0.001883 -0.003027 -0.004676 0.026942 -0.017375 -0.013435 -0.003569 0.017004 1.760492 2.310586 -0.094875 0.067951 1.408467 -0.145581 1.562423 -0.000002 45 H 22.302459 23.637466 12.178763 0.093334 1.205166 0.87568063E+01 0.87190065E+02 1.819013 1.691108 -0.935027 2.434085 0.998300 3.444630 9.446444 0.502293 1.224695 -0.722864 -0.023674 -0.002482 0.041857 0.048152 0.008399 -0.014010 -0.001781 -0.011080 0.008382 -0.018484 0.002151 0.016333 1.865207 1.647958 -0.020165 -0.447831 1.486863 0.113946 2.460801 -0.000001 46 H 22.276224 21.789102 10.811311 0.146729 0.946639 0.67689518E+01 0.62517250E+02 1.482832 1.438517 -0.827050 2.503417 0.999713 2.985931 7.613337 0.578479 1.146409 -0.742874 -0.014570 -0.028486 0.014514 0.035134 0.007877 -0.013333 -0.000896 -0.017268 0.005227 -0.019734 0.004831 0.014903 1.476117 1.299453 0.255058 -0.052705 1.761167 -0.046464 1.367729 -0.000002 47 H 17.165146 4.548663 8.199441 0.145872 1.067237 0.80758228E+01 0.79082503E+02 1.705006 1.650425 -0.978760 2.434576 0.998431 3.277407 9.018720 0.494512 1.264841 -0.714484 0.016727 0.006111 -0.030500 0.035318 0.009486 -0.010039 -0.002181 -0.015671 0.032894 -0.020036 0.003234 0.016801 1.701409 1.776713 0.031990 -0.352390 1.449883 0.065788 1.877630 -0.000002 48 H 17.172434 6.278328 9.679384 0.089122 1.122903 0.81356333E+01 0.80800722E+02 1.831152 1.700867 -1.132153 2.337094 0.995527 3.727954 10.753691 0.462489 1.333462 -0.696510 0.023974 0.036158 -0.014262 0.045668 0.009152 -0.009773 -0.003308 -0.010592 0.021368 -0.016356 0.000716 0.015640 1.893972 1.760029 0.488678 -0.095737 2.474738 -0.037300 1.447150 -0.000001 49 H 22.793595 19.799422 8.672250 0.106784 1.071085 0.79618703E+01 0.78314158E+02 1.756617 1.667285 -0.929961 2.434266 0.997516 3.571027 10.109338 0.475603 1.309290 -0.702697 0.014882 -0.032799 0.009670 0.037293 -0.002009 0.000926 -0.006789 0.001340 -0.012810 -0.008782 0.001697 0.007086 1.808495 1.621186 -0.362932 0.126151 2.320520 -0.096948 1.483780 -0.000002 50 H 21.690352 20.869174 8.997415 0.096515 1.195308 0.96694419E+01 0.98901237E+02 1.820203 1.781340 -1.022096 2.374524 0.997500 3.658153 10.238031 0.486611 1.230619 -0.720473 -0.027289 0.003649 0.022191 0.035362 0.008847 -0.011133 0.002626 0.005735 -0.005347 -0.015143 0.000663 0.014480 1.838298 1.879403 -0.135784 -0.232602 1.768211 0.316115 1.867280 -0.000002 51 H 8.821596 19.269842 6.371485 0.098295 0.997093 0.76263002E+01 0.75427649E+02 1.763482 1.697252 -1.381629 2.208200 0.992578 4.065573 12.171120 0.437199 1.416478 -0.677887 0.018988 -0.026187 0.010825 0.034110 -0.007531 0.005557 0.000294 -0.011845 0.018994 -0.014051 0.004844 0.009206 1.821341 1.702625 -0.340536 0.064782 2.108708 -0.010927 1.652688 -0.000002 52 H 23.662199 20.774921 6.007651 0.116540 1.115719 0.85344956E+01 0.85703894E+02 1.829014 1.746545 -1.057473 2.382547 0.995783 3.652462 10.562646 0.455062 1.340334 -0.696253 0.028732 0.024688 -0.003648 0.038057 0.006593 0.001108 -0.005038 -0.000022 -0.013331 -0.008976 -0.000458 0.009434 1.880911 2.029293 0.422842 -0.060420 2.005238 0.106573 1.608204 -0.000002 53 H 21.342032 19.066520 2.668114 0.148418 0.941842 0.66469780E+01 0.62239300E+02 1.586361 1.508387 -0.883601 2.483343 0.999253 3.198597 8.716849 0.509604 1.283609 -0.709097 -0.021773 0.022274 -0.012683 0.033631 -0.007261 0.010585 0.003246 -0.005283 0.000030 -0.015250 0.004824 0.010426 1.612171 1.689346 -0.404898 0.182011 1.711283 -0.131139 1.435883 -0.000002 54 H 7.075640 17.100530 1.525641 0.093227 1.137438 0.80963041E+01 0.79668783E+02 1.795513 1.658387 -0.990176 2.408291 0.997162 3.547152 9.920528 0.488640 1.273843 -0.710215 -0.026403 -0.006492 -0.038798 0.047377 -0.008709 0.012459 0.003016 -0.001139 0.004519 -0.016890 0.003132 0.013758 1.862248 1.764379 0.165219 0.530693 1.560234 0.303045 2.262130 -0.000002 55 H 9.847596 16.022063 3.989868 0.087005 1.117637 0.81226554E+01 0.80387954E+02 1.805283 1.685047 -0.992653 2.399368 0.997112 3.659359 10.430185 0.472124 1.310862 -0.701682 0.032116 -0.030225 0.017731 0.047533 -0.009357 0.015642 -0.001250 0.003331 0.009780 -0.017109 -0.002625 0.019734 1.867665 2.104718 -0.525831 0.139853 2.053845 -0.068954 1.444433 -0.000001 56 H 9.682912 17.989471 5.148159 0.145040 0.923109 0.65151547E+01 0.61847134E+02 1.669486 1.570703 -1.177797 2.334498 0.996311 3.610396 10.531399 0.454377 1.420020 -0.678596 0.023636 0.007729 0.020397 0.032163 -0.005563 0.006825 0.000648 -0.011676 -0.008612 -0.011655 0.001786 0.009869 1.727169 1.818078 0.046405 0.362947 1.488147 0.281737 1.875282 -0.000002 57 H 9.266095 10.234786 7.498139 0.114005 1.096019 0.77851997E+01 0.75733006E+02 1.736144 1.615598 -1.036000 2.386982 0.997742 3.473089 9.604792 0.500798 1.257268 -0.713745 -0.024156 -0.016592 0.024891 0.038450 0.004740 -0.003431 -0.006912 0.019065 -0.017659 -0.013208 -0.001644 0.014852 1.793897 1.762432 0.244086 -0.330411 1.634884 -0.468369 1.984375 -0.000002 58 H 8.272155 11.427421 5.775641 0.120896 1.045355 0.72434855E+01 0.69882423E+02 1.734196 1.594629 -1.316113 2.257056 0.994459 3.668481 10.430276 0.482262 1.316446 -0.698737 -0.039198 -0.000279 -0.001157 0.039216 0.001738 -0.000618 -0.007162 0.010439 -0.001020 -0.010305 0.003605 0.006699 1.806105 2.508658 -0.059276 0.141571 1.414612 -0.099368 1.495046 -0.000002 59 H 11.903971 12.525208 4.489040 0.099778 1.054463 0.73228549E+01 0.71111595E+02 1.770183 1.621373 -1.225442 2.286467 0.994425 3.820536 11.034795 0.468521 1.346223 -0.692196 0.020851 0.017797 -0.020781 0.034400 0.004644 -0.004451 -0.005932 0.012056 -0.001528 -0.009795 -0.001516 0.011311 1.860001 1.909396 0.285141 -0.405572 1.684066 -0.429815 1.986540 -0.000002 60 H 12.886252 11.309472 6.169355 0.113915 1.081737 0.77928975E+01 0.75830028E+02 1.718483 1.614576 -1.052350 2.377409 0.997670 3.496530 9.672449 0.501781 1.254438 -0.714115 0.037689 -0.000636 0.002902 0.037805 0.002057 -0.002991 -0.004685 0.026129 -0.017731 -0.013144 -0.003549 0.016693 1.758620 2.307431 -0.022371 0.114251 1.424885 -0.153369 1.543543 -0.000002 61 H 14.132318 7.221998 7.665116 0.094306 1.199580 0.87092668E+01 0.86608537E+02 1.814433 1.687357 -0.935757 2.434620 0.998234 3.437063 9.423275 0.502416 1.225924 -0.722601 0.023852 0.036649 -0.020047 0.048104 0.009130 -0.013237 -0.000595 -0.008847 0.015257 -0.018296 0.002303 0.015993 1.860323 1.644076 0.413774 -0.166640 2.371883 -0.291466 1.565011 -0.000001 62 H 14.158550 5.210879 6.550765 0.147003 0.943933 0.67447952E+01 0.62242603E+02 1.480639 1.436481 -0.826976 2.503948 0.999710 2.981249 7.599894 0.578529 1.147261 -0.742687 0.014670 0.001339 -0.031841 0.035084 0.008652 -0.012544 0.001577 -0.011446 0.022254 -0.019424 0.004638 0.014786 1.473938 1.297664 -0.057758 -0.253292 1.398515 0.117790 1.725636 -0.000002 63 H 19.269629 23.014387 9.524710 0.145730 1.068625 0.80894756E+01 0.79254936E+02 1.707115 1.652341 -0.982608 2.433182 0.998345 3.278735 9.026544 0.493958 1.265640 -0.714323 -0.016536 -0.025234 0.017867 0.035063 0.005285 -0.012937 -0.004726 -0.021076 0.016342 -0.020118 0.003175 0.016943 1.703515 1.778900 0.308137 -0.175713 1.856200 -0.118699 1.475447 -0.000002 64 H 11.975381 5.760678 10.484388 0.089271 1.122188 0.81317621E+01 0.80775942E+02 1.832720 1.702295 -1.136629 2.335506 0.995462 3.729276 10.768548 0.461416 1.336338 -0.695934 -0.023767 0.002291 0.038712 0.045483 0.005190 -0.012548 -0.004264 -0.012334 0.015340 -0.016418 0.000590 0.015828 1.895604 1.761490 -0.115770 -0.484813 1.597302 0.363945 2.328021 -0.000001 65 H 20.928136 21.756998 5.627998 0.105862 1.075189 0.79947148E+01 0.78687616E+02 1.758125 1.668297 -0.920647 2.437442 0.997656 3.574314 10.109047 0.476681 1.305494 -0.703480 -0.014955 -0.004954 -0.034230 0.037681 -0.000036 0.002257 -0.002272 0.011241 0.017106 -0.008835 0.001646 0.007190 1.810211 1.622446 0.036183 0.383984 1.555388 0.253124 2.252799 -0.000002 66 H 14.744419 3.178794 6.466398 0.095385 1.204154 0.97595876E+01 0.10005595E+03 1.829169 1.789578 -1.035569 2.367877 0.997441 3.670859 10.285838 0.485505 1.230554 -0.720476 0.027532 0.021693 -0.005615 0.035498 0.006514 -0.012633 0.001527 0.003372 -0.011879 -0.015114 0.000654 0.014459 1.847497 1.889311 0.270808 0.027106 2.100228 0.171214 1.552953 -0.000002 67 H 20.326233 19.443899 6.100806 0.098208 0.997196 0.76323670E+01 0.75556865E+02 1.768794 1.702039 -1.406551 2.198130 0.992244 4.077999 12.242581 0.434691 1.423348 -0.676582 -0.019232 -0.000801 -0.028134 0.034088 -0.001728 0.008873 -0.000844 -0.015232 0.009143 -0.013875 0.005203 0.008673 1.827005 1.707727 0.082761 0.338520 1.728033 0.165833 2.045256 -0.000002 68 H 20.059531 19.737361 7.621174 0.115618 1.119512 0.85671916E+01 0.86085576E+02 1.830331 1.747569 -1.046857 2.385975 0.995870 3.657304 10.568320 0.455987 1.336784 -0.696948 -0.029265 0.007068 0.024107 0.038569 -0.003772 -0.005553 -0.000800 0.009223 0.014557 -0.008964 -0.000455 0.009419 1.882364 2.030827 -0.120832 -0.410698 1.758221 0.220209 1.858044 -0.000002 69 H 7.805794 15.990006 7.452440 0.148429 0.943032 0.66596784E+01 0.62413006E+02 1.590592 1.512119 -0.893939 2.479126 0.999127 3.202224 8.742008 0.507615 1.287509 -0.708275 0.021554 -0.002307 0.025413 0.033403 -0.006735 0.010873 0.003076 -0.005418 -0.000765 -0.015158 0.004733 0.010425 1.616570 1.694191 0.002365 0.446007 1.387531 0.018031 1.767987 -0.000002 70 H 7.498283 14.134780 6.137717 0.093533 1.135134 0.80763082E+01 0.79424151E+02 1.793342 1.656554 -0.988442 2.409474 0.997287 3.543115 9.906760 0.488806 1.274177 -0.710157 0.026482 -0.037871 0.009988 0.047278 -0.007523 0.013060 0.001219 -0.005056 -0.006551 -0.016779 0.003148 0.013631 1.859874 1.762189 -0.550399 0.069705 2.366806 -0.066172 1.450628 -0.000002 71 H 19.300227 15.929383 4.133995 0.087595 1.115563 0.81039193E+01 0.80154272E+02 1.802890 1.682980 -0.990236 2.400826 0.997180 3.655327 10.414724 0.472477 1.310671 -0.701725 -0.032167 0.003436 -0.034497 0.047292 -0.010324 0.014927 -0.003458 -0.001551 -0.003675 -0.017057 -0.002646 0.019703 1.865113 2.101656 0.090753 0.535306 1.495507 0.184448 1.998177 -0.000001 72 H 19.464914 17.799591 5.443445 0.145231 0.921826 0.65032919E+01 0.61696825E+02 1.666959 1.568519 -1.179929 2.333744 0.996351 3.605599 10.508865 0.455092 1.418657 -0.678864 -0.023663 0.021774 -0.001578 0.032196 -0.003900 0.007727 0.004188 -0.003526 0.015186 -0.011467 0.001713 0.009754 1.724462 1.815077 -0.348374 0.108138 2.017922 0.038600 1.340388 -0.000002 73 H 1.979138 2.597821 2.587262 0.114572 1.095425 0.77795755E+01 0.75647337E+02 1.733565 1.613502 -1.024704 2.391386 0.997829 3.471048 9.590024 0.501942 1.254915 -0.714243 -0.023862 -0.015627 0.025084 0.037984 0.001399 -0.005863 -0.005004 0.023786 -0.003334 -0.013414 -0.001586 0.015000 1.791070 1.759783 0.198724 -0.358099 1.568342 -0.437778 2.045085 -0.000002 74 H 15.559098 3.670188 0.787428 0.120681 1.046863 0.72545899E+01 0.70016560E+02 1.735903 1.595837 -1.316692 2.256650 0.994397 3.670431 10.437929 0.482084 1.316423 -0.698739 -0.039099 0.001195 -0.000391 0.039119 -0.000078 -0.001907 -0.006571 0.012291 0.003352 -0.010504 0.003587 0.006917 1.808056 2.512625 -0.104486 0.112946 1.407094 -0.095573 1.504449 -0.000002 75 H 11.903976 12.400830 16.831265 0.101479 1.049411 0.72824798E+01 0.70638802E+02 1.766493 1.618405 -1.227638 2.286789 0.994384 3.812586 11.014187 0.468183 1.348735 -0.691707 0.020529 0.011005 -0.024475 0.033787 0.002110 -0.005984 -0.005903 0.011913 -0.001780 -0.009730 -0.001448 0.011178 1.855913 1.905202 0.249761 -0.426002 1.606828 -0.394489 2.055710 -0.000002 76 H 5.599295 3.360905 1.058106 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1.205166 0.87568045E+01 0.87190042E+02 1.819013 1.691108 -0.935026 2.434085 0.998300 3.444630 9.446443 0.502293 1.224695 -0.722864 0.023674 -0.037054 0.019626 0.048152 -0.009262 0.013455 -0.000658 -0.008619 0.015766 -0.018484 0.002151 0.016333 1.865208 1.647958 -0.415829 0.167469 2.379159 -0.292973 1.568505 -0.000001 110 H 14.158550 8.455846 2.237490 0.146729 0.946640 0.67689540E+01 0.62517275E+02 1.482832 1.438517 -0.827050 2.503417 0.999713 2.985931 7.613337 0.578479 1.146409 -0.742874 0.014570 -0.001386 0.031941 0.035134 -0.008862 0.012699 0.001686 -0.011608 0.022208 -0.019734 0.004831 0.014903 1.476117 1.299454 0.057877 0.253934 1.400383 0.118068 1.728514 -0.000002 111 H 19.269628 17.985786 16.840053 0.145872 1.067237 0.80758188E+01 0.79082457E+02 1.705006 1.650425 -0.978760 2.434576 0.998431 3.277407 9.018721 0.494511 1.264842 -0.714484 -0.016727 0.025215 -0.018215 0.035318 -0.005198 0.012796 -0.004681 -0.021153 0.016447 -0.020036 0.003234 0.016801 1.701408 1.776713 -0.307350 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0.145040 0.923109 0.65151557E+01 0.61847148E+02 1.669486 1.570703 -1.177797 2.334498 0.996311 3.610397 10.531403 0.454377 1.420020 -0.678596 -0.023636 -0.021765 0.001431 0.032163 0.003902 -0.007893 0.004254 -0.003768 0.015114 -0.011655 0.001786 0.009869 1.727169 1.818078 0.349484 -0.108374 2.021356 0.038575 1.342073 -0.000002 121 H 12.594779 16.264545 11.375517 0.114005 1.096019 0.77852024E+01 0.75733034E+02 1.736144 1.615598 -1.035999 2.386983 0.997742 3.473089 9.604790 0.500798 1.257268 -0.713745 0.024156 -0.015763 0.025424 0.038450 -0.001154 0.005737 -0.004798 0.023702 -0.003749 -0.013208 -0.001644 0.014852 1.793897 1.762431 -0.199348 0.359179 1.570565 -0.439038 2.048694 -0.000002 122 H 13.588719 17.336912 9.575682 0.120896 1.045354 0.72434800E+01 0.69882361E+02 1.734196 1.594629 -1.316113 2.257056 0.994459 3.668480 10.430274 0.482261 1.316447 -0.698737 0.039198 0.001168 -0.000226 0.039216 0.000159 0.001838 -0.006474 0.011948 0.003508 -0.010305 0.003605 0.006699 1.806105 2.508658 0.104213 -0.112674 1.406170 -0.095518 1.503487 -0.000002 123 H 9.956903 18.052031 8.043011 0.099778 1.054462 0.73228458E+01 0.71111491E+02 1.770182 1.621373 -1.225442 2.286467 0.994425 3.820536 11.034797 0.468521 1.346224 -0.692196 -0.020851 0.011523 -0.024816 0.034400 -0.002123 0.006072 -0.005877 0.012177 -0.001166 -0.009795 -0.001516 0.011311 1.860000 1.909396 -0.250699 0.427719 1.609934 -0.396008 2.060670 -0.000002 124 H 8.974622 17.027630 9.846360 0.113915 1.081737 0.77928966E+01 0.75830019E+02 1.718483 1.614576 -1.052350 2.377409 0.997670 3.496530 9.672450 0.501781 1.254439 -0.714115 -0.037689 -0.002376 0.001782 0.037805 -0.001868 0.003112 -0.004657 0.026190 -0.017547 -0.013144 -0.003549 0.016693 1.758620 2.307431 0.094669 -0.067759 1.407314 -0.145355 1.561114 -0.000002 125 H 22.302456 17.362707 14.186000 0.094306 1.199582 0.87092888E+01 0.86608806E+02 1.814435 1.687358 -0.935750 2.434622 0.998235 3.437067 9.423287 0.502416 1.225923 -0.722601 -0.023852 0.003034 -0.041663 0.048104 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2.416770 0.098208 0.997196 0.76323642E+01 0.75556832E+02 1.768794 1.702039 -1.406551 2.198130 0.992244 4.077999 12.242581 0.434691 1.423348 -0.676582 0.019232 0.025930 -0.010944 0.034088 0.007357 -0.005254 0.000596 -0.012074 0.018616 -0.013875 0.005203 0.008673 1.827005 1.707727 0.342344 -0.065161 2.115852 -0.011027 1.657436 -0.000002 132 H 16.375243 12.209729 2.780604 0.115618 1.119512 0.85671940E+01 0.86085602E+02 1.830331 1.747569 -1.046857 2.385975 0.995870 3.657304 10.568319 0.455987 1.336784 -0.696949 0.029265 -0.024866 0.003572 0.038569 -0.006618 -0.001128 -0.005013 -0.000016 -0.013161 -0.008964 -0.000455 0.009419 1.882364 2.030827 -0.423812 0.060470 2.007126 0.106699 1.609139 -0.000002 133 H 14.055080 13.918130 6.120140 0.148429 0.943032 0.66596823E+01 0.62413049E+02 1.590592 1.512120 -0.893938 2.479126 0.999127 3.202224 8.742007 0.507615 1.287508 -0.708276 -0.021554 -0.022165 0.012644 0.033403 0.007098 -0.010639 0.003184 -0.005181 -0.000054 -0.015158 0.004733 0.010425 1.616570 1.694191 0.406783 -0.182909 1.716100 -0.131809 1.439418 -0.000002 134 H 14.362591 15.884120 7.262614 0.093533 1.135135 0.80763086E+01 0.79424152E+02 1.793342 1.656554 -0.988441 2.409474 0.997287 3.543115 9.906758 0.488806 1.274177 -0.710157 -0.026482 0.006626 0.038601 0.047278 0.008761 -0.012264 0.002990 -0.001172 0.005101 -0.016779 0.003148 0.013631 1.859874 1.762189 -0.164954 -0.529706 1.558397 0.302491 2.259035 -0.000002 135 H 17.134547 16.962588 4.798387 0.087595 1.115563 0.81039215E+01 0.80154296E+02 1.802890 1.682980 -0.990236 2.400826 0.997180 3.655327 10.414723 0.472477 1.310671 -0.701725 0.032167 0.029962 -0.017440 0.047292 0.009298 -0.015587 -0.001281 0.003224 0.010647 -0.017057 -0.002646 0.019703 1.865113 2.101656 0.524706 -0.139541 2.050901 -0.068833 1.442783 -0.000001 136 H 16.969860 14.995179 3.640095 0.145231 0.921826 0.65032906E+01 0.61696811E+02 1.666959 1.568519 -1.179929 2.333744 0.996351 3.605599 10.508865 0.455092 1.418657 -0.678864 0.023663 -0.007599 -0.020466 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6.945240 -0.003184 1.969541 0.999659 29.482695 85.515844 0.616070 0.423514 -1.056593 -0.003032 0.024257 -0.013601 0.027975 -0.016093 0.019035 -0.003157 0.007669 0.001178 -0.022380 -0.005256 0.027636 10.927120 12.335024 1.580831 -2.615207 8.147982 -5.205524 12.298355 0.000007 140 C 19.949650 25.077134 14.645626 -0.112463 36.018954 0.44156784E+03 0.10462416E+05 9.605573 7.106470 -0.066818 1.952115 0.999489 29.648259 86.663407 0.602740 0.428886 -1.052271 -0.024708 -0.001622 0.014310 0.028598 -0.005255 0.004288 0.012544 0.031092 -0.033847 -0.024156 0.001934 0.022222 11.306509 12.165508 1.142383 -1.900141 8.753229 -5.628961 13.000789 -0.000005 141 C 11.870160 6.447796 13.744830 -0.034239 38.009642 0.44493236E+03 0.10441646E+05 9.736834 6.963839 0.016390 2.002447 0.999343 27.512840 77.092676 0.638552 0.408728 -1.077304 -0.020659 -0.022950 0.039054 0.049786 -0.001640 -0.004647 0.001128 0.006071 -0.003817 -0.004075 -0.002813 0.006888 11.921538 13.172955 1.709403 -2.653475 9.023064 -6.018083 13.568595 0.000009 142 C 10.490594 6.406216 13.878587 -0.132401 36.766654 0.45138757E+03 0.10759134E+05 9.702355 7.151501 -0.003079 1.960754 0.999748 30.254818 88.837811 0.604787 0.424890 -1.054239 0.017078 -0.009224 0.024577 0.031317 -0.015641 0.021789 0.004584 -0.015361 0.016533 -0.032184 0.009359 0.022826 11.480332 13.465627 1.209915 -2.089201 8.431511 -5.150444 12.543857 -0.000004 143 C 17.188188 25.005151 14.885545 -0.124089 35.635395 0.43704434E+03 0.10325646E+05 9.492136 7.033944 -0.037351 1.953651 0.999697 29.877624 87.127157 0.610676 0.424525 -1.055266 0.026427 0.007957 0.002077 0.027677 0.001338 -0.001644 0.017443 0.034589 -0.042609 -0.029838 0.005359 0.024479 11.211659 10.845562 0.669228 -1.360653 8.981519 -6.185533 13.807897 0.000005 144 C 12.466378 7.257186 12.624328 0.573242 23.751523 0.25224276E+03 0.52490772E+04 7.609408 5.628791 -0.023339 2.040011 0.999628 22.930835 64.941676 0.624883 0.471024 -1.017485 0.027011 0.039676 -0.046124 0.066568 0.005824 0.019816 0.074549 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-0.074676 26.060916 0.37283142E+03 0.85104011E+04 7.888742 6.533976 -0.320071 1.907592 0.997006 28.240539 82.359382 0.624877 0.429412 -1.046696 0.060191 -0.007525 0.063393 0.087740 0.014116 0.052582 0.007153 0.029906 -0.015987 -0.047997 -0.015148 0.063144 9.225259 7.506639 2.449782 0.633812 11.985818 2.969815 8.183321 -0.000008 151 C 15.696105 13.832011 15.764019 -0.072030 27.207719 0.38873302E+03 0.89899207E+04 8.199871 6.734260 -0.467976 1.866095 0.995072 28.538880 84.490655 0.605399 0.437481 -1.039123 -0.054147 -0.067124 0.032451 0.092144 0.013262 -0.025492 -0.023651 -0.059377 -0.117095 -0.055864 -0.004756 0.060620 9.630210 8.682421 -1.601073 -0.171610 13.419276 1.872099 6.788932 -0.000008 152 C 15.443975 11.462434 15.347105 0.328423 27.188375 0.32687640E+03 0.71922310E+04 8.175366 6.279900 -0.046317 2.019006 0.999630 24.374877 68.917850 0.615280 0.452432 -1.037112 0.007201 0.036773 0.039312 0.054309 0.004983 0.005324 0.013006 -0.030338 -0.013158 -0.015587 -0.009078 0.024664 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7.229558 0.633640 2.245001 0.996919 27.978283 73.428148 0.710720 0.357022 -1.141831 -0.017400 -0.014061 0.005637 0.023071 0.026364 -0.044023 -0.004952 -0.059518 0.092119 -0.071045 0.013961 0.057084 9.402712 8.915682 0.926041 -1.834716 7.752856 -3.846794 11.539599 0.000006 349 O 18.986163 13.761161 14.459842 -0.555889 37.422241 0.57749178E+03 0.14109452E+05 8.858791 7.446393 0.320155 2.165823 0.993081 27.397186 72.206027 0.696249 0.360062 -1.140056 0.024956 0.002607 -0.000239 0.025093 0.022101 -0.038540 0.000686 -0.068544 0.057504 -0.066659 0.023751 0.042909 9.909529 10.228383 2.152830 -1.692477 9.680474 -3.207317 9.819731 0.000006 350 O 20.991677 14.455636 13.932020 -0.603406 46.470491 0.70608348E+03 0.18208239E+05 10.353340 8.350974 -0.066576 2.010599 0.993437 29.362657 80.478189 0.641276 0.370382 -1.127815 -0.020590 0.000325 -0.014864 0.025396 0.002030 0.001024 0.049586 0.061945 -0.086501 -0.072662 0.027007 0.045655 11.917635 19.663080 -0.361726 1.706039 7.536853 -0.325801 8.552971 0.000005 351 O 8.829313 5.046495 10.147622 -0.192699 29.478517 0.34698597E+03 0.74635975E+04 7.738308 5.750460 0.500255 2.303257 0.998899 22.261779 55.042654 0.796792 0.357375 -1.142244 -0.141182 -0.071826 0.080172 0.177535 -0.058816 -0.082214 0.112851 -0.081578 -0.004830 -0.113817 -0.065172 0.178989 9.758890 7.073631 -3.200152 -2.369932 14.091874 5.923888 8.111166 0.000003 352 O 7.861026 9.142929 10.255366 -0.192841 28.961783 0.36010938E+03 0.78293598E+04 7.644071 5.896005 0.457149 2.290040 0.998460 22.430361 56.020203 0.778219 0.362003 -1.136938 0.119256 -0.057616 0.127135 0.183589 -0.042272 0.021897 0.036103 -0.259411 -0.268522 -0.119609 -0.065384 0.184993 9.227636 5.385839 0.622338 0.586751 16.161298 2.910368 6.135770 0.000005 353 O 13.075268 3.804165 0.598304 -0.583151 36.496450 0.55248941E+03 0.13360347E+05 8.713301 7.253599 0.450647 2.187011 0.996124 27.987864 73.569170 0.709248 0.357120 -1.141516 -0.028008 -0.000263 -0.013487 0.031087 0.014784 -0.022813 0.028947 0.044719 -0.129550 -0.064599 0.013705 0.050893 9.798065 14.351805 1.728020 -2.576619 6.864386 -1.783193 8.178005 0.000005 354 O 18.399855 12.287195 17.334832 -0.581567 35.182086 0.54824269E+03 0.13228950E+05 8.471244 7.223817 0.636751 2.246186 0.996986 27.963564 73.368558 0.711151 0.356937 -1.141934 0.017849 -0.014119 0.006027 0.023543 -0.026381 0.044416 -0.005412 -0.058734 0.092374 -0.070965 0.013245 0.057720 9.394962 8.907381 -0.925621 1.833604 7.746817 -3.843532 11.530687 0.000007 355 O 17.448616 19.412363 5.671588 -0.555727 37.360592 0.57629402E+03 0.14071234E+05 8.844736 7.435028 0.328740 2.168644 0.993206 27.379495 72.108861 0.697374 0.359710 -1.140468 -0.024724 0.002590 -0.000335 0.024862 -0.021906 0.038278 0.000605 -0.069353 0.057462 -0.066682 0.023948 0.042734 9.893469 10.210404 -2.149148 1.690908 9.665801 -3.202011 9.804201 0.000007 356 O 15.443102 20.106837 5.143765 -0.603878 46.446993 0.70564451E+03 0.18193594E+05 10.348989 8.347588 -0.065866 2.011033 0.993459 29.354951 80.442557 0.641514 0.370312 -1.127899 0.020588 0.000446 -0.014592 0.025239 -0.001992 -0.000754 0.049575 0.061788 -0.086851 -0.072658 0.027067 0.045591 11.912726 19.655117 0.362871 -1.707238 7.534006 -0.325271 8.549057 0.000005 357 O 13.031551 10.697696 1.359367 -0.190777 29.392232 0.34576875E+03 0.74303258E+04 7.721280 5.738322 0.507341 2.306171 0.998943 22.230086 54.924604 0.798121 0.357121 -1.142533 0.141580 -0.072199 0.079878 0.177871 0.059601 0.082545 0.113378 -0.081783 -0.005250 -0.114137 -0.065913 0.180050 9.737014 7.057146 3.191470 2.362778 14.060313 5.909552 8.093582 0.000003 358 O 13.999844 14.794130 1.467111 -0.193696 28.931126 0.35973081E+03 0.78183578E+04 7.635263 5.889944 0.464606 2.292505 0.998463 22.429198 55.990645 0.779278 0.361640 -1.137328 -0.118876 -0.057941 0.127055 0.183389 0.042617 -0.022048 0.035430 -0.259184 -0.267495 -0.119528 -0.065133 0.184661 9.216025 5.379564 -0.621316 -0.585755 16.139259 2.906386 6.129251 0.000005 359 O 23.359499 15.789544 12.001240 -0.583841 36.489473 0.55236580E+03 0.13356297E+05 8.711238 7.252083 0.449456 2.186665 0.996146 27.987661 73.560064 0.709442 0.357051 -1.141598 0.027513 -0.012260 0.005454 0.030611 0.014366 -0.022601 0.034999 0.058008 -0.089403 -0.064373 0.013705 0.050668 9.795329 14.348412 1.626131 -2.639725 6.603520 -1.664119 8.434054 0.000005 360 O 10.747974 15.219264 12.775134 -0.581814 35.220138 0.54898447E+03 0.13251738E+05 8.478176 7.229562 0.633638 2.245000 0.996919 27.978280 73.428148 0.710719 0.357022 -1.141831 -0.017400 -0.000706 -0.015132 0.023071 -0.029116 0.042254 -0.009401 -0.069274 0.062853 -0.071045 0.013961 0.057084 9.402717 8.915685 -1.285087 1.603835 7.983156 -3.951819 11.309309 0.000007 361 O 11.699213 18.866230 6.520885 -0.555890 37.422252 0.57749206E+03 0.14109461E+05 8.858793 7.446396 0.320155 2.165823 0.993081 27.397187 72.206033 0.696248 0.360062 -1.140056 0.024956 0.000864 0.002472 0.025093 -0.025895 0.036100 0.002533 -0.064492 0.069659 -0.066659 0.023751 0.042909 9.909532 10.228382 -0.646642 2.661017 7.374086 -2.155520 12.126129 0.000006 362 O 13.704727 18.674145 7.371764 -0.603406 46.470495 0.70608353E+03 0.18208241E+05 10.353341 8.350975 -0.066576 2.010599 0.993437 29.362657 80.478193 0.641276 0.370382 -1.127815 -0.020590 -0.013389 0.006463 0.025396 0.001774 0.001422 0.037147 0.034669 -0.168328 -0.072662 0.027007 0.045655 11.917637 19.663085 1.402160 -1.037004 8.132038 -0.597227 7.957788 0.000005 363 O 16.116263 11.326788 0.381059 -0.192699 29.478520 0.34698586E+03 0.74635947E+04 7.738308 5.750459 0.500255 2.303258 0.998899 22.261778 55.042651 0.796793 0.357375 -1.142244 -0.141182 0.043143 -0.098617 0.177535 -0.099207 -0.019401 0.090304 -0.131020 -0.153155 -0.113817 -0.065172 0.178989 9.758892 7.073629 -3.484122 -1.928326 13.613642 6.141984 8.589404 0.000003 364 O 15.147976 13.124539 4.063513 -0.192841 28.961772 0.36010922E+03 0.78293555E+04 7.644070 5.896004 0.457149 2.290040 0.998460 22.430356 56.020190 0.778219 0.362003 -1.136938 0.119256 0.091768 -0.105174 0.183589 0.002383 -0.047547 0.123325 -0.068149 0.305263 -0.119609 -0.065384 0.184993 9.227635 5.385838 0.792080 0.322776 10.059264 5.693113 12.237802 0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000003 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= 140216 The rms potential error without charges in kcal/mol is= 7.27539 The rms potential error with partial charges in kcal/mol is= 1.41546 The RRMSE value at monopole order= 0.19455 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.39607 The RRMSE value at monopole order with cloud penetration is= 0.19189 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.60389 The RRMSE value at dipole order= 0.08300 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.57566 The RRMSE value at dipole order with cloud penetration= 0.07912 ****************************************************** 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.