4T (relaxed) C 6.6022231751 1.3290741635 0.0004475184 C 5.1901421626 1.3681351043 -0.0000814477 C 7.1112633072 0.0507284929 0.0010390213 C 4.5981383776 0.1040773629 0.0001663800 S 5.8537275517 -1.1459870763 0.0010433000 H 7.2287092777 2.2148352431 0.0002569158 H 4.6107258599 2.2853639508 -0.0004773744 H 8.1481522457 -0.2580510833 0.0014443880 C 3.2176765875 -0.2416564851 -0.0004898784 S 1.9735665454 1.0158779541 -0.0007165339 C 2.6250301705 -1.5111721883 -0.0004925319 H 3.2109022994 -2.4240965845 -0.0008134015 C 1.2280143142 -1.4892746580 -0.0007408677 H 0.6108407188 -2.3814728938 -0.0004632453 C 0.6801677637 -0.1966274998 -0.0007169725 C -0.6801677543 0.1966275237 -0.0007156436 S -1.9735665477 -1.0158779348 -0.0007165272 C -1.2280143050 1.4892746808 -0.0007359573 H -0.6108407012 2.3814729097 -0.0004563033 C -2.6250301618 1.5111722245 -0.0004869703 H -3.2109022804 2.4240966292 -0.0008052228 C -3.2176765986 0.2416565323 -0.0004871491 C -4.5981383869 -0.1040773354 0.0001680861 S -5.8537275812 1.1459870473 0.0010394028 C -5.1901421250 -1.3681351097 -0.0000780514 H -4.6107257996 -2.2853639410 -0.0004700755 C -6.6022231406 -1.3290742085 0.0004489501 H -7.2287092011 -2.2148353189 0.0002601911 C -7.1112633267 -0.0507285603 0.0010370258 H -8.1481522684 0.2580510039 0.0014407884 DE4T (relaxed) C 6.8230058542 0.3393599215 -0.2234042458 C 5.4486349597 0.6942535673 -0.2869339856 C 7.0606549575 -0.9901032471 0.0141008475 C 4.6080829511 -0.4168725825 -0.0847810214 S 5.5860011104 -1.8807506254 0.1812987303 H 7.6194019456 1.0639411880 -0.3655327117 H 8.0132091545 -1.4970663009 0.0928821779 C 3.1883800573 -0.5595074927 -0.0635798232 S 2.0621578880 0.8083561380 -0.1276520832 C 2.4623597328 -1.7587352186 0.0396398526 H 2.9500361906 -2.7262713147 0.0837151260 C 1.0769920768 -1.6002112057 0.0738454824 H 0.3788966513 -2.4269818456 0.1521081263 C 0.6564571171 -0.2641722797 -0.0056578754 C -0.6563675092 0.2639650078 0.0037561282 S -2.0620661222 -0.8085337758 0.1257481718 C -1.0768261876 1.6001146616 -0.0743254472 H -0.3787058612 2.4268923734 -0.1522696648 C -2.4621553275 1.7587395602 -0.0390360226 H -2.9497681876 2.7263651532 -0.0818463063 C -3.1882251931 0.5595031919 0.0635887735 C -4.6079313162 0.4169464429 0.0851867278 S -5.5858299453 1.8808112867 -0.1809968494 C -5.4484843496 -0.6940926430 0.2877689949 C -6.8228588206 -0.3391580169 0.2244365561 H -7.6192650556 -1.0636657134 0.3668907829 C -7.0604992623 0.9902699383 -0.0132589274 H -8.0130442470 1.4972548688 -0.0920129384 C -5.0199960468 -2.1196771708 0.5355199985 C -4.8508482068 -2.9502521122 -0.7537296723 H -5.7805879987 -2.6002991507 1.1643681693 H -4.0906847355 -2.1493630501 1.1150432980 H -4.0647753320 -2.5363480628 -1.3931488906 H -4.5827868734 -3.9853809743 -0.5104714199 H -5.7815404474 -2.9649519718 -1.3315876918 C 4.8493495178 2.9500599679 0.7545366744 C 5.0201360427 2.1198284111 -0.5347187087 H 4.0629345865 2.5356271596 1.3931847742 H 5.7795169574 2.9652062858 1.3332271395 H 4.5809171084 3.9850812550 0.5112172869 H 5.7813782446 2.6007721890 -1.1625285991 H 4.0914947205 2.1495073283 -1.1153320072 *********Constrained optimized geometries for 4T********* \theta = 0 C 6.0092007643 2.0568227288 -0.0072264172 C 4.6380368202 1.7165814732 -0.0073522829 C 6.8415622523 0.9614266854 -0.0017568668 C 4.4062006574 0.3400321051 -0.0017575368 S 5.9497341791 -0.5281768071 0.0034650164 H 6.3755433491 3.0781243689 -0.0112645139 H 3.8349167724 2.4462677660 -0.0117407235 H 7.9232688961 0.9410727967 -0.0012640594 C 3.1677620448 -0.3615177722 0.0004311566 S 1.6354569622 0.5169165791 0.0064772448 C 2.9323340027 -1.7438227032 -0.0022811431 H 3.7390620223 -2.4693432473 -0.0030634231 C 1.5801960597 -2.0939935443 -0.0008716825 H 1.2235876826 -3.1176832604 -0.0047738988 C 0.7094855056 -0.9911864804 0.0014902635 C -0.7091432492 -0.9912976830 0.0015246471 S -1.6353664809 0.5167508711 0.0065575945 C -1.5797357305 -2.0939255843 -0.0044918792 H -1.2230561648 -3.1177226400 -0.0103549245 C -2.9318388957 -1.7438425902 -0.0060775146 H -3.7384518405 -2.4693724662 -0.0095768074 C -3.1676121152 -0.3616547493 -0.0006069757 C -4.4061855242 0.3398033336 -0.0000545025 S -5.9497644442 -0.5280856060 -0.0003574244 C -4.6383704383 1.7163893861 -0.0010115477 H -3.8352293559 2.4460344182 -0.0009637827 C -6.0097513020 2.0565543451 -0.0017052370 H -6.3763517253 3.0777899180 -0.0027822149 C -6.8421983634 0.9612217546 -0.0016518531 H -7.9239080245 0.9408075222 -0.0020983197 \theta = 30 C 6.0751053406 1.9892190901 0.2487754699 C 4.6981005777 1.6755883215 0.2649655927 C 6.8795013563 0.8976612518 0.0136615825 C 4.4316566368 0.3237586323 0.0362625467 S 5.9528055016 -0.5555167048 -0.1946371100 H 6.4663054242 2.9890836566 0.4045296584 H 3.9137486690 2.4058141166 0.4340482779 H 7.9589935117 0.8619223214 -0.0491068435 C 3.1780734428 -0.3450594827 -0.0272842251 S 1.6693970791 0.5353476317 0.2441859540 C 2.9088906503 -1.6962271903 -0.2931348655 H 3.6964278314 -2.4158564665 -0.4904624601 C 1.5497611502 -2.0155626332 -0.3094391840 H 1.1620408734 -3.0026252641 -0.5350301105 C 0.7059464969 -0.9206866466 -0.0602169428 C -0.7068442119 -0.9203008782 0.0762516705 S -1.6680409310 0.5393552417 -0.2183246692 C -1.5520447159 -2.0172879023 0.3111919098 H -1.1653752523 -3.0069466073 0.5275164517 C -2.9110005515 -1.6976187480 0.2902504822 H -3.6996725618 -2.4186324397 0.4778147586 C -3.1785303099 -0.3444709736 0.0332508392 C -4.4313726652 0.3246921817 -0.0381096816 S -5.9539562317 -0.5559254163 0.1774908899 C -4.6959494217 1.6769811987 -0.2657240784 H -3.9104537501 2.4079881953 -0.4262450416 C -6.0729490740 1.9904131360 -0.2601556833 H -6.4627943346 2.9907070531 -0.4168645161 C -6.8789571179 0.8980779444 -0.0346619636 H -7.9588325996 0.8613095875 0.0190579763 \theta = 60 C 6.2688022705 1.7641862350 0.5072515622 C 4.8746935257 1.5474730685 0.5128167793 C 6.9875871984 0.6792835704 0.0567761481 C 4.5055154086 0.2778705572 0.0568177211 S 5.9550477018 -0.6483365004 -0.3745002485 H 6.7348005008 2.6911727281 0.8242933744 H 4.1477533561 2.2867231099 0.8318201336 H 8.0601356235 0.5826458306 -0.0462844991 C 3.2092865765 -0.2843408370 -0.0792411824 S 1.7704163766 0.6190777974 0.4094313461 C 2.8432365942 -1.5466217179 -0.5780265851 H 3.5754024181 -2.2618327460 -0.9375217313 C 1.4674478820 -1.7715395146 -0.5984495490 H 1.0044718668 -2.6768621900 -0.9755652596 C 0.6984245281 -0.6852296707 -0.1473500025 C -0.6981407050 -0.6868273346 0.1331486988 S -1.7718339913 0.6190158797 -0.4161788434 C -1.4656591781 -1.7740763951 0.5844437049 H -1.0014145840 -2.6801524682 0.9580053295 C -2.8415742728 -1.5495103999 0.5681310367 H -3.5726361225 -2.2653293154 0.9286996738 C -3.2092571917 -0.2859867309 0.0739005007 C -4.5061547062 0.2757762483 -0.0570376973 S -5.9524847975 -0.6434786901 0.3982351233 C -4.8778595551 1.5406944401 -0.5241331774 H -4.1530823727 2.2745630322 -0.8598982303 C -6.2715016619 1.7590621804 -0.5085577205 H -6.7395488890 2.6824293679 -0.8329940438 C -6.9873597040 0.6799010816 -0.0397354333 H -8.0591284863 0.5854981788 0.0731183870 \theta = 90 C 6.0059288698 -0.6888590430 -1.7831333108 C 4.7062853059 -0.1697224962 -1.5878307101 C 6.6293676635 -1.0834404135 -0.6251351159 C 4.2966414454 -0.1637714136 -0.2472795104 S 5.6019533087 -0.8223834184 0.7680837702 H 6.4767929961 -0.7640154107 -2.7588164869 H 4.0741374706 0.1920304378 -2.3917370914 H 7.6219029076 -1.4909092447 -0.4941184345 C 3.0818441081 0.2723588457 0.3232689380 S 1.8148099187 1.0117910466 -0.6858594209 C 2.6414612520 0.2157373744 1.6677581968 H 3.2697862062 -0.1775276236 2.4599922678 C 1.3464043743 0.6625345964 1.8664432408 H 0.8422631302 0.6157944038 2.8281876070 C 0.7153222964 1.2198164415 0.7272786736 C -0.6938456753 1.1212065944 0.4496802019 S -1.5741853446 -0.4362920469 0.5267283005 C -1.5608928632 2.1091980265 -0.0582486757 H -1.2150950930 3.1262072554 -0.1954428522 C -2.8529353537 1.6754773927 -0.3193690165 H -3.6443200382 2.3216587319 -0.6853669459 C -3.0642915761 0.3086406499 -0.0221250303 C -4.2838943788 -0.4001099372 -0.0906897009 S -5.7936543923 0.3854704679 -0.5848845719 C -4.5234080068 -1.7539836796 0.1945644893 H -3.7344621910 -2.4279986738 0.5067862345 C -5.8629636203 -2.1321957666 0.0260416796 H -6.2372722149 -3.1348013240 0.1954537691 C -6.6660156891 -1.0866683345 -0.3948788822 H -7.7265579357 -1.1151283621 -0.6081001165 \theta = 120 C 6.3506309144 1.2698938113 -1.0577679531 C 4.9688481243 1.3027939012 -0.7749227604 C 6.9476703044 0.0758706183 -0.7207100191 C 4.4871588262 0.1198190126 -0.2056484820 S 5.8121607875 -1.0464569141 -0.0390907907 H 6.8944323395 2.0984922704 -1.4990452912 H 4.3293952005 2.1550401725 -0.9784610475 H 7.9853870229 -0.2086223399 -0.8320441534 C 3.1678423957 -0.2023156466 0.2084049267 S 1.8528130688 0.9695274132 0.0485406817 C 2.6855314997 -1.3993115293 0.7653423228 H 3.3273007137 -2.2560607494 0.9419670665 C 1.3285803845 -1.3705084831 1.0840688489 H 0.7947931519 -2.1978654006 1.5397526015 C 0.6968431197 -0.1446376448 0.8140170672 C -0.6968431938 0.1446449183 0.8140136354 S -1.8528101780 -0.9695216417 0.0485356633 C -1.3285826607 1.3705149153 1.0840644975 H -0.7947972321 2.1978725126 1.5397490126 C -2.6855335635 1.3993154150 0.7653367227 H -3.3273045827 2.2560633638 0.9419613953 C -3.1678421353 0.2023180813 0.2084006320 C -4.4871587817 -0.1198206197 -0.2056490348 S -5.8121623558 1.0464540118 -0.0390956428 C -4.9688467840 -1.3027990379 -0.7749170427 H -4.3293925677 -2.1550450577 -0.9784522974 C -6.3506301575 -1.2699030944 -1.0577594394 H -6.8944309217 -2.0985045647 -1.4990319513 C -6.9476709667 -0.0758792320 -0.7207061111 H -7.9853882408 0.2086115734 -0.8320407812 \theta = 150 C 6.5510358628 1.3151479240 -0.4886988497 C 5.1428869522 1.3488415968 -0.3869837606 C 7.0811591262 0.0606266666 -0.2909167361 C 4.5747570640 0.1048437325 -0.1038647483 S 5.8484971277 -1.1196697618 0.0275840623 H 7.1598059603 2.1876043665 -0.7016028779 H 4.5489654786 2.2477865443 -0.5143398459 H 8.1204099938 -0.2391078874 -0.3144249693 C 3.2059883573 -0.2353581297 0.0803597280 S 1.9436361839 0.9996063378 -0.0287036773 C 2.6382765160 -1.4864604127 0.3613386362 H 3.2374498857 -2.3851193643 0.4631816908 C 1.2505759984 -1.4612989478 0.5161020613 H 0.6532183839 -2.3317185027 0.7661714201 C 0.6842109491 -0.1850520779 0.3658189672 C -0.6842109491 0.1850520779 0.3658189672 S -1.9436361839 -0.9996063378 -0.0287036773 C -1.2505759984 1.4612989478 0.5161020613 H -0.6532183839 2.3317185027 0.7661714201 C -2.6382765160 1.4864604127 0.3613386362 H -3.2374498857 2.3851193643 0.4631816908 C -3.2059883573 0.2353581297 0.0803597280 C -4.5747570640 -0.1048437325 -0.1038647483 S -5.8484971277 1.1196697618 0.0275840623 C -5.1428869522 -1.3488415968 -0.3869837606 H -4.5489654786 -2.2477865443 -0.5143398459 C -6.5510358628 -1.3151479240 -0.4886988497 H -7.1598059603 -2.1876043665 -0.7016028779 C -7.0811591262 -0.0606266666 -0.2909167361 H -8.1204099938 0.2391078874 -0.3144249693 *********Constrained optimized geometries for DE4T********* \theta = 0 C -6.2472195165 -1.3291323058 -0.2827491042 C -4.8382572685 -1.1616596856 -0.3694396571 C -6.9389063846 -0.1935795767 0.0522943489 C -4.4480630679 0.1599932264 -0.0836604626 S -5.8762419288 1.1524660603 0.2913639402 H -6.7343247749 -2.2794230087 -0.4805297418 H -8.0074039623 -0.0692432977 0.1680070636 C -3.1739056124 0.8015663552 -0.0513965217 S -1.6344471586 -0.0708567313 -0.0939526040 C -2.9256913507 2.1817505046 0.0629923863 H -3.7281354451 2.9106825102 0.0915972085 C -1.5768528206 2.5288205179 0.1185587596 H -1.2220163532 3.5496618505 0.2052945151 C -0.7055391972 1.4309299398 0.0372925391 C 0.7113241297 1.4285389344 0.0360062848 S 1.6328760031 -0.0767797297 -0.0969543596 C 1.5879893883 2.5220475862 0.1165436791 H 1.2391946764 3.5442657204 0.2105505186 C 2.9354309876 2.1680908894 0.0616090441 H 3.7405521747 2.8933617362 0.1063988850 C 3.1776337134 0.7862842760 -0.0488299561 C 4.4469267197 0.1373429335 -0.1059398032 S 5.9023706671 1.1610974776 -0.0299348370 C 4.8160205231 -1.2163806874 -0.2255608714 C 6.2270131759 -1.3824286676 -0.2477631300 H 6.6967045261 -2.3573404168 -0.3382184985 C 6.9427575173 -0.2167723267 -0.1530639803 H 8.0170299100 -0.0877476345 -0.1527328730 C 3.8899667630 -2.4061625097 -0.2831124017 C 3.4883008409 -2.9444857029 1.1066098602 H 4.3969781028 -3.2073210123 -0.8358710289 H 2.9870552031 -2.1721051362 -0.8587425701 H 2.9421753934 -2.1904759337 1.6819003083 H 2.8448080968 -3.8267677406 1.0055575401 H 4.3751291344 -3.2314647395 1.6823673580 C -3.4849131192 -3.1632205384 0.4661479466 C -3.9340252605 -2.3111014874 -0.7397424873 H -2.8989601271 -2.5709953594 1.1764496341 H -4.3513181523 -3.5678866260 1.0010097846 H -2.8655139629 -4.0037926891 0.1312316696 H -4.4731568616 -2.9594828143 -1.4429633908 H -3.0516598681 -1.9514086887 -1.2804394548 \theta = 30 C 6.2892749041 1.3179108754 -0.1294602251 C 4.8739229462 1.1917698639 -0.1568071279 C 6.9694716125 0.1282093813 -0.0787932231 C 4.4654333061 -0.1548949842 -0.1217837232 S 5.8869942277 -1.2235981214 -0.0514939938 H 6.7891543292 2.2815070783 -0.1628489804 H 8.0392841299 -0.0322755629 -0.0628427543 C 3.1796409669 -0.7720036507 -0.1395562700 S 1.6647341925 0.1108182507 0.1050740100 C 2.9012242183 -2.1432390403 -0.2978741059 H 3.6828336470 -2.8726118211 -0.4802268005 C 1.5478684539 -2.4719483070 -0.2443768096 H 1.1644986253 -3.4767131922 -0.3829847756 C 0.7022634748 -1.3667488023 -0.0619411422 C -0.7061208870 -1.3560729026 0.0989981380 S -1.6744624673 0.0753936219 -0.2980210738 C -1.5498018356 -2.4313882223 0.4183451077 H -1.1643656210 -3.4022362367 0.7088750587 C -2.9071463352 -2.1177513420 0.3691909421 H -3.6885820609 -2.8327715924 0.6028071365 C -3.1906929997 -0.7840352593 0.0196126234 C -4.4767875609 -0.1726724599 -0.0550858266 S -5.8877107482 -1.1644836149 0.3886399255 C -4.8938415034 1.1209543556 -0.4263037410 C -6.3038365721 1.2699427259 -0.3360968079 H -6.8085390469 2.1985047828 -0.5860393965 C -6.9728158725 0.1475093824 0.0800413556 H -8.0377651846 0.0145367069 0.2171937616 C -4.0156634476 2.2702580298 -0.8545936869 C -3.5530980892 3.1633227711 0.3150340865 H -4.5821471939 2.8870514919 -1.5645606754 H -3.1398104156 1.9092991880 -1.4046441208 H -2.9333978453 2.6017442962 1.0211637671 H -2.9633102706 4.0092080110 -0.0580579038 H -4.4137746247 3.5615777169 0.8636252532 C 3.6552348199 3.0112149941 1.1602337029 C 3.9805317980 2.4060707925 -0.2208563981 H 3.1156250099 2.2977311107 1.7917635831 H 4.5727792673 3.2969789184 1.6864656773 H 3.0318138210 3.9064657386 1.0492513550 H 4.4845253188 3.1699296966 -0.8277204571 H 3.0479264533 2.1735422796 -0.7459628262 \theta = 60 C 6.4373343749 1.1994689860 0.0332053303 C 5.0192075065 1.1527901647 0.0623068042 C 7.0476722251 -0.0038901089 -0.2161304113 C 4.5283619752 -0.1482165000 -0.1740259591 S 5.8878382878 -1.2747502811 -0.4226348556 H 6.9913767687 2.1211599411 0.1849676688 H 8.1053992166 -0.2151352869 -0.2988844418 C 3.2098702817 -0.6798070670 -0.2445800717 S 1.7566185209 0.2374681717 0.1864719653 C 2.8415136901 -1.9927637869 -0.6093506191 H 3.5720473902 -2.7287653578 -0.9264639161 C 1.4731558985 -2.2448606734 -0.5609079135 H 1.0226631525 -3.1946229459 -0.8285695462 C 0.6942358003 -1.1321985758 -0.2061400363 C -0.6915174737 -1.1180103093 0.1167915609 S -1.7943110584 0.1190627392 -0.5311460853 C -1.4401120440 -2.1530056720 0.7004892561 H -0.9624636832 -3.0146340733 1.1536066590 C -2.8150663338 -1.9339274304 0.7024732121 H -3.5243300633 -2.6199497747 1.1527502636 C -3.2171277830 -0.7225392996 0.1039343169 C -4.5440398752 -0.2123803868 0.0315158711 S -5.8359706104 -1.1477157196 0.8265684830 C -5.0862150348 0.9408163719 -0.5747454229 C -6.4878999776 1.0339767343 -0.3766957762 H -7.0801341349 1.8520383186 -0.7752807751 C -7.0343727740 0.0011433088 0.3437838340 H -8.0717552463 -0.1517334015 0.6104458763 C -4.3316025864 1.9994475890 -1.3397843136 C -3.8079822463 3.1484705455 -0.4537495706 H -5.0065647548 2.4190118712 -2.0967959613 H -3.4972432943 1.5557050623 -1.8941924497 H -3.1038665332 2.7796233759 0.2985261597 H -3.2914661947 3.8973426076 -1.0654958822 H -4.6336846552 3.6432985894 0.0693834959 C 3.9409253933 2.6388547539 1.8378378186 C 4.2030583517 2.3920578768 0.3377860377 H 3.3710529883 1.8156672284 2.2806498300 H 4.8840198168 2.7282899868 2.3883799132 H 3.3701965308 3.5640789803 1.9827944354 H 4.7435802418 3.2557490566 -0.0713002665 H 3.2479740058 2.3552781351 -0.1967568678 \theta = 90 C 6.1128288487 0.8012958823 -1.2755490426 C 4.7437360609 0.8943024130 -0.9426226909 C 6.7377251560 -0.3283390539 -0.7947648175 C 4.3149578907 -0.2154376573 -0.1715324892 S 5.6725804386 -1.3363716554 0.0982432043 H 6.6257605195 1.5503832457 -1.8687681343 H 7.7723928950 -0.6163999399 -0.9280602890 C 3.0476706335 -0.5550954728 0.3621865643 S 1.6195600717 0.4652149270 0.3093545176 C 2.7515246132 -1.7518163429 1.0655147037 H 3.4839462395 -2.5395382970 1.2070601354 C 1.4645777655 -1.8082948380 1.5792435523 H 1.0749958964 -2.6329063678 2.1632064096 C 0.6736325584 -0.6745721204 1.3214380775 C -0.7173772360 -0.4636075148 1.6146178073 S -1.8952614801 -1.1826956569 0.4570174775 C -1.2559777389 0.7596964345 2.0842543995 H -0.6917891857 1.4116853571 2.7460674646 C -2.5415895943 1.0427902629 1.6635975512 H -3.0968251278 1.9144609630 1.9925666201 C -3.0792749600 0.1263664019 0.7212697520 C -4.3420671988 0.1879567343 0.0849891597 S -5.4821190503 1.4531994036 0.6283578672 C -4.9500367782 -0.5891228216 -0.9263915192 C -6.2683516682 -0.1541467315 -1.2219077474 H -6.8830030774 -0.6437101946 -1.9731095089 C -6.7080166482 0.9178108721 -0.4907489293 H -7.6682353588 1.4130353170 -0.5247485494 C -4.3048090066 -1.7178118299 -1.6939418772 C -3.4423177490 -1.2495488910 -2.8820864936 H -5.0979892256 -2.3757655616 -2.0740921080 H -3.6925338544 -2.3448192392 -1.0335869645 H -2.6110018853 -0.6254123544 -2.5385532368 H -3.0231925113 -2.1053214273 -3.4273419102 H -4.0413384051 -0.6563914240 -3.5827307184 C 3.9074832942 3.2260392494 -0.3566707031 C 3.9072487519 2.0694337116 -1.3779552371 H 3.4825193793 2.9135512596 0.6018867089 H 4.9251465198 3.5889233880 -0.1772455839 H 3.3079816597 4.0586961918 -0.7379033896 H 4.3093442187 2.4361445247 -2.3299191833 H 2.8782596555 1.7564401379 -1.5799369496 \theta = 150 C 6.7225982882 0.2791694100 -0.6569442191 C 5.3437529425 0.6190791364 -0.6169658906 C 7.0199916413 -0.9649502212 -0.1623994647 C 4.5631825029 -0.4133787994 -0.0623501211 S 5.6013121416 -1.7865947143 0.3923948943 H 7.4763845722 0.9480849780 -1.0615134336 H 7.9867712229 -1.4462467642 -0.0967552011 C 3.1620304833 -0.5401353903 0.1712223963 S 2.0054500510 0.7894112228 -0.0239684277 C 2.4831352925 -1.6917379444 0.6082025042 H 2.9936959672 -2.6337461339 0.7763635378 C 1.1144171165 -1.5191088396 0.8103951971 H 0.4540749828 -2.3000054309 1.1725128852 C 0.6587724639 -0.2197381867 0.5395782748 C -0.6676599712 0.2760801235 0.5335014533 S -2.0404305627 -0.8248378693 0.3124859774 C -1.1149586309 1.6058244755 0.5328232834 H -0.4382030403 2.4439871481 0.6618647848 C -2.4954883328 1.7382424221 0.3891237614 H -3.0020205864 2.6969724334 0.3799594581 C -3.1918826467 0.5224290409 0.2593393346 C -4.5987590108 0.3571432719 0.0919623457 S -5.6050671084 1.8269918813 0.0868197565 C -5.4098041074 -0.7822723021 -0.0749109508 C -6.7836437079 -0.4433959499 -0.1970197309 H -7.5586330871 -1.1929787103 -0.3272418194 C -7.0509586995 0.9000789596 -0.1299459367 H -8.0106203444 1.3964183834 -0.1867706762 C -4.9483554028 -2.2160646285 -0.1759473648 C -4.5499844723 -2.6349540430 -1.6063249963 H -5.7675971457 -2.8617644887 0.1650465320 H -4.1130963182 -2.4091503331 0.5062573204 H -3.7120297516 -2.0351844759 -1.9752883313 H -4.2495319268 -3.6893489755 -1.6286852936 H -5.3898433292 -2.5028432592 -2.2973618690 C 4.8806567825 3.0647237255 -0.0521751317 C 4.8541412621 1.9532466841 -1.1223913559 H 4.2326668048 2.8145995168 0.7938827703 H 5.8962247931 3.2087917598 0.3327759417 H 4.5369022732 4.0156573530 -0.4762967417 H 5.4946078672 2.2583270770 -1.9601645267 H 3.8429119429 1.8672159295 -1.5349408749