### CF3COO- ### 7 Energy = -525.8973451560 c 0.488425365 0.013112814 0.000000000 c -1.104955405 0.012027107 0.000000000 o -1.634560358 1.145719950 0.000000000 o -1.570499620 -1.151816456 0.000000000 f 1.066262306 1.255557369 0.000000000 f 1.011321838 -0.633158583 -1.095097010 f 1.011321838 -0.633158583 1.095097010 ### CF3COOH ### 8 Energy = -526.4342134525 c 0.555042098 0.010455879 0.000000000 c -0.996458071 0.123097356 0.000000000 o -1.600080454 1.169244215 0.000000000 o -1.540503876 -1.109983971 0.000000000 f 1.103633579 1.231570903 0.000000000 f 0.977078561 -0.656557878 -1.095435061 f 0.977078561 -0.656557878 1.095435061 h -2.523639064 -0.995103563 0.000000000 ### C3H3O4- planar ### 10 Energy = -416.8492803400 c -0.900857839 0.000026454 0.000000000 c -0.107061416 -1.341205335 0.000000000 o -0.720552741 -2.413163219 0.000000000 c -0.107081896 1.341231182 0.000000000 o 1.195641977 1.211516575 0.000000000 o -0.720435315 2.413256346 0.000000000 o 1.195659023 -1.211648789 0.000000000 h -1.582622062 -0.000008850 -0.880250374 h -1.582622062 -0.000008850 0.880250374 h 1.367580647 0.000014887 0.000000000 ### C3H4O4 planar ### 11 Energy = -417.3704822413 c -0.861923176 0.004312971 0.000000000 c -0.022649535 -1.254807235 0.000000000 o -0.770055742 -2.371924788 0.000000000 c -0.131748594 1.371014124 0.000000000 o 1.210221088 1.349026553 0.000000000 o -0.775232030 2.397075925 0.000000000 o 1.205554893 -1.289040847 0.000000000 h -1.542366619 -0.017909909 -0.879890835 h -1.542366619 -0.017909909 0.879890835 h -0.147397400 -3.142468209 0.000000000 h 1.525630048 0.390783917 0.000000000 ### C3H3O4- twisted ### 10 Energy = -416.8173818107 c -0.050948209 0.091798265 1.365275117 o 0.181888277 -0.468855431 2.455635276 c 0.383468167 -0.875961928 0.078636990 h 1.480057406 -1.021739530 0.170105556 h -0.143797268 -1.842264913 0.209282568 c 0.018594870 -0.273144946 -1.224496006 o -1.025321880 -0.422404336 -1.853548940 o 0.985459896 0.595532435 -1.697320976 h 0.545854194 1.024391278 -2.470527889 o -0.524191102 1.205371893 1.062256306 ### C3H4O4 twisted ### 11 Energy = -417.3671356950 c -0.118819222 0.050196609 1.214287139 o 0.325681085 -0.481260123 2.383622966 c 0.134302811 -0.910532607 0.057092405 h 1.135254885 -1.376033562 0.178841965 h -0.630029964 -1.714921195 0.095757123 c 0.024446907 -0.206510302 -1.285738220 o -0.875219956 -0.348074022 -2.086565665 o 1.088366147 0.616046937 -1.482512213 h 0.931416420 1.075848258 -2.343824939 h 0.096942094 0.171627696 3.090960991 o -0.665420603 1.130335489 1.131864517 ### HCl ### 2 Energy = -460.6988326229 cl 0.000000000 -0.036211697 0.000000000 h 0.000000000 1.273662207 0.000000000 ### HCl * EtOAc ### 16 Energy = -768.2039930942 c -0.425466549 0.369404851 0.001083519 o 0.655341792 -0.218411115 0.004584274 o -0.507754101 1.709770277 -0.001320317 c -1.787386106 -0.282906417 0.000861867 h -1.678895840 -1.384909947 -0.012294497 h -2.365962151 0.056972857 -0.885128223 h -2.353386224 0.034366676 0.903446650 c 0.746927999 2.444058682 0.001137452 c 0.410621361 3.924890787 -0.002910449 h 1.337129885 2.140638014 -0.891878443 h 1.331527737 2.144269083 0.899061046 h -0.177094848 4.196468785 -0.906364952 h 1.346895868 4.524176543 -0.001180754 h -0.182770040 4.200111620 0.895719044 h 0.601699748 -1.928734521 0.002529812 cl 0.351789980 -3.257637191 -0.001642535 ### EtOAc trans (k1) ### 14 Energy = -307.4867756785 c 0.089229137 -0.999709069 -0.007889615 o 1.289500324 -1.195875900 -0.027000425 o -0.469347972 0.241153184 0.006686377 c -0.987066388 -2.067841301 0.004015579 h -0.514731920 -3.068973451 -0.016785466 h -1.658116984 -1.945574594 -0.873884154 h -1.617756797 -1.964813516 0.913846279 c 0.456998352 1.351645176 -0.001393546 c -0.359477879 2.633464817 0.016460651 h 1.103142435 1.277894040 -0.905268953 h 1.128949039 1.269411162 0.882731261 h -1.022156124 2.693586923 -0.874198215 h 0.316070785 3.516656656 0.010855528 h -0.996145578 2.685121901 0.926415564 ### EtOAc gauche-1 (k2) ### 14 Energy = -307.4873430559 c 0.089637194 -1.098238060 0.182201741 o 1.242168647 -1.363157405 0.468465250 o -0.369583746 0.165954539 -0.033907521 c -1.032014584 -2.103146403 0.008559767 h -0.666080809 -3.114991788 0.269677916 h -1.385866676 -2.093182850 -1.045816710 h -1.899703995 -1.830213231 0.646907299 c 0.602491596 1.233948554 0.070922524 c 1.399751889 1.390531063 -1.219758115 h 1.276068566 1.027825139 0.931180074 h -0.003299002 2.138206750 0.289338762 h 2.015398597 0.484753059 -1.404445739 h 2.081903060 2.266500554 -1.145757535 h 0.720724689 1.547395574 -2.086179775 ### EtOAc cis (k3) ### 14 Energy = -307.4764799710 c 0.110477160 -0.965410421 0.127635227 o -0.665346480 -1.895491763 0.125564126 o -0.386115368 0.305726374 0.013835963 c 1.620945647 -1.120173074 0.250385354 h 1.853599816 -2.199427402 0.332368066 h 2.012502421 -0.592651286 1.148047511 h 2.146718818 -0.699182173 -0.634912641 c 0.463382842 1.465176268 0.007424248 c -0.432828991 2.687304172 -0.132469052 h 1.186374418 1.409989565 -0.840788467 h 1.053294204 1.517673445 0.953193379 h -1.016554590 2.635569983 -1.076584572 h 0.178774258 3.615908085 -0.142737985 h -1.149625234 2.743048860 0.714800898 ### EtOAc gauche-2 (k4) ### 14 Energy = -307.4758314109 c 0.119663389 -1.064629246 0.093630011 o -0.657311765 -1.969904486 -0.116377900 o -0.262669820 0.211308097 -0.221616388 c 1.491000137 -1.268057587 0.730257893 h 1.644405155 -2.356688705 0.860929269 h 1.544036039 -0.778158034 1.728232984 h 2.314932756 -0.855693837 0.108583691 c 0.618211475 1.343704322 -0.128775283 c 1.391005839 1.558773242 -1.427812612 h 1.304210524 1.254685018 0.743848398 h -0.052996468 2.206567275 0.070332964 h 2.085072249 0.714736930 -1.634853469 h 1.991355207 2.493984642 -1.372441115 h 0.687152798 1.641034263 -2.283758547 ### mer-2 ### 112 Energy = -2745.0062791270 c -3.249399903 2.498622728 2.250392599 c -3.088265498 1.198418806 1.733775367 c -2.585434880 0.188175668 2.572103850 c -2.232913026 0.468977619 3.902174888 c -2.391955806 1.769001509 4.409917176 c -2.904904352 2.781926049 3.579917409 c -3.437618598 0.937553120 0.279471862 n -3.082949286 -0.389986286 -0.199406156 c -1.883671867 -0.704649202 -0.781129609 n -1.988183564 -2.026790639 -1.186733434 c -3.231568907 -2.558391549 -0.824827090 c -3.923793701 -1.504255646 -0.167616924 c -3.839174201 -3.818911185 -0.957247595 c -5.119885403 -3.993271644 -0.405472942 c -5.787883753 -2.946310040 0.267061338 c -5.195497194 -1.678484179 0.394563156 c -0.872443179 -2.556705428 -1.902311926 c 0.156529038 -1.596213384 -2.125278078 c 1.271364949 -2.049664466 -2.867171140 c 1.384128382 -3.380606646 -3.313478309 c 0.367052885 -4.307236585 -3.026569553 c -0.775164390 -3.893732225 -2.319563707 ir -0.148739107 0.284059670 -1.206541851 c -0.445333859 2.109106785 -0.125608297 c 0.030711359 2.100823523 1.213171030 c 0.053335453 3.247362292 2.024853466 c -0.454992672 4.453796428 1.517740123 c -0.964070611 4.499411218 0.208970544 c -0.942993124 3.344561080 -0.596914610 n 0.535377450 0.835223250 1.634714852 c 0.628110185 -0.156934133 0.668925506 n 1.162153356 -1.247713495 1.312846805 c 1.374931715 -0.974965384 2.665000089 c 0.972965271 0.368527104 2.878985824 c 1.049022538 0.922516501 4.168363096 c 1.552498562 0.116538783 5.202302422 c 1.961320201 -1.216531257 4.974156055 c 1.866495512 -1.787958520 3.694692599 c 1.409370757 -2.547080906 0.711076308 c 0.327373450 -3.576234533 0.996362032 c -0.909274812 -3.204688737 1.550654767 c -1.931535668 -4.151036307 1.727090077 c -1.720510717 -5.488758326 1.354764010 c -0.480677452 -5.871718618 0.810834152 c 0.536360549 -4.921045723 0.632968293 c 1.475812055 1.127063412 -2.075280200 n 2.830262959 1.098018167 -1.866189062 c 3.491237825 1.896761725 -2.802556581 c 2.492458320 2.412026073 -3.675971595 n 1.274087857 1.911649310 -3.197860220 c 2.862138408 3.240214779 -4.750357658 c 4.226240459 3.543907271 -4.908299806 c 5.205702722 3.042492734 -4.024275343 c 4.848908752 2.206501591 -2.952156085 c 3.477487746 0.304520303 -0.836600650 c 3.645132512 1.004328570 0.501882774 c 4.199635610 0.280932205 1.578852316 c 4.359598820 0.881005432 2.835904855 c 3.964443274 2.216686179 3.030612897 c 3.404984032 2.938922194 1.964843303 c 3.242581559 2.334957833 0.705658417 c -0.069954049 1.971536189 -3.677800983 c -0.967573231 1.159579908 -2.925418459 c -2.311331800 1.161805057 -3.356066962 c -2.744023570 1.931127730 -4.453091469 c -1.830842991 2.735470786 -5.154596385 c -0.479608607 2.758882107 -4.766418987 h 5.602908726 1.821971942 -2.248492837 h 6.263858743 3.312137983 -4.172292811 h 4.532486498 4.195180548 -5.742946586 h 2.123819704 3.645625810 -5.453153874 h -3.050810883 0.542992903 -2.819135608 h -3.803476271 1.903466503 -4.761114841 h -2.162488302 3.348495208 -6.008742618 h 0.225665017 3.399327380 -5.312608012 h 4.466041545 -0.016958954 -1.232752040 h 2.868659220 -0.614826292 -0.716285695 h 4.493892861 -0.773271742 1.433286543 h 4.768247509 0.295580522 3.675322225 h 4.074804613 2.685114362 4.022298383 h 3.067159570 3.977438735 2.110247477 h 2.765816808 2.896296203 -0.112878983 h 2.147682051 -2.835303031 3.507993256 h 2.342783469 -1.821724626 5.812452380 h 1.619645457 0.536367427 6.219154386 h 0.711571010 1.942944237 4.380934992 h -1.323422126 3.406817130 -1.630884888 h -1.364734534 5.445469602 -0.194823301 h -0.449288267 5.355962882 2.151605312 h 0.471988981 3.224970486 3.037883259 h 2.401515411 -2.909245717 1.062531015 h 1.477242046 -2.391433191 -0.385149614 h -1.078889358 -2.152537295 1.823714641 h -2.905209867 -3.833740289 2.135174987 h -2.525007133 -6.231736619 1.482345914 h -0.307489769 -6.919306669 0.512759618 h 1.495819791 -5.219759098 0.177635480 h -5.699046071 -0.858383327 0.928561181 h -6.785587697 -3.124474273 0.699760708 h -5.607325687 -4.977686715 -0.494169608 h -3.337081249 -4.656366419 -1.455389809 h 2.272526615 -3.697410393 -3.887017992 h 0.453881646 -5.356568141 -3.352984207 h -1.552121208 -4.630316318 -2.078952852 h -4.528171210 1.073853849 0.107018987 h -2.906982968 1.666351093 -0.366393657 h -2.455180968 -0.828959653 2.172742695 h -1.814521219 -0.328923020 4.536726234 h -2.106058642 1.994784906 5.450775774 h -3.014222274 3.809704718 3.963493093 h -3.606327700 3.306674303 1.590552054 h 2.087781367 -1.341713096 -3.095593157 ### fac-2 ### 112 Energy = -2745.0069292860 c -3.137503949 2.310397584 -1.389781326 c -3.091352699 1.341118197 -0.364969102 c -3.427521644 1.714262329 0.947196766 c -3.815371519 3.036006212 1.229915856 c -3.868469329 3.993396158 0.204846487 c -3.524466165 3.628260553 -1.109467704 c -2.662369880 -0.069226316 -0.723098842 n -2.558992760 -0.986150336 0.397126050 c -1.409737034 -1.186725431 1.118745186 n -1.694867934 -2.210823896 2.014247462 c -3.023748802 -2.633753857 1.874881471 c -3.577214626 -1.830695996 0.837208541 c -3.819646245 -3.606307102 2.506186504 c -5.150809141 -3.750822047 2.073872268 c -5.687822812 -2.949262163 1.043487955 c -4.903404170 -1.969778122 0.409589114 c -0.610876968 -2.621015183 2.853543931 c 0.571188426 -1.849023098 2.663107993 c 1.683764214 -2.196200865 3.455711885 c 1.628916240 -3.250725239 4.386691120 c 0.446337370 -3.994169793 4.544016634 c -0.686788239 -3.682938511 3.772234549 ir 0.406988061 -0.278260542 1.269792284 c 2.348564632 0.503138986 1.627038905 c 3.363803137 0.019196360 0.756562155 c 4.701815785 0.442972232 0.832611741 c 5.057613741 1.400575419 1.797494096 c 4.080543935 1.910888199 2.669045571 c 2.748802267 1.461986689 2.580616913 n 2.893296305 -0.951836078 -0.178901975 c 1.561560924 -1.319667493 -0.056861800 n 1.385497417 -2.375966662 -0.922146800 c 2.551857876 -2.617966981 -1.652989152 c 3.528197934 -1.698617384 -1.180091049 c 4.806184590 -1.676974176 -1.761989286 c 5.072983131 -2.584555622 -2.802090432 c 4.098039936 -3.495071579 -3.261127056 c 2.813593147 -3.523067414 -2.689582771 c 0.199451538 -3.218038924 -0.951501162 c -0.852332136 -2.825398292 -1.973765104 c -2.187421258 -3.229978648 -1.774544244 c -3.183391683 -2.895116895 -2.705151285 c -2.857139865 -2.142554135 -3.848568394 c -1.525950285 -1.742846171 -4.058382961 c -0.528530330 -2.091211005 -3.130831711 c 0.093378055 1.462822454 0.224200958 n 0.259126351 1.890671968 -1.068116620 c 0.005589840 3.258192156 -1.177326740 c -0.347170689 3.711263541 0.122496106 n -0.287937245 2.580649994 0.947658919 c -0.666240145 5.064712213 0.324275868 c -0.637723632 5.921103437 -0.789899639 c -0.292871308 5.456002767 -2.077870989 c 0.044039414 4.108264945 -2.288859762 c 0.635183705 1.029038045 -2.169785758 c 2.082880831 1.154274234 -2.612096388 c 2.493123343 0.517373054 -3.802286892 c 3.833415541 0.566793408 -4.212956284 c 4.779343097 1.264728982 -3.440383355 c 4.376909209 1.897559429 -2.253419673 c 3.035099488 1.841070123 -1.838878666 c -0.601735467 2.359720550 2.322277887 c -0.411955671 1.012085488 2.734712803 c -0.748319788 0.711958763 4.070381791 c -1.242702594 1.694468051 4.950059110 c -1.408188993 3.017808675 4.508404635 c -1.086341836 3.358401948 3.183257615 h 0.340244034 3.733125228 -3.280254994 h -0.273935617 6.160044055 -2.925484734 h -0.888313941 6.984987730 -0.648382333 h -0.939469780 5.457509554 1.310756449 h -0.611347173 -0.318749933 4.436911695 h -1.496108940 1.424702449 5.989746366 h -1.790993342 3.794325694 5.191330394 h -1.237064368 4.390215954 2.841586035 h -0.055453899 1.220509009 -3.022488972 h 0.437179963 -0.004703744 -1.822138841 h 1.752475847 -0.024833789 -4.415769445 h 4.142573035 0.052576256 -5.137528227 h 5.833787986 1.303512512 -3.760597354 h 5.110146781 2.430141197 -1.626543512 h 2.734992732 2.313773413 -0.890991844 h 2.036657423 -4.212604543 -3.054428398 h 4.340832121 -4.187925076 -4.083018791 h 6.067610997 -2.570844120 -3.276327105 h 5.571251757 -0.955917314 -1.452614062 h 1.996774296 1.864764376 3.278721990 h 4.358641590 2.660444218 3.429817530 h 6.104581378 1.739787010 1.866416929 h 5.471580354 0.042263227 0.160966064 h -0.233094290 -3.205422934 0.068556050 h 0.542174643 -4.260980723 -1.138847271 h -2.458293534 -3.794520837 -0.866473365 h -4.224426390 -3.206960064 -2.520025342 h -3.639915381 -1.869302963 -4.575328704 h -1.257589889 -1.158875265 -4.954774203 h 0.516192644 -1.787839716 -3.306841050 h -5.314656029 -1.325597811 -0.382140877 h -6.737816866 -3.085056505 0.737767947 h -5.788675598 -4.506029958 2.561036856 h -3.434455768 -4.235472665 3.318257044 h 2.516415645 -3.494801093 4.995627889 h 0.397413047 -4.823124896 5.269431564 h -1.603189644 -4.275034481 3.898670296 h -3.364271223 -0.516886230 -1.459160757 h -1.670028730 -0.062968964 -1.216502218 h -3.349976664 0.980092996 1.764052037 h -4.052059358 3.315796105 2.268794498 h -4.155628959 5.033533480 0.430468917 h -3.528484045 4.381890916 -1.913510407 h -2.850596795 2.028514390 -2.418096791 h 2.614146914 -1.614473528 3.343578740 ### D1 ### 112 Energy = -2744.9896450320 ir -1.209294867 0.007955872 0.103927746 c 0.016947379 -0.788130670 -3.928162474 c -0.968702075 -1.784420253 -3.682023171 n 0.188268781 -0.088127282 -2.735091648 c -0.637895376 -0.581834478 -1.757939609 n -1.340419226 -1.625890873 -2.341503589 c -2.299026079 -2.280930268 -1.505891323 c -2.458596508 -1.663339794 -0.230388492 c -3.491400514 -2.182828884 0.578005981 h -3.717675733 -1.680848650 1.533717700 c -4.267751030 -3.289615582 0.183510196 c -4.029153638 -3.915049303 -1.051431537 c -3.042777994 -3.403110700 -1.912392451 c 2.035281821 -2.187253766 2.030516916 c 1.083715842 -2.125373604 3.071701537 n 1.418851406 -1.609685823 0.910845404 c 0.134888964 -1.143365416 1.221942581 n -0.045658934 -1.513790878 2.530690741 c -2.077821714 -0.182067086 3.163255594 c -2.185684701 0.568348852 1.960040769 c -2.935333470 1.770011273 2.075427514 h -3.085501570 2.404006414 1.189299444 c -3.522441631 2.206518243 3.275042774 c -3.393645334 1.440697759 4.444644347 c -2.669677843 0.243620809 4.373072404 c 0.815133793 3.799877605 0.640197612 c -0.380325258 4.143182379 -0.045649545 n 0.824957156 2.408799753 0.751520690 c -0.306611033 1.857299111 0.199120558 n -1.023534329 2.929846352 -0.316434687 c -2.229256324 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1.639474006 1.330974464 c 1.190017278 0.939930503 -2.520667800 h 1.435424118 0.913752524 -1.441215012 h 4.597220997 -3.674237013 3.696850832 h 2.925646040 -3.554002269 5.548473756 h 1.926326112 0.675542320 0.788973102 h -1.178586073 -1.815774413 4.246138369 h -1.955093968 -2.299649359 2.709167675 h 2.862331362 2.161886602 1.097078629 h 2.111582441 0.623077114 -3.057892216 c 1.799934720 1.363830046 2.820540486 c 2.877488671 0.715218799 3.460686920 c 2.801337590 0.377879375 4.818938219 c 1.640037899 0.683999028 5.552658884 c 0.565022827 1.327183152 4.919011484 c 0.643212181 1.668092524 3.556588431 h 3.781016661 0.453080392 2.882880742 h 3.642945879 -0.145687642 5.300436458 h 1.573068628 0.411384366 6.619207696 h -0.358540900 1.558685192 5.472674102 h -0.218275328 2.144740749 3.064701587 c 0.791080552 2.343986648 -2.933852815 c 1.649140325 3.410196605 -2.588475388 c 1.334490321 4.726817918 -2.951224850 c 0.154722955 4.992526636 -3.670656377 c -0.705846602 3.936923943 -4.009542213 c -0.392916200 2.616783923 -3.638784314 h 2.565781887 3.206029995 -2.008288268 h 1.997791783 5.552461094 -2.646685627 h -0.101047998 6.028513421 -3.948127067 h -1.647207036 4.135842772 -4.546516217 h -1.095482388 1.800942123 -3.870414427 ### D2 ### 112 Energy = -2744.9727079000 ir -0.435379953 -0.097857139 0.002754221 c 3.413065686 -1.918775712 -0.893917401 c 3.351135056 -1.891279549 0.525143651 n 2.297248938 -1.215428451 -1.358676960 c 1.506669449 -0.796849568 -0.309945596 n 2.198884639 -1.163431403 0.840615963 c 1.680288961 -0.678177836 2.083318580 c 0.377480599 -0.123880361 1.978339637 c -0.137113524 0.487167435 3.139398766 h -1.144836950 0.935318742 3.100066976 c 0.585550199 0.517477071 4.345056248 c 1.867057588 -0.056530547 4.414719567 c 2.430871816 -0.652424743 3.273105187 c 0.545917245 3.992697938 0.849383441 c -0.846411639 3.918581862 1.121419270 n 0.926185820 2.745944839 0.352231372 c -0.150447973 1.902158210 0.269692835 n -1.237468708 2.630974648 0.733960714 c -2.487074017 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4.123598291 -3.975294790 c 3.978829859 4.462944540 -2.870605090 c 3.688304093 3.928898166 -1.602560515 h 0.947114938 2.035759614 -2.415134929 h 1.460375343 2.971952358 -4.669920839 h 3.414408601 4.531865336 -4.972270176 h 4.836466358 5.144862597 -2.995810187 h 4.321619044 4.189884682 -0.736398158 c 3.132508657 -0.149123114 -3.477164048 c 4.147169250 0.552990480 -2.801288165 c 5.099418276 1.295395938 -3.517582751 c 5.046684743 1.350064350 -4.919530176 c 4.033812358 0.655155405 -5.602905104 c 3.087327875 -0.092440395 -4.885147034 h 4.192475228 0.528292749 -1.701762843 h 5.877734657 1.850279498 -2.969926526 h 5.790107039 1.941004869 -5.479495199 h 3.979447698 0.694939864 -6.703652838 h 2.288518172 -0.631215425 -5.423868357 ### D3 ### 112 Energy = -2744.9774936310 ir -0.536287599 0.481462047 0.454970045 c 3.257747983 -1.581369288 0.043116124 c 3.402544245 -0.978552207 1.316350217 n 2.046045829 -1.107105847 -0.474748599 c 1.415864200 -0.245175182 0.416159618 n 2.282480536 -0.167762350 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c 1.943287325 0.563517310 2.714182416 h 6.143757734 -3.376952889 -0.052379521 h 6.386897278 -2.348465750 2.210027023 h 2.816013922 0.506103461 3.394440393 h 1.796460991 1.630866337 2.443891514 h 2.923555590 3.205826291 1.035371512 h 2.225421716 1.839306384 0.098824008 h 0.163655764 -2.185978497 1.853060893 h 0.430285206 -3.823605131 1.167135650 c 2.777914187 3.539661590 -1.100630115 c 2.072022141 3.371962640 -2.308473144 c 2.583271547 3.884092042 -3.510833222 c 3.813598351 4.565941358 -3.523323400 c 4.527662152 4.731847060 -2.324492119 c 4.009845100 4.222191718 -1.120796247 h 1.106461596 2.842636475 -2.304229122 h 2.014784017 3.744965057 -4.445363147 h 4.216012463 4.968146341 -4.467887385 h 5.492810403 5.265267060 -2.323390634 h 4.572852045 4.358564143 -0.180790736 c -1.294399278 -3.639287193 2.483511853 c -2.690829088 -3.510923044 2.376888834 c -3.528158081 -3.962806056 3.410490220 c -2.976125821 -4.545638864 4.563257744 c -1.580388762 -4.682509617 4.672113021 c -0.746986170 -4.236343187 3.635717431 h -3.127338678 -3.029451645 1.487382773 h -4.620672139 -3.847169658 3.316492538 h -3.632461256 -4.892982170 5.378466316 h -1.137296138 -5.133639771 5.575553396 h 0.348698821 -4.323368695 3.734777610 ### D4 ### 112 Energy = -2744.9890357760 ir -0.419495839 0.318916225 0.284426723 c 3.719913307 -0.658878775 -0.438328277 c 3.694642518 -0.370685829 0.953661794 n 2.428797238 -0.443084248 -0.916958460 c 1.592682813 -0.039582570 0.091111392 n 2.368667925 -0.018694522 1.244775531 c 1.658332636 0.124293880 2.481756795 c 0.241827028 0.157034175 2.318929327 c -0.512486389 0.127343198 3.512422947 h -1.613151974 0.105159007 3.442197099 c 0.091703393 0.103517234 4.783896415 c 1.491321720 0.134736827 4.898520357 c 2.287751864 0.143022010 3.739279234 c 0.447220868 4.537321895 0.039311201 c -0.655970296 4.549135206 0.923377969 n 0.705285221 3.191112454 -0.241831968 c -0.189969405 2.361915093 0.420903000 n -0.997935609 3.212952766 1.129655143 c -2.932934799 1.699467240 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-2.019392271 -4.555534309 4.803583365 c -1.030630141 -4.326642763 3.830271693 h -2.549892612 -1.792215409 2.088178418 h -4.309608389 -2.198843226 3.797529236 h -3.979348777 -3.976719826 5.558571238 h -1.866672866 -5.336898888 5.566957901 h -0.103757520 -4.927082592 3.836784281 c 1.717277367 -2.207431179 -2.526077498 c 1.216327062 -2.587756129 -3.789035475 c 0.959739981 -3.936199885 -4.078041273 c 1.193530576 -4.925649475 -3.106198909 c 1.676504556 -4.551931786 -1.843170306 c 1.938406647 -3.200620871 -1.554689133 h 1.010419331 -1.811631991 -4.545495067 h 0.557686539 -4.216699248 -5.065860871 h 0.972956756 -5.982646252 -3.324437244 h 1.840386076 -5.316663341 -1.066906856 h 2.305477256 -2.918787030 -0.555247721 ### D5 ### 112 Energy = -2744.9694652230 ir -0.926034045 0.036114625 0.175407771 c 1.437256541 -1.078117555 -3.282574174 c 0.920540846 -2.331330870 -2.878449931 n 0.994527276 -0.153428130 -2.332978833 c 0.224428688 -0.761042461 -1.355086161 n 0.214111313 -2.094089868 -1.701370468 c -1.949873580 -2.822920178 -0.734439476 c -2.335119838 -1.561513760 -0.214067510 c -3.730740464 -1.360686636 -0.074936076 h -4.104774264 -0.393940674 0.289883451 c -4.676758216 -2.344973019 -0.406630930 h -5.751775085 -2.129512217 -0.276864516 c -4.263176634 -3.588079563 -0.912428724 c -2.890500588 -3.815515864 -1.082386181 c 0.961834518 -2.424110565 3.171896014 c -0.231817548 -1.978957166 3.804290743 n 0.977861714 -1.869271140 1.891013375 c -0.135456176 -1.069701979 1.696028739 n -0.871093907 -1.153155600 2.871029886 c -2.002026880 -0.279829579 2.958917481 c -2.225800849 0.496093913 1.783373713 c -3.345558865 1.353775115 1.823581864 h -3.617385578 1.910811754 0.911882633 c -4.170493157 1.472283390 2.957881574 h -5.035548340 2.157241094 2.941489315 c -3.902908287 0.703724333 4.101494449 c -2.818056892 -0.189207174 4.101105544 c 1.580120159 3.522036697 1.133096917 c 0.537077219 4.104612877 0.386895337 n 1.280073592 2.154218898 1.210973320 c 0.105423244 1.843053427 0.515901143 n -0.331039830 3.067680990 0.053690345 c -2.138379903 2.420002746 -1.561594628 c -1.965228834 1.017321950 -1.444459413 c -2.403143212 0.266080008 -2.572620493 h -2.284325553 -0.828830154 -2.568349666 c -2.980906873 0.848523020 -3.711783337 h -3.295261419 0.205781041 -4.552549533 c -3.155355747 2.242077867 -3.782845249 c -2.724617199 3.019093659 -2.699964508 h -2.829981389 4.118940022 -2.741732831 h -2.538151468 -4.779478346 -1.492989255 h -2.637754263 -0.807652942 4.989425010 c 2.015262451 1.346882595 2.131169566 c 3.391659158 1.137458251 1.930355303 h 3.865486600 1.504149980 1.006863407 c 4.146418293 0.476269666 2.914875856 h 5.224702888 0.310583878 2.756523315 c 3.523296736 0.013102796 4.086317863 h 4.108665286 -0.523241084 4.850387740 c 2.147582169 0.232955076 4.285120731 h 1.655097018 -0.132757691 5.200228336 c 1.395498297 0.918549578 3.319374078 h 0.326619902 1.134175544 3.470203852 c 1.325083304 1.238535182 -2.402159146 c 0.550770265 2.107795134 -3.186062692 h -0.335267487 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3.334534974 h -4.998167844 -4.365014588 -1.182541983 h -4.544266210 0.780482614 4.994934383 h -3.608856962 2.715480549 -4.669819919 h 2.639410412 0.046885517 -4.712873337 h 0.811255257 -4.476413976 -3.301215258 h -0.275589501 5.946863184 -0.479867709 h 3.444006717 3.822990771 2.234482020 c -1.675861029 3.341624869 -0.464788123 h -2.359353972 3.309334386 0.411705101 h -1.669346120 4.385979483 -0.831652781 c -0.484976956 -3.119614474 -0.920792396 h 3.143280101 -2.038872073 -6.059811365 h 2.226196021 -4.253333299 -5.361165686 h 1.636098342 7.326086835 0.369516840 h 3.472330977 6.288428570 1.710268345 h -0.316912617 -4.091458062 -1.423602732 h 0.011286715 -3.183259117 0.065911828 h 2.044171332 -0.911638922 0.411413072 h 3.019759634 -1.543276083 1.759232757 c 2.572944501 -3.001742243 0.241390517 c 3.376533721 -2.784207153 -0.896707988 c 3.812761989 -3.857234772 -1.687829763 c 3.444612245 -5.171523339 -1.352174840 c 2.638714093 -5.399114735 -0.223812780 c 2.209606125 -4.322078584 0.571789551 h 3.638088146 -1.752243799 -1.187970867 h 4.413229172 -3.659906244 -2.590251346 h 3.773852057 -6.016617975 -1.979056286 h 2.335656391 -6.425477590 0.042358786 h 1.562107897 -4.514025350 1.442263848 ### D6 ### 112 Energy = -2744.9654850600 ir -0.736210029 0.024963168 0.089974534 c 3.264045756 0.335203572 -1.593697887 c 3.532167228 -0.227655936 -0.326737778 n 1.873215530 0.464420846 -1.680100232 c 1.255844210 0.021981298 -0.516035503 n 2.293045700 -0.401355507 0.281570799 c 1.201340624 -0.400242844 2.542872988 c -0.068866716 0.094823928 2.133149957 c -0.852755949 0.688157001 3.160869419 h -1.840116262 1.104707261 2.904284993 c -0.421935004 0.772512605 4.496525119 c 0.836251485 0.264742024 4.868433629 c 1.642735295 -0.319765085 3.880071484 c -0.215192731 4.308315872 -0.042520351 c -1.582773469 4.177731460 -0.372400788 n 0.251638629 3.015851183 0.225814721 c -0.765497565 2.071605808 0.046546982 n -1.878156459 2.817985496 -0.276660620 c -3.629412944 1.196685371 0.505093129 c -2.765911549 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-2.126742508 -3.002946273 -3.895255293 h -2.674348035 -1.240863811 -5.562097093 c 0.656556017 -3.821810066 2.600004590 c 1.392206637 -4.623356691 1.704779289 h 1.032759822 -4.767671177 0.673822638 c 2.599896630 -5.219726435 2.108241137 h 3.165552369 -5.839851051 1.393008789 c 3.086105207 -5.024143679 3.411761462 h 4.034670868 -5.490107476 3.726572065 c 2.355627361 -4.226461394 4.311215326 h 2.731906160 -4.057851414 5.334097033 c 1.151508940 -3.629340206 3.907133109 h 0.597512646 -2.978527578 4.603872833 c -1.720537613 -5.542087319 0.672457607 c -2.312151676 -6.470383490 -0.199287425 c -2.669047639 -6.099133116 -1.513834390 c -2.438307365 -4.802755790 -2.005757292 h -2.504986194 -7.497415199 0.150459283 h -3.147185639 -6.839932949 -2.175125758 h -1.434948495 -5.815758441 1.699279670 h -2.752659010 -4.541626420 -3.023002818 h -1.073470067 1.243679303 5.253451373 h -4.984033511 -1.624792068 2.834273911 h 5.163432764 2.545719285 2.302423344 h 0.148694701 2.211844116 -6.418536260 h 4.058508738 1.145005827 -3.456674692 h 5.072332416 -0.899153538 1.079932685 h -3.416181671 5.213471452 -0.983604234 h 1.489128885 5.636250356 0.256584935 c -3.227434545 2.273911939 -0.476387923 c 2.091538540 -1.106848212 1.547359904 c -0.633928438 -3.111356988 2.223215867 h -1.486719748 -3.569139996 2.775485432 h -0.579769810 -2.048428103 2.537095809 h 6.446193366 0.743404843 -2.715359432 h 6.929766572 -0.270638506 -0.485503285 h -2.288011149 7.453594349 -0.968056207 h 0.122544568 7.676447493 -0.354975841 h -3.924994690 3.131888007 -0.404563386 h -3.296685270 1.874154635 -1.510935048 h 1.664095070 -2.098519696 1.287170467 h 3.090203604 -1.301469763 1.983938481 ### D7 ### 112 Energy = -2744.9726499760 ir -0.746212390 0.159810587 0.123234553 c 3.219367015 -0.654606972 -1.417721714 c 3.514895768 -0.209747500 -0.107018842 n 1.829949128 -0.575032871 -1.552783411 c 1.238173364 -0.096262340 -0.387878428 n 2.293715545 0.123692836 0.470987844 c 1.100285702 -0.034118786 2.685753790 c 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-1.006277604 h 1.830390615 1.725490067 1.718762090 h 3.125598080 0.660283231 2.301278781 h -3.406252692 -2.102818088 -2.700446501 h -3.735154570 -1.123041909 -1.241545773 ### D8 ### 112 Energy = -2744.9827275030 ir -0.999423462 0.068877528 0.303385947 c 3.038539597 -0.991799259 -0.755537104 c 3.150580055 -0.612199925 0.608202913 n 1.712932736 -0.772046804 -1.131723160 c 0.987343046 -0.251711144 -0.082403709 n 1.873746584 -0.189083923 0.990044931 c 1.299189682 0.102554290 2.261647050 c -0.123090233 0.170599276 2.243104189 c -0.739247049 0.454391986 3.483098416 h -1.837667887 0.539930521 3.522129526 c 0.001112554 0.621348018 4.668221197 h -0.520551954 0.828202851 5.618923988 c 1.405156563 0.539125784 4.641348016 c 2.061854417 0.289339669 3.426120628 c -0.570884228 4.382424432 0.419723543 c -1.960730465 4.234434566 0.214861696 n -0.048642713 3.086297284 0.488585956 c -1.044847517 2.134984027 0.341501803 n -2.201457852 2.862307575 0.175453656 c -3.891143602 1.180088738 0.880353214 c -2.965655132 0.133137892 1.129015563 c -3.411451523 -0.880211093 2.019505169 h -2.730214655 -1.714131239 2.262592690 c -4.687605785 -0.872521176 2.607615422 h -4.984534948 -1.691735805 3.285864528 c -5.580116740 0.179568889 2.339545390 c -5.167728655 1.208992455 1.478984862 h -5.854106144 2.048166178 1.262771651 h 3.158509723 0.266710082 3.402381853 c 1.365662044 2.881712466 0.585895823 c 2.106998395 2.592285164 -0.573846426 h 1.579763692 2.449259186 -1.528856840 c 3.501951871 2.474289261 -0.488169947 h 4.090869273 2.231735863 -1.387343523 c 4.151678753 2.661750349 0.745477843 h 5.246809409 2.557529242 0.809077195 c 3.404053834 2.962956918 1.894974876 h 3.906393053 3.092021281 2.867301792 c 2.005093239 3.069654918 1.820311920 h 1.398480695 3.268503120 2.716628942 c 1.397144854 -0.406990989 -3.607961478 c 2.344093795 0.631951450 -3.626882118 h 2.938855484 0.837405073 -2.724723868 c 2.529171106 1.410580924 -4.783071244 h 3.268722130 2.228780725 -4.777325631 c 1.773925981 1.148530437 -5.938042999 h 1.914191611 1.760966492 -6.844256630 c 0.833111626 0.102565074 -5.928400599 h 0.220748804 -0.099689082 -6.822641491 c 0.645708336 -0.666335349 -4.771388138 h -0.130683838 -1.449616924 -4.752570392 c 4.119848280 -1.503882159 -1.485587050 c 5.349042431 -1.629752674 -0.815778945 c 5.472263229 -1.255687135 0.540694388 c 4.382682899 -0.747926704 1.269083951 c -2.792113789 5.359699197 0.086444548 c -2.184833045 6.624229989 0.173104162 c -0.792100314 6.764368547 0.376338182 c 0.041890499 5.640498003 0.501648339 c -1.097935558 -4.240322117 -0.119779446 c -2.217635111 -3.845359646 -0.887377953 n -0.570919404 -3.065552125 0.430168845 c -1.303513520 -1.953547690 0.039413511 n -2.309297521 -2.460909053 -0.756754781 c -2.681762651 -0.561554670 -2.305080078 c -1.689366654 0.279943462 -1.733978119 c -1.186408858 1.297807417 -2.586337188 h -0.398933168 1.972783064 -2.210365903 c -1.646997201 1.492989129 -3.899003122 h -1.214608385 2.298462223 -4.516753534 c -2.627408390 0.641040896 -4.433715198 c -3.131893107 -0.396034575 -3.631456515 h -3.902703909 -1.076657223 -4.037756946 c 0.519466081 -3.102769760 1.356726827 c 1.785323190 -3.517958128 0.907037419 h 1.938477036 -3.731291881 -0.162231589 c 2.841345076 -3.635152963 1.823830757 h 3.840625925 -3.930075548 1.466258450 c 2.628121308 -3.338670940 3.181383797 h 3.462427490 -3.415039620 3.897902980 c 1.358583521 -2.928980936 3.623680290 h 1.191593589 -2.670995453 4.681018760 c 0.296859385 -2.814349703 2.713763386 h -0.698420372 -2.484660641 3.041710865 c -0.715998254 -5.584226101 0.000267126 c -1.487512219 -6.532373735 -0.692947127 c -2.602099559 -6.142670881 -1.471257523 c -2.988292890 -4.795522474 -1.578327328 h 6.225740347 -2.020200834 -1.357455717 h 6.445876363 -1.364287598 1.045877137 h 4.506132079 -0.479901985 2.324717793 h 4.007454431 -1.777766291 -2.545815288 h 1.995436163 0.681611292 5.561943908 h -6.582056825 0.203218564 2.799912204 h -2.987357591 0.773013148 -5.467816207 h -3.875722865 5.263405020 -0.078464895 h 1.127531128 5.730889015 0.657335647 h 0.151181338 -5.872392637 0.613310174 h -3.863046796 -4.504294920 -2.178959555 c -3.310634604 -1.631109988 -1.436771644 c 1.132587935 -1.254439485 -2.377689931 c -3.517077998 2.271108400 -0.096525017 h -2.810662095 7.526462253 0.077901620 h -0.352140749 7.773098570 0.436010140 h -1.219655686 -7.599316731 -0.625856653 h -3.185782023 -6.911368878 -2.003367885 h -3.951254972 -2.309362262 -2.033728371 h -3.943054271 -1.165242553 -0.651067908 h 1.507872813 -2.292612936 -2.537296409 h 0.038211091 -1.319517369 -2.212477585 h -3.487819224 1.870326942 -1.133715381 h -4.256958213 3.094953906 -0.070341789 ### D9 ### 112 Energy = -2744.9560003170 ir -0.465474710 0.549998122 -0.405078397 c -0.442435704 -1.894764746 -4.003847822 c -0.632144707 -0.601978177 -4.537789955 n -0.337789173 -1.735475489 -2.614712080 c -0.469806218 -0.384722393 -2.256310509 n -0.639923392 0.268371664 -3.449581745 c -1.624704542 2.440907266 -2.635606570 c -1.585567066 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-1.017436497 0.153607198 c -4.642531371 -0.259366647 1.152302022 h -6.306256737 -1.352592492 0.265230510 h -5.219076126 0.011647004 2.056840969 c 1.094056976 2.323306728 4.711138074 c 0.403509968 2.525240452 5.919249296 c -1.001015910 2.377315565 5.995303079 c -1.762322842 2.012718333 4.870683469 h 2.185663466 2.436926635 4.632362704 h 0.967416108 2.811723534 6.821914290 h -1.512072319 2.552557745 6.956023869 h -2.853581194 1.894274729 4.938329882 c -2.892547183 1.072716328 2.188789259 c -3.187530847 -0.878986169 -1.099416964 h -2.672208691 -1.110859458 -2.043670956 n 0.684501614 1.671042767 2.277212277 c -0.429639063 1.312516206 1.512214252 h -3.445587784 2.039475847 2.114427963 h -3.228239931 0.590055520 3.132307059 c 2.072582528 1.744012517 1.903505239 c 2.606842804 2.962766234 1.454561611 c 3.972088622 3.049048243 1.145752294 c 4.806469706 1.928508030 1.302916926 c 4.277912625 0.726264447 1.798701767 c 2.912854319 0.640519817 2.113420138 h 1.939719587 3.826465653 1.328013440 h 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-0.540701425 2.926055658 c -0.304320494 -1.263336207 3.724682584 c -0.647605888 -2.550865465 4.166815866 c -1.893825043 -3.103392836 3.817797590 c -2.788770118 -2.374580652 3.013948971 c -2.450454231 -1.087145389 2.565142348 ir 0.031439904 0.392448130 -0.379835321 c 1.831292626 1.368187346 -0.389673680 c 2.811973788 0.855347776 0.514417020 c 4.086530877 1.430934404 0.649908648 c 4.430203573 2.527666525 -0.161315366 c 3.514867256 3.010695076 -1.111996493 c 2.237887481 2.429164707 -1.223714221 n 2.408182344 -0.357038827 1.154955324 c 1.209784388 -0.888293270 0.690212435 n 1.148692458 -2.168496922 1.157600911 c 2.243275216 -2.442990526 1.980220356 c 3.063779960 -1.277116255 1.980730889 c 4.233427051 -1.232925459 2.758970305 c 4.561280787 -2.371825660 3.516465855 c 3.746323599 -3.524733358 3.507960706 c 2.569127636 -3.574261646 2.740954356 c 0.094164624 -3.107441231 0.796536250 c 0.475127060 -0.200006996 -2.276053160 n 1.419107803 -1.008250524 -2.841455012 c 1.396755929 -0.888432798 -4.233523739 c 0.400544192 0.079320238 -4.543154627 n -0.134748647 0.476968835 -3.314601901 c 0.175161073 0.461837486 -5.877123106 c 0.940805397 -0.160059723 -6.878293307 c 1.911582073 -1.135550923 -6.565885874 c 2.156895621 -1.510004512 -5.234006293 c 2.306098354 -1.872600007 -2.084225967 c -1.143073354 1.416858661 -2.949925534 c -1.216011229 1.647942464 -1.547435237 c -2.259255764 2.497778177 -1.121131660 c -3.144547893 3.116819098 -2.024586033 c -3.026636804 2.871575642 -3.401669354 c -2.028449690 2.000567724 -3.872036048 h 2.922156558 -2.263271554 -4.992161887 h 2.490744918 -1.608484875 -7.375408880 h 0.776382062 0.125064847 -7.930067153 h -0.560785293 1.230611772 -6.143513690 h -2.402037407 2.675117433 -0.041130263 h -3.942425142 3.779834257 -1.648105011 h -3.725249968 3.335871723 -4.117156129 h -1.983346396 1.760571563 -4.942712251 h 1.716362986 -2.623173094 -1.521433821 h 2.910834572 -1.269691204 -1.376115451 h 1.918530262 -4.461558387 2.750536069 h 4.029911319 -4.396327992 4.119747145 h 5.471725162 -2.355927363 4.137165258 h 4.867130967 -0.337422875 2.802468493 h 1.525159591 2.814682838 -1.973174266 h 3.797221437 3.846905449 -1.773982811 h 5.428762194 2.984050973 -0.062542611 h 4.827133437 1.022455214 1.351032159 h -0.132372785 -3.000135645 -0.282954931 h -0.831844991 -2.906129889 1.365962427 h -0.344719422 5.175817776 3.262389717 h -1.057442362 5.085365427 5.672465283 h -1.741864964 2.931247960 6.729236568 h -1.726662506 0.778127096 5.400634408 h -2.164887843 -4.114074263 4.164986672 h -3.751209784 -2.813336940 2.709692074 h -3.130228279 -0.512165303 1.924187327 h -0.537759223 4.654520550 0.893484316 h 0.002905662 3.398322425 -0.277233178 h 0.067723780 -3.122878374 4.779871879 c -3.421575115 -2.469023187 -0.691834776 c -2.114257038 -1.698187134 -1.064010802 o -1.475543119 -2.115141933 -2.037243439 o -1.834179701 -0.780277741 -0.214315159 f -3.085646605 -3.560529245 0.068138498 f -4.073638348 -2.920368705 -1.778002547 f -4.299976204 -1.739052560 0.041947777 h 0.666668284 -0.813981396 3.987091714 h 2.988999624 -2.398717131 -2.779085145 h 1.168908315 4.024358366 0.952053791 h 0.440560968 -4.139526429 1.000576819 ### Ph1S ### 83 Energy = -2052.6781251620 c -2.900383340 -0.867316353 2.071504405 n -1.526363935 -1.142345682 2.470968359 c -0.403907947 -0.909134595 1.732902048 n 0.654678842 -1.369498564 2.505806444 c 0.195261285 -1.912532438 3.718830859 c -1.207891453 -1.746436311 3.695318925 c 0.830871570 -2.564732617 4.787391640 c 0.015259432 -3.005000194 5.843573163 c -1.384869311 -2.809248159 5.831446388 c -2.023706206 -2.181209460 4.749844394 c 1.997669541 -1.303654442 2.044348752 c 2.249173373 -1.493069090 0.667138996 c 3.555414953 -1.367380408 0.162386988 c 4.620311478 -1.081151362 1.032554232 c 4.365856670 -0.902916978 2.405569418 c 3.059815916 -0.997320942 2.915477265 ir -0.029767868 -0.225581759 -0.198413246 c -1.791834375 0.683401417 -0.603866989 c -1.961305414 1.990389398 -0.067778780 c -3.158986358 2.702979525 -0.249894496 c -4.202715332 2.121951543 -0.989144556 c -4.040336980 0.845894951 -1.551926533 c -2.840458603 0.133798946 -1.366147337 n -0.817611089 2.490380926 0.610607335 c 0.309500368 1.684658241 0.575376989 n 1.303243423 2.401922429 1.178475845 c 0.823926944 3.640472603 1.621337638 c -0.547474970 3.705505123 1.261031857 c -1.310624181 4.838659500 1.594694055 c -0.661444015 5.884304340 2.273186078 c 0.706775489 5.813868492 2.616741669 c 1.474245561 4.682428306 2.296154305 c 2.694310820 1.999527844 1.278997958 c 0.416945669 0.035409296 -2.185529987 n 0.876554978 1.052808734 -2.969627055 c 0.914670730 0.656835688 -4.310085222 c 0.455429902 -0.685805566 -4.358567090 n 0.157290886 -1.028354962 -3.030203270 c 0.386976210 -1.359272241 -5.592319913 c 0.779570078 -0.655171364 -6.742180149 c 1.231068490 0.682538874 -6.681379832 c 1.305825289 1.362743697 -5.456535741 c 1.235188432 2.389903849 -2.528560053 c -0.391361452 -2.206835782 -2.430126964 c -0.598992450 -2.084905788 -1.027662689 c -1.159622800 -3.201183241 -0.375127704 c -1.502634415 -4.376459787 -1.072325722 c -1.281781432 -4.458844226 -2.454957934 c -0.719706879 -3.369427277 -3.145119690 h 1.651686119 2.405801727 -5.399109686 h 1.526873922 1.199278665 -7.608090048 h 0.730868628 -1.164155192 -7.717961172 h 0.040915966 -2.396113920 -5.679443378 h -1.339775711 -3.162684766 0.712623007 h -1.942442614 -5.230752274 -0.531466191 h -1.543108907 -5.374047253 -3.009995904 h -0.549348546 -3.452968514 -4.225479594 h 2.253878232 2.647669128 -2.889488234 h 1.218152979 2.411620214 -1.424136332 h 2.538059198 4.613543836 2.569471560 h 1.177558991 6.655391108 3.149233837 h -1.240936982 6.780756678 2.545451739 h -2.377921606 4.921593610 1.354990626 h -2.729349694 -0.871625862 -1.799612412 h -4.852797606 0.393914280 -2.144175810 h -5.140831114 2.681037406 -1.133385295 h -3.285887653 3.712561070 0.160438119 h 3.346588060 2.795474837 0.858822656 h 2.834299533 1.067826544 0.701301683 h -3.115045359 -2.043383786 4.728899581 h -1.988329007 -3.165999086 6.681100906 h 0.480756009 -3.520740303 6.698448151 h 1.914899133 -2.746347780 4.796841969 h 5.648648560 -1.000964297 0.645746770 h 5.195193585 -0.666948943 3.092113821 h 2.864479310 -0.797644583 3.979497593 h -3.510611297 -1.785635790 2.204068774 h -2.916836134 -0.568553586 1.008746308 h 3.732503167 -1.519440418 -0.914230538 h 1.443197144 -1.888809803 0.002282121 h 0.508678012 3.132722455 -2.923081918 h -3.324952522 -0.049930418 2.692868588 h 2.978552050 1.818829750 2.337127565 ### Ph1Sc.TFA ### 90 Energy = -2578.7524057450 c -3.760986108 0.108219190 0.759124424 n -2.720228934 -0.333016959 1.678027322 c -1.369996693 -0.469545779 1.414541541 n -0.826624622 -0.903049833 2.611959406 c -1.804159528 -1.027927495 3.605755919 c -3.020661700 -0.652417736 3.001793973 c -1.734438459 -1.431949256 4.946850190 c -2.938123205 -1.434626884 5.671677030 c -4.160346217 -1.048116850 5.072200871 c -4.224070207 -0.649868088 3.725878921 c 0.541348384 -1.209239021 2.925312359 c 1.087544942 -2.451306286 2.563640913 c 2.375079808 -2.789977643 3.011889053 c 3.104242445 -1.895495883 3.815937763 c 2.551960494 -0.649379093 4.165712858 c 1.264334628 -0.305741903 3.724135565 ir -0.392730730 0.031876240 -0.379793349 c -1.368227791 1.831850520 -0.388369450 c -0.855088254 2.811893060 0.516251261 c -1.430589788 4.086373427 0.652793849 c -2.527529302 4.430652394 -0.157892998 c -3.010830939 3.516007106 -1.109102191 c -2.429397894 2.239073328 -1.221855412 n 0.357472779 2.407608087 1.156160853 c 0.888521580 1.209500310 0.690413592 n 2.168922948 1.148099271 1.157203949 c 2.443759790 2.242117519 1.980454532 c 1.277905869 3.062646549 1.981990110 c 1.234074598 4.231783462 2.761013687 c 2.373295077 4.559089549 3.518266765 c 3.526176929 3.744105577 3.508748427 c 3.575351015 2.567410941 2.740947847 c 3.107769682 0.093860079 0.795075607 c 0.199401523 0.476092968 -2.275968427 n 1.007871568 1.419955403 -2.841245763 c 0.888376259 1.397499605 -4.233340764 c -0.079620299 0.401565772 -4.543106163 n -0.477651347 -0.133560819 -3.314602103 c -0.461896806 0.176212668 -5.877149711 c 0.160488201 0.941569330 -6.878236537 c 1.136232254 1.912043136 -6.565685445 c 1.510456515 2.157334103 -5.233737918 c 1.872412465 2.306706742 -2.083959259 c -1.417762339 -1.141728553 -2.950048621 c -1.648715472 -1.214943006 -1.547546921 c -2.498751326 -2.258086681 -1.121399457 c -3.118117048 -3.143015637 -2.024985772 c -2.873035400 -3.024810105 -3.402070040 c -2.001841472 -2.026719471 -3.872294933 h 2.263993569 2.922294027 -4.991784139 h 1.609578858 2.490952710 -7.375148117 h -0.124429751 0.777135394 -7.930064567 h -1.230826076 -0.559516946 -6.143683826 h -2.675964687 -2.401114097 -0.041410998 h -3.781271445 -3.940826966 -1.648612704 h -3.337606649 -3.723118659 -4.117675145 h -1.762017933 -1.981392015 -4.942996965 h 2.396836664 2.991142862 -2.778590415 h 2.624362139 1.717009545 -1.522920103 h 4.462609896 1.916751311 2.749740777 h 4.398021779 4.027254274 4.120381808 h 2.357681503 5.469124057 4.139574174 h 0.338614936 4.865495759 2.805299773 h -2.815161743 1.526868623 -1.971686195 h -3.847203670 3.798860007 -1.770670892 h -2.983848562 5.429159507 -0.058303048 h -1.021895113 4.826460731 1.354336189 h 2.998808354 -0.133095056 -0.284150702 h 2.907898325 -0.832022247 1.365243296 h -5.174930794 -0.344939375 3.263921437 h -5.083758419 -1.058516264 5.673717660 h -2.929381123 -1.743642029 6.729505607 h -0.776719555 -1.728316489 5.400166986 h 4.115000340 -2.166834917 4.162688155 h 3.124240456 0.065599906 4.778927555 h 0.815162187 0.665163907 3.987162516 h -4.654464828 -0.537230574 0.894727783 h -3.398593999 0.003788957 -0.276179507 h 2.813623449 -3.752330940 2.707051496 c 2.467841142 -3.421746112 -0.694068921 c 1.697213957 -2.114093699 -1.065485487 o 2.113992305 -1.475140633 -2.038644258 o 0.779697108 -1.834054834 -0.215362452 f 2.918549808 -4.073564828 -1.780648012 f 1.737937110 -4.300196632 0.039721385 f 3.559751327 -3.086362115 0.065556062 h 0.512278146 -3.130729402 1.922574154 h 1.269808221 2.909881840 -1.374291460 h -4.024076286 1.169330625 0.953824656 h 4.140019600 0.440906335 0.997245572 ### Ph1Sc.MA ### 93 Energy = -2469.6898487170 c 3.792186569 0.402460047 0.751622284 n 2.701732318 0.709132825 1.667820124 c 1.346442298 0.687100222 1.397526445 n 0.748491166 1.032177092 2.598730781 c 1.700290399 1.257377663 3.600015055 c 2.955803814 1.040697951 2.998512387 c 1.576325573 1.627206775 4.947188000 c 2.767501644 1.762052487 5.679806483 c 4.030204602 1.534962263 5.082406038 c 4.147576714 1.169838568 3.730428839 c -0.648900395 1.144919189 2.917061554 c -1.238768888 0.142004262 3.706592983 c -2.564174949 0.296002663 4.144238707 c -3.290952799 1.448219031 3.792629317 c -2.694658046 2.447532162 3.001593081 c -1.364969200 2.302592624 2.570907446 ir 0.441228094 0.104662047 -0.415642096 c 1.635341496 -1.554701020 -0.456604892 c 1.271378024 -2.598049255 0.447881456 c 2.017137752 -3.782585650 0.570198672 c 3.140109155 -3.970602707 -0.256049733 c 3.482419760 -2.994696370 -1.207610845 c 2.731374704 -1.808322330 -1.305567676 n 0.024206228 -2.363296968 1.104682008 c -0.674865980 -1.248705981 0.649654655 n -1.947426310 -1.376177988 1.124304696 c -2.057106132 -2.501898085 1.942645746 c -0.787171207 -3.147120312 1.933180627 c -0.572487429 -4.300841501 2.707021256 c -1.649626962 -4.789192361 3.468330854 c -2.907433846 -4.147193025 3.467811942 c -3.128067583 -2.986835631 2.705694738 c -3.041204589 -0.482749215 0.767566662 c -0.121111431 -0.368916352 -2.310613817 n -0.834519630 -1.379988013 -2.887007027 c -0.761759617 -1.299108290 -4.280119592 c 0.078352894 -0.190757629 -4.581113769 n 0.449297303 0.348237446 -3.344911866 c 0.388906592 0.119564139 -5.916948225 c -0.176951908 -0.677867565 -6.926337246 c -1.028307739 -1.761327296 -6.621045287 c -1.329212880 -2.090385018 -5.288838285 c -1.572940588 -2.383063879 -2.140467375 c 1.289353924 1.439465681 -2.969783844 c 1.538564996 1.503345974 -1.569741613 c 2.284832224 2.618698610 -1.132529327 c 2.794349828 3.582416740 -2.024231744 c 2.538735799 3.470075255 -3.399771646 c 1.764721152 2.399057146 -3.879777565 h -1.986826224 -2.940773040 -5.052747091 h -1.461167808 -2.362350706 -7.436966257 h 0.053331021 -0.448323257 -7.979314697 h 1.061131879 0.945595044 -6.180106367 h 2.464267141 2.756747676 -0.052362112 h 3.380110324 4.434864199 -1.639305095 h 2.919360235 4.226194121 -4.106116792 h 1.515625416 2.351596368 -4.948162466 h -2.413863486 -1.910956878 -1.594003567 h -0.898073950 -2.887293830 -1.419793968 h -4.097652584 -2.466949945 2.720688500 h -3.726382990 -4.554123547 4.082671255 h -1.501085512 -5.689555241 4.086162057 h 0.404299766 -4.800675455 2.745099159 h 3.008985069 -1.044505256 -2.052443436 h 4.341587905 -3.157858957 -1.880183931 h 3.729388792 -4.898017321 -0.167843466 h 1.722571314 -4.574327326 1.272407221 h -2.901339214 -0.155458371 -0.279837857 h -3.061695134 0.411574580 1.419661083 h 5.130428484 0.988321218 3.270412322 h 4.942807666 1.645551011 5.690284461 h 2.716693717 2.049665543 6.742454109 h 0.587792322 1.797957326 5.399040143 h -4.337501385 1.564506012 4.117803714 h -3.285105137 3.321830012 2.685731706 h -0.872517168 3.066011333 1.954716746 h 4.606424785 1.141944638 0.904596145 h 3.428790384 0.479529009 -0.285466091 h -3.030621486 -0.498528969 4.749088774 c -2.801241280 3.253049749 -0.590469371 c -1.936734442 2.034597682 -0.946101875 o -2.375060827 1.270972921 -1.856043149 o -0.896991217 1.858785637 -0.232838220 h -2.371952013 3.852540508 0.231904322 c -4.234477701 2.822056727 -0.216124072 h -2.873967203 3.893393935 -1.499354728 h -0.658125258 -0.758266634 3.963387011 h -1.975034814 -3.140603493 -2.840835523 h 4.171864428 -0.625163266 0.933418295 h -4.003255495 -1.024681396 0.857735904 o -4.854323972 3.304805050 0.714435400 o -4.744902831 1.871317975 -1.017752209 h -3.970344766 1.553058387 -1.618456948 ### Ph1Sc.HCl ### 84 Energy = -2513.0142388020 c -2.798614025 -2.177899404 -0.352824286 n -2.333660258 -1.275577075 -1.397001943 c -1.386485413 -0.271761126 -1.288635730 n -1.268658963 0.227083343 -2.576771317 c -2.119714470 -0.437801593 -3.466874869 c -2.798955248 -1.407613882 -2.704292301 c -2.347629839 -0.280840089 -4.841670002 c -3.286558531 -1.144006353 -5.431700872 c -3.965252162 -2.125247520 -4.670952146 c -3.732626038 -2.276075384 -3.292928089 c -0.373831936 1.223160128 -3.100068035 c 0.754479526 0.785707049 -3.816260813 c 1.550881083 1.718291723 -4.499393431 c 1.206514971 3.082654075 -4.473734819 c 0.082211527 3.511794047 -3.746235613 c -0.715774845 2.584429988 -3.054780246 ir -0.320480670 0.255358833 0.440333791 c 0.197553151 -1.719915453 0.700544538 c 1.267471961 -2.189228456 -0.117614817 c 1.723917264 -3.517943352 -0.068711081 c 1.138784688 -4.409863632 0.848241962 c 0.132757127 -3.959289842 1.719302979 c -0.321429759 -2.629181432 1.644347703 n 1.890518975 -1.157499320 -0.884477226 c 1.431888902 0.136070729 -0.631339152 n 2.342870139 0.975028652 -1.208925999 c 3.340115011 0.251662643 -1.861083258 c 3.052834580 -1.127707812 -1.664689476 c 3.869422076 -2.107161095 -2.257504093 c 4.968595036 -1.671615456 -3.020603796 c 5.252234384 -0.299792158 -3.198264922 c 4.434063805 0.686619817 -2.620209955 c 2.317645453 2.427502870 -1.128102523 c 0.441094305 0.503484897 2.313651433 n 1.688786039 0.421262589 2.872656106 c 1.600255054 0.333693785 4.264615967 c 0.215340111 0.381570717 4.587591138 n -0.454611482 0.501218226 3.366504638 c -0.205112539 0.271141058 5.924962672 c 0.783151736 0.136847058 6.914911458 c 2.156569036 0.108300415 6.589092950 c 2.584922465 0.200592178 5.254145969 c 2.920947202 0.333255332 2.107936011 c -1.838812748 0.550443846 3.019397161 c -2.069458501 0.390556418 1.626026307 c -3.410600564 0.544488379 1.211209013 c -4.457118462 0.784505433 2.120175730 c -4.184016834 0.916723785 3.491917767 c -2.858867075 0.819504525 3.948491320 h 3.654960851 0.156232607 5.000103434 h 2.905367673 0.001596098 7.390560571 h 0.473762866 0.046321410 7.968798921 h -1.267564677 0.267298932 6.198815186 h -3.647164105 0.493724831 0.134787713 h -5.492267394 0.890606499 1.752159319 h -4.994870895 1.124437574 4.209534534 h -2.637990189 0.998282053 5.009788036 h 2.920762572 1.109472592 1.320406731 h 3.015001705 -0.666958605 1.632948720 h 4.632281093 1.759598177 -2.762377860 h 6.121638787 0.002304892 -3.804418414 h 5.618754466 -2.424753788 -3.494652306 h 3.659996711 -3.179832555 -2.156055406 h -1.109463959 -2.283433566 2.336081660 h -0.301493187 -4.647217954 2.464624450 h 1.493299119 -5.452772374 0.892365249 h 2.544068877 -3.866578109 -0.710413234 h 1.348029592 2.738152844 -0.674621700 h 2.401318648 2.856574741 -2.147432470 h -4.256598750 -3.044429382 -2.705063178 h -4.691734904 -2.787749676 -5.169002996 h -3.497151027 -1.055287764 -6.509877089 h -1.809024808 0.483746226 -5.421156808 h 1.824007378 3.816783273 -5.017679605 h -0.180563078 4.581573608 -3.712389885 h -1.594760649 2.899379285 -2.477362348 h -3.903195467 -2.269419713 -0.420802094 h -2.538174405 -1.760228904 0.631676725 h 2.442595038 1.374167727 -5.047707915 cl -0.791009366 2.715606437 0.131710345 h 1.000870589 -0.287987266 -3.831555579 h 3.785168893 0.504027750 2.779730031 h -2.325013215 -3.175689662 -0.471232101 h 3.171546315 2.784044607 -0.508420013 ### Cb1S ### 83 Energy = -2052.6352285430 c -2.254278712 2.586623569 1.765945747 n -2.784154125 1.257042355 1.496739567 c -2.028148833 0.178518447 1.122933201 n -2.861506685 -0.891631047 0.883259737 c -4.184607987 -0.459892971 1.015835339 c -4.124776945 0.908041660 1.416609974 c -5.425026500 -1.077268760 0.766516746 c -6.577132315 -0.306162677 0.966193184 c -6.511219448 1.045858071 1.389718907 c -5.283424938 1.679994223 1.611200514 c -2.292230697 -2.089512635 0.353347080 c -0.978943467 -1.932585190 -0.174625824 c -0.421338226 -3.090973436 -0.765879578 c -1.103670316 -4.318491078 -0.793405588 c -2.374499581 -4.440769200 -0.196604680 c -2.978128600 -3.320272165 0.388981055 ir -0.089994765 -0.013221082 0.031446276 c 0.774996924 1.921716280 0.303843791 c 1.809402563 1.996715795 1.273964721 c 2.500223937 3.189324632 1.551877660 c 2.163342404 4.352844078 0.838176333 c 1.155119174 4.312299055 -0.137715275 c 0.477109061 3.106047595 -0.399705618 n 2.059893085 0.757755264 1.957635452 c 1.269027866 -0.322513539 1.614461141 n 1.601467462 -1.336404470 2.466986488 c 2.630935522 -0.937702333 3.322468083 c 2.938198980 0.410928010 2.998469113 c 3.963525495 1.080853429 3.693608163 c 4.641220093 0.372387528 4.698506149 c 4.320210031 -0.967346555 5.016125842 c 3.304282777 -1.646809867 4.328195827 c 1.002799440 -2.662130124 2.499321977 c 1.216239957 -0.305867860 -1.434804924 n 2.460765225 -0.870003677 -1.496988975 c 2.954218643 -0.781631738 -2.807692020 c 1.946233920 -0.160599904 -3.590245019 n 0.893207419 0.111966996 -2.704518621 c 2.146266459 0.052003136 -4.966023405 c 3.368582161 -0.361166571 -5.518784240 c 4.370614607 -0.969181043 -4.731288452 c 4.178046838 -1.188599048 -3.358790289 c 3.184179303 -1.491136553 -0.398324903 c -0.406932400 0.665708049 -2.869838164 c -1.161520551 0.671571717 -1.666485055 c -2.464179461 1.200436293 -1.764819387 c -2.982833872 1.697092825 -2.976571190 c -2.198757041 1.682846523 -4.138664751 c -0.895975640 1.161662144 -4.088793242 h 4.965009586 -1.654351149 -2.746990451 h 5.320341917 -1.274205008 -5.198394672 h 3.547194193 -0.201808996 -6.593963141 h 1.389211589 0.523113942 -5.603883394 h -3.123230639 1.245105721 -0.887041107 h -4.009639593 2.097708295 -3.006603252 h -2.593831964 2.074269389 -5.089540340 h -0.284522378 1.156253255 -4.999099921 h 3.995219361 -2.120356424 -0.813061718 h 2.496182366 -2.139347834 0.174784504 h 3.048411661 -2.690966219 4.563287403 h 4.877912179 -1.485932032 5.811958048 h 5.447950115 0.878993017 5.251771857 h 4.247779854 2.116116877 3.470875191 h -0.307675421 3.085697318 -1.174320977 h 0.898394277 5.223610525 -0.703311266 h 2.701137384 5.291083853 1.049591717 h 3.290919086 3.241086601 2.310308834 h 1.768932787 -3.436834585 2.277592678 h 0.204851665 -2.711122658 1.734426800 h -5.225095041 2.736789313 1.910970036 h -7.444938001 1.612509404 1.532191277 h -7.561988601 -0.762154477 0.778163026 h -5.497318344 -2.111441883 0.407095758 h -0.638018177 -5.196782986 -1.271066904 h -2.894994382 -5.411542393 -0.183737004 h -3.953022740 -3.419727040 0.887978941 h -2.374742429 3.227563643 0.865740552 h -1.170697533 2.507447982 1.979197471 h 0.584059941 -3.031491957 -1.217879926 h -1.022991422 0.010230322 1.692075841 h 3.626135349 -0.727092821 0.275237667 h -2.788226570 3.031740684 2.630384181 h 0.576696864 -2.859491833 3.506743525 ### Cb1Sc ### 90 Energy = -2578.7108589130 c -4.971195178 -1.407259743 0.366072399 n -3.922114080 -1.488288761 -0.644465584 c -2.719095514 -2.079058945 -0.489853638 n -1.984273255 -1.952748615 -1.603620885 c -2.712669096 -1.199424843 -2.525060102 c -3.954259009 -0.898825337 -1.912387925 c -2.374313630 -0.723894658 -3.799053843 c -3.339342127 0.060323175 -4.444055704 c -4.586431490 0.359160872 -3.836276130 c -4.920186250 -0.112570354 -2.558738881 c -0.652444749 -2.491275342 -1.805026767 c 0.468000342 -1.862007656 -1.206458841 c 1.687736193 -2.552755733 -1.494232646 c 1.776509338 -3.700040265 -2.295682625 c 0.623139227 -4.257513821 -2.878480057 c -0.606125282 -3.641658552 -2.621710979 ir 0.492506989 -0.012268979 -0.080280754 c 0.402063447 1.776003104 1.035918132 c 0.029525256 1.619568423 2.397837681 c -0.271769225 2.714961187 3.226121923 c -0.154273844 4.014473378 2.703888158 c 0.246919323 4.204776441 1.371362972 c 0.511961836 3.092500227 0.550046148 n -0.061955947 0.254496493 2.817718965 c 0.097059521 -0.710466925 1.831211041 n -0.066482701 -1.916987915 2.466643257 c -0.333695422 -1.735956438 3.822861037 c -0.329603558 -0.333202092 4.056771911 c -0.534233418 0.154663492 5.360262734 c -0.755876972 -0.780092672 6.387813609 c -0.769734308 -2.169603347 6.140166003 c -0.551827183 -2.669653256 4.844181569 c 0.070291033 -3.218954010 1.846393114 c 2.433315397 0.033403345 -0.093438621 n 3.423717937 -0.301789149 0.800878764 c 4.683345741 -0.025237229 0.260881513 c 4.465994404 0.514744874 -1.039152497 n 3.082609820 0.539376494 -1.219709420 c 5.557179479 0.894855032 -1.839600101 c 6.850886774 0.721243846 -1.316557732 c 7.059470201 0.184459434 -0.028963607 c 5.974003243 -0.195877499 0.780155974 c 3.173493608 -0.851613946 2.121471017 c 2.231853745 1.028083674 -2.255325560 c 0.860350810 0.923843189 -1.904299388 c -0.074538350 1.453553390 -2.813891757 c 0.338226396 2.017303421 -4.037050981 c 1.703312364 2.068295299 -4.371846819 c 2.668293189 1.577099414 -3.472589554 h 6.139976248 -0.610018050 1.786435706 h 8.085999160 0.061865921 0.352621982 h 7.718216326 1.014107506 -1.930178352 h 5.418750042 1.317046931 -2.842577565 h -1.141459453 1.435207617 -2.540205270 h -0.413792733 2.425887001 -4.734997559 h 2.029122004 2.502641456 -5.331636174 h 3.732599654 1.631904066 -3.739401653 h 4.139546335 -1.050496398 2.624759825 h 2.605130235 -1.799679145 2.036869770 h -0.548516281 -3.751282605 4.637945144 h -0.947600737 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-2.052672388 c -1.700372178 2.723597770 -1.984618482 c -2.133303209 3.387848100 -3.148114719 c -1.849986700 2.849755866 -4.413951563 c -1.131297744 1.647238155 -4.523512028 h 2.479923188 -3.896504834 -3.719969709 h 2.377450349 -3.917125416 -6.221799340 h 1.134381654 -2.142451834 -7.465705100 h -0.034430839 -0.304784636 -6.263913357 h -1.944600143 3.171619552 -1.004170997 h -2.698154121 4.330992182 -3.063791924 h -2.187764749 3.364978229 -5.327198798 h -0.912770517 1.238396904 -5.518133175 h 2.312113276 -3.413643608 -1.591545150 h 0.982488449 -2.956479217 -0.465642462 h 0.650936953 -3.010032591 4.506859739 h 2.433597196 -2.387243280 6.179985525 h 4.081503293 -0.584962277 5.666044067 h 4.044494149 0.625221178 3.488781840 h 1.457964367 2.764087988 -2.072144509 h 3.704610018 3.815670794 -1.728340820 h 5.212850918 2.995187297 0.105745446 h 4.469862357 1.148207417 1.603878252 h -0.126754200 -3.616712681 1.877064210 h -1.115147318 -2.422030705 0.925917636 h 0.331719037 1.502863235 5.414979753 h -0.890769671 -0.044529310 6.979320393 h -2.779217425 -1.456616802 6.168696174 h -3.531119120 -1.377526826 3.778694845 h -4.633199985 -2.331015566 -1.924299701 h -5.833104088 -1.890351164 0.238646406 h -4.705115920 -0.549691481 2.035140384 h 0.282899171 3.501043152 3.261274411 h 0.868989295 2.920143870 1.636052179 h -2.346122508 -1.431749882 -2.309686735 h -1.147641921 1.843073925 0.581292336 h 2.468524254 -1.929592933 -0.579881400 h 1.526031074 2.182091209 3.138925323 h -1.277928062 -2.509356214 2.724315040 ### Cb1Rc ### 90 Energy = -2578.7042229650 c -4.392796117 0.243150341 1.372192722 n -3.811616053 0.895436858 0.200392200 c -2.576385515 1.436306322 0.129535994 n -2.334484517 1.901330310 -1.111083028 c -3.480904967 1.671569078 -1.892950327 c -4.415886130 1.016376659 -1.051016507 c -3.761131023 1.891860680 -3.252478513 c -5.002186762 1.443732490 -3.728069582 c -5.936178508 0.794121301 -2.881525611 c -5.657225379 0.565752620 -1.526493589 c -1.073116353 2.437885266 -1.597854272 c 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4.126304326 -1.066502224 -1.888035354 n 3.299919330 -0.272650530 -1.089295202 c 5.481877433 -1.011333271 -2.255741807 c 5.976059530 -2.021482924 -3.101817605 c 5.150328852 -3.062787530 -3.574183685 c 3.792055869 -3.124614427 -3.213449704 c 0.968847639 -2.891905087 -2.017379935 c 3.557561506 0.826503592 -0.218454727 c 2.395155673 1.231131372 0.487069644 c 2.535995843 2.318169916 1.371455650 c 3.776731607 2.957848417 1.547457617 c 4.909874128 2.527453961 0.834625636 c 4.807086884 1.452424787 -0.064706555 h 3.138581371 -3.930742152 -3.580419730 h 5.571414412 -3.836841911 -4.235937389 h 7.036512988 -1.992519661 -3.400460471 h 6.146906021 -0.211964425 -1.907094025 h 1.652377558 2.665746042 1.926279571 h 3.859881794 3.805047670 2.249807073 h 5.882758774 3.027859799 0.972698342 h 5.696307181 1.125603912 -0.619853810 h 1.355510646 -3.902437686 -1.763011063 h 0.592592536 -2.902963772 -3.064553976 h -4.475951015 -2.273504556 -2.204697570 h -5.960891749 -3.715988776 -0.758356854 h -5.255190530 -4.334291069 1.557759109 h -3.074835431 -3.570149359 2.493979548 h 2.899463918 -0.801391908 2.278049074 h 2.807965376 -2.400933431 4.205795291 h 0.730012755 -3.755952699 4.616637270 h -1.224034804 -3.539428603 3.097367610 h -1.518688268 -1.790827174 -3.167724377 h -1.103591461 -0.106131357 -2.645498842 h -6.366050470 0.045052982 -0.866018955 h -6.899397323 0.458418360 -3.298264834 h -5.255073420 1.596555018 -4.789616795 h -3.023407848 2.370137863 -3.912107165 h 2.006866320 3.903330687 -3.432925141 h -0.219309134 5.106492458 -3.594555689 h -2.199665017 4.125071231 -2.398964533 h -5.220378395 0.863855522 1.778585639 h -3.584724810 0.118232894 2.124837389 h 2.241807581 1.919759823 -2.029311242 c 0.002469027 1.476619434 4.090950394 c -0.758497848 0.928541472 2.840057436 o -1.758528312 0.222699513 3.013742268 o -0.252070316 1.344890828 1.728161548 f -0.604386781 1.129516333 5.243282841 f 0.060028365 2.836623974 4.048351612 f 1.273226670 1.016641313 4.133325360 h -1.805840642 1.467115212 0.928008656 h 0.147115845 -2.645638121 -1.323261065 h -4.780748149 -0.753344472 1.072808196 h -2.831370903 -0.571437435 -2.961262642 ### Ph2S ### 83 Energy = -2052.6764280050 c 1.115667676 -2.369190086 2.615195313 n 1.456342532 -0.957817992 2.595626746 c 1.155609521 -0.081907971 1.596540148 n 1.772917517 1.111815900 1.920696137 c 2.459904472 1.000666911 3.140836179 c 2.244039060 -0.334434198 3.571821692 c 3.241211484 1.875608388 3.915111885 c 3.780809226 1.377347210 5.113367564 c 3.555761209 0.048597132 5.536156209 c 2.780086058 -0.833346913 4.766348168 c 1.734978526 2.113272943 0.916025462 c 1.084883236 1.698086166 -0.281666878 c 1.085529882 2.587634788 -1.373440784 c 1.647449532 3.873202198 -1.254860114 c 2.226299863 4.286259185 -0.044557509 c 2.277184981 3.401684164 1.046097500 ir 0.184706339 -0.103272201 -0.208744198 c -1.420897039 -2.423341395 0.007094197 c -2.069197881 -1.963974681 1.174453212 c -2.278411342 -2.846253556 2.251465309 c -1.852658178 -4.180872992 2.144407631 c -1.187638440 -4.636778136 0.990567083 c -0.962275870 -3.749854818 -0.074588189 n -2.436566923 -0.590627221 1.265777885 c -1.621179956 0.418447449 0.765468682 n -2.243880960 1.586599670 1.108705871 c -3.436557632 1.343922362 1.804014264 c -3.575763337 -0.059630107 1.895949728 c -4.715456646 -0.639306921 2.476374528 c -5.685721756 0.236179365 2.992976397 c -5.528973459 1.639807809 2.926963858 c -4.401280982 2.219885492 2.322918534 c -1.776892384 2.930732196 0.797188221 c -0.391540820 0.009493790 -2.202404046 n -1.395640417 0.588057476 -2.927456481 c -1.115176101 0.519067257 -4.296307424 c 0.124564179 -0.160968494 -4.427370599 n 0.519580052 -0.475582714 -3.119588138 c 0.696381783 -0.347787124 -5.699400418 c -0.012901931 0.141108050 -6.808142697 c -1.254773747 0.801953039 -6.668118512 c -1.825579394 1.006881464 -5.402750283 c -2.558899006 1.266497863 -2.384800735 c 1.686460041 -1.110045038 -2.587956599 c 1.808163469 -0.987108954 -1.176453818 c 2.948943610 -1.571054500 -0.588932472 c 3.901749805 -2.269583874 -1.356250111 c 3.725044887 -2.405302771 -2.741624607 c 2.606984902 -1.826039547 -3.368758379 h -2.782825948 1.536740341 -5.284815308 h -1.778004132 1.170591402 -7.564581643 h 0.417173994 0.009499213 -7.813772618 h 1.668617098 -0.836235684 -5.838668942 h 3.109433716 -1.479741444 0.498437923 h 4.786168976 -2.710759619 -0.867374984 h 4.457301771 -2.963344584 -3.346954313 h 2.462869848 -1.963395542 -4.448483957 h -2.449396262 2.368817979 -2.485859955 h -2.652933838 1.006123129 -1.315781414 h -4.283434966 3.311923558 2.257662535 h -6.310251958 2.291752098 3.348819012 h -6.592248499 -0.184403809 3.456483787 h -4.858179406 -1.728785621 2.513078756 h -0.439342885 -4.082664122 -0.985013863 h -0.845954119 -5.681926637 0.925152120 h -2.022082204 -4.868313744 2.989140873 h -2.737542210 -2.484286226 3.183389129 h -2.603337184 3.511901290 0.334937018 h -0.926907785 2.866182477 0.093973807 h 2.600749722 -1.870696160 5.086955341 h 3.995861724 -0.302241492 6.483023667 h 4.396779644 2.045090163 5.736432087 h 3.439417227 2.911617928 3.613417925 h 1.630848894 4.553798574 -2.121824419 h 2.656667269 5.295326260 0.053636054 h 2.741474884 3.726604642 1.985973702 h 2.034585986 -2.970848769 2.782143074 h 0.683373478 -2.642027539 1.635393729 h 0.632193355 2.291031395 -2.331484687 h -1.355622801 -1.768569649 -0.884906861 h -3.472509715 0.940168650 -2.925056533 h 0.381925846 -2.589078150 3.419250231 h -1.442145787 3.446622333 1.722528195 ### Ph2Sc ### 90 Energy = -2578.7419618750 c -1.944091386 2.948336667 -0.921576830 n -2.342819574 1.590298993 -1.274783703 c -1.570596880 0.476148187 -1.149519484 n -2.270608177 -0.563597406 -1.750638734 c -3.521125632 -0.117080479 -2.195232262 c -3.555886100 1.271472672 -1.888645260 c -4.632901671 -0.735509320 -2.793068240 c -5.752805617 0.066464971 -3.078584310 c -5.773932012 1.446468932 -2.779276164 c -4.669255117 2.071638642 -2.175541657 c -1.498926691 -1.731808727 -2.029274338 c -0.154812866 -1.647024386 -1.556932418 c 0.729887986 -2.653141591 -1.993990609 c 0.288219344 -3.742621043 -2.767165975 c -1.062931829 -3.843415196 -3.137476476 c -1.963235993 -2.822753197 -2.781642836 ir 0.254838346 -0.038401437 -0.382191202 c -1.509935597 1.850252834 2.637308213 c -2.319591958 0.885666980 2.020756307 c -3.607475381 1.211372587 1.556460863 c -4.090153147 2.517960926 1.727155066 c -3.278562307 3.493929234 2.336269800 c -1.985582632 3.164165282 2.775924026 n -1.885350047 -0.479451368 1.943305233 c -0.828007261 -0.991088025 1.207136139 n -0.823512844 -2.340882080 1.519899491 c -1.853352967 -2.675559270 2.397827125 c -2.536426291 -1.475528903 2.681261702 c -3.623552812 -1.437041131 3.567120039 c -4.015966180 -2.655590495 4.146406028 c -3.342105263 -3.864193892 3.851018234 c -2.245928017 -3.895664607 2.971978095 c 0.094639039 -3.353333898 1.025575559 c 2.184281004 -0.565392431 0.086394943 n 2.863336164 -1.099396051 1.151108921 c 4.228289316 -1.179851343 0.873915908 c 4.416096608 -0.666219256 -0.436679584 n 3.141036464 -0.300369249 -0.882873610 c 5.709298949 -0.619625309 -0.988372720 c 6.776585471 -1.090356267 -0.203724771 c 6.576624727 -1.596036333 1.099116714 c 5.289519508 -1.647059640 1.659773686 c 2.314532295 -1.412566626 2.457959362 c 2.691516680 0.410849485 -2.039668789 c 1.306582779 0.728040265 -2.009154816 c 0.799601790 1.450893990 -3.105809776 c 1.621349074 1.846875849 -4.178481263 c 2.983529303 1.509701255 -4.179079795 c 3.527780709 0.784060568 -3.104511047 h 5.119534553 -2.035476383 2.675454384 h 7.439211582 -1.953101884 1.684511521 h 7.795990562 -1.059101647 -0.621297505 h 5.901818935 -0.230805087 -1.995475993 h -0.271926085 1.711225454 -3.131073815 h 1.192711577 2.416172187 -5.020769963 h 3.635015661 1.807993469 -5.016851056 h 4.593864891 0.524719629 -3.120869661 h 2.379058154 -2.503767611 2.661237262 h 1.262195130 -1.077891805 2.484496779 h -1.725355663 -4.837067001 2.740321345 h -3.683291421 -4.801653118 4.319361670 h -4.867918689 -2.669246653 4.845333148 h -4.139909817 -0.491447734 3.789605077 h -1.327897898 3.930483124 3.212440299 h -3.651537647 4.524653237 2.453694228 h -5.097553490 2.776974914 1.361993861 h -4.217823830 0.441004812 1.058839868 h 0.420868089 -3.991252686 1.875467634 h 0.969875338 -2.864101949 0.570066105 h -4.672774517 3.144908364 -1.933209657 h -6.670091946 2.041460536 -3.018621300 h -6.635867744 -0.399717752 -3.544904173 h -4.650460957 -1.808975959 -3.021415041 h 1.006997087 -4.517879579 -3.082282210 h -1.419883642 -4.700246272 -3.731892435 h -3.006137357 -2.879123383 -3.120621275 h -1.729997295 3.522597868 -1.849459546 h -1.036753077 2.894779886 -0.284547342 h 1.794135981 -2.591018536 -1.710126874 c 2.430725206 2.418689401 1.898073386 c 1.093051418 2.868431778 1.223993201 o 0.737862483 4.038197444 1.385701447 o 0.441299893 1.942083043 0.625554966 f 3.061574970 3.418067003 2.534614434 f 3.312819859 1.880737858 1.013200423 f 2.168589164 1.447608195 2.839394911 h -0.511609612 1.566473620 2.996786618 h 2.878739025 -0.857770395 3.235137384 h -2.762777303 3.438215244 -0.358110163 h -0.394687939 -3.980480320 0.250758713 ### Ph2R ### 83 Energy = -2052.6825887630 c 2.410833289 2.804029638 -0.560207356 n 2.933473654 1.557942106 -0.020408652 c 2.158252013 0.469231431 0.248101841 n 2.991367697 -0.490076408 0.786167548 c 4.304005566 -0.002859309 0.887667678 c 4.261044776 1.319901938 0.366918098 c 5.507835092 -0.536357794 1.379484234 c 6.650658580 0.278195857 1.325891457 c 6.602730666 1.588573434 0.801204985 c 5.402983185 2.132043651 0.315166928 c 2.365565416 -1.713726084 1.142888434 c 0.954378136 -1.707815979 0.941865465 c 0.241179722 -2.882653940 1.241088618 c 0.908304814 -4.031266224 1.706601233 c 2.301789346 -4.021618261 1.881755100 c 3.038400738 -2.859841079 1.596704741 ir 0.167174415 0.009148901 0.228166645 c -1.279347592 1.990111962 -0.777045738 c -1.642048914 1.377682075 -1.998037643 c -2.958448238 1.505761667 -2.478709065 c -3.898813298 2.229086994 -1.726101540 c -3.545269927 2.811928362 -0.493944689 c -2.231053953 2.690934763 -0.017778590 n -0.696876416 0.517761192 -2.617587518 c 0.130801096 -0.291982768 -1.843340263 n 0.846483459 -1.038633995 -2.734703158 c 0.503127784 -0.718644151 -4.055776952 c -0.491957493 0.285949655 -3.987656794 c -1.022077872 0.867027724 -5.150160224 c -0.542395031 0.386166148 -6.380647270 c 0.437943396 -0.630469314 -6.447278344 c 0.984807426 -1.196361351 -5.283287257 c 1.863927480 -2.018416200 -2.377694532 c -1.794464410 -0.504978532 0.634404678 n -2.804007958 -1.149952245 -0.014883649 c -3.994392803 -1.046301419 0.713649586 c -3.690062854 -0.321744781 1.897485568 n -2.320447714 -0.025119943 1.814201104 c -4.703850114 -0.051018085 2.834308622 c -5.997644818 -0.518265275 2.549032431 c -6.287656587 -1.238851734 1.368841781 c -5.283266321 -1.516075011 0.428120209 c -2.680487457 -1.878900073 -1.265432927 c -1.406405539 0.645338543 2.688959797 c -0.076349145 0.713896346 2.185746911 c 0.881379741 1.338529290 3.009094621 c 0.538112667 1.887233004 4.260702743 c -0.785814788 1.813723366 4.717950731 c -1.769963189 1.187236422 3.931387897 h -5.500480918 -2.071836910 -0.496581034 h -7.315986352 -1.587365266 1.183214960 h -6.805826344 -0.315557254 3.269702671 h -4.515517591 0.505172090 3.760631916 h 1.931699762 1.397725873 2.677048337 h 1.311457971 2.367380756 4.882823290 h -1.063786089 2.236270329 5.696809411 h -2.798411189 1.127435238 4.308799024 h -3.176929681 -2.867686966 -1.169661933 h -1.605463752 -2.031122249 -1.477184212 h 1.764063111 -1.971519337 -5.334580634 h 0.789114710 -0.978758981 -7.431558859 h -0.935856254 0.818649978 -7.314255941 h -1.765817994 1.675740494 -5.106373089 h -1.933867366 3.119954535 0.951959606 h -4.299610622 3.356632619 0.095225205 h -4.933026470 2.314318345 -2.096702545 h -3.261476871 0.999592755 -3.407664139 h 1.716772794 -2.942579572 -2.975040193 h 1.764817729 -2.261812914 -1.303112660 h 5.367275939 3.158314369 -0.080415192 h 7.519306843 2.199019908 0.778658479 h 7.604965232 -0.116697382 1.708928088 h 5.570049778 -1.545099407 1.806439657 h 0.328755777 -4.940260250 1.936860654 h 2.825058308 -4.920945681 2.243082918 h 4.128823143 -2.864669038 1.721850932 h 1.814303171 3.342041892 0.208324700 h 1.772302203 2.589693639 -1.441939131 h -0.852690136 -2.905917352 1.114551267 h -0.203253146 2.011934816 -0.454417258 h -3.150669661 -1.312763699 -2.098843071 h 3.249139400 3.450136930 -0.885737728 h 2.879461256 -1.612400043 -2.576599646 ### Ph2Rc ### 90 Energy = -2578.7540736820 c -1.719306513 3.009319012 0.344357315 n -2.166675078 1.958446356 -0.559241274 c -1.461462113 0.834162325 -0.866776245 n -2.176058943 0.175291062 -1.859402673 c -3.367760562 0.857784818 -2.135899651 c -3.350380871 2.006244271 -1.295695049 c -4.465768912 0.619917829 -2.980588732 c -5.520604773 1.550698133 -2.962402937 c -5.491539600 2.689784653 -2.128335320 c -4.399317975 2.934182028 -1.277874213 c -1.445909504 -0.833021778 -2.561434445 c -0.111865127 -1.001801813 -2.082394474 c 0.733101859 -1.822674206 -2.853891252 c 0.262184435 -2.515527580 -3.985535696 c -1.079903778 -2.392451810 -4.379870164 c -1.941076286 -1.534148920 -3.672406934 ir 0.332365039 0.018745965 -0.366668383 c -3.715165410 0.189802157 1.484641387 c -2.443316199 -0.197180012 1.945350474 c -1.795323463 0.523383787 2.959931004 c -2.427890975 1.643499217 3.521177672 c -3.706071157 2.027829060 3.080353099 c -4.346525517 1.305400579 2.055827148 n -1.859758609 -1.403477685 1.434674323 c -0.704027926 -1.526194845 0.677606119 n -0.556254643 -2.892684649 0.508954030 c -1.591106861 -3.605839933 1.111056735 c -2.432571504 -2.649704191 1.716149676 c -3.571551954 -3.024669748 2.443695541 c -3.848350140 -4.400063568 2.528289585 c -3.013054192 -5.360537273 1.910625742 c -1.866496042 -4.980272083 1.191744848 c 0.511718794 -3.576573786 -0.200651375 c 2.282568689 -0.590349591 -0.133126967 n 2.980231831 -1.401161541 0.723496719 c 4.349571211 -1.305702291 0.474822141 c 4.513120949 -0.408823950 -0.613979935 n 3.218927552 -0.004165627 -0.966352862 c 5.803071261 -0.104259962 -1.082048926 c 6.896112758 -0.714130746 -0.440615058 c 6.721523533 -1.601462438 0.642921806 c 5.436011045 -1.907480032 1.121340474 c 2.448078100 -1.933393022 1.964240805 c 2.738008797 1.043763478 -1.808888256 c 1.362726150 1.350885718 -1.609018918 c 0.838418876 2.404680310 -2.383704613 c 1.628950752 3.119239094 -3.304840512 c 2.974839792 2.770090243 -3.492880056 c 3.536549920 1.719625501 -2.745286271 h 5.286484661 -2.585457777 1.975492209 h 7.602996434 -2.054244924 1.125062946 h 7.914696336 -0.483385576 -0.792660240 h 5.973810703 0.594762158 -1.909826956 h -0.225610445 2.676769481 -2.279629978 h 1.184777351 3.943063111 -3.889268274 h 3.597320027 3.308040283 -4.226736371 h 4.583391841 1.437162851 -2.917390285 h 2.666767504 -3.019395884 2.057532620 h 1.355281809 -1.763109118 1.976604362 h -1.218222362 -5.727164706 0.709254274 h -3.265819842 -6.429982422 1.994151322 h -4.736016835 -4.736653037 3.088021235 h -4.213748829 -2.269371153 2.920796259 h -5.336509512 1.617641681 1.685790046 h -4.201971145 2.905321746 3.527419803 h -1.903610995 2.218101465 4.300088005 h -0.800220582 0.212028186 3.299076046 h 0.917788326 -4.386276912 0.444403060 h 1.310522651 -2.855699018 -0.437182684 h -4.364580920 3.815908603 -0.620543183 h -6.337212297 3.396240133 -2.142152727 h -6.391075433 1.380925526 -3.616634478 h -4.520296560 -0.262281273 -3.631172951 h 0.951550908 -3.153975626 -4.563786185 h -1.460327814 -2.942888922 -5.255825881 h -2.978803052 -1.411119640 -4.009959505 h -2.543821254 3.280484664 1.033917818 h -1.412202759 3.901301005 -0.244975362 h 1.792073029 -1.923777622 -2.561430543 c 1.330140370 2.483209261 3.299582045 c 1.631450129 1.580092387 2.055270202 o 2.797192592 1.246832935 1.842460194 o 0.540081053 1.265463033 1.452486510 f 0.380619250 3.424265708 3.046628319 f 2.423048984 3.117042257 3.753715293 f 0.850644092 1.708830121 4.326011029 h -4.193333909 -0.376412312 0.669619644 h 2.899112270 -1.380647228 2.816806294 h -0.859976653 2.628687120 0.930588904 h 0.131546181 -4.006695016 -1.150994010 ### Cb2S ### 83 Energy = -2052.6384870880 c -2.858435409 2.579041903 -0.964948339 n -3.179694166 1.258878226 -0.444383094 c -2.278735373 0.273739116 -0.150128754 n -3.027531255 -0.812247153 0.278189469 c -4.400305957 -0.534520622 0.207345610 c -4.489361662 0.806704563 -0.250160779 c -5.569020676 -1.280720995 0.444103156 c -6.801213925 -0.638281203 0.237775573 c -6.879334691 0.704676751 -0.196419081 c -5.718225086 1.450000181 -0.454770387 c -2.296328079 -1.992864034 0.615744690 c -0.918286649 -1.939308090 0.244573454 c -0.152929226 -3.089708025 0.551393124 c -0.703420221 -4.202700701 1.218973922 c -2.053461878 -4.189545366 1.606379900 c -2.862120792 -3.076375262 1.305708732 ir -0.226760635 -0.043197644 -0.306842545 c 0.452124856 2.002635195 -0.289270549 c 0.793114824 2.592137070 0.957389549 c 1.257888035 3.909692697 1.129558214 c 1.436867521 4.710393600 -0.006445593 c 1.147344137 4.170032444 -1.273822225 c 0.666408977 2.855306713 -1.403643534 n 0.692606148 1.741046550 2.125968959 c -0.339194399 0.885737616 2.323694620 n -0.050325866 0.017007585 3.324618817 c 1.226325284 0.314187630 3.800779292 c 1.704982962 1.412530858 3.033158984 c 3.008991611 1.909949849 3.198042420 c 3.800231360 1.288964620 4.173212822 c 3.316770198 0.202300388 4.949394322 c 2.025568157 -0.312023851 4.772110833 c -0.874224100 -1.129849460 3.699439365 c 1.692831209 -0.594134036 -0.682729092 n 2.780748247 -1.036812934 0.016426016 c 3.869031409 -1.233909704 -0.841728447 c 3.424111139 -0.915858663 -2.152667430 n 2.080616335 -0.535453801 -2.008361028 c 4.306576979 -1.021710434 -3.241017968 c 5.619654914 -1.449071875 -2.976662015 c 6.051369746 -1.764319040 -1.669924845 c 5.176634036 -1.659565239 -0.575427253 c 2.802393277 -1.334027884 1.434279224 c 1.047794691 -0.226493687 -2.928840388 c -0.222228711 -0.009318309 -2.316849199 c -1.325936852 0.239100346 -3.151635128 c -1.169394150 0.304132859 -4.549216866 c 0.093431928 0.117686286 -5.133348161 c 1.206696743 -0.156084218 -4.321972047 h 5.505459377 -1.898801387 0.447375384 h 7.089111227 -2.094922269 -1.504944513 h 6.328211202 -1.537226021 -3.815540543 h 4.004830702 -0.780048883 -4.267730385 h -2.328310703 0.374806367 -2.720377349 h -2.049913565 0.499745774 -5.183043305 h 0.217502956 0.172558013 -6.226333593 h 2.187800453 -0.319861089 -4.785578049 h 3.195070793 -2.360366178 1.600958895 h 1.762793400 -1.290722854 1.809439997 h 1.659468132 -1.167757742 5.358590099 h 3.976200034 -0.251665001 5.706014489 h 4.827602710 1.649911621 4.339378877 h 3.386228748 2.735642853 2.578097945 h 0.443106299 2.473022037 -2.413866806 h 1.295109091 4.787077983 -2.176200961 h 1.795421507 5.746786697 0.097323910 h 1.459871280 4.305078498 2.138794139 h -0.474770602 -2.051044359 3.218846400 h -1.905069512 -0.971810795 3.329181452 h -5.769097257 2.489677930 -0.811747964 h -7.866414569 1.170173525 -0.345882028 h -7.730769566 -1.203224448 0.412249414 h -5.540114693 -2.333221608 0.753633502 h -0.078488149 -5.086579496 1.430199774 h -2.491050448 -5.049730160 2.138440324 h -3.910607794 -3.066582938 1.634051743 h -3.287621505 2.699957935 -1.983129542 h -1.758960937 2.680401608 -1.016799045 h 0.906116716 -3.125258347 0.243994998 h -1.326901015 0.990145459 1.856887153 h 3.434594312 -0.608200966 1.990305977 h -3.277761424 3.363444456 -0.298708392 h -0.884972637 -1.236182326 4.803160178 ### Cb2Sc ### 90 Energy = -2578.6939865570 c -2.051992616 1.717797044 -2.493925320 n -2.528440524 1.571199148 -1.127256262 c -1.947737579 0.784252954 -0.152401044 n -2.790153995 0.872298042 0.949213925 c -3.880272666 1.709226420 0.682452741 c -3.694615423 2.169320647 -0.650578422 c -5.012838054 2.113294739 1.412875563 c -5.915527881 2.994381723 0.791652647 c -5.709230671 3.464130359 -0.523756774 c -4.591436491 3.052002638 -1.269090219 c -2.536244489 -0.058331577 2.006470734 c -1.539439653 -1.022503178 1.686497610 c -1.357546017 -2.050787699 2.634893015 c -2.064884139 -2.082699437 3.852416001 c -2.976757824 -1.062228023 4.165144550 c -3.220357536 -0.038286118 3.233065301 ir -0.408281589 -0.564723209 -0.027537248 c 0.739333558 0.261881903 -1.717443369 c 1.172359639 1.596420380 -1.990287447 c 1.595217263 2.039885492 -3.266001245 c 1.725187135 1.139631071 -4.327435653 c 1.434283223 -0.212017466 -4.083341859 c 0.951124600 -0.608880709 -2.827611421 n 1.201774041 2.650208391 -0.982947754 c 0.265476806 2.899794496 -0.049181789 n 0.613099605 3.939368920 0.726635091 c 1.862170995 4.399095742 0.303698293 c 2.243047321 3.587576155 -0.793953755 c 3.489781084 3.761308534 -1.417348972 c 4.316252954 4.776769581 -0.919552611 c 3.925865479 5.590776602 0.172160235 c 2.693630114 5.406829618 0.812073256 c -0.051342671 4.291770969 1.976155110 c 0.697348546 -2.252904491 0.200768286 n 1.577268307 -2.769624392 1.115794162 c 1.861257096 -4.104410583 0.827823348 c 1.086173736 -4.463524675 -0.306985138 n 0.375514651 -3.305819558 -0.651801179 c 1.155334966 -5.770681766 -0.818782118 c 2.009465435 -6.684489495 -0.174120070 c 2.776728668 -6.316224109 0.951514000 c 2.711548769 -5.012184326 1.472442770 c 2.023691011 -2.120916645 2.336802784 c -0.765678778 -3.097309507 -1.471958069 c -1.402811334 -1.835937809 -1.250294048 c -2.609270519 -1.625500947 -1.954105127 c -3.116364880 -2.567282663 -2.867768499 c -2.427003294 -3.765811889 -3.108670914 c -1.244763257 -4.035976416 -2.400199105 h 3.305533454 -4.710650313 2.348466951 h 3.437426576 -7.058570248 1.427844873 h 2.078306896 -7.713060492 -0.563924452 h 0.571955409 -6.088996191 -1.691605810 h -3.188812679 -0.705963247 -1.784449761 h -4.061409245 -2.356614568 -3.396699355 h -2.808744270 -4.500281496 -3.836344539 h -0.707172715 -4.975149471 -2.583582773 h 1.757101248 -2.760495335 3.206222182 h 1.496373677 -1.154856349 2.428249979 h 2.399228551 6.005425522 1.686491137 h 4.614200134 6.368697917 0.539591371 h 5.306180132 4.931023675 -1.378093666 h 3.819172914 3.097057875 -2.227332758 h 0.696998782 -1.673541989 -2.715027490 h 1.558143565 -0.962882262 -4.882537071 h 2.051919185 1.490417009 -5.320007912 h 1.801622328 3.110303526 -3.428470616 h 0.526131688 3.821581121 2.801779306 h -1.079916733 3.879801667 1.961498305 h -4.425905288 3.406646457 -2.297758365 h -6.435751031 4.158903762 -0.975168573 h -6.807434728 3.322166684 1.349858562 h -5.207106031 1.752344004 2.430201051 h -1.895106002 -2.907808529 4.565306506 h -3.510331331 -1.059999982 5.129809015 h -3.924130805 0.766349545 3.486810681 h -2.920705134 1.692043296 -3.185160598 h -1.373802448 0.877067377 -2.729458531 h -0.648452196 -2.866769887 2.419992846 c 3.262211232 0.643293202 1.082754180 c 1.964372556 1.279565009 1.700425904 o 2.196490750 2.257322683 2.427686128 o 0.819012270 0.785019071 1.414516587 f 3.968677535 1.577413104 0.395400963 f 3.045195864 -0.386907636 0.232557576 f 4.078483093 0.185100670 2.072490944 h -0.639831992 2.300862703 0.075353202 h 3.118799723 -1.955809263 2.319905155 h -1.502912747 2.675884417 -2.629659233 h -0.093705159 5.395713734 2.079230214 ### Cb2R ### 83 Energy = -2052.6489846160 c -2.097197834 1.569424552 2.163393126 n -1.419912724 0.294368663 2.355795718 c -0.791689134 -0.430636086 1.385227913 n -0.477070489 -1.654234984 1.946736409 c -0.799461025 -1.663760907 3.312353376 c -1.419894088 -0.410230411 3.564553292 c -0.577513816 -2.565106901 4.369613336 c -1.003101187 -2.180186171 5.653013630 c -1.637079992 -0.939395926 5.887610162 c -1.856127125 -0.030667370 4.839870552 c 0.106215581 -2.624941670 1.069805347 c 0.397576492 -2.117957650 -0.230696786 c 1.005408283 -3.023169810 -1.128519915 c 1.306868971 -4.349624281 -0.761328546 c 0.979322308 -4.814341752 0.522985539 c 0.366753673 -3.950957638 1.450049372 ir -0.015529859 -0.070965119 -0.502147787 c -0.168033875 2.060124030 -0.459772377 c 0.568808624 2.756823727 0.538954997 c 0.598925508 4.157430364 0.677747580 c -0.168627946 4.928920277 -0.205249774 c -0.926617623 4.288876192 -1.207305132 c -0.911882294 2.889825433 -1.334761384 n 1.295405834 1.925857960 1.458417811 c 1.750916388 0.701821238 1.058735157 n 2.148912073 -0.022447484 2.140981231 c 1.835133741 0.701833708 3.287015444 c 1.295703965 1.946715773 2.858169044 c 0.803365159 2.879531565 3.788653331 c 0.876657478 2.525088259 5.142554286 c 1.420216851 1.284628633 5.564556723 c 1.912008460 0.350845819 4.644863402 c 2.802627830 -1.324312839 2.108550986 c 0.552708252 -0.028854261 -2.452054611 n 1.723282864 0.005863228 -3.152143861 c 1.466533191 0.009886873 -4.531661986 c 0.054115357 -0.055838137 -4.684072893 n -0.465832543 -0.079257545 -3.379464377 c -0.520584364 -0.083359189 -5.966171622 c 0.346166323 -0.036828651 -7.070770677 c 1.747038056 0.035792260 -6.911294176 c 2.330367902 0.061595928 -5.634155855 c 3.032997175 0.030336973 -2.525336542 c -1.773844362 -0.204615182 -2.841015767 c -1.806936383 -0.266438703 -1.416687700 c -3.055880818 -0.414111031 -0.790404669 c -4.239122741 -0.481700465 -1.549290480 c -4.189230706 -0.404226168 -2.950159584 c -2.952787139 -0.267811682 -3.601668880 h 3.422269350 0.125581800 -5.512298059 h 2.394750328 0.075674668 -7.801329417 h -0.082788679 -0.055078930 -8.085179986 h -1.605249359 -0.137553710 -6.121128870 h -3.116153690 -0.487964439 0.306234771 h -5.207132160 -0.599434422 -1.035307910 h -5.114149213 -0.455772646 -3.545917986 h -2.920738711 -0.215062132 -4.697348350 h 3.805981777 -0.266405676 -3.261491829 h 3.049318458 -0.706276660 -1.693669538 h 2.314568186 -0.620216506 4.967117203 h 1.446999984 1.046002435 6.639087435 h 0.496017983 3.228658826 5.899806539 h 0.369742306 3.836805404 3.467659345 h -1.513460544 2.419083077 -2.131090228 h -1.529147660 4.895843589 -1.903828444 h -0.161566881 6.027608573 -0.124432088 h 1.235205426 4.638067529 1.438168973 h 3.859387001 -1.225895119 2.438603118 h 2.748837942 -1.731745082 1.080355208 h -2.331290854 0.946297129 5.013419364 h -1.960818799 -0.679261800 6.907876792 h -0.839422813 -2.870530137 6.495905220 h -0.082659337 -3.533253020 4.220913949 h 1.779244698 -5.030764769 -1.488640861 h 1.185117343 -5.858499929 0.808512756 h 0.081478588 -4.336432728 2.438241689 h -3.159874048 1.468979289 2.472360129 h -2.042376504 1.840337136 1.092695169 h 1.236358314 -2.688697263 -2.154912673 h 2.093643665 0.482367234 0.019827042 h 3.274779390 1.046295652 -2.140968732 h -1.613171997 2.362347863 2.771042799 h 2.262922585 -2.023586447 2.779067763 ### Cb2Rc ### 90 Energy = -2578.7076475750 c 2.720179131 2.189041705 -1.132392648 n 2.240750351 0.925746326 -1.673921924 c 1.505568601 -0.002714026 -0.980469433 n 1.514896070 -1.155740170 -1.740125439 c 2.120437484 -0.922871002 -2.976425010 c 2.603376854 0.415591497 -2.922758525 c 2.264414647 -1.674982232 -4.154654074 c 2.914453137 -1.069892431 -5.244922578 c 3.412776112 0.249715819 -5.174135454 c 3.259933943 1.016216807 -4.004688297 c 1.037684579 -2.336092023 -1.081432171 c 0.548439589 -2.091614124 0.233582732 c 0.101467947 -3.212292248 0.957147860 c 0.137305454 -4.509936022 0.407834039 c 0.629928131 -4.711578531 -0.890678634 c 1.088846242 -3.618186022 -1.647318636 ir 0.386809261 -0.059028129 0.721864437 c 0.209666859 2.100403153 0.812795310 c -0.452920685 2.934154454 -0.125798529 c -0.303621640 4.335651109 -0.209590641 c 0.517083202 4.997698342 0.710917701 c 1.132138562 4.236093495 1.723340660 c 0.969953399 2.843344264 1.766240217 n -1.402665952 2.372636032 -1.076318855 c -2.630298383 1.953454612 -0.734456221 n -3.311454446 1.518398062 -1.812876200 c -2.458448869 1.602136308 -2.918778888 c -1.239421035 2.152370137 -2.447107862 c -0.147488629 2.343132908 -3.304376589 c -0.305134810 1.932955836 -4.633701722 c -1.524125818 1.382300469 -5.101860755 c -2.629788095 1.219189469 -4.257122743 c -4.647170276 0.929055043 -1.812878704 c -0.565687796 -0.231215163 2.519850702 n -1.839443245 -0.257908240 3.027235201 c -1.819952615 -0.257529059 4.422848581 c -0.455614568 -0.249896435 4.821082685 n 0.278303726 -0.244234995 3.630137507 c -0.123076671 -0.235451355 6.187149116 c -1.175556085 -0.234847998 7.120979322 c -2.526818031 -0.246735877 6.715200459 c -2.869160358 -0.255763031 5.351467761 c -3.064517851 -0.240896890 2.252920176 c 1.670386733 -0.231401747 3.352770553 c 1.961721214 -0.138028716 1.957722231 c 3.328095846 -0.146781759 1.597913080 c 4.347379045 -0.215306614 2.564090125 c 4.026612114 -0.294893213 3.929509212 c 2.678933176 -0.311234912 4.327441281 h -3.919904206 -0.256576386 5.024034246 h -3.324994118 -0.245448072 7.475129783 h -0.932246465 -0.222630289 8.195863856 h 0.917229452 -0.216214934 6.534680222 h 3.605031121 -0.118354294 0.531575252 h 5.403130124 -0.219293042 2.243552540 h 4.820713106 -0.357903091 4.691207728 h 2.434036097 -0.402196868 5.393539391 h -3.772967934 -0.992716409 2.661983005 h -2.860574557 -0.524213283 1.198652566 h -3.566206053 0.765789348 -4.610144905 h -1.600526017 1.061917473 -6.152996273 h 0.549009625 2.023731489 -5.323293361 h 0.790504304 2.777463235 -2.939682904 h 1.499820323 2.289251747 2.559256438 h 1.756218286 4.736179173 2.484419046 h 0.649367336 6.090701278 0.657356219 h -0.846094849 4.894681409 -0.991342155 h -5.309134469 1.509148269 -2.490984576 h -5.048734338 0.950642241 -0.782008941 h 3.622984975 2.054182939 -3.947311365 h 3.918255756 0.689805100 -6.049101027 h 3.029248992 -1.641615849 -6.180199590 h 1.854844453 -2.688790157 -4.244440098 h -0.222496442 -5.369114932 0.999618212 h 0.658763753 -5.723272077 -1.327772117 h 1.477615821 -3.787538807 -2.660279900 h 3.757336893 2.360790985 -1.490012840 h 2.717798607 2.128411606 -0.028466707 h -0.288517683 -3.067760149 1.979259589 c -2.023191102 -1.855911892 -2.589262340 c -2.188646818 -1.193700670 -1.175651448 o -3.214759785 -1.527232725 -0.560082195 o -1.298279580 -0.338887223 -0.873483280 f -1.903956178 -3.194063748 -2.501349578 f -0.965230301 -1.387494173 -3.293987428 f -3.139735517 -1.603195070 -3.355550771 h -3.007738251 1.955868653 0.292915974 h -3.545634504 0.763684400 2.315130033 h 2.079136004 3.049028503 -1.425775238 h -4.580001329 -0.128492222 -2.137578152 ### Ph3R ### 83 Energy = -2052.6719202330 c -2.756156147 2.447797601 0.674210839 n -2.808907415 1.457467980 -0.392327303 c -1.807499577 0.605103411 -0.749860792 n -2.290731142 -0.164469560 -1.792411439 c -3.617670038 0.188276663 -2.085607089 c -3.941073166 1.235308025 -1.182138786 c -4.584249485 -0.278907364 -2.996063787 c -5.846371419 0.335984668 -2.977597373 c -6.153079443 1.385592555 -2.081568499 c -5.201126452 1.850848539 -1.162329042 c -1.408383114 -1.153584020 -2.335582278 c -0.186508910 -1.277491093 -1.620819885 c 0.723735642 -2.241941573 -2.097909136 c 0.443536532 -3.037311763 -3.226408987 c -0.765050581 -2.867551923 -3.919190386 c -1.701727940 -1.915346073 -3.478157662 ir 0.111490392 0.192935501 -0.097424208 c 0.411367031 1.694925166 1.395338815 c -0.061712605 1.319956586 2.680961549 c 0.125680073 2.110136992 3.827909290 c 0.796770603 3.338791079 3.697278227 c 1.276295833 3.748953640 2.442399101 c 1.091719549 2.927575374 1.312810197 n -0.715830313 0.054153431 2.674724312 c -0.683887892 -0.660165089 1.483059684 n -1.331649704 -1.843600221 1.711152900 c -1.790481106 -1.886854556 3.033236406 c -1.400667293 -0.674466575 3.658199237 c -1.748713009 -0.425046288 4.997918748 c -2.473951308 -1.418716339 5.676675486 c -2.850322697 -2.626345840 5.047902348 c -2.516407113 -2.878463394 3.707761212 c -1.574592034 -2.920567105 0.761603355 c 2.116694848 -0.216907368 0.154357272 n 2.907435024 -0.646292841 1.177022098 c 4.264760272 -0.571001493 0.825333969 c 4.315956519 -0.080796216 -0.501957261 n 2.978123102 0.112174885 -0.882204209 c 5.538631233 0.161196648 -1.146538485 c 6.709251079 -0.130678813 -0.426911093 c 6.658420417 -0.636518645 0.891923907 c 5.434427394 -0.857942842 1.544506376 c 2.417915354 -1.055378229 2.486489760 c 2.452676887 0.526620373 -2.131808643 c 1.231421035 1.239876307 -2.119986796 c 0.555248010 1.518891549 -3.320792722 c 1.109005470 1.105904689 -4.539861576 c 2.332798523 0.409146825 -4.548808156 c 3.005056287 0.107454215 -3.353116272 h 5.403626089 -1.226117857 2.580799335 h 7.597944982 -0.849553621 1.426008420 h 7.687721783 0.048191099 -0.900122918 h 5.585354641 0.580582324 -2.161622958 h -0.405419308 2.055909910 -3.286748458 h 0.587842838 1.318548690 -5.486381868 h 2.759261936 0.064439902 -5.504624999 h 3.916083329 -0.508431260 -3.368989847 h 1.467273270 -1.608114120 2.361893463 h 2.246349357 -0.168522952 3.133230169 h -2.818528534 -3.810222575 3.206831626 h -3.420465205 -3.379534213 5.614389191 h -2.758848102 -1.244541402 6.726446289 h -1.486749719 0.509465378 5.508984460 h 1.498088053 3.269211080 0.343815170 h 1.805619864 4.711182935 2.343191628 h 0.948509266 3.971034793 4.586725619 h -0.219942065 1.788107994 4.818746593 h -2.653702885 -2.961712098 0.498311044 h -1.270582283 -3.887544649 1.215012118 h -5.434752589 2.657627399 -0.451510501 h -7.156195402 1.840287127 -2.100423756 h -6.618328967 -0.015695032 -3.680488356 h -4.386229614 -1.101865391 -3.693502062 h 1.175700656 -3.786967830 -3.570159910 h -0.987800965 -3.472966692 -4.812519367 h -2.628796742 -1.772881597 -4.048147675 h -3.114059825 3.426674416 0.291018503 h -1.708622150 2.545698186 1.015941748 h 1.686880838 -2.378133232 -1.575653706 h 0.887330412 1.758189585 -1.173731209 h 3.158358671 -1.729153550 2.960882087 h -3.398092294 2.131553199 1.524721826 h -0.981211373 -2.733400611 -0.152289786 ### Ph3Rc ### 90 Energy = -2578.7344929060 c -2.488868148 2.541381782 0.392287934 n -2.907270962 1.172517047 0.144084031 c -2.086145098 0.119612693 -0.143336369 n -2.911521239 -0.973843478 -0.344844533 c -4.252947996 -0.616616595 -0.183422673 c -4.242518890 0.771096528 0.121208866 c -5.470137066 -1.320388018 -0.220973372 c -6.650966646 -0.597000162 0.021261587 c -6.631496899 0.788256042 0.297853617 c -5.418792704 1.494937713 0.358116170 c -2.274165894 -2.210511049 -0.664397375 c -0.865404524 -2.181561151 -0.474586079 c -0.176709200 -3.361620427 -0.826896469 c -0.842859338 -4.506618098 -1.305160577 c -2.236198850 -4.488068900 -1.479144376 c -2.963550518 -3.325127699 -1.171355859 ir -0.070702934 -0.225995169 -0.079222656 c 0.700803658 1.737364567 0.099636162 c 0.970941553 2.130717667 1.439437926 c 1.598634661 3.342851376 1.772345915 c 1.910629524 4.240714760 0.734312160 c 1.604952597 3.910189821 -0.596815894 c 1.029831844 2.664052877 -0.906668696 n 0.454485381 1.196410778 2.393909708 c -0.175080375 0.072719305 1.858188668 n -0.861142782 -0.513979847 2.896323194 c -0.654733547 0.196909758 4.079096245 c 0.190682764 1.296290149 3.764892985 c 0.569133231 2.201313366 4.771714000 c 0.086736419 1.974268820 6.073570184 c -0.750987357 0.879044350 6.375006381 c -1.137773391 -0.029954124 5.374485150 c -1.732167924 -1.671515699 2.799254739 c 1.918140987 -0.919011453 0.112661921 n 2.320617730 -1.889475297 1.016210547 c 3.697735939 -2.101299611 0.964816234 c 4.188794420 -1.235691453 -0.032299523 n 3.082567632 -0.530284715 -0.521005161 c 5.549121652 -1.197762164 -0.373836308 c 6.406555719 -2.054982683 0.334779894 c 5.918270669 -2.916133389 1.346345620 c 4.554078794 -2.954615688 1.680314680 c 1.478511474 -2.606846443 1.959546228 c 3.282839185 0.502960516 -1.504112433 c 3.993055241 1.652677695 -1.114529839 c 4.269380973 2.645426933 -2.064844037 c 3.819353495 2.494666501 -3.389408596 c 3.116188344 1.337837625 -3.766972501 c 2.868937594 0.321281771 -2.829882349 h 4.179395294 -3.622139678 2.470859670 h 6.622193782 -3.571174079 1.884928796 h 7.482912273 -2.056009998 0.098192054 h 5.914631509 -0.520557443 -1.159830225 h 4.807295041 3.557232320 -1.758505830 h 4.015735035 3.287404990 -4.130573453 h 2.734042738 1.210409228 -4.791704073 h 2.314759758 -0.578441912 -3.122263810 h 0.443840241 -2.615435292 1.577965939 h 1.513688843 -2.127276812 2.962542797 h -1.797573202 -0.882592453 5.596073799 h -1.108885932 0.733940359 7.407006878 h 0.373598243 2.673079909 6.875935373 h 1.219443230 3.060628005 4.566533788 h 0.850284839 2.400681732 -1.960218938 h 1.847831854 4.615562417 -1.408918159 h 2.392230627 5.202565916 0.976375105 h 1.847565561 3.606188147 2.809616799 h -2.789384429 -1.372241919 2.971699524 h -1.440189515 -2.433065537 3.554712880 h -5.388913153 2.571425770 0.585140246 h -7.579556366 1.321568221 0.474185203 h -7.615643943 -1.129204893 -0.006603404 h -5.512183440 -2.399249826 -0.416866060 h -0.267185304 -5.410988442 -1.566880708 h -2.763410181 -5.369675757 -1.879414320 h -4.042456045 -3.291180889 -1.376091295 h -2.962694369 3.216408133 -0.351279174 h -1.390260950 2.598135092 0.277545480 h 0.924240603 -3.387260602 -0.748510582 c -1.627012100 0.961780369 -3.296372312 c -0.272304985 0.168970706 -3.342638065 o 0.249321570 0.032472162 -4.450143226 o 0.184102139 -0.291068257 -2.230716557 f -1.594713752 1.997661139 -2.403915973 f -2.663339060 0.154112018 -2.926818685 f -1.942356991 1.488466895 -4.491845175 h 4.288520734 1.777840279 -0.061029762 h 1.835200550 -3.654752106 2.039060592 h -2.781551416 2.850455269 1.419614024 h -1.638471031 -2.102370641 1.783259938 ### Ph3S ### 83 Energy = -2052.6713753930 c 0.271613945 2.578494007 2.668956332 n -0.458332675 1.341808524 2.911103013 c -0.707805708 0.361414679 1.999265604 n -1.407432903 -0.632818590 2.664964959 c -1.594440273 -0.280643379 4.012020189 c -0.982834368 0.992448202 4.159050794 c -2.197613932 -0.901677407 5.121885505 c -2.172403942 -0.214490972 6.346306960 c -1.566734484 1.055798558 6.478208435 c -0.957122002 1.681020551 5.380316049 c -1.753673228 -1.802572398 1.913547376 c -1.238117763 -1.802318039 0.586558303 c -1.523403463 -2.936342695 -0.201806258 c -2.268638745 -4.022704177 0.297933869 c -2.766829722 -3.981700231 1.609234247 c -2.517261501 -2.863881542 2.426572518 ir -0.267139774 0.020869947 0.008998325 c 0.649621872 1.866887385 -0.560428858 c 2.068804096 1.822484315 -0.520176982 c 2.885036245 2.873561426 -0.970241724 c 2.271255712 4.040574520 -1.457169991 c 0.870718477 4.137836956 -1.481588032 c 0.076153520 3.059807200 -1.044333970 n 2.561308731 0.615969647 0.063836346 c 1.611093306 -0.315428202 0.454662802 n 2.276136123 -1.315187309 1.112856591 c 3.648026181 -1.040306973 1.128403846 c 3.841061089 0.193667145 0.454917183 c 5.135130801 0.726696977 0.314860344 c 6.202831156 -0.005290663 0.860692071 c 5.999652519 -1.232398143 1.530346884 c 4.711502578 -1.770899944 1.676918084 c 1.706861769 -2.499884538 1.737445193 c -0.169751855 -0.493125055 -1.979097433 n 0.616708965 -1.330777290 -2.709487490 c 0.203581823 -1.358737692 -4.052149024 c -0.924023198 -0.506251378 -4.147609834 n -1.110114602 0.017735958 -2.857074588 c -1.632764670 -0.369354887 -5.351392019 c -1.150971938 -1.078918259 -6.463845642 c -0.005949921 -1.902296640 -6.375741755 c 0.687858677 -2.061541199 -5.164995759 c 1.724355888 -2.098644261 -2.155886855 c -2.072012075 0.949630392 -2.390246027 c -2.460548841 0.856383159 -1.031322971 c -3.305904240 1.827564025 -0.465447423 c -3.788075249 2.879973833 -1.259025121 c -3.411367006 2.957926933 -2.613797605 c -2.544673375 2.009006823 -3.182886451 h 1.571752687 -2.713656767 -5.100904448 h 0.346319823 -2.437752624 -7.271544572 h -1.682161863 -0.992248447 -7.424895395 h -2.538159677 0.249094852 -5.425183579 h -3.594184121 1.737468810 0.593622486 h -4.458439442 3.639812681 -0.827319647 h -3.775372019 3.791219871 -3.236365595 h -2.196587942 2.130044877 -4.218533826 h 1.966678739 -2.936817344 -2.838105843 h 1.419512271 -2.512377272 -1.175094663 h 4.543933005 -2.721959238 2.204127039 h 6.863567979 -1.774610639 1.946210942 h 7.224922353 0.393667370 0.762471924 h 5.326913480 1.677379024 -0.197044672 h -1.019005371 3.169783598 -1.068614571 h 0.389524970 5.060213810 -1.847585168 h 2.897099846 4.875183485 -1.811759321 h 3.980487425 2.807743000 -0.956399385 h 2.255388748 -3.402256930 1.393116376 h 0.643715699 -2.583470317 1.445933115 h -0.476442391 2.666534339 5.472435616 h -1.570421845 1.560610021 7.457235079 h -2.638309567 -0.683872304 7.227353965 h -2.669979687 -1.889486057 5.060602439 h -2.469037346 -4.898434589 -0.341501534 h -3.363405475 -4.818601995 2.006430392 h -2.937649005 -2.839794927 3.439744825 h -0.360936431 3.448918952 2.945215562 h 0.524360776 2.635183421 1.593029328 h -1.157615328 -2.976771105 -1.243115652 h -2.307669657 -0.111101998 -0.470300222 h 2.623459542 -1.459289051 -2.024924942 h 1.200872856 2.595491315 3.278344861 h 1.787067486 -2.425178034 2.843597771 ### Ph3Sc ### 90 Energy = -2578.7286127010 c -2.521072399 1.902061736 1.944271929 n -2.329738963 0.463903842 2.120290235 c -1.363040559 -0.273500563 1.506888417 n -1.621672322 -1.597561981 1.798503584 c -2.763547191 -1.707015300 2.602441401 c -3.207358914 -0.373551934 2.817539653 c -3.482477473 -2.790036211 3.140255570 c -4.620188332 -2.502669562 3.911539542 c -5.040612011 -1.174261002 4.143032742 c -4.341258750 -0.088728212 3.593325380 c -0.860228510 -2.575313378 1.082305409 c -0.059957728 -2.030243628 0.039555927 c 0.645006099 -2.981095262 -0.734096486 c 0.595168689 -4.363541615 -0.474957778 c -0.149601665 -4.845557875 0.613898149 c -0.883291732 -3.943840102 1.405651839 ir 0.124358361 0.109068564 0.121598113 c 0.306577347 2.163202827 0.655902667 c 0.935849122 2.343670069 1.921518703 c 0.960975814 3.573246146 2.604869076 c 0.392046293 4.700083081 1.986902962 c -0.163120346 4.582150224 0.701378886 c -0.203016088 3.333862379 0.052031812 n 1.552571262 1.152905569 2.411398601 c 1.442764920 0.025145027 1.597818381 n 2.268047070 -0.923690718 2.154935381 c 2.861368145 -0.432088298 3.320387410 c 2.415076393 0.907279747 3.484217223 c 2.870389694 1.672219033 4.573816964 c 3.758342843 1.066446023 5.479403699 c 4.187491050 -0.267669584 5.314608460 c 3.742109162 -1.038557623 4.227916703 c 2.607086489 -2.213567577 1.572623121 c 1.436549509 0.114046917 -1.481610326 n 2.796385893 0.369222894 -1.407211776 c 3.462480116 -0.033698406 -2.563969020 c 2.468712915 -0.517153933 -3.439318566 n 1.243807206 -0.391579823 -2.767659480 c 2.794563749 -1.022491976 -4.707425600 c 4.152780291 -1.025958471 -5.068144995 c 5.149157796 -0.536442192 -4.192481168 c 4.820028087 -0.031506514 -2.922441398 c 3.475183208 1.070683308 -0.328013632 c 0.016592334 -0.545484083 -3.515986271 c -0.983849013 -1.462911112 -3.167110018 c -2.151023488 -1.540104195 -3.945018799 c -2.313213119 -0.724661231 -5.075299048 c -1.298333101 0.180125264 -5.431696397 c -0.139915376 0.275447909 -4.651336923 h 5.598184956 0.337607422 -2.237189853 h 6.205089879 -0.554794104 -4.507603316 h 4.445730741 -1.421208936 -6.054312686 h 2.012260803 -1.397366210 -5.383536805 h -2.949919444 -2.235200215 -3.642071692 h -3.240627839 -0.777996545 -5.668433874 h -1.425327548 0.846730517 -6.299890766 h 0.632930466 1.022360330 -4.886530785 h 4.304773338 1.667421777 -0.761062318 h 3.891053515 0.367782825 0.425732878 h 4.065627148 -2.082944577 4.103414845 h 4.877156421 -0.714596045 6.048613947 h 4.121715024 1.651270874 6.339808015 h 2.553004953 2.709875406 4.731136018 h -0.651780727 3.262028739 -0.948995203 h -0.580122885 5.471814867 0.198954155 h 0.402359244 5.670544206 2.510220489 h 1.401958707 3.674143368 3.604912237 h 3.615503965 -2.509462878 1.927203778 h 2.623493647 -2.117893112 0.472779723 h -4.676062734 0.945280491 3.764650415 h -5.935297841 -0.984988131 4.757795698 h -5.197678038 -3.336994631 4.341465410 h -3.188398318 -3.831153755 2.959079257 h 1.160158769 -5.064810327 -1.112617135 h -0.168485420 -5.921731130 0.852202641 h -1.441041910 -4.318832724 2.274718320 h -2.505799719 2.135495798 0.862947021 h -1.720560490 2.475499346 2.453525404 h 1.284480452 -2.632621762 -1.564034782 c -3.373757821 1.449205720 -2.315253218 c -1.854645738 1.288596258 -1.997156011 o -1.666926628 0.412443073 -1.074242565 o -1.050750783 2.010826975 -2.587730635 f -4.072036211 0.294054498 -2.224589225 f -3.583380452 1.961071765 -3.544558935 f -3.920178376 2.321494583 -1.410038031 h -0.882277670 -2.075527592 -2.265024715 h 2.761779024 1.764700728 0.153699585 h -3.507335815 2.183575528 2.361204094 h 1.866559045 -2.995030929 1.844904197 ### Cb3R ### 83 Energy = -2052.6415044920 c 1.397677755 -3.068032156 0.374446351 n 2.175007397 -1.970467760 -0.181514613 c 1.759776318 -0.706316139 -0.484449844 n 2.856172438 -0.034481899 -1.004734448 c 3.978480126 -0.876358114 -1.022269493 c 3.531950867 -2.112971775 -0.493483950 c 5.318525489 -0.721010776 -1.421104783 c 6.171334560 -1.827524058 -1.276630193 c 5.715167457 -3.056875853 -0.750305295 c 4.380938741 -3.219099837 -0.347008491 c 2.645059647 1.306072571 -1.437819253 c 1.317258110 1.748033065 -1.212125301 c 1.006835837 3.059932197 -1.627694397 c 1.976132046 3.895686372 -2.214713081 c 3.285157485 3.426231364 -2.409546441 c 3.628952174 2.119110935 -2.024414160 ir 0.042199766 0.298566280 -0.347136084 c -1.168072798 -1.210959077 0.633021489 c -1.169108596 -1.130852639 2.050356093 c -2.065714883 -1.867867899 2.845853585 c -2.970742327 -2.744314027 2.220534952 c -2.971809925 -2.875656903 0.822686758 c -2.081125596 -2.109656120 0.045650638 n -0.222757508 -0.201485627 2.584372362 c 0.417701762 0.642165563 1.689605962 n 1.251894274 1.424572338 2.432327531 c 1.172043422 1.084463797 3.787071623 c 0.227427088 0.030518173 3.894183900 c -0.032140737 -0.559632040 5.145326954 c 0.652854215 -0.048350909 6.259962324 c 1.576766062 1.015034866 6.144698281 c 1.856970838 1.596312072 4.898579678 c 2.150739188 2.451119423 1.921656463 c -2.100841970 0.983424070 -0.474243149 n -3.047660932 1.186888168 0.492532641 c -4.251307985 0.660432513 0.045777308 c -4.038674430 0.181164961 -1.277749234 n -2.702371115 0.452240220 -1.588734129 c -5.061302910 -0.490516228 -1.971259351 c -6.292393606 -0.629832568 -1.316489758 c -6.507561950 -0.123278017 -0.009672211 c -5.488102924 0.525811942 0.697547550 c -2.809779200 1.755552328 1.808948313 c -1.876281910 -0.001320069 -2.659323914 c -0.512708812 -0.206872040 -2.307696754 c 0.323393172 -0.664214391 -3.352551965 c -0.168922825 -0.904290573 -4.644926157 c -1.521570679 -0.657278428 -4.954839717 c -2.386821021 -0.187718164 -3.959359857 h -5.640783631 0.896117632 1.722050492 h -7.492961053 -0.255932476 0.464312963 h -7.113396031 -1.153895731 -1.830897815 h -4.902369748 -0.910744110 -2.972770155 h 1.396311859 -0.825628482 -3.156047351 h 0.513309886 -1.266963362 -5.431635171 h -1.896909562 -0.810391942 -5.979134502 h -3.429156670 0.065763165 -4.203489122 h -3.553767797 2.554473928 2.011870964 h -1.788279412 2.181523431 1.835999920 h 2.589696279 2.410770663 4.795956021 h 2.092923008 1.386001506 7.044323891 h 0.467147563 -0.496711728 7.248984335 h -0.721981445 -1.404242016 5.265311427 h -2.096448954 -2.215499713 -1.052543594 h -3.676264065 -3.568492767 0.333538681 h -3.675881900 -3.324608785 2.837156236 h -2.093721531 -1.756612737 3.937873650 h 1.991139943 3.398924435 2.478498667 h 1.939215012 2.608120653 0.847577730 h 4.017983050 -4.171301725 0.067464908 h 6.416700001 -3.900524706 -0.653447099 h 7.224792520 -1.729073995 -1.583295042 h 5.706850342 0.219536722 -1.829823607 h 1.704528427 4.917860924 -2.526486282 h 4.047330842 4.073447897 -2.871947848 h 4.651072516 1.760231411 -2.197713678 h 1.473171575 -3.950420091 -0.295767489 h 0.342246812 -2.755314376 0.455026445 h -0.015706471 3.455794773 -1.493183433 h -1.217361021 1.738511591 -0.568636837 h -2.888912106 0.959999729 2.580689471 h 1.786632361 -3.335271620 1.380605198 h 3.207295603 2.129525700 2.045855007 ### Cb3Rc ### 90 Energy = -2578.7134763980 c 1.477093579 -2.359813722 -2.920880311 n 0.825816973 -1.137612031 -3.367651207 c 0.246811070 -0.208827059 -2.534713622 n -0.257706760 0.796391176 -3.361299616 c -0.034062225 0.482387192 -4.704169091 c 0.655271194 -0.763885471 -4.703134527 c -0.343479503 1.117525230 -5.919415631 c 0.040892486 0.481111469 -7.113205751 c 0.715346969 -0.757732499 -7.104596876 c 1.031898698 -1.399633131 -5.894481072 c -0.741499268 1.958068612 -2.690689234 c -0.590441072 1.865156906 -1.275892000 c -0.873118606 3.051185812 -0.557440403 c -1.361329972 4.214364831 -1.186999685 c -1.577955383 4.228022537 -2.575593714 c -1.249724417 3.094740801 -3.342511956 ir -0.021718295 -0.075231549 -0.620037438 c 0.547135081 -2.015434516 0.056286432 c 1.838441869 -2.069377955 0.650492772 c 2.403276601 -3.253489097 1.155900420 c 1.647236818 -4.438719025 1.116901670 c 0.351765948 -4.420792368 0.575032061 c -0.178558227 -3.224464413 0.052229245 n 2.534075806 -0.816932660 0.635559270 c 1.937046416 0.228147299 -0.056114701 n 2.782405284 1.292920567 0.053521094 c 3.875517326 0.971161504 0.856980981 c 3.721028154 -0.388431003 1.241614293 c 4.654347935 -0.982867055 2.109686235 c 5.734385911 -0.198623433 2.548306106 c 5.887913253 1.146804824 2.146313366 c 4.951462325 1.755350266 1.295323528 c 2.519479858 2.629392215 -0.451787134 c -2.783339884 1.361669537 1.294656498 n -2.670299748 1.792294330 2.569193968 c -2.771783103 0.681180505 3.415033212 c -2.941682489 -0.446631255 2.574759316 n -2.955622436 0.032766986 1.262128303 c -3.019650838 -1.747316257 3.090015130 c -2.955269756 -1.871014085 4.483688153 c -2.811964220 -0.740648736 5.327790924 c -2.712077495 0.557746511 4.811104493 c -2.317103699 3.145340415 2.986156866 c -3.079686207 -0.752151569 0.054342581 c -2.020360686 -0.789271356 -0.890155919 c -2.355833631 -1.558894334 -2.046577890 c -3.568994131 -2.240877906 -2.218592527 c -4.561083977 -2.196625864 -1.222812721 c -4.308936839 -1.433518344 -0.078867999 h -2.554317232 1.429221942 5.462106178 h -2.753912200 -0.888824013 6.417933738 h -2.999821401 -2.874648018 4.936017909 h -3.104446931 -2.613907174 2.418610758 h -1.610540744 -1.665880291 -2.850394016 h -3.738078809 -2.823545833 -3.140615288 h -5.516948159 -2.732180251 -1.341025535 h -5.065631782 -1.342041204 0.718757121 h -3.001789727 3.475800015 3.795251819 h -2.413090532 3.823649254 2.116391177 h 5.044595744 2.811139097 0.999494527 h 6.744539900 1.732239723 2.517863896 h 6.472084475 -0.645910577 3.234268158 h 4.542232431 -2.013922477 2.466766699 h -1.191460134 -3.239454198 -0.385517715 h -0.247821533 -5.347682469 0.550890989 h 2.079688061 -5.372846855 1.512419487 h 3.424736129 -3.281611702 1.558542272 h 2.149372205 3.269588268 0.376399686 h 1.728484777 2.563581209 -1.221250378 h 1.550768840 -2.370117291 -5.887749312 h 0.995905939 -1.233789572 -8.058040576 h -0.197048087 0.963630835 -8.075031078 h -0.873427827 2.077389242 -5.953717032 h -1.560944214 5.122974687 -0.591107765 h -1.977150383 5.126122185 -3.075290889 h -1.397679256 3.121767827 -4.430677141 h 2.121860434 -2.744353699 -3.736367808 h 0.728343325 -3.126155279 -2.630516140 h -0.633826665 3.063032380 0.519818267 c 0.643109400 0.480326382 3.765201996 c 0.305389798 1.015219846 2.336070655 o -0.259571896 0.143641391 1.593080398 o 0.643173897 2.185862498 2.104205312 f 0.229273824 1.363767434 4.723476455 f 1.988251777 0.351087900 3.891258967 f 0.088355769 -0.713851209 4.053779249 h -2.689018105 1.990240123 0.398534811 h -1.262119515 3.152728688 3.334291078 h 2.097975876 -2.142690347 -2.031012274 h 3.449160617 3.050350747 -0.890776719 ### Cb3S ### 83 Energy = -2052.6381022470 c -1.249421269 1.817723978 2.991565823 n -1.877422012 0.651951848 2.378873179 c -1.450679352 -0.012134015 1.263651975 n -2.329241034 -1.053718682 1.048985443 c -3.345512151 -1.040963236 2.016175917 c -3.048634459 0.054144912 2.868211267 c -4.486120182 -1.832134881 2.247077483 c -5.298287083 -1.502269883 3.342617117 c -4.992745589 -0.414743837 4.190371457 c -3.861735222 0.382866729 3.963955886 c -2.056717627 -1.907771846 -0.057983320 c -0.911176057 -1.512178889 -0.796295857 c -0.576755174 -2.328045486 -1.897636385 c -1.326700168 -3.469211233 -2.241937546 c -2.447375732 -3.829211172 -1.479457000 c -2.818380060 -3.045285601 -0.374695298 ir 0.007526493 0.291995291 -0.075590143 c 0.871900264 2.044388984 0.814740920 c 1.953948794 1.793847917 1.700333592 c 2.674242304 2.834963961 2.311578975 c 2.306644839 4.166530400 2.047034603 c 1.246648242 4.446434055 1.170038252 c 0.547547388 3.389572084 0.555163513 n 2.225626083 0.402921929 1.918502626 c 1.465770918 -0.510164685 1.203611054 n 1.869725234 -1.747578838 1.608466021 c 2.876219121 -1.646771878 2.573997460 c 3.112307670 -0.262636467 2.783757213 c 4.074173346 0.148514474 3.725801286 c 4.774504808 -0.850305962 4.421935669 c 4.534053112 -2.224978648 4.199537178 c 3.573228960 -2.646183751 3.267976378 c 1.330202498 -3.020197862 1.152640908 c 1.028378367 0.310418814 -2.010522542 n 2.054580989 -0.428787253 -2.543974667 c 1.844415931 -0.566305760 -3.910620157 c 0.658966189 0.159739991 -4.230704498 n 0.206414359 0.725100728 -3.036244038 c 0.142612573 0.144792471 -5.539603191 c 0.857828744 -0.576698456 -6.504563801 c 2.048641696 -1.276049903 -6.185531426 c 2.556845056 -1.291665422 -4.880544094 c 3.094600034 -1.072442188 -1.758257442 c -0.979636256 1.434646186 -2.687318545 c -1.321405065 1.352539153 -1.308151586 c -2.486812141 2.048980488 -0.919755313 c -3.253900824 2.780476309 -1.842034009 c -2.860230028 2.863172898 -3.192016700 c -1.707075613 2.195143889 -3.623543780 h 3.465608156 -1.856613677 -4.625125243 h 2.577875716 -1.830091649 -6.976843481 h 0.477158640 -0.607153725 -7.537675955 h -0.793648120 0.654817323 -5.799241364 h -2.803924005 2.026554824 0.136474071 h -4.161903689 3.307387246 -1.504637900 h -3.445185656 3.461555737 -3.908375166 h -1.368748600 2.299241220 -4.664359322 h 2.794721225 -2.112502184 -1.502926320 h 3.241630705 -0.502801277 -0.819680725 h 3.370704011 -3.713489823 3.092528696 h 5.105179976 -2.975891590 4.768113200 h 5.530658413 -0.548066263 5.163892776 h 4.284006448 1.204611186 3.933237020 h -0.280871611 3.616162161 -0.137123376 h 0.966273054 5.491630290 0.958307746 h 2.866357172 4.985801741 2.526345952 h 3.522537737 2.639297859 2.978896613 h 2.145250926 -3.650049589 0.734708713 h 0.569472667 -2.824335452 0.373654369 h -3.634629562 1.235126104 4.621341788 h -5.654504890 -0.183543090 5.039979483 h -6.197641105 -2.106968515 3.539703399 h -4.758094933 -2.675161152 1.601346776 h -1.028954349 -4.079267903 -3.110873598 h -3.039818316 -4.721598696 -1.736870042 h -3.691036353 -3.340805703 0.219830734 h -1.323694645 2.698231075 2.323815953 h -0.179415167 1.617653813 3.187872690 h 0.306205592 -2.101156401 -2.513702810 h 1.310633438 1.094975119 -1.168561270 h 4.042271283 -1.083182798 -2.333799928 h -1.758003248 2.032810949 3.950225356 h 0.860207140 -3.559609370 2.003104911 ### Cb3Sc ### 90 Energy = -2578.7109004570 c -3.123742347 2.361748302 0.221133136 n -3.153226510 1.195456820 -0.642374432 c -2.080176866 0.386109825 -0.940274778 n -2.572161272 -0.616023038 -1.781215392 c -3.942831728 -0.450657133 -1.989209485 c -4.308617730 0.713740425 -1.257842545 c -4.917222211 -1.176192533 -2.695663668 c -6.241338328 -0.700801406 -2.661545223 c -6.593465692 0.461837418 -1.943194933 c -5.626772930 1.186779213 -1.222853827 c -1.638605535 -1.628899497 -2.151072826 c -0.407995401 -1.495483730 -1.452275755 c 0.581234045 -2.458099013 -1.734534373 c 0.358123169 -3.490505938 -2.664311196 c -0.866693803 -3.576531918 -3.352671522 c -1.881425437 -2.635565214 -3.101487386 ir -0.246215779 0.269427922 -0.324315150 c 0.115309744 2.080382044 0.754499701 c 0.030223529 1.925763096 2.168625196 c 0.518298638 2.880808654 3.075272037 c 1.025979647 4.095863770 2.575003692 c 1.028662717 4.336238416 1.190275230 c 0.590388134 3.330381588 0.301622415 n -0.623565111 0.716180738 2.565885110 c -0.926203702 -0.183800905 1.552792744 n -1.732793358 -1.132614536 2.108567071 c -1.942932066 -0.868293659 3.461597148 c -1.235168353 0.327023142 3.764546506 c -1.287282202 0.865411317 5.061721432 c -2.038085920 0.173116542 6.028635078 c -2.722774514 -1.023078143 5.721670350 c -2.687607035 -1.561424632 4.424161275 c -2.270758843 -2.285004302 1.406379067 c 3.320313265 1.812595637 -0.498655621 n 4.350589944 1.216589010 0.127739857 c 4.599752585 -0.000578671 -0.510793450 c 3.689852776 -0.078752654 -1.593813636 n 2.918397007 1.082645745 -1.550844188 c 3.643483986 -1.187240788 -2.450260402 c 4.540813065 -2.226195718 -2.169534995 c 5.442907006 -2.158469508 -1.075522167 c 5.489501485 -1.046111164 -0.223496720 c 4.966155626 1.665302680 1.370132357 c 1.848159058 1.421917201 -2.467581729 c 0.499426143 1.121352347 -2.148493332 c -0.402503031 1.511015061 -3.184484703 c -0.010083031 2.118174083 -4.386223939 c 1.346330037 2.383811454 -4.643960069 c 2.281105779 2.025871894 -3.667653409 h 6.159114053 -1.007275639 0.647397713 h 6.113107792 -3.011067536 -0.880319272 h 4.532320503 -3.128278200 -2.802315841 h 2.909356733 -1.237221017 -3.267164811 h -1.479956796 1.326879724 -3.050573487 h -0.776248787 2.384822139 -5.134730262 h 1.669552962 2.858033854 -5.584896112 h 3.358905207 2.206168811 -3.818833108 h 4.689448623 0.928915039 2.154110168 h 4.558168093 2.661948436 1.630919763 h -3.223180586 -2.488557138 4.169337987 h -3.294354340 -1.540868723 6.508840822 h -2.089045984 0.578135540 7.052389467 h -0.771253468 1.796700706 5.326695280 h 0.622427880 3.518529646 -0.787296648 h 1.382701044 5.306629826 0.799812389 h 1.400866555 4.858154156 3.278073345 h 0.533421601 2.693062478 4.158175052 h -2.001050570 -3.213822769 1.951669630 h -1.816051083 -2.318486719 0.397780566 h -5.893735898 2.086098802 -0.647146612 h -7.640788676 0.804670899 -1.940168055 h -7.020259297 -1.255894307 -3.209112892 h -4.669434456 -2.090864595 -3.249055404 h 1.150038042 -4.234653442 -2.860219343 h -1.037252668 -4.374590236 -4.094126189 h -2.823342313 -2.686864681 -3.666223845 h -3.611237138 3.220689319 -0.288491525 h -2.064465953 2.607730555 0.434640650 h 1.546804574 -2.392804313 -1.208271309 c 1.534445183 -2.221440967 2.041141915 c 2.254635895 -0.929265364 1.514735756 o 3.289968952 -0.664986197 2.143445391 o 1.776397164 -0.290571978 0.514929053 f 0.889049420 -1.951763418 3.214410530 f 2.436900032 -3.194567931 2.294385098 f 0.615323748 -2.751114713 1.197429532 h 2.835522806 2.741310702 -0.173599137 h 6.067266113 1.732511298 1.239875313 h -3.654527501 2.152044961 1.176445535 h -3.377125875 -2.204664733 1.325412342 ### Ph2RcPh1R ### 91 Energy = -2579.1243430170 c -2.491803983 2.338567890 -0.771101037 n -2.476771395 1.038165054 -1.431049539 c -1.499832301 0.102494156 -1.329165182 n -1.766753711 -0.842191476 -2.325396799 c -2.966986076 -0.532679222 -2.991484195 c -3.405938261 0.685376676 -2.422146403 c -3.731257000 -1.187435081 -3.970586083 c -4.918879228 -0.559067698 -4.384661997 c -5.334563577 0.675613402 -3.837622693 c -4.584955377 1.318177209 -2.838087635 c -0.716423798 -1.698534112 -2.720280927 c 0.327837479 -1.890202007 -1.773986583 c 1.499768770 -2.585974307 -2.137669041 c 1.639262690 -3.088688673 -3.435726413 c 0.602404485 -2.894957745 -4.368236648 c -0.568719867 -2.198701361 -4.024105097 ir 0.255480428 -0.158514112 -0.258103737 c -3.901735508 0.352994696 1.555967694 c -2.591224329 0.379886072 2.066953725 c -2.078860321 1.531764943 2.681457740 c -2.883813579 2.677941371 2.777130566 c -4.202722060 2.655692598 2.291491719 c -4.710418395 1.494667262 1.678528869 n -1.844625529 -0.848205610 2.108226505 c -0.731916416 -1.205446402 1.383592430 n -0.413311464 -2.475226287 1.831845585 c -1.309352934 -2.915129778 2.810868746 c -2.227341474 -1.864048456 2.999421778 c -3.264768490 -1.943562551 3.940794027 c -3.355103964 -3.133519820 4.679405108 c -2.442077443 -4.198105043 4.482556866 c -1.400893693 -4.109804895 3.544814756 c 0.682617254 -3.318041395 1.372645391 c 2.207883126 -0.357295877 0.396533333 n 2.847069919 -0.678856208 1.557440133 c 4.233352244 -0.632353004 1.371738719 c 4.459346049 -0.273870740 0.017992120 n 3.183633564 -0.115520675 -0.549034149 c 5.773836825 -0.158186222 -0.467468705 c 6.825114604 -0.395635724 0.433916547 c 6.587448644 -0.740216323 1.782936332 c 5.278611764 -0.865033334 2.274897001 c 2.229937570 -0.715416269 2.873116512 c 2.744932250 0.504727539 -1.758868115 c 1.343559000 0.727571846 -1.815270233 c 0.839870561 1.401209033 -2.940277557 c 1.688634858 1.829606254 -3.980551443 c 3.064859479 1.570335393 -3.910491464 c 3.603020458 0.904427209 -2.794834859 h 5.082038603 -1.132043073 3.324292240 h 7.440020752 -0.913093678 2.458630006 h 7.862595879 -0.306340949 0.074443256 h 5.996133017 0.106900213 -1.508198066 h -0.241083480 1.606528170 -3.019518290 h 1.269445088 2.364295804 -4.848787379 h 3.735766805 1.892311860 -4.723003110 h 4.682995990 0.717537660 -2.752137654 h 2.365935533 -1.707801265 3.354919356 h 1.152553806 -0.493142900 2.764094894 h -0.698810137 -4.943444633 3.393816768 h -2.550713644 -5.118075220 5.078752438 h -4.155052667 -3.242185520 5.428941046 h -3.968582724 -1.110664408 4.085607202 h -5.742061422 1.476245870 1.291169874 h -4.839385007 3.550016240 2.388299559 h -2.472675245 3.586310793 3.243155117 h -1.058338234 1.526155338 3.086084426 h 1.122984196 -3.848849770 2.242147888 h 1.470042230 -2.693487094 0.913494842 h -4.911152242 2.271864983 -2.397497782 h -6.269110556 1.137914442 -4.192968576 h -5.541687423 -1.047683828 -5.150684518 h -3.440085755 -2.162636135 -4.384909876 h 2.555330309 -3.625564359 -3.727446616 h 0.714069377 -3.272087533 -5.397610579 h -1.326422659 -1.996189893 -4.792708541 h -3.501506957 2.538105223 -0.363806981 h -2.225446897 3.122522085 -1.512829003 h 2.299920208 -2.716395637 -1.392804354 c 0.582011751 3.751719886 1.695146503 c 1.090986896 2.404636725 1.081388503 o 2.286521520 2.157139243 1.098695675 o 0.082789716 1.680426157 0.675852575 f -0.553135018 4.203281615 1.109310371 f 1.513735998 4.703636870 1.599120286 f 0.306841573 3.557280801 3.018359969 h -4.284780551 -0.567532014 1.087805590 h 2.691495163 0.068753081 3.510568264 h -1.745961006 2.343357589 0.041662325 h 0.324882138 -4.071108313 0.637025363 h 0.031050263 -1.955097384 -0.649618970 ### Ph2RcPh1S ### 91 Energy = -2579.1308125270 c -1.294371991 3.008420284 1.309077794 n -1.937102595 2.259216351 0.234785233 c -1.412452770 1.184919589 -0.407944389 n -2.322217429 0.845901728 -1.402112958 c -3.433198950 1.707549155 -1.379136395 c -3.174877855 2.612025135 -0.320881669 c -4.594229060 1.816899556 -2.159457658 c -5.495626098 2.843139973 -1.826357137 c -5.241814752 3.735037023 -0.759628482 c -4.069347008 3.638941947 0.007745360 c -1.978430764 -0.184641211 -2.300621460 c -0.587386074 -0.424316005 -2.492223038 c -0.160872674 -1.434898431 -3.375228502 c -1.106291780 -2.242963553 -4.022780376 c -2.477895117 -2.041382230 -3.777181268 c -2.922041848 -1.017525790 -2.920994472 ir 0.379006328 0.167025717 -0.377267881 c -3.743265543 -0.263472682 1.287823602 c -2.459405277 -0.691685595 1.674229806 c -1.839474928 -0.174769131 2.822883240 c -2.505002353 0.804737381 3.576159307 c -3.782633033 1.249372442 3.192155101 c -4.401882180 0.714448469 2.047769449 n -1.826018312 -1.733836381 0.917965861 c -0.652055771 -1.648913305 0.195474578 n -0.463200039 -2.918839265 -0.311456977 c -1.496120730 -3.781374183 0.063967916 c -2.376736194 -3.022911191 0.858946027 c -3.525119273 -3.588204036 1.434643221 c -3.763554918 -4.945302899 1.165528473 c -2.882987832 -5.707256146 0.359395754 c -1.728137139 -5.140427746 -0.203331991 c 0.656555107 -3.408523676 -1.098279963 c 2.329252374 -0.523796770 -0.454630053 n 3.048307202 -1.470979091 0.213385899 c 4.413840884 -1.313054754 -0.049412651 c 4.540991581 -0.211254089 -0.932220469 n 3.230629975 0.242153782 -1.163360904 c 5.813594199 0.205843882 -1.358881215 c 6.925696232 -0.506912097 -0.881052710 c 6.787035997 -1.604078237 -0.001868010 c 5.520465021 -2.024352144 0.432671593 c 2.552425729 -2.288533820 1.309100460 c 2.746194380 1.503094410 -1.629054476 c 1.419681812 1.807914182 -1.211583413 c 0.902744244 3.059750782 -1.595824616 c 1.665901645 3.976724185 -2.346316798 c 2.960428251 3.634258547 -2.762157708 c 3.504540417 2.385238875 -2.413750337 h 5.403066855 -2.868652673 1.128613791 h 7.685499093 -2.133410643 0.352961172 h 7.933064560 -0.194319424 -1.198928836 h 5.958329530 1.060859534 -2.030233074 h -0.128384055 3.335302785 -1.320682501 h 1.237514892 4.955264746 -2.618997907 h 3.555756432 4.334237798 -3.369996294 h 4.506167651 2.114496355 -2.771673480 h 2.835259654 -3.352708840 1.165537241 h 1.453003026 -2.187951790 1.364588430 h -1.039735862 -5.736527040 -0.820923714 h -3.105606422 -6.770238723 0.174463383 h -4.654047290 -5.430103322 1.596379043 h -4.199611842 -2.992704151 2.067541613 h -5.398076382 1.067020235 1.736844558 h -4.302107961 2.015869237 3.790086325 h -2.011684476 1.222347504 4.467695261 h -0.843883046 -0.532493453 3.113768200 h 1.189876601 -4.204746592 -0.535109159 h 1.349050662 -2.577316774 -1.309557449 h -3.860327750 4.340340165 0.828813856 h -5.971965379 4.527899717 -0.532380829 h -6.416886692 2.957808082 -2.419204918 h -4.792742863 1.150521447 -3.010214606 h -0.779776015 -3.029498675 -4.721474698 h -3.222408697 -2.694036075 -4.261085602 h -3.994862624 -0.895866410 -2.714676989 h -2.036031401 3.207893275 2.107389097 h -0.893717969 3.967445073 0.915135895 h 0.917280023 -1.564249163 -3.556601077 c 1.650922870 1.109287446 3.673698251 c 1.862196419 0.956111968 2.130213521 o 2.961500341 1.105089183 1.628027630 o 0.714295787 0.616461558 1.599491183 f 0.607439102 1.933150297 3.956976067 f 2.741743715 1.586325791 4.272903048 f 1.363503499 -0.110983752 4.210557088 h -4.210243815 -0.687577934 0.385139919 h 2.985879602 -1.920124366 2.264224891 h -0.477832423 2.395540150 1.725715260 h 0.285997501 -3.831270517 -2.054777603 h 0.163227696 0.428964270 -2.306293259 ### Ph2RcPh3R ### 91 Energy = -2579.1662158190 c -2.003394015 2.873377046 0.148636840 n -2.371575338 1.753388785 -0.707794679 c -1.636025349 0.627294333 -0.897105370 n -2.298925179 -0.142056530 -1.832805004 c -3.502586169 0.479737652 -2.204495831 c -3.537562226 1.700638117 -1.477196452 c -4.566690080 0.133983275 -3.056588999 c -5.638912695 1.036071446 -3.156146965 c -5.662402312 2.249534199 -2.431345055 c -4.607116336 2.601612266 -1.575832075 c -1.528491414 -1.196190119 -2.416834619 c -0.197620846 -1.280132302 -1.914324066 c 0.668669899 -2.174511940 -2.567079733 c 0.230079893 -2.991219576 -3.627569552 c -1.103673704 -2.928049169 -4.056794452 c -1.991285959 -2.018483449 -3.455837290 ir 0.221057172 -0.020137312 -0.334168642 c -3.638275562 0.018512078 1.495818779 c -2.359919756 -0.067730282 2.074646875 c -1.931287752 0.864115773 3.033857430 c -2.796745606 1.903837374 3.409762140 c -4.077773116 2.000778136 2.837446033 c -4.495645674 1.063863217 1.873677699 n -1.554499006 -1.228564650 1.793699226 c -0.514667323 -1.393161358 0.901072183 n -0.103847758 -2.703594143 1.042927269 c -0.881011294 -3.364506201 1.999126943 c -1.804099316 -2.420728560 2.487102173 c -2.740308833 -2.738324823 3.481839338 c -2.719193052 -4.055761613 3.965914023 c -1.798205064 -5.011021538 3.471592642 c -0.860812696 -4.684775132 2.478028284 c 0.982538309 -3.391354360 0.360866196 c 2.251973339 -0.377009734 -0.076514412 n 3.057930905 -0.659193065 0.985127689 c 4.407395703 -0.497807858 0.637567134 c 4.436277159 -0.084016580 -0.715680449 n 3.093928315 -0.034161789 -1.118527309 c 5.642438920 0.217686461 -1.363455720 c 6.821056213 0.064993850 -0.614193767 c 6.793282875 -0.365609073 0.732901633 c 5.582720800 -0.650228204 1.386272366 c 2.603748992 -0.975591226 2.332008099 c 2.522595363 0.488027927 -2.306903340 c 1.345342395 1.263187826 -2.143979211 c 0.610045365 1.666826728 -3.276139043 c 1.057049711 1.314613729 -4.557033738 c 2.245604933 0.572828893 -4.705493766 c 2.982744665 0.148154609 -3.585542964 h 5.559063527 -0.968670321 2.439275153 h 7.740461462 -0.470551799 1.285335371 h 7.789372758 0.294096908 -1.086691235 h 5.666820707 0.574653512 -2.403221142 h -0.308633189 2.259363177 -3.140999687 h 0.486084734 1.620811104 -5.447673480 h 2.592376124 0.293662052 -5.713590469 h 3.870385157 -0.491045174 -3.707268816 h 2.868422960 -2.021115807 2.601322807 h 1.510100318 -0.826000814 2.383279726 h -0.154898620 -5.434738585 2.091524735 h -1.818300113 -6.036548881 3.873362719 h -3.436983182 -4.353726945 4.746600281 h -3.451347329 -1.986784742 3.855320779 h -5.494197139 1.142077399 1.414786199 h -4.755901763 2.814475644 3.142539172 h -2.459093677 2.643940610 4.152076508 h -0.927290007 0.775694840 3.469259030 h 1.538669725 -4.002229211 1.102760440 h 1.664428292 -2.648135552 -0.082956795 h -4.616881943 3.543326273 -1.007102311 h -6.523276340 2.928483872 -2.537683528 h -6.484690890 0.785398151 -3.815960990 h -4.585226285 -0.805767345 -3.622540118 h 0.937243995 -3.681326634 -4.116617616 h -1.460186941 -3.574846848 -4.874235256 h -3.025515603 -1.955335427 -3.817210758 h -2.892388532 3.206067525 0.719699373 h -1.620065801 3.714637295 -0.469096684 h 1.722326482 -2.238040403 -2.251150761 c 1.405830204 2.852827560 2.886001838 c 1.399994462 2.176481843 1.480791180 o 2.225509860 2.493051871 0.623542308 o 0.446370354 1.307764281 1.409474726 f 0.213505518 3.463944691 3.120890458 f 2.378876340 3.757910840 3.018633755 f 1.570850677 1.903614248 3.854098483 h -3.949362192 -0.730845163 0.750719661 h 3.077481745 -0.276378149 3.052224599 h -1.227160102 2.537137645 0.860325017 h 0.585998671 -4.044896003 -0.443463416 h 1.201410788 1.773944611 -1.147523018 ### Ph2RcPh3Rc ### 98 Energy = -3105.2313155580 c 1.058138420 2.363413418 -2.478803306 n 1.601532367 1.020238692 -2.365441599 c 1.155826757 0.058622312 -1.512220516 n 2.045584489 -1.000906304 -1.610689760 c 3.079098561 -0.692762954 -2.497010324 c 2.791277177 0.615315098 -2.969878809 c 4.230536123 -1.372497749 -2.932434453 c 5.063924218 -0.720419351 -3.856369576 c 4.768241613 0.577971072 -4.328238148 c 3.629873421 1.268266541 -3.883616590 c 1.676899112 -2.193640553 -0.930596849 c 0.553697549 -2.032642733 -0.069228058 c 0.005603224 -3.211311730 0.470389534 c 0.591082558 -4.471608484 0.256135804 c 1.735595076 -4.587609937 -0.547602510 c 2.273325975 -3.444604921 -1.164230425 ir -0.131988762 -0.108260959 0.079042652 c -1.277192052 0.697934554 -4.025433277 c -1.110328271 -0.490293969 -3.297044042 c -0.155585270 -1.451735627 -3.675430665 c 0.684981234 -1.190699004 -4.766957452 c 0.543910105 0.006970757 -5.492155120 c -0.441556078 0.940610778 -5.129396999 n -2.010611960 -0.791146775 -2.224361245 c -1.777761288 -0.753691525 -0.858216285 n -2.947327985 -1.269355252 -0.298960025 c -3.907197282 -1.520491261 -1.280087408 c -3.307064460 -1.215603101 -2.515493516 c -3.989337729 -1.378677463 -3.729190154 c -5.310972226 -1.851746471 -3.656751621 c -5.918244380 -2.155537741 -2.416538634 c -5.224266699 -1.998526488 -1.203288356 c -3.216461401 -1.669954701 1.071346031 c -0.880839331 -0.089436665 2.051193445 n -1.772525081 0.824346949 2.571087993 c -1.714132950 0.858895445 3.962718289 c -0.765293079 -0.110868997 4.344279374 n -0.292101292 -0.683851885 3.158819076 c -0.454737290 -0.347882364 5.691752648 c -1.133470865 0.427628487 6.645785438 c -2.088169056 1.400938785 6.264212718 c -2.396691681 1.634304184 4.913781347 c -2.774623029 1.587859033 1.841797122 c 0.530182434 -1.866955182 3.208578249 c 1.864340545 -1.867867370 2.776860616 c 2.603832402 -3.058667265 2.850689017 c 2.027222966 -4.229313754 3.370022743 c 0.698583958 -4.211659172 3.829883106 c -0.052747345 -3.029962327 3.748512229 h -3.126892336 2.401237026 4.614852539 h -2.594546344 1.994721322 7.042335807 h -0.911993244 0.279682454 7.715140919 h 0.291555492 -1.104417325 5.976052449 h 3.644190942 -3.067396131 2.488094287 h 2.614187828 -5.161262260 3.416705833 h 0.239147689 -5.125327892 4.241738459 h -1.100524922 -3.001765284 4.089880726 h -2.516909129 2.665664239 1.825976855 h -3.756858905 1.452485428 2.345718189 h -5.700182245 -2.232675333 -0.239141959 h -6.957795553 -2.520797054 -2.397920068 h -5.885719590 -1.987062476 -4.587214298 h -3.504765847 -1.140516817 -4.687594181 h -0.551624384 1.878443981 -5.698319859 h 1.213266448 0.213028164 -6.343058239 h 1.462820356 -1.919504321 -5.044858623 h -0.064657086 -2.378931271 -3.088033097 h -3.953914168 -0.989832977 1.550004413 h -2.278828982 -1.655733929 1.650552649 h 3.412521744 2.288193887 -4.232871503 h 5.449963720 1.064778289 -5.044244478 h 5.975096652 -1.231255139 -4.207483565 h 4.499097194 -2.366258923 -2.552011356 h 0.149754164 -5.364997835 0.727738288 h 2.203970426 -5.570387008 -0.719811079 h 3.127861133 -3.549136006 -1.845254602 h 1.407514065 2.814187101 -3.427661494 h 1.387903278 2.962255434 -1.606990749 h -0.886260554 -3.150099236 1.110348468 c -1.391649053 4.158989276 -0.646497377 c -1.439498864 2.597120885 -0.674850734 o -0.559554858 2.065408268 0.085292993 o -2.319054910 2.063796548 -1.366669575 f -1.828366980 4.681896872 -1.813654937 f -0.154015463 4.648045501 -0.416798163 f -2.207092973 4.626305409 0.344266372 h -2.034088878 1.423563306 -3.691160353 h -2.844850568 1.227436185 0.800106343 h -0.042626223 2.304814745 -2.516124535 h -3.624226361 -2.703556709 1.068505599 c 3.063368105 1.987503340 2.370370963 c 2.418737497 1.539550390 1.015327701 o 2.802083105 2.046282538 -0.032575340 o 1.539770320 0.621549245 1.251422433 h 2.284857044 -0.942833875 2.364469793 f 3.928903099 3.003783724 2.210445966 f 3.748585831 0.950026469 2.937503126 f 2.118313251 2.378773715 3.260634069 ### Ph2RcPh3S ### 91 Energy = -2579.1577275130 c -1.607444246 2.989712958 -0.428555995 n -2.216514263 1.765846150 -0.935633031 c -1.629111841 0.545043968 -1.012896603 n -2.518086997 -0.297908289 -1.656575113 c -3.715705466 0.382039365 -1.930574918 c -3.509819181 1.708761058 -1.465469428 c -4.951757123 0.011434517 -2.488950419 c -5.946785943 0.999808494 -2.574575316 c -5.729053241 2.319684569 -2.117228850 c -4.501267779 2.695893983 -1.550030946 c -1.943741296 -1.500542454 -2.181066706 c -0.568165829 -1.667595424 -1.847384114 c 0.128693686 -2.689575352 -2.520903397 c -0.520503411 -3.561075165 -3.416967429 c -1.895909676 -3.420734642 -3.657889659 c -2.614417972 -2.374627335 -3.050620582 ir 0.177183353 -0.285718951 -0.519006212 c -3.172981616 1.018774097 1.868894842 c -1.870906296 0.603897837 2.201474699 c -1.010074412 1.435831164 2.933094341 c -1.448079741 2.716187387 3.309174318 c -2.749566459 3.139721711 2.987637913 c -3.612200567 2.291043238 2.267838436 n -1.502400483 -0.762373120 1.936360867 c -0.698088030 -1.294819313 0.945392436 n -0.712146614 -2.661986909 1.153667120 c -1.514348917 -2.989099539 2.251733426 c -2.013134198 -1.775661840 2.759148361 c -2.847156103 -1.724943258 3.885616386 c -3.174437333 -2.953261508 4.480997339 c -2.684444032 -4.177798019 3.966700489 c -1.844196335 -4.220195101 2.842173004 c -0.026861839 -3.704492279 0.402448994 c 2.160685587 -0.961278331 -0.308668706 n 2.963381813 -1.719134364 0.491346668 c 4.315359853 -1.529296869 0.159109428 c 4.353436018 -0.596858867 -0.901429748 n 3.015588937 -0.292487244 -1.169867334 c 5.560585642 -0.167028951 -1.469369532 c 6.739165863 -0.705378573 -0.926560321 c 6.704854855 -1.637627299 0.137528443 c 5.491303170 -2.067892088 0.700383186 c 2.571240417 -2.354650753 1.741949566 c 2.478039193 0.845773673 -1.847686277 c 1.349226655 0.660285661 -2.683438016 c 0.635489012 1.799485609 -3.132185867 c 1.059188952 3.083375080 -2.770765000 c 2.216061711 3.246207025 -1.980637116 c 2.928329247 2.133993281 -1.512970502 h 5.468517162 -2.791979131 1.528445707 h 7.651902149 -2.035745303 0.535050926 h 7.711940418 -0.395017166 -1.339886242 h 5.580253246 0.558330880 -2.296555544 h -0.243280416 1.656632993 -3.781236674 h 0.501068489 3.968571211 -3.114761612 h 2.542826675 4.255764564 -1.684946356 h 3.773865268 2.255220074 -0.818966964 h 2.685594845 -3.457629723 1.681655310 h 1.530452935 -2.076215374 1.975287342 h -1.475183580 -5.176802798 2.443789617 h -2.969561541 -5.121474638 4.458305664 h -3.828216816 -2.964135318 5.367507165 h -3.221852549 -0.766739894 4.274466105 h -4.632241010 2.619365186 2.010706672 h -3.096004548 4.137747115 3.301670604 h -0.764768801 3.376278187 3.865622601 h -0.016805395 1.066510392 3.226203210 h 0.351950630 -4.462868456 1.118287127 h 0.821479598 -3.270973749 -0.148607424 h -4.322880741 3.717609421 -1.182930884 h -6.537724916 3.062887706 -2.201481480 h -6.924992427 0.733093958 -3.005302472 h -5.158775999 -1.010396729 -2.831911980 h 0.052180234 -4.355612529 -3.922830316 h -2.416135480 -4.108475108 -4.343469211 h -3.677139518 -2.240085121 -3.289888340 h -2.256473964 3.427956548 0.356051970 h -1.497118320 3.713063220 -1.264435826 h 1.209045087 -2.820156404 -2.333172857 c 2.110747832 2.990523481 1.888054612 c 1.712681645 1.530996672 1.499696868 o 2.243503460 0.607901145 2.117845296 o 0.830408581 1.489445628 0.562222556 f 1.433031016 3.935906495 1.192357496 f 3.431863529 3.185307427 1.658661299 f 1.874438608 3.202256028 3.203738942 h -3.834914404 0.339633097 1.308250799 h 3.210409325 -1.950590486 2.553221866 h -0.615850309 2.749762067 0.001078782 h -0.718054889 -4.182242368 -0.321950588 h 1.132710729 -0.331187420 -3.107167663 ### Ph2RcPh3RcPh1R ### 99 Energy = -3105.5940685850 c 0.583105792 2.141673804 -2.907788675 n 1.197331542 0.833872744 -2.725717640 c 0.968034752 -0.006191327 -1.681902224 n 1.961780589 -0.972990149 -1.750742360 c 2.820296749 -0.745936965 -2.831127716 c 2.327610950 0.424768820 -3.449001356 c 3.907047195 -1.463955710 -3.352454479 c 4.513192426 -0.945884477 -4.507761537 c 4.040081451 0.241173703 -5.115266189 c 2.938919767 0.942945629 -4.600293883 c 2.106216673 -1.848059619 -0.659884279 c 0.904430738 -2.338421010 -0.057278926 c 1.010247372 -3.159813505 1.100437128 c 2.261035849 -3.472480054 1.630249158 c 3.425223872 -2.940182448 1.038573615 c 3.359929045 -2.122178976 -0.099041124 ir -0.143076480 -0.072756787 0.083137055 c -1.861276870 0.272813231 -4.010074022 c -1.487340709 -0.807856837 -3.196715709 c -0.509975631 -1.728612765 -3.622673337 c 0.150553891 -1.525405863 -4.842068959 c -0.194391655 -0.425827187 -5.649417939 c -1.205170719 0.459377982 -5.239923674 n -2.210735064 -1.091028617 -1.987417068 c -1.798223560 -0.976649502 -0.670547517 n -2.766934069 -1.660948450 0.059343407 c -3.812076498 -2.086507957 -0.766373452 c -3.452990948 -1.728981700 -2.078421336 c -4.262504325 -2.040894415 -3.181050483 c -5.465647381 -2.711017698 -2.910231261 c -5.835019835 -3.063277776 -1.589753158 c -5.012269370 -2.762673493 -0.491909170 c -2.723840979 -2.093246844 1.451151036 c -0.967198990 0.145856847 2.034241250 n -2.090836446 0.886357774 2.337618147 c -2.218818995 1.082394726 3.714338951 c -1.142231281 0.405688253 4.310793504 n -0.407446554 -0.164911075 3.259130049 c -0.954509351 0.386662216 5.701734908 c -1.899147559 1.081820522 6.472155685 c -2.986047968 1.765131936 5.873210407 c -3.167962192 1.778891227 4.481505398 c -3.149433115 1.348708042 1.450219058 c 0.664293328 -1.058042146 3.621191080 c 1.988772543 -0.606318270 3.663492697 c 2.977122123 -1.425430822 4.233630461 c 2.632579937 -2.664632161 4.801403426 c 1.296123262 -3.105737410 4.770946519 c 0.309462788 -2.305729319 4.173705913 h -4.004766817 2.322654087 4.018735721 h -3.701761718 2.304577318 6.513782684 h -1.789559078 1.101332423 7.568148263 h -0.105339260 -0.143796633 6.156919281 h 4.018744223 -1.067834372 4.256306136 h 3.406618156 -3.288827321 5.277291253 h 1.018837977 -4.072179365 5.222522999 h -0.747681274 -2.617770010 4.178076916 h -3.122747999 2.453094334 1.351279893 h -4.128931700 1.050855000 1.882306172 h -5.307819453 -3.035372878 0.532253247 h -6.790835381 -3.583181429 -1.417629124 h -6.138531199 -2.966547253 -3.744111056 h -3.964061361 -1.765425275 -4.203222338 h -1.486195528 1.311994399 -5.879188808 h 0.325037925 -0.266354248 -6.607838252 h 0.935707895 -2.227098958 -5.165026789 h -0.274877036 -2.602577576 -2.995305232 h -3.364087484 -1.459070463 2.099977095 h -1.685969163 -2.056424897 1.822543920 h 2.574490513 1.857758724 -5.089426704 h 4.545533791 0.623815946 -6.016134058 h 5.373754562 -1.473986831 -4.947936780 h 4.264859972 -2.392704376 -2.884197734 h 2.342363801 -4.124439200 2.510102314 h 4.408075567 -3.150605720 1.490262995 h 4.266634983 -1.658413590 -0.512666336 h 0.852000453 2.532399670 -3.906462017 h 0.959132907 2.817089344 -2.112079055 h 0.098962636 -3.596175307 1.536959746 c -1.542929999 3.968767818 -0.834126819 c -1.581801048 2.403713617 -0.839054077 o -0.650980420 1.915151391 -0.078859971 o -2.446557545 1.831903861 -1.493678346 f -1.769266671 4.420661732 -2.083832231 f -0.374726451 4.472260883 -0.406282236 f -2.530348128 4.432207694 -0.027187391 h -2.641881655 0.963716825 -3.662206395 h 0.021566883 -2.482773511 -0.700579515 h -3.048948494 0.899189710 0.450174939 h -0.513724165 2.046297201 -2.870037560 h -3.088113873 -3.141237085 1.501169032 c 3.833683756 1.492540207 1.393470621 c 2.566209851 1.391770402 0.478867603 o 2.581951097 1.955799093 -0.609128634 o 1.652083008 0.653655733 1.027471607 h 2.222788387 0.389061588 3.275982882 f 4.804293268 2.209420790 0.820629171 f 4.332062645 0.243207217 1.650375111 f 3.538165645 2.058418050 2.592563639 ### Ph2RcPh3RcPh1S ### 99 Energy = -3105.6009446200 c 0.077131381 2.400719883 -2.661646936 n 0.755060992 1.108325464 -2.636025872 c 0.621932060 0.158168635 -1.679413156 n 1.501542764 -0.866395202 -2.020994419 c 2.224336043 -0.534939442 -3.174909231 c 1.740594957 0.734982704 -3.565436760 c 3.264086887 -1.169900598 -3.871392221 c 3.779059049 -0.505193740 -4.995752678 c 3.280331181 0.754559883 -5.399351240 c 2.259976231 1.400842822 -4.684476371 c 1.363346218 -2.095964581 -1.358192857 c 0.796591805 -2.048774071 -0.051860913 c 0.365487299 -3.248834777 0.556592484 c 0.536016562 -4.477251348 -0.091566847 c 1.152491094 -4.515195842 -1.356427189 c 1.554615171 -3.332051929 -1.998381092 ir -0.081479098 0.083090993 0.272203245 c -2.518031553 0.433733606 -3.263972346 c -2.016720894 -0.707436964 -2.616567549 c -1.190999313 -1.621121359 -3.296194689 c -0.778830719 -1.339580692 -4.606243651 c -1.234450851 -0.173308674 -5.248544308 c -2.117997011 0.695550805 -4.586279793 n -2.468595746 -1.046153981 -1.294752093 c -1.847234552 -0.863283751 -0.075676045 n -2.681837115 -1.470224573 0.847677828 c -3.846660952 -1.943274020 0.232474484 c -3.708388498 -1.673716479 -1.139940234 c -4.692594395 -2.033926802 -2.071998924 c -5.835313974 -2.672049816 -1.564970851 c -5.980165238 -2.941150664 -0.182653152 c -4.986615514 -2.584157301 0.743814636 c -2.454302008 -1.743957212 2.258595786 c -0.269830148 0.265686652 2.384078244 n -1.108247879 1.095889668 3.085648658 c -0.732964853 1.174672888 4.430901551 c 0.375513216 0.320292905 4.585172385 n 0.626962161 -0.222721734 3.319034570 c 1.009751247 0.137803191 5.823478659 c 0.486453142 0.857623904 6.908131664 c -0.626106997 1.721892888 6.756177976 c -1.258158688 1.897423218 5.515308534 c -2.340775778 1.713940274 2.613649702 c 1.556152223 -1.312193128 3.160943328 c 2.809037195 -1.116956717 2.561188292 c 3.675407450 -2.212077675 2.407946074 c 3.309986829 -3.479143568 2.892674464 c 2.076824057 -3.653283931 3.548366692 c 1.194803020 -2.569727735 3.684461011 h -2.112253996 2.581272150 5.400636746 h -1.000693032 2.275495135 7.631803038 h 0.955494085 0.753844979 7.899458316 h 1.875450106 -0.532915856 5.928429301 h 4.645823056 -2.057655027 1.910267184 h 3.995306788 -4.334274902 2.776159096 h 1.797327011 -4.639922534 3.952075729 h 0.226958140 -2.689093774 4.198401877 h -2.195857660 2.791675336 2.397968866 h -3.111752283 1.606056717 3.405150563 h -5.110659153 -2.788155942 1.817819406 h -6.895288681 -3.437929097 0.176867090 h -6.639136593 -2.966952049 -2.258054842 h -4.569185684 -1.817882456 -3.143406197 h -2.495748461 1.595649378 -5.097820813 h -0.910708738 0.047880632 -6.278236739 h -0.105130058 -2.035511918 -5.131201193 h -0.876034134 -2.542244930 -2.783846721 h -3.036278786 -1.051472336 2.903483008 h -1.382953362 -1.641992232 2.493534478 h 1.903287138 2.396592447 -4.984541707 h 3.716030635 1.251501300 -6.280507941 h 4.601579064 -0.968903123 -5.562903079 h 3.690266914 -2.125884351 -3.536703799 h 0.207127182 -5.408960990 0.394543713 h 1.297281988 -5.479602907 -1.869689369 h 1.944027107 -3.370317910 -3.025082870 h 0.226859741 2.861147799 -3.655549683 h 0.502462898 3.040142635 -1.863422634 h -0.060210010 -3.209256014 1.567311686 c -2.026226796 3.948061283 -0.410728909 c -1.928532726 2.393997352 -0.267285970 o -0.764798946 2.022486775 0.167648984 o -2.920083721 1.718737883 -0.526800776 f -2.607976579 4.246543461 -1.592714202 f -0.838679374 4.571474092 -0.354900653 f -2.808182613 4.433178987 0.584535117 h -3.195940820 1.107529486 -2.720302465 h 1.182291214 -1.256557714 0.705439299 h -2.696725409 1.203376887 1.701637410 h -1.006135053 2.245954685 -2.520315950 h -2.770361263 -2.786608152 2.471930277 c 4.126408862 1.218489878 -0.006826483 c 2.631922774 1.686801514 -0.072241113 o 2.334114574 2.621808816 -0.799175349 o 1.889358199 0.919497615 0.671522310 h 3.078180458 -0.118674380 2.202408278 f 4.926320249 1.967707372 -0.769139616 f 4.206216632 -0.075071756 -0.452904004 f 4.612327181 1.231007078 1.262433344 ### Ph2RcPh3RcPh1Sc ### 106 Energy = -3631.7095119270 c 3.216513265 1.167804505 0.890091671 n 2.454392451 1.785831171 -0.188489057 c 1.172363748 1.499594019 -0.574828458 n 0.872947061 2.425492233 -1.563982551 c 1.957171382 3.280269386 -1.788805936 c 2.970705461 2.863599432 -0.903232456 c 2.127216063 4.374781726 -2.649505967 c 3.363439939 5.039029448 -2.588706246 c 4.384601920 4.622131636 -1.699919440 c 4.206854448 3.526182362 -0.839428684 c -0.356497744 2.635139682 -2.286572941 c -0.531384325 2.042213953 -3.547576760 c -1.698539405 2.305888149 -4.280262728 c -2.681688151 3.168470428 -3.762068964 c -2.485244004 3.787029048 -2.515817847 c -1.314180411 3.530651499 -1.783841546 ir 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