(S)-3a, monomer E = -2579.787945784236 88 Si -5.90673879355532 -13.53233098902598 -9.45770407718763 Si -5.10041407620186 -6.93729565646822 -9.44288416920061 O -5.79054469153731 -8.24542230313725 -12.84251120984492 O -5.14611250520377 -12.22884308591750 -12.83443498841596 C -3.82530755300651 -9.47624189204548 -14.81545468757429 C -5.37525084950459 -8.79932843762597 -9.65831359288231 C -4.22123919369916 -11.42808859416007 -13.43859884184856 C -4.35170205987199 -11.06620938573004 -9.66796325792304 C -8.09858451474295 -8.82705020498604 -13.37375873241052 C -6.65154747295387 -9.40311800712288 -9.68735130257231 C -6.18990970940498 -10.12334242206390 -14.16669507239731 C -5.62834453854662 -11.66994680124903 -9.66420916126715 C -4.72612362198790 -10.35194818197399 -14.15430789837466 C -6.77071330358783 -10.84365475523876 -9.75852273653731 C -2.83019316342696 -11.64583000288583 -13.32771417441529 C -4.91782008876869 -6.13757291340051 -12.22694091431306 C -7.85836032718567 -8.64000035083144 -9.67288812256918 C -7.07986333539572 -10.99896287225791 -14.84233816277131 C -6.18016082086907 -6.91186532286572 -12.48865139176611 C -3.14546934777491 -11.82950216970054 -9.63360240638366 C -4.23124249662884 -9.62551417025114 -9.73301242351462 C -6.70606536110177 -9.04611184839872 -13.46061779138469 C -1.91333133601319 -11.24678090320584 -9.73008726367611 C -8.07544107106583 -11.40036010660644 -9.90650572236255 C -4.76274127721207 -13.56423623749033 -12.48006732469710 C -2.92393402023595 -9.06858949000123 -9.85476801946362 C -1.95290810973269 -10.78369198413062 -13.93605276570467 C -4.29159656584759 -5.50581965822119 -13.30027383647286 C -9.08841832319152 -9.22261188746729 -9.79317177244799 C -2.41516424645379 -9.68833590458676 -14.69786790474038 C -8.96596220268847 -9.68923537829302 -13.99617911922404 C -4.27790298685888 -8.40203227246593 -15.62172023911107 C -6.63034850521470 -14.97802452376752 -13.32696968040195 C -4.34500405670402 -6.08475374142312 -10.94532838804233 C -6.02942817755390 -14.33951044373521 -12.24330182301794 C -1.52446171747480 -8.80339483984495 -15.35106399039220 C -8.88851536695472 -12.71295349265037 -16.16739377231323 C -7.82347652395605 -15.67298783782979 -13.17185383312377 C -8.49166041177812 -10.78569371133046 -14.74888007395795 C -6.61445107670857 -12.07412256790574 -15.64004352620244 C -2.53169175368070 -4.73785764705702 -11.85549775218181 C -6.63087243504104 -14.38644139679897 -10.97451767678957 C -1.80050546022076 -9.84496634120791 -9.86596170780763 C -3.10165270922455 -4.81110609094138 -13.12188423911966 C -9.19859222308420 -10.62404145776472 -9.93558425586695 C -9.37183861224690 -11.67070029122468 -15.41612393710425 C -3.14970288307673 -5.37048911598224 -10.78199400389315 C -7.82922303561442 -15.10042936438647 -10.83464695457125 C -8.42231177950124 -15.73933233682623 -11.91858298162590 C -3.38677621109460 -7.57143271502504 -16.25494981263790 C -7.49535626850473 -12.90470931867621 -16.28734542545376 C -1.99572949391410 -7.76220783319908 -16.11145071499001 H -8.48607275924983 -8.00344756728057 -12.78457523784168 H -2.45236594505846 -12.46844890271865 -12.73087726493021 H -7.79728768910666 -7.56394032840786 -9.56604391574405 H -6.74360851578479 -6.45917319311402 -13.31741156006846 H -6.83189884953807 -6.92880277489198 -11.60194037464700 H -3.20862221735624 -12.90582858435859 -9.53089859608899 H -1.01908100970897 -11.86351992537950 -9.71104557253171 H -8.18237172816084 -12.47289271187975 -10.03072270672557 H -4.18530713546601 -14.01311528092222 -13.30116457313862 H -4.12641473470902 -13.55150172424102 -11.58213506670799 H -2.81457533925535 -7.99573137232075 -9.97352662482618 H -0.88190385475740 -10.93992961536859 -13.83254274867847 H -4.73615121977209 -5.57434888768969 -14.28947600357650 H -9.98300284956636 -8.60607012421823 -9.78834651755217 H -10.03845855644272 -9.53194870990372 -13.91136749663190 H -5.34789323387792 -8.25352405111498 -15.73742327159208 H -6.16331066957543 -14.91483602075838 -14.30608622255000 H -0.45491255851567 -8.96924793373177 -15.24466841329638 H -9.57316980939774 -13.38270123130087 -16.67954405512205 H -8.28387297589235 -16.15959723552019 -14.02682465931398 H -5.54276754572011 -12.22344374739129 -15.73755651379332 H -1.60533774051629 -4.19118177441158 -11.70323668027858 H -0.82294346980060 -9.38527580465972 -9.97698728276581 H -2.62123957643020 -4.32991208848109 -13.96886120877530 H -10.17391862850275 -11.08338514127412 -10.06603797327081 H -10.44291441463737 -11.50403878145280 -15.32792145112583 H -2.69078974739343 -5.31123827419792 -9.79701588741405 H -8.31016820307588 -15.15541370667351 -9.85998667176747 H -9.35159253255155 -16.28578251923263 -11.78442303070828 H -3.75463511170358 -6.75967432847959 -16.87722862813495 H -7.11773091208529 -13.71742730684506 -16.90249162224187 H -1.30293744401795 -7.09253168323220 -16.61263803027896 H -6.35851535054511 -6.24371213914204 -9.07099764845631 H -4.14710072921733 -6.72066732459802 -8.32366760736836 H -6.88178446940503 -13.75058440290405 -8.35768055093364 H -4.65541180344561 -14.22510676679620 -9.06216184901642 ---------------------------------------------------------------------- (S)-3a_E, dimer1 E = -5159.561255288919 176 Si 10.63275199880941 7.34448000078556 14.48534401002691 Si 16.06294599691102 4.18330698756923 16.65521301104589 O 12.15016999616174 10.49601602539169 17.55273799839041 O 14.40544695677455 7.20488598150082 18.75963793998146 C 14.50445900267836 5.05810602349714 16.05686301528170 C 11.18320805788703 6.74677501496749 20.48357808188020 C 12.93809896161803 8.78689301688836 19.70702596868378 C 13.22286412678880 7.46012102084866 19.43334918055842 C 13.71535199025764 8.11087303229269 14.01023304134487 C 13.48264800156992 6.93401102522044 14.81171703356397 C 13.44824703105720 10.58457292250951 18.05107994978764 C 10.90310400925679 8.05841298063702 20.87482903842858 C 12.17429299714659 6.48976496062423 15.12958995039184 C 12.05507799359671 5.36938098154728 15.97668596729911 C 13.17651100663407 4.60243504721273 16.37615307439639 C 10.76103502210641 4.96642206956260 16.46227909440025 C 11.77476097729629 9.09580800459147 20.46827894646164 C 13.81660100150840 9.87491299232447 19.17270397698214 C 16.52456500224524 6.02446293881768 18.83018203528167 C 15.07139997926460 10.15490802911751 19.78097002698123 C 15.04217901304278 5.97261802126968 19.15003900076962 C 14.64386199774595 6.23209398078707 15.30354198076074 C 11.83378599928175 9.39477498457239 16.75012201900422 C 12.33332089050064 6.44374295257352 19.80051782082684 C 15.91507402396258 11.12171497216096 19.17751997685403 C 17.07164699232632 5.25557905108156 17.80998396786703 C 19.26115000040458 6.09087800491822 18.43864800390731 C 14.94242602130526 8.60052393856172 13.80341690940732 C 15.47683499455023 9.56275901992224 20.99438501390313 C 9.77889996562906 8.35995100896807 21.67942793329155 C 9.73566000025313 8.37010801067766 15.75032199552953 C 11.46822902130744 10.42337899759793 20.86264604519545 C 17.50642499366739 10.84189001833479 20.96775401076320 C 10.32820000281630 9.22558701679351 16.68609396362103 C 17.31042000167795 6.80896402887943 19.60078500524158 C 16.07012199197699 7.94751403890995 14.30714205492345 C 18.45927899998289 5.29419399168885 17.63829800473059 C 15.52823701195060 11.74776696856515 17.99016897133380 C 14.29949495604110 11.47940709089903 17.45613007962753 C 8.33629099968494 8.22828298930767 15.78035300852573 C 16.66392301425902 9.90812995623439 21.57403696724809 C 10.59855396942580 3.87072589455985 17.24987985416199 C 18.70771099510496 6.85345399104189 19.41521699479696 C 7.53873099888984 8.91670700246635 16.66427900486217 C 15.94297000179342 6.79664098351701 15.03609797358650 C 12.95149496990726 3.41443689381621 17.15553785379507 C 11.71072204753815 3.07402815409877 17.56407119427737 C 17.16185198657428 11.43108500971560 19.80901700964435 C 9.54394500057741 9.91259198648158 17.59268503356223 C 9.52664002726371 9.66963099689498 22.04433105448169 C 10.37514798216127 10.68536900191240 21.63636495107512 C 8.12763700402061 9.73625000539307 17.55387198444964 H 10.95419076377237 8.16608784970475 13.29164142569523 H 9.67321917670438 6.31184398608600 14.01693248558404 H 15.75998439403196 2.89202250788236 17.31908645715615 H 16.93870539865158 3.86417045219514 15.49675426160176 H 10.49205240647442 5.95138842154219 20.75070251179378 H 12.86072767669897 8.62803060955490 13.59282831810630 H 9.89638177285228 5.57702159366618 16.22150956748852 H 14.91194521425211 5.83730150276912 20.23350832482948 H 14.56584744742559 5.12142431765504 18.64721378713255 H 12.29249769566601 8.47389204810308 17.14235498628082 H 12.24070449834300 9.54300052004411 15.73467786966385 H 12.53024071052498 5.41770483791271 19.50398690849914 H 20.33639766578838 6.09740871061536 18.27597195552354 H 15.07029470170276 9.50646729716629 13.21622439739323 H 14.81592279529333 8.84074768215468 21.46724448769059 H 9.11982126402578 7.55533306638030 21.99312106434717 H 12.12973136661005 11.22582598292995 20.54955988678955 H 18.44882197426674 11.09560517185414 21.44712849452689 H 16.86474241843995 7.41733200410039 20.38250193457280 H 17.05936942394955 8.35963117154715 14.12844925402081 H 18.92026209475086 4.70192663865574 16.85031656086803 H 16.19384306643053 12.46516976299097 17.51834413284520 H 13.95926993024011 11.98784741519568 16.55781598783251 H 7.86824653945802 7.55122801760111 15.06718916761297 H 16.95450801020149 9.45497344608343 22.51823332403396 H 9.61241945094479 3.60170700107947 17.61655129069970 H 19.31342372254801 7.49353339342664 20.04977089801121 H 6.46019723809374 8.78705261420799 16.64516907392044 H 16.83210832844880 6.31108949570065 15.42180804839953 H 13.79491182318405 2.79103734545244 17.42093736477201 H 11.57031669077963 2.17351727799030 18.15724860088719 H 17.81110462553839 12.16377310518916 19.33598434567683 H 9.99046507549700 10.56748882226009 18.32992150431778 H 8.66284309586947 9.89872880643563 22.66230964991172 H 10.16742315854867 11.70968435676206 21.93501262718631 H 7.53090398668780 10.28673038175447 18.27801171259019 Si 13.82921800275699 6.57293199814676 23.88782801066968 Si 19.28432599895752 3.61047896785277 21.49300998392085 O 15.44362303825920 3.50179702510272 25.91604194792838 O 17.89336100479986 0.33713598604578 24.53774001175307 C 13.33401499055115 4.66349296429874 25.97695401533505 C 16.96827800731552 1.89268800385912 26.70902598137240 C 16.13819803000801 0.83014795407018 26.09877702377579 C 14.85948499138293 0.47338700852794 26.63111599733980 C 16.70025199874980 6.16295093823762 23.61783308415577 C 17.86094599571588 5.44788503801509 23.13790692582115 C 15.39705599633917 5.73393401337338 23.25377997857966 C 12.50192701377168 3.83981805374565 26.72234198704662 C 12.79234300130432 5.43125699833034 24.95420598927001 C 18.97310299484750 2.61659400571269 27.95445601652707 C 16.63537889918556 3.21894996905056 26.56028815351906 C 16.59154698410074 0.17335806072740 24.96157194590911 C 14.07075099327349 -0.51207299361175 25.96817099419678 C 18.16168102123519 1.58141700131747 27.43826495578622 C 10.60591900944531 4.59848101766546 25.51204200284368 C 19.13553898639743 5.85813893387730 23.63624908168132 C 11.13366799201142 3.81765396628745 26.48379500526604 C 15.26487000652102 4.62532703940714 22.40073496613978 C 11.41303999807048 5.40393399649881 24.76410499771909 C 17.72621701752296 4.38695907589577 22.21091696480165 C 18.60647895126716 3.94647198451180 27.69721007335515 C 20.11327002384447 2.28890300060934 28.72024196379400 C 19.67325401207405 1.65434887917916 23.64049787869497 C 18.16612399201485 1.45598603570919 23.72265803747893 C 20.23614899119735 2.55209006153789 22.71634206449650 C 15.79296100342410 -0.75522407249557 24.31165905064499 C 17.47049309047233 4.25602005039641 27.01528384934169 C 14.77369599783603 4.69291899878812 26.36707100702293 C 13.16873502568081 0.61872589607047 28.35647206778920 C 16.42072698333751 3.98569984707928 21.81598413778462 C 18.54498999359182 0.24480600082920 27.68644501185349 C 14.38954397853120 1.01658306230186 27.82186695258519 C 16.21122501167443 2.93869311028368 20.87029589295959 C 14.59118099446331 -1.07124996049652 24.77826997508411 C 13.82973300259130 3.10861001991829 21.15332197964954 C 14.95399499875872 2.55164094928146 20.52607404550553 C 12.85058802376490 -0.88156005136571 26.51495903595996 C 20.49857299772814 0.92674903759234 24.45841304082289 C 13.98037900057670 4.10951499287423 22.04461400606746 C 20.46020398740226 0.98551399897282 28.95708901741041 C 21.63023600285221 2.67941201619792 22.65968001114181 C 12.40729297118283 -0.33911192230720 27.67369594595763 C 16.94245801881751 7.26685908560782 24.48192789906033 C 19.29230601936274 6.90203508503945 24.46379589902811 C 21.89768800302921 1.07136000352830 24.38730299981859 C 18.18487096616659 7.63150088070565 24.88592813244907 C 22.44374899970779 1.96435697988936 23.47787798386923 C 19.66855400157452 -0.01900799746504 28.45279799721294 H 14.12688243792509 7.81403703301311 24.64336096074029 H 12.97632478285722 6.97325664056281 22.73761588577313 H 12.92539100826865 3.22107634521268 27.50660986187651 H 9.53354948302914 4.59557436897751 25.33057561946650 H 20.01314323045561 5.29387470394616 23.33264697911333 H 10.49944564684869 3.16826248410062 27.08180734937108 H 10.97336899394519 6.01892032544082 23.98071086679867 H 19.25440093865489 4.74528617615080 28.05161454831726 H 20.72133181674275 3.10204706649652 29.11026703331715 H 17.68815599157638 2.35921951959527 24.13286985689058 H 17.74897536290588 1.29800559863181 22.71256312558684 H 16.19117890845615 -1.22818496672475 23.41736609768607 H 17.22297817408358 5.29087291273914 26.80681435812419 H 14.85608858268611 4.75047603185549 27.46237790421213 H 15.26808948705988 5.58331448287063 25.95233507978342 H 12.81747400988058 1.03755536197644 29.29461820836895 H 17.93912436145456 -0.56742332143076 27.29881296265904 H 15.00090447953874 1.74876838609089 28.34362771739808 H 17.06202999013818 2.46646815051129 20.39865741678629 H 13.98226200356765 -1.80761479060802 24.25630646462461 H 12.83689505073085 2.74515592372328 20.90459615167739 H 14.81936034192093 1.76491434779124 19.78825523971018 H 12.25338969112951 -1.63051913175729 25.99873889630663 H 20.07065198631139 0.23747039022517 25.17778475386357 H 13.09668588987574 4.52926758075007 22.51510062573070 H 21.34035231246597 0.75133315665688 29.54845741261922 H 22.06799778478046 3.37900003042697 21.94981192879204 H 11.45253728736585 -0.65330490822577 28.08771107777555 H 16.09485508767900 7.84485933892887 24.83082220324868 H 20.28634496140229 7.17314172571791 24.80925559359718 H 22.53187523904093 0.49075837118941 25.05005443947675 H 18.30854229281781 8.48729276051188 25.54366324701173 H 23.52304086453073 2.08147252121635 23.41644663421404 H 19.93198303829872 -1.05690282487824 28.64354548304978 H 18.98649041810766 2.81664520550593 20.27538565081193 H 20.20836125919400 4.68888301466021 21.05616082806061 ---------------------------------------------------------------------- (S)-3a_E, dimer2 E = -5159.557757187515 176 Si -0.88814800315206 7.34448000078528 14.48534401002686 Si 4.54204600024114 4.18330698756922 16.65521301104641 O 0.62926999420013 10.49601602539174 17.55273799839051 O 2.88454695481382 7.20488598150103 18.75963793998253 C 2.98355900071727 5.05810602349717 16.05686301528019 C -0.33769194407484 6.74677501496809 20.48357808187882 C 1.41719896494844 8.78689301688801 19.70702596868307 C 1.70196412482546 7.46012102084914 19.43334918055595 C 2.19445198829677 8.11087303229206 14.01023304134474 C 1.96174799960766 6.93401102522046 14.81171703356311 C 1.92734703438747 10.58457292250994 18.05107994978784 C -0.61779599270544 8.05841298063652 20.87482903842878 C 0.65339300047696 6.48976496062515 15.12958995039259 C 0.53417799692812 5.36938098154706 15.97668596729992 C 1.65561100467186 4.60243504721214 16.37615307439614 C -0.75986497985630 4.96642206956185 16.46227909439902 C 0.25386098062761 9.09580800459136 20.46827894646303 C 2.29570100483904 9.87491299232419 19.17270397698224 C 5.00366500557523 6.02446293881674 18.83018203528139 C 3.55049998259438 10.15490802911792 19.78097002698164 C 3.52127901108123 5.97261802126978 19.15003900076933 C 3.12296200107649 6.23209398078672 15.30354198076164 C 0.31288599732031 9.39477498457216 16.75012201900451 C 0.81242089383216 6.44374295257320 19.80051782082919 C 4.39417402200115 11.12171497216085 19.17751997685395 C 5.55074699565692 5.25557905108112 17.80998396786738 C 7.74025000373523 6.09087800491768 18.43864800390812 C 3.42152601934312 8.60052393856270 13.80341690940790 C 3.95593499258856 9.56275901992349 20.99438501390389 C -1.74200003633186 8.35995100896815 21.67942793329145 C -1.78523999641652 8.37010801067809 15.75032199552941 C -0.05267098065416 10.42337899759816 20.86264604519562 C 5.98552499699700 10.84189001833667 20.96775401076440 C -1.19269999914520 9.22558701679399 16.68609396361993 C 5.78952000500858 6.80896402888043 19.60078500524226 C 4.54922199001584 7.94751403890931 14.30714205492329 C 6.93837899802108 5.29419399168980 17.63829800472978 C 4.00733701528066 11.74776696856593 17.99016897133437 C 2.77859495937174 11.47940709089795 17.45613007962663 C -3.18460899698471 8.22828298930730 15.78035300852597 C 5.14302301229808 9.90812995623203 21.57403696724652 C -0.92234603253443 3.87072589456108 17.24987985416331 C 7.18681099843492 6.85345399104182 19.41521699479628 C -3.98216900307174 8.91670700246645 16.66427900486231 C 4.42207000512365 6.79664098351739 15.03609797358651 C 1.43059497323812 3.41443689381764 17.15553785379611 C 0.18982204557553 3.07402815409698 17.56407119427583 C 5.64095198461339 11.43108500971444 19.80901700964354 C -1.97695500138410 9.91259198648119 17.59268503356351 C -1.99425997469787 9.66963099689508 22.04433105448227 C -1.14575201980040 10.68536900191219 21.63636495107396 C -3.39326299794078 9.73625000539322 17.55387198444905 H -0.56670922910719 8.16608784702285 13.29164142966934 H -1.84768081137450 6.31184398136487 14.01693248062310 H 4.23908438376169 2.89202253483626 17.31908648536552 H 5.41780540729019 3.86417043126437 15.49675426771174 H -1.02884760888887 5.95138842442788 20.75070248362384 H 1.33982767785877 8.62803059429718 13.59282829207529 H -1.62451823063901 5.57702158800048 16.22150956158151 H 3.39104522030723 5.83730150103329 20.23350832408945 H 3.04494743742522 5.12142432019321 18.64721379166572 H 0.77159769597716 8.47389204892164 17.14235498772426 H 0.71980449654943 9.54300052653301 15.73467787404114 H 1.00934070633114 5.41770483992516 19.50398690082755 H 8.81549766773784 6.09740871511076 18.27597195072470 H 3.54939470144514 9.50646728752675 13.21622438371529 H 3.29502279034166 8.84074768862857 21.46724449324085 H -2.40107874198526 7.55533306943059 21.99312106332120 H 0.60883137691362 11.22582597743115 20.54955989832818 H 6.92792197349407 11.09560517754358 21.44712849657384 H 5.34384242711266 7.41733200032522 20.38250194081270 H 5.53846942062205 8.35963117886253 14.12844925649167 H 7.39936209894687 4.70192662398400 16.85031657561722 H 4.67294306296667 12.46516977345836 17.51834414035367 H 2.43836993550606 11.98784740446606 16.55781598134923 H -3.65265345599486 7.55122801081753 15.06718917294090 H 5.43360800380028 9.45497345424083 22.51823332943986 H -1.90848055024494 3.60170700885887 17.61655129902153 H 7.79252372351586 7.49353339614064 20.04977089624338 H -5.06070276271788 8.78705260907693 16.64516907691302 H 5.31120833524062 6.31108947608041 15.42180801545291 H 2.27401182656035 2.79103735495616 17.42093738334177 H 0.04941668360726 2.17351727778568 18.15724860354592 H 6.29020462199651 12.16377310878072 19.33598434913469 H -1.53043491864994 10.56748880967694 18.32992150901555 H -2.85805690733219 9.89872880512563 22.66230964755598 H -1.35347683861392 11.70968435508805 21.93501263566705 H -3.98999601509037 10.28673038321032 18.27801171110690 Si 9.07998199572942 4.16179499849130 7.32667298155312 Si 3.76742299873007 7.05251700085409 10.09999199374037 O 7.59978499435849 0.61274303594525 9.91555799981839 O 5.33770103858210 3.57230203361878 11.83129793651395 C 7.74477799989719 5.97448503019496 9.07044495264626 C 7.56700300521847 4.96523196438461 8.11597405577418 C 4.61455096913951 0.52346805079857 12.07352797653162 C 7.94945102842616 1.30607000038679 12.99853395696058 C 5.88305102854960 0.90841797913355 11.56810299975159 C 6.27600405486996 0.42160685354950 10.33768908499516 C 3.76198400449656 -0.29606301051049 11.27572800097129 C 6.25128200386435 4.55175001432135 7.78733497035200 C 6.78169999201773 1.79893703654524 12.34465496654447 C 8.29764599858720 -0.07303000091069 12.99116800735844 C 5.30798099646076 6.26679199522959 9.32684000282642 C 2.76139700633166 5.83983900606244 11.11452499993031 C 5.12309200016044 5.17339800682274 8.44262999524468 C 9.06528599386122 6.34880595899225 9.52232405124573 C 4.18918898462411 0.87598306154483 13.37108697152166 C 1.11254698761233 4.08538197197352 12.50245900298425 C 6.48970790175684 3.16567193761046 12.42993217015158 C 7.92846499746712 1.86019999558756 9.31040800157284 C 3.32411198630646 4.87196596843313 11.99023501607006 C 5.43571692204318 -0.34341082379194 9.55972089138101 C 7.40004808646569 4.04979106749179 13.07757784890859 C 9.41273000354207 2.05286797302084 9.32032397282623 C 9.95889901783100 1.66766800156285 14.39241797219456 C 2.45465801453193 4.01388904965861 12.65742898767908 C 8.81183100139742 2.20337400619651 13.68726000826155 C 10.19489099873234 0.34348499994033 14.37202000360640 C 10.01910100117665 3.02917802260427 8.50070902128952 C 5.96618797851203 3.52652606593205 6.83286393608247 C 0.54133701159399 5.02614301461482 11.69785900008226 C 4.20677004124145 -0.68290608730348 9.98666805056361 C 8.50889395201549 3.57320197247025 13.70652507344706 C 2.94611202633089 0.45518987756863 13.82268205872914 C 6.62031799808495 6.67255996040472 9.63338104652455 C 9.37445799298110 -0.53976700642250 13.65383001167040 C 11.39320100000707 3.21299000055621 8.58145200141744 C 2.52323099571802 -0.69496700632934 11.80268400486256 C 2.13603798144986 -0.33380492675147 13.04641396848209 C 4.72568603520512 3.08456187724685 6.59403412102672 C 1.39068899531168 5.88119799400344 10.99808399597747 C 10.20387799600643 1.30091400799972 10.17053600702657 C 3.80121500869362 4.66145196949626 8.14317203321795 C 12.18501900222874 2.45434399556828 9.41919899248683 C 9.26026701738692 7.34174907044789 10.41163291912695 C 4.79181099569780 4.82733099374157 12.28034400644665 C 3.62101598317386 3.65007506748927 7.26859493155152 C 11.58441899992382 1.50702100209925 10.20085100201321 C 6.92431600975587 7.77834207952161 10.53062291250749 C 8.18883597598612 8.09208788503921 10.89892611657956 H 8.71364568492448 3.42273652748012 6.09390785232011 H 10.03386194404714 5.21798853921794 6.90038987300428 H 4.11619741000980 8.21907783847207 10.94657077181309 H 2.86657828780092 7.55398538622318 9.02925601285229 H 7.65434751306611 -0.75525858839177 12.44165589395245 H 9.91997345474318 5.78945498919425 9.15609203802313 H 4.83730795287882 1.47862531574389 14.00005521522716 H 0.48283308455775 3.38454979162485 13.04735910093070 H 7.43694346211820 2.68522721349555 9.85099591141172 H 7.54143639786886 1.87805635264086 8.27781583409638 H 5.80192953613540 -0.67387281886002 8.59080428641602 H 7.20433582536548 5.11760702711002 13.07005590247203 H 10.60177779875814 2.35530378611802 14.93486119866431 H 2.88021250197168 3.25763524108991 13.31277908669179 H 11.05154704593904 -0.05702395044398 14.90982092174051 H 6.79158333328853 3.08268857553092 6.29039847141350 H -0.53487356640804 5.10094723249661 11.57991054260019 H 3.55136949585410 -1.28940947007956 9.36652617617349 H 9.18560775326085 4.26133252003910 14.20667407038405 H 2.63064918114797 0.73313890529832 14.82581338919995 H 9.60687547788788 -1.60059719566352 13.64179907743546 H 11.86226533649417 3.97416732872428 7.95960013806144 H 1.88110376484817 -1.32167528075517 11.18700283972782 H 1.17461259557380 -0.66415894869430 13.43127400603957 H 4.56019530693209 2.29175366578387 5.86975393623917 H 0.93988741700836 6.61507199511984 10.33008798280791 H 9.75160696663246 0.55266822188322 10.81016704351948 H 2.94064628797348 5.09079640235347 8.64503122094221 H 13.25935229012168 2.60981664559249 9.45469492971380 H 10.27113331308483 7.57644263915272 10.73571503533454 H 5.32264739536899 5.65952310074929 11.80168589757877 H 4.94517975943452 4.90786848931488 13.36704792862375 H 2.62075986956564 3.27474344359512 7.07153262833649 H 12.18271135386675 0.89986052757161 10.87654422276493 H 6.09889790000451 8.36102265337480 10.92063010402811 H 8.36534963395530 8.92092291054859 11.57854707919050 -------------------------------------------------------------------- (S)-3a_E, dimer3 E = -5159.557159446916 176 Si -0.88814800315206 7.34448000078528 14.48534401002686 Si 4.54204600024114 4.18330698756922 16.65521301104641 O 0.62926999420013 10.49601602539174 17.55273799839051 O 2.88454695481382 7.20488598150103 18.75963793998253 C 2.98355900071727 5.05810602349717 16.05686301528019 C -0.33769194407484 6.74677501496809 20.48357808187882 C 1.41719896494844 8.78689301688801 19.70702596868307 C 1.70196412482546 7.46012102084914 19.43334918055595 C 2.19445198829677 8.11087303229206 14.01023304134474 C 1.96174799960766 6.93401102522046 14.81171703356311 C 1.92734703438747 10.58457292250994 18.05107994978784 C -0.61779599270544 8.05841298063652 20.87482903842878 C 0.65339300047696 6.48976496062515 15.12958995039259 C 0.53417799692812 5.36938098154706 15.97668596729992 C 1.65561100467186 4.60243504721214 16.37615307439614 C -0.75986497985630 4.96642206956185 16.46227909439902 C 0.25386098062761 9.09580800459136 20.46827894646303 C 2.29570100483904 9.87491299232419 19.17270397698224 C 5.00366500557523 6.02446293881674 18.83018203528139 C 3.55049998259438 10.15490802911792 19.78097002698164 C 3.52127901108123 5.97261802126978 19.15003900076933 C 3.12296200107649 6.23209398078672 15.30354198076164 C 0.31288599732031 9.39477498457216 16.75012201900451 C 0.81242089383216 6.44374295257320 19.80051782082919 C 4.39417402200115 11.12171497216085 19.17751997685395 C 5.55074699565692 5.25557905108112 17.80998396786738 C 7.74025000373523 6.09087800491768 18.43864800390812 C 3.42152601934312 8.60052393856270 13.80341690940790 C 3.95593499258856 9.56275901992349 20.99438501390389 C -1.74200003633186 8.35995100896815 21.67942793329145 C -1.78523999641652 8.37010801067809 15.75032199552941 C -0.05267098065416 10.42337899759816 20.86264604519562 C 5.98552499699700 10.84189001833667 20.96775401076440 C -1.19269999914520 9.22558701679399 16.68609396361993 C 5.78952000500858 6.80896402888043 19.60078500524226 C 4.54922199001584 7.94751403890931 14.30714205492329 C 6.93837899802108 5.29419399168980 17.63829800472978 C 4.00733701528066 11.74776696856593 17.99016897133437 C 2.77859495937174 11.47940709089795 17.45613007962663 C -3.18460899698471 8.22828298930730 15.78035300852597 C 5.14302301229808 9.90812995623203 21.57403696724652 C -0.92234603253443 3.87072589456108 17.24987985416331 C 7.18681099843492 6.85345399104182 19.41521699479628 C -3.98216900307174 8.91670700246645 16.66427900486231 C 4.42207000512365 6.79664098351739 15.03609797358651 C 1.43059497323812 3.41443689381764 17.15553785379611 C 0.18982204557553 3.07402815409698 17.56407119427583 C 5.64095198461339 11.43108500971444 19.80901700964354 C -1.97695500138410 9.91259198648119 17.59268503356351 C -1.99425997469787 9.66963099689508 22.04433105448227 C -1.14575201980040 10.68536900191219 21.63636495107396 C -3.39326299794078 9.73625000539322 17.55387198444905 H -0.56670922910719 8.16608784702285 13.29164142966934 H -1.84768081137450 6.31184398136487 14.01693248062310 H 4.23908438376169 2.89202253483626 17.31908648536552 H 5.41780540729019 3.86417043126437 15.49675426771174 H -1.02884760888887 5.95138842442788 20.75070248362384 H 1.33982767785877 8.62803059429718 13.59282829207529 H -1.62451823063901 5.57702158800048 16.22150956158151 H 3.39104522030723 5.83730150103329 20.23350832408945 H 3.04494743742522 5.12142432019321 18.64721379166572 H 0.77159769597716 8.47389204892164 17.14235498772426 H 0.71980449654943 9.54300052653301 15.73467787404114 H 1.00934070633114 5.41770483992516 19.50398690082755 H 8.81549766773784 6.09740871511076 18.27597195072470 H 3.54939470144514 9.50646728752675 13.21622438371529 H 3.29502279034166 8.84074768862857 21.46724449324085 H -2.40107874198526 7.55533306943059 21.99312106332120 H 0.60883137691362 11.22582597743115 20.54955989832818 H 6.92792197349407 11.09560517754358 21.44712849657384 H 5.34384242711266 7.41733200032522 20.38250194081270 H 5.53846942062205 8.35963117886253 14.12844925649167 H 7.39936209894687 4.70192662398400 16.85031657561722 H 4.67294306296667 12.46516977345836 17.51834414035367 H 2.43836993550606 11.98784740446606 16.55781598134923 H -3.65265345599486 7.55122801081753 15.06718917294090 H 5.43360800380028 9.45497345424083 22.51823332943986 H -1.90848055024494 3.60170700885887 17.61655129902153 H 7.79252372351586 7.49353339614064 20.04977089624338 H -5.06070276271788 8.78705260907693 16.64516907691302 H 5.31120833524062 6.31108947608041 15.42180801545291 H 2.27401182656035 2.79103735495616 17.42093738334177 H 0.04941668360726 2.17351727778568 18.15724860354592 H 6.29020462199651 12.16377310878072 19.33598434913469 H -1.53043491864994 10.56748880967694 18.32992150901555 H -2.85805690733219 9.89872880512563 22.66230964755598 H -1.35347683861392 11.70968435508805 21.93501263566705 H -3.98999601509037 10.28673038321032 18.27801171110690 Si -0.03604399985469 17.98063199394928 23.88782801066894 Si 5.41906399634603 15.01817896894752 21.49300998392023 O 1.57836103564764 14.90949702090438 25.91604194792854 O 4.02809900218882 11.74483598714207 24.53774001175200 C -0.53124701205978 16.07119196524671 25.97695401533522 C 3.10301701014029 13.30038700481040 26.70902598137105 C 2.27293603269004 12.23784795516283 26.09877702377605 C 0.99422299406154 11.88108700433281 26.63111599733769 C 2.83498999613839 17.57065093404026 23.61783308415437 C 3.99568399839667 16.85558503910689 23.13790692582481 C 1.53179399372816 17.14163401446382 23.25377997858337 C -1.36333498883997 15.24751805484031 26.72234198704685 C -1.07291899601513 16.83895699942383 24.95420598926909 C 5.10784099752785 14.02429300666232 27.95445601652873 C 2.77011690186720 14.62664997014384 26.56028815351761 C 2.72628498149034 11.58105706166567 24.96157194591745 C 0.20548899066326 10.89562700748175 25.96817099419730 C 4.29641902391390 12.98911700240917 27.43826495578671 C -3.25934299316618 16.00618101875950 25.51204200284352 C 5.27027698907770 17.26583893497196 23.63624908167965 C -2.73159401059967 15.22535396738023 26.48379500526589 C 1.39960800390875 16.03302704050192 22.40073496613766 C -2.45222100439596 16.81163399230058 24.76410499771965 C 3.86095502020221 15.79465807683856 22.21091696480541 C 4.74121694865677 15.35417198031336 27.69721007335314 C 6.24800802123372 13.69660300170223 28.72024196379327 C 5.80799201475409 13.06204888027538 23.64049787869824 C 4.30086199469534 12.86368603680099 23.72265803747742 C 6.37088698858673 13.95979006263153 22.71634206449592 C 1.92769900610280 10.65247592861277 24.31165905063430 C 3.60523109315131 15.66371905134473 27.01528384934405 C 0.90843399522445 16.10061899988188 26.36707100702303 C -0.69652697163807 12.02642489701847 28.35647206778993 C 2.55546498072804 15.39339984818822 21.81598413777009 C 4.67972799098128 11.65250599663218 27.68644501185305 C 0.52428198121142 12.42428306339486 27.82186695258540 C 2.34596300906150 14.34639311136189 20.87029589297389 C 0.72591899714525 10.33645004058891 24.77826997508939 C -0.03552900002028 14.51631002101064 21.15332197965066 C 1.08873299614787 13.95934095038162 20.52607404549951 C -1.01467397884809 10.52613894958527 26.51495903595800 C 6.63331099511684 12.33444803854024 24.45841304082159 C 0.11511699796559 15.51721399382073 22.04461400606992 C 6.59494199008199 12.39321299992249 28.95708901741096 C 7.76497400553238 14.08711201728990 22.65968001114040 C -1.45796902613643 11.06858807878562 27.67369594595797 C 3.07719601620609 18.67455908670150 24.48192789906029 C 5.42704402204309 18.30973508084101 24.46379589902862 C 8.03242600041789 12.47906000462136 24.38730299981832 C 4.31960896884721 19.03920088179953 24.88592813244864 C 8.57848699709645 13.37205598083917 23.47787798387033 C 5.80329200425513 11.38869099819067 28.45279799721277 H 0.26162037211009 19.22173710212169 24.64336085213192 H -0.88893727833068 18.38095638576472 22.73761585690001 H -0.93987124702158 14.62877636624478 27.50661004276784 H -4.33171243140390 16.00327470762482 25.33057530236419 H 6.14788123432928 16.70157469140713 23.33264702312271 H -3.36581635982390 14.57596266987390 27.08180754797192 H -2.89189210401331 17.42662046399690 23.98071098662152 H 5.38913886231033 16.15298619602260 28.05161446095017 H 6.85606975884157 14.50974700882665 29.11026706702247 H 3.82289397016947 13.76691950394424 24.13286986972495 H 3.88371334713494 12.70570560057734 22.71256312981594 H 2.32591663139763 10.17951508994245 23.41736592396839 H 3.35771603041727 16.69857198188033 26.80681449048574 H 0.99082671644764 16.15817620297649 27.46237787401662 H 1.40282712729993 16.99101451639541 25.95233478191944 H -1.04778797488472 12.44525423413354 29.29461828989261 H 4.07386215524203 10.84027689669467 27.29881277306707 H 1.13564232579035 13.15646828461727 28.34362800333544 H 3.19676801141479 13.87416807493901 20.39865753236541 H 0.11699994130820 9.60008533986930 24.25630637975966 H -1.02836690331655 14.15285574093576 20.90459619516288 H 0.95409836841527 13.17261441733594 19.78825515848262 H -1.61187222549458 9.77717984687487 25.99873893913760 H 6.20538996874135 11.64516935475881 25.17778464535553 H -0.76857604397444 15.93696641469237 22.51510096539724 H 7.47509036153798 12.15903225371968 29.54845739830318 H 8.20273604471841 14.78669987871324 21.94981196302039 H -2.41272465862326 10.75439506218604 28.08771122814519 H 2.22959307949692 19.25255934312401 24.83082218904284 H 6.42108296162807 18.58084172832601 24.80925559648303 H 8.66661332655735 11.89845830004226 25.05005434322405 H 4.44328029256440 19.89499273911904 25.54366327504837 H 9.65777887519281 13.48917139766660 23.41644661065832 H 6.06672070686814 10.35079607787896 28.64354525299419 H 5.12122883515532 14.22434526846928 20.27538548676897 H 6.34309897150501 16.09658336027040 21.05616112960258 -------------------------------------------------------------------- (S)-3a_E, dimer4 E = -5159.552279353914 176 Si -0.88814800315206 7.34448000078528 14.48534401002686 Si 4.54204600024114 4.18330698756922 16.65521301104641 O 0.62926999420013 10.49601602539174 17.55273799839051 O 2.88454695481382 7.20488598150103 18.75963793998253 C 2.98355900071727 5.05810602349717 16.05686301528019 C -0.33769194407484 6.74677501496809 20.48357808187882 C 1.41719896494844 8.78689301688801 19.70702596868307 C 1.70196412482546 7.46012102084914 19.43334918055595 C 2.19445198829677 8.11087303229206 14.01023304134474 C 1.96174799960766 6.93401102522046 14.81171703356311 C 1.92734703438747 10.58457292250994 18.05107994978784 C -0.61779599270544 8.05841298063652 20.87482903842878 C 0.65339300047696 6.48976496062515 15.12958995039259 C 0.53417799692812 5.36938098154706 15.97668596729992 C 1.65561100467186 4.60243504721214 16.37615307439614 C -0.75986497985630 4.96642206956185 16.46227909439902 C 0.25386098062761 9.09580800459136 20.46827894646303 C 2.29570100483904 9.87491299232419 19.17270397698224 C 5.00366500557523 6.02446293881674 18.83018203528139 C 3.55049998259438 10.15490802911792 19.78097002698164 C 3.52127901108123 5.97261802126978 19.15003900076933 C 3.12296200107649 6.23209398078672 15.30354198076164 C 0.31288599732031 9.39477498457216 16.75012201900451 C 0.81242089383216 6.44374295257320 19.80051782082919 C 4.39417402200115 11.12171497216085 19.17751997685395 C 5.55074699565692 5.25557905108112 17.80998396786738 C 7.74025000373523 6.09087800491768 18.43864800390812 C 3.42152601934312 8.60052393856270 13.80341690940790 C 3.95593499258856 9.56275901992349 20.99438501390389 C -1.74200003633186 8.35995100896815 21.67942793329145 C -1.78523999641652 8.37010801067809 15.75032199552941 C -0.05267098065416 10.42337899759816 20.86264604519562 C 5.98552499699700 10.84189001833667 20.96775401076440 C -1.19269999914520 9.22558701679399 16.68609396361993 C 5.78952000500858 6.80896402888043 19.60078500524226 C 4.54922199001584 7.94751403890931 14.30714205492329 C 6.93837899802108 5.29419399168980 17.63829800472978 C 4.00733701528066 11.74776696856593 17.99016897133437 C 2.77859495937174 11.47940709089795 17.45613007962663 C -3.18460899698471 8.22828298930730 15.78035300852597 C 5.14302301229808 9.90812995623203 21.57403696724652 C -0.92234603253443 3.87072589456108 17.24987985416331 C 7.18681099843492 6.85345399104182 19.41521699479628 C -3.98216900307174 8.91670700246645 16.66427900486231 C 4.42207000512365 6.79664098351739 15.03609797358651 C 1.43059497323812 3.41443689381764 17.15553785379611 C 0.18982204557553 3.07402815409698 17.56407119427583 C 5.64095198461339 11.43108500971444 19.80901700964354 C -1.97695500138410 9.91259198648119 17.59268503356351 C -1.99425997469787 9.66963099689508 22.04433105448227 C -1.14575201980040 10.68536900191219 21.63636495107396 C -3.39326299794078 9.73625000539322 17.55387198444905 H -0.56670922910719 8.16608784702285 13.29164142966934 H -1.84768081137450 6.31184398136487 14.01693248062310 H 4.23908438376169 2.89202253483626 17.31908648536552 H 5.41780540729019 3.86417043126437 15.49675426771174 H -1.02884760888887 5.95138842442788 20.75070248362384 H 1.33982767785877 8.62803059429718 13.59282829207529 H -1.62451823063901 5.57702158800048 16.22150956158151 H 3.39104522030723 5.83730150103329 20.23350832408945 H 3.04494743742522 5.12142432019321 18.64721379166572 H 0.77159769597716 8.47389204892164 17.14235498772426 H 0.71980449654943 9.54300052653301 15.73467787404114 H 1.00934070633114 5.41770483992516 19.50398690082755 H 8.81549766773784 6.09740871511076 18.27597195072470 H 3.54939470144514 9.50646728752675 13.21622438371529 H 3.29502279034166 8.84074768862857 21.46724449324085 H -2.40107874198526 7.55533306943059 21.99312106332120 H 0.60883137691362 11.22582597743115 20.54955989832818 H 6.92792197349407 11.09560517754358 21.44712849657384 H 5.34384242711266 7.41733200032522 20.38250194081270 H 5.53846942062205 8.35963117886253 14.12844925649167 H 7.39936209894687 4.70192662398400 16.85031657561722 H 4.67294306296667 12.46516977345836 17.51834414035367 H 2.43836993550606 11.98784740446606 16.55781598134923 H -3.65265345599486 7.55122801081753 15.06718917294090 H 5.43360800380028 9.45497345424083 22.51823332943986 H -1.90848055024494 3.60170700885887 17.61655129902153 H 7.79252372351586 7.49353339614064 20.04977089624338 H -5.06070276271788 8.78705260907693 16.64516907691302 H 5.31120833524062 6.31108947608041 15.42180801545291 H 2.27401182656035 2.79103735495616 17.42093738334177 H 0.04941668360726 2.17351727778568 18.15724860354592 H 6.29020462199651 12.16377310878072 19.33598434913469 H -1.53043491864994 10.56748880967694 18.32992150901555 H -2.85805690733219 9.89872880512563 22.66230964755598 H -1.35347683861392 11.70968435508805 21.93501263566705 H -3.98999601509037 10.28673038321032 18.27801171110690 Si 10.63275199880941 7.34448000078556 14.48534401002691 Si 16.06294599691102 4.18330698756923 16.65521301104589 O 12.15016999616174 10.49601602539169 17.55273799839041 O 14.40544695677455 7.20488598150082 18.75963793998146 C 14.50445900267836 5.05810602349714 16.05686301528170 C 11.18320805788703 6.74677501496749 20.48357808188020 C 12.93809896161803 8.78689301688836 19.70702596868378 C 13.22286412678880 7.46012102084866 19.43334918055842 C 13.71535199025764 8.11087303229269 14.01023304134487 C 13.48264800156992 6.93401102522044 14.81171703356397 C 13.44824703105720 10.58457292250951 18.05107994978764 C 10.90310400925679 8.05841298063702 20.87482903842858 C 12.17429299714659 6.48976496062423 15.12958995039184 C 12.05507799359671 5.36938098154728 15.97668596729911 C 13.17651100663407 4.60243504721273 16.37615307439639 C 10.76103502210641 4.96642206956260 16.46227909440025 C 11.77476097729629 9.09580800459147 20.46827894646164 C 13.81660100150840 9.87491299232447 19.17270397698214 C 16.52456500224524 6.02446293881768 18.83018203528167 C 15.07139997926460 10.15490802911751 19.78097002698123 C 15.04217901304278 5.97261802126968 19.15003900076962 C 14.64386199774595 6.23209398078707 15.30354198076074 C 11.83378599928175 9.39477498457239 16.75012201900422 C 12.33332089050064 6.44374295257352 19.80051782082684 C 15.91507402396258 11.12171497216096 19.17751997685403 C 17.07164699232632 5.25557905108156 17.80998396786703 C 19.26115000040458 6.09087800491822 18.43864800390731 C 14.94242602130526 8.60052393856172 13.80341690940732 C 15.47683499455023 9.56275901992224 20.99438501390313 C 9.77889996562906 8.35995100896807 21.67942793329155 C 9.73566000025313 8.37010801067766 15.75032199552953 C 11.46822902130744 10.42337899759793 20.86264604519545 C 17.50642499366739 10.84189001833479 20.96775401076320 C 10.32820000281630 9.22558701679351 16.68609396362103 C 17.31042000167795 6.80896402887943 19.60078500524158 C 16.07012199197699 7.94751403890995 14.30714205492345 C 18.45927899998289 5.29419399168885 17.63829800473059 C 15.52823701195060 11.74776696856515 17.99016897133380 C 14.29949495604110 11.47940709089903 17.45613007962753 C 8.33629099968494 8.22828298930767 15.78035300852573 C 16.66392301425902 9.90812995623439 21.57403696724809 C 10.59855396942580 3.87072589455985 17.24987985416199 C 18.70771099510496 6.85345399104189 19.41521699479696 C 7.53873099888984 8.91670700246635 16.66427900486217 C 15.94297000179342 6.79664098351701 15.03609797358650 C 12.95149496990726 3.41443689381621 17.15553785379507 C 11.71072204753815 3.07402815409877 17.56407119427737 C 17.16185198657428 11.43108500971560 19.80901700964435 C 9.54394500057741 9.91259198648158 17.59268503356223 C 9.52664002726371 9.66963099689498 22.04433105448169 C 10.37514798216127 10.68536900191240 21.63636495107512 C 8.12763700402061 9.73625000539307 17.55387198444964 H 10.95419076377237 8.16608784970475 13.29164142569523 H 9.67321917670438 6.31184398608600 14.01693248558404 H 15.75998439403196 2.89202250788236 17.31908645715615 H 16.93870539865158 3.86417045219514 15.49675426160176 H 10.49205240647442 5.95138842154219 20.75070251179378 H 12.86072767669897 8.62803060955490 13.59282831810630 H 9.89638177285228 5.57702159366618 16.22150956748852 H 14.91194521425211 5.83730150276912 20.23350832482948 H 14.56584744742559 5.12142431765504 18.64721378713255 H 12.29249769566601 8.47389204810308 17.14235498628082 H 12.24070449834300 9.54300052004411 15.73467786966385 H 12.53024071052498 5.41770483791271 19.50398690849914 H 20.33639766578838 6.09740871061536 18.27597195552354 H 15.07029470170276 9.50646729716629 13.21622439739323 H 14.81592279529333 8.84074768215468 21.46724448769059 H 9.11982126402578 7.55533306638030 21.99312106434717 H 12.12973136661005 11.22582598292995 20.54955988678955 H 18.44882197426674 11.09560517185414 21.44712849452689 H 16.86474241843995 7.41733200410039 20.38250193457280 H 17.05936942394955 8.35963117154715 14.12844925402081 H 18.92026209475086 4.70192663865574 16.85031656086803 H 16.19384306643053 12.46516976299097 17.51834413284520 H 13.95926993024011 11.98784741519568 16.55781598783251 H 7.86824653945802 7.55122801760111 15.06718916761297 H 16.95450801020149 9.45497344608343 22.51823332403396 H 9.61241945094479 3.60170700107947 17.61655129069970 H 19.31342372254801 7.49353339342664 20.04977089801121 H 6.46019723809374 8.78705261420799 16.64516907392044 H 16.83210832844880 6.31108949570065 15.42180804839953 H 13.79491182318405 2.79103734545244 17.42093736477201 H 11.57031669077963 2.17351727799030 18.15724860088719 H 17.81110462553839 12.16377310518916 19.33598434567683 H 9.99046507549700 10.56748882226009 18.32992150431778 H 8.66284309586947 9.89872880643563 22.66230964991172 H 10.16742315854867 11.70968435676206 21.93501262718631 H 7.53090398668780 10.28673038175447 18.27801171259019 -------------------------------------------------------------------- (S)-3a_E, dimer5 E = -5159.551224500166 176 Si 10.63275199880941 7.34448000078556 14.48534401002691 Si 16.06294599691102 4.18330698756923 16.65521301104589 O 12.15016999616174 10.49601602539169 17.55273799839041 O 14.40544695677455 7.20488598150082 18.75963793998146 C 14.50445900267836 5.05810602349714 16.05686301528170 C 11.18320805788703 6.74677501496749 20.48357808188020 C 12.93809896161803 8.78689301688836 19.70702596868378 C 13.22286412678880 7.46012102084866 19.43334918055842 C 13.71535199025764 8.11087303229269 14.01023304134487 C 13.48264800156992 6.93401102522044 14.81171703356397 C 13.44824703105720 10.58457292250951 18.05107994978764 C 10.90310400925679 8.05841298063702 20.87482903842858 C 12.17429299714659 6.48976496062423 15.12958995039184 C 12.05507799359671 5.36938098154728 15.97668596729911 C 13.17651100663407 4.60243504721273 16.37615307439639 C 10.76103502210641 4.96642206956260 16.46227909440025 C 11.77476097729629 9.09580800459147 20.46827894646164 C 13.81660100150840 9.87491299232447 19.17270397698214 C 16.52456500224524 6.02446293881768 18.83018203528167 C 15.07139997926460 10.15490802911751 19.78097002698123 C 15.04217901304278 5.97261802126968 19.15003900076962 C 14.64386199774595 6.23209398078707 15.30354198076074 C 11.83378599928175 9.39477498457239 16.75012201900422 C 12.33332089050064 6.44374295257352 19.80051782082684 C 15.91507402396258 11.12171497216096 19.17751997685403 C 17.07164699232632 5.25557905108156 17.80998396786703 C 19.26115000040458 6.09087800491822 18.43864800390731 C 14.94242602130526 8.60052393856172 13.80341690940732 C 15.47683499455023 9.56275901992224 20.99438501390313 C 9.77889996562906 8.35995100896807 21.67942793329155 C 9.73566000025313 8.37010801067766 15.75032199552953 C 11.46822902130744 10.42337899759793 20.86264604519545 C 17.50642499366739 10.84189001833479 20.96775401076320 C 10.32820000281630 9.22558701679351 16.68609396362103 C 17.31042000167795 6.80896402887943 19.60078500524158 C 16.07012199197699 7.94751403890995 14.30714205492345 C 18.45927899998289 5.29419399168885 17.63829800473059 C 15.52823701195060 11.74776696856515 17.99016897133380 C 14.29949495604110 11.47940709089903 17.45613007962753 C 8.33629099968494 8.22828298930767 15.78035300852573 C 16.66392301425902 9.90812995623439 21.57403696724809 C 10.59855396942580 3.87072589455985 17.24987985416199 C 18.70771099510496 6.85345399104189 19.41521699479696 C 7.53873099888984 8.91670700246635 16.66427900486217 C 15.94297000179342 6.79664098351701 15.03609797358650 C 12.95149496990726 3.41443689381621 17.15553785379507 C 11.71072204753815 3.07402815409877 17.56407119427737 C 17.16185198657428 11.43108500971560 19.80901700964435 C 9.54394500057741 9.91259198648158 17.59268503356223 C 9.52664002726371 9.66963099689498 22.04433105448169 C 10.37514798216127 10.68536900191240 21.63636495107512 C 8.12763700402061 9.73625000539307 17.55387198444964 H 10.95419076377237 8.16608784970475 13.29164142569523 H 9.67321917670438 6.31184398608600 14.01693248558404 H 15.75998439403196 2.89202250788236 17.31908645715615 H 16.93870539865158 3.86417045219514 15.49675426160176 H 10.49205240647442 5.95138842154219 20.75070251179378 H 12.86072767669897 8.62803060955490 13.59282831810630 H 9.89638177285228 5.57702159366618 16.22150956748852 H 14.91194521425211 5.83730150276912 20.23350832482948 H 14.56584744742559 5.12142431765504 18.64721378713255 H 12.29249769566601 8.47389204810308 17.14235498628082 H 12.24070449834300 9.54300052004411 15.73467786966385 H 12.53024071052498 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0.72629431138354 30.91562124090455 24.59528699252091 H 3.66035333146943 23.16819894190849 25.33368633129002 H 1.89562619506372 23.54858393509585 26.88018985598067 --------------------------------------------------------------------- (S)-3a_H, dimer2 E = -5159.534521643197 176 Si 5.51272000903182 13.90411000057353 8.70216997565148 Si 5.74335999283703 20.60111000221211 8.72338998485576 O 5.17093998828060 19.43229997892387 4.74952002195171 O 6.02146001693911 15.25194001227729 4.77266001448693 C 7.23753000673955 18.21323999485127 2.95357997748557 C 5.66483005489609 18.68954000336875 8.65568008437269 C 6.88343999714964 16.14078997693655 4.21096995096828 C 6.83877001907775 16.50375001547999 8.63678978588300 C 2.92351999884777 18.72327000162773 4.22387999812935 C 4.41731997585742 17.99963998495949 8.64627976137839 C 4.86382000194724 17.42864998470962 3.50671003234622 C 5.59067995237960 15.81453999391759 8.64995008410831 C 6.35219999737216 17.25854001425465 3.52999003230340 C 4.38165001760693 16.56995002158990 8.64635015242405 C 8.27614999532588 15.98452001032578 4.31768002300933 C 6.12192992504770 21.22497015585758 5.91421007656220 C 3.18217000150218 18.69960000674461 8.64502002677644 C 3.99391999486560 16.47286000729488 2.91198996951380 C 4.84704003460784 20.50870996134604 5.54517998039086 C 8.07479000062352 15.80357999308359 8.62488001292493 C 6.87416997916050 17.93338997182541 8.64294015407836 C 4.31688000009519 18.55368001521756 4.16374997126273 C 9.29391000091325 16.46898001741338 8.61938007436446 C 3.11354000175694 15.92941997291176 8.65470999189997 C 6.36164995898278 14.15477004539078 5.53268998640327 C 8.14253000166966 18.57289003188823 8.64832998578612 C 9.14255000580732 16.91562000161484 3.75704998959880 C 6.86037004056400 21.80901993660840 4.86872990605709 C 1.96271999884489 18.03400998779172 8.64331007444612 C 8.64029999102933 18.02685000543751 3.07421001145801 C 2.07121000334419 17.78970998756001 3.64220000646732 C 6.76908001145578 19.33895997931784 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3.59790003272671 14.42186996372566 1.64799010145833 C 9.03897001024411 20.06558999484781 1.81883997617097 H 2.50564296572145 19.57696215597455 4.74881397142588 H 8.68320616050325 15.14015585580292 4.86546451907074 H 3.17787893945924 19.78010172538688 8.65385090959434 H 4.18144396747107 21.21268998568528 5.01264834049348 H 4.30361470520778 20.17823716322793 6.44799842284634 H 8.07898238668057 14.72297233604853 8.62983671813919 H 10.21433740927165 15.89195138523248 8.60987542189516 H 3.06055293508146 14.84706128203846 8.64741718680595 H 7.04765111465514 13.48845656132280 4.97763344863890 H 6.89633009328955 14.46555358116750 6.44727622938904 H 8.19581339321380 19.65504939598031 8.64642553225552 H 10.21597339034890 16.78389669283593 3.85748801553590 H 6.50180142150857 21.70985490217684 3.84857989213183 H 1.04231111633376 18.61108497619042 8.64140879626109 H 0.99567242398724 17.92824515518232 3.70383088817215 H 5.70069947083263 19.47728404668208 2.11240705626460 H 4.73663188071339 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-9.38864197842835 Si -5.17031600782975 -6.91926500283432 -9.29442496297326 O -5.74333100905843 -8.28473201440873 -12.83815495688007 O -5.13668899938202 -12.15364499453682 -12.80650798282308 C -3.81051700378335 -9.59415499732728 -15.02884400108901 C -5.40915800392924 -8.77945798989516 -9.50600717338023 C -4.21144300028519 -11.39885704926178 -13.47561408643123 C -4.36329800773296 -11.02670800166867 -9.54651486785906 C -8.06158498766067 -8.83163605085132 -13.37560887730214 C -6.67894499333845 -9.40614801026750 -9.55103573519847 C -6.17282199884735 -10.10158104317444 -14.24472394006100 C -5.62830999539160 -11.65588200276483 -9.55248309648745 C -4.70514899609636 -10.37213395406825 -14.24761693977724 C -6.77284000613991 -10.83759600087373 -9.61541502575746 C -2.82149801048894 -11.64097396881320 -13.37235393769961 C -4.93465308108897 -6.17496689529868 -12.09743597124761 C -7.88928200547817 -8.65632799839541 -9.54814220726484 C -7.07255000186451 -10.90275001303296 -14.99629298928392 C 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1.99884624003372 -15.98876909250395 -8.31780250320316 H 3.51934855267037 -19.34910644443042 -1.68410906171526 H -3.24678965469601 -10.74474909693461 -7.14427029165990 H -0.89910065697146 -10.77357309213810 -6.76516996278535 H -3.89513907112643 -18.53356995249215 -7.14480945833694 H -2.16815603707016 -18.23473615272480 -8.75099197044429 ------------------------------------------------------------------------ (S)-3a_H, dimer5 E = -5159.527442702147 176 Si 2.13222998552900 18.19542000534002 11.87994003119471 Si 2.54141998326852 24.85007998669481 11.98794009425026 O 0.63830000218167 20.28632000861991 15.17973997378493 O 1.28518999912847 24.75990000099712 14.98282000991013 C 1.04425996740383 20.87520000285798 11.56527014661365 C 1.19629999498252 22.81473000818189 16.40020000360639 C 1.82171000479150 22.00265999853983 17.39603999366383 C 1.11448000370522 22.30111999187415 11.61349996254637 C 2.36388003626035 22.95640002171356 11.82041969219168 C 3.47253999609695 20.74453999989254 11.93627997603282 C 3.54843995141976 22.16875999102301 11.95339032550851 C 1.86958000853051 23.98334999695145 15.93963998472516 C 2.21719004373915 20.09314999305084 11.76532988043448 C 1.81411996629484 18.22998994202266 14.77192999999083 C 4.83031002122920 22.76821999823717 12.12755988671084 C -0.22119999587347 20.27127999657903 11.33607998089810 C 1.13132004737622 26.05607004724041 12.23759000712068 C 3.74887999678808 23.50214000249040 17.40352000370740 C 4.67740000128172 20.00420000065929 12.09198998631268 C 2.24851001156373 17.89162001787831 16.06457999903229 C 5.98198999827272 22.00836000351768 12.27368001731555 C -0.08728000582841 23.02859000352155 11.45328005615754 C 0.42885989466794 26.49927988827219 11.10462000039043 C 3.10872001533730 22.35869998195683 17.88289997654914 C 5.90647000166337 20.63148000064518 12.25491999474337 C 0.77312010062915 26.55165011898006 13.52049996695458 C 0.52539001141834 19.00980001995475 14.64828000719586 C 3.40246000295313 17.13161000125265 16.25582000092447 C 1.49157996341648 26.11645995260794 14.77618000359755 C 4.14061998266043 16.69725998435408 15.15733999982205 C 3.13544999451105 24.30886001027524 16.45525002657243 C 3.73458002750434 17.03094002939278 13.86495000050151 C 2.57789999342394 17.79335999556749 13.65121999708677 C -0.37250000276516 21.20862999688177 15.21993001320406 C -0.15674000449603 22.48026999372641 15.82727001799245 C -2.65512000656923 21.85441999624043 14.65524001360472 C -2.47559998188937 23.09865002006875 15.25467995137411 C -1.23190999672702 23.42733000179501 15.85635999605252 C -1.37455999398056 21.02663000915753 11.17527997135260 C -1.30842000091639 22.40339999373901 11.23905999269618 C -1.62851000096259 20.92269999383690 14.64620001296482 C -1.12403000493778 24.68581999565545 16.49728000362310 C 1.19370999493458 20.86586000365871 17.95662000099686 C -3.39145999580477 25.25717000220569 15.88340999488749 C -3.53857001123328 24.01686998862088 15.26686001927524 C -2.18982999721714 25.58735000210263 16.50253999233520 C 1.83379000310035 20.10024000204008 18.93423000600258 C -0.62029993462519 27.41031007618474 11.23189999150274 C 3.10660999772564 20.44710999873173 19.37815999619354 C 3.74166999164008 21.57327000627378 18.85997001010669 C -0.28509004086552 27.47198994777428 13.62626001064314 C -0.97679002105226 27.89491997538691 12.48966000737870 H 4.92359454592560 23.84724746668667 12.12807892142349 H -0.29471519815523 19.19527876554513 11.25538397483492 H 4.73442387274040 23.76351630692238 17.77827138730788 H 4.64641410738890 18.92187200962201 12.07165287480794 H 1.67710992922998 18.23625781591555 16.92097791286914 H 6.93753607358627 22.50996589200162 12.39704047058771 H -0.06702787203646 24.10772583465382 11.52015156343634 H 0.70452915281463 26.13183897680561 10.11867139187858 H 6.80088745079714 20.02501104446426 12.36581096612210 H -0.26806668287661 18.45008533749738 15.17681659438659 H 0.21844825822200 19.05926699023006 13.59140908923430 H 3.72150920556108 16.87940796039864 17.26308311749827 H 1.10817874507796 26.69323915142036 15.63398117711587 H 2.56252118767275 26.35506922920283 14.67654693890891 H 5.03653931452419 16.10076404816731 15.30695760562630 H 3.65052504274038 25.19256253142792 16.09241695673330 H 4.31663615920212 16.67797950585838 13.01686959433169 H -3.60612894345227 21.61167340381003 14.18922726834979 H -2.32068837163088 20.52251791054690 10.99720877165626 H -2.20250068452356 23.01118279743888 11.13355347584329 H -1.78736466320912 19.96657676573053 14.15953067633198 H -0.21017994687982 24.93430831681043 17.02508730236655 H 0.18920357996252 20.60645341216254 17.64327249633216 H -4.22126142808128 25.95843127241388 15.89002393432692 H -4.47954567178842 23.74357610989044 14.79741017604311 H -2.07955225842431 26.53870470573406 17.01560400288874 H 1.31984960429018 19.24258453022795 19.35991841383861 H -1.15890523985539 27.74438159658269 10.34940123836213 H 3.60267571607692 19.84933611102269 20.13777354694898 H 4.72815273361506 21.86010415367044 19.21325337426579 H -0.57684809187549 27.83848424027148 14.60677192487280 H -1.79805808374957 28.59871007063523 12.58899433871921 H 0.82116138298943 17.61927361756197 11.50391442885968 H 3.14206094038792 17.54850611153605 11.00255636471951 H 3.48982672631358 25.10027015203017 13.10166769581448 H 3.20996726825548 25.30790638876815 10.73450665012933 Si 8.83438001787244 16.44845999441830 12.05413002141150 Si 8.56214999723434 9.89737999116170 10.67585001885065 O 10.50836000141217 14.44492998439730 15.30725997139754 O 9.33455997965214 10.34307003793783 14.76090996720305 C 9.92144010522349 13.88052993135493 11.18727023146243 C 8.78828991357767 14.56531002966948 11.71672991840726 C 9.55604000295772 12.07609999193124 16.38357000434835 C 11.14428998549055 14.55509001238368 10.93058995958592 C 7.59137996750499 13.83219001520130 11.96734981982157 C 10.67720996460461 15.65814995053422 14.67633002189032 C 9.74594989624945 8.76799987079353 13.07039993375467 C 5.26489001746779 13.76273996613602 12.74644004424237 C 7.51946004311264 12.43468997352315 11.67334020428944 C 9.70983999746060 13.87602998236492 18.08858002079709 C 9.84891993319109 12.48305004931207 10.89292988435219 C 8.75613001140539 11.11858996635810 15.71554004957407 C 8.96269999606282 12.91849000330950 17.36676000044723 C 6.29959000253969 11.75732999053327 11.93523001277612 C 6.43793001291242 14.46594001500720 12.50088003725660 C 7.38909999728139 11.00870001604627 16.02475996161196 C 9.78602998625105 8.89154001767906 11.65712003139485 C 8.70620004446645 9.43152002874114 13.93901002275650 C 5.19660997451322 12.41319003219229 12.46494993030770 C 6.80908999932590 11.83448999179969 16.98141001822849 C 10.79318006137571 8.22796006454102 10.93629999777879 C 8.64598002106679 11.75451001175843 11.12626991390867 C 7.42841992453625 17.64810992198942 14.15390001054161 C 7.57853000221797 12.78623001399358 17.65688998647684 C 8.56208003742839 16.87897997497788 13.84701001269658 C 9.43330007424614 16.48116017234597 14.89285994183788 C 7.15397004968439 18.02467005940456 15.46878000637068 C 10.72316006356021 7.98731004042160 13.71328007809157 C 8.00405997707505 17.63084998708323 16.49809997390578 C 9.13377997907378 16.86481992812228 16.21297006148644 C 11.41348000536344 13.43753000715495 15.40753002460649 C 10.99323998580578 12.20988000737396 15.97103997530109 C 11.91877000728303 11.13232000232558 16.06630001668907 C 12.73213000121130 13.58263000501086 14.94363999923980 C 13.63478000004979 12.52866999181968 15.03245999551652 C 13.24550999128510 11.30695000023595 15.58981999518419 C 7.73535999844805 14.55444998795801 19.31265001779702 C 9.09744000299396 14.68378003105512 19.04957995371661 C 10.99985000077419 11.84968997696486 10.35212001034846 C 11.57190001917074 9.89060001008295 16.64367002926929 C 14.17137999948399 10.25517999921632 15.67735000382919 C 11.75340996757382 7.45971994414418 11.59532001040889 C 12.25041998960467 13.89518999915911 10.41005995639199 C 6.97746000068100 13.60898999789159 18.62296000031969 C 12.50650995532637 8.85588998590382 16.72725993073792 C 11.71901999657837 7.34026002293505 12.98245996165013 C 12.17791001172253 12.54690000900638 10.11983004124045 C 13.80005001676595 9.03546000264696 16.24165002329255 H 11.22684164345087 15.61318464168589 11.13392129790105 H 11.54453018378877 16.20478631131183 15.08989362322721 H 10.87530279760110 15.51519007660932 13.59962096479709 H 4.40974312185542 14.28730905625607 13.16281200133932 H 10.77524343511912 13.96396003686483 17.90479666073828 H 6.21162900956626 10.70389506013320 11.71070092918552 H 6.47140527834282 15.52187278091135 12.74309896167234 H 6.77261319890274 10.29026489889051 15.49312942937622 H 8.18736702481152 8.65636118889296 14.53248838367122 H 7.93678313440429 9.92709328532819 13.32200127944864 H 4.28346622181629 11.85427627968678 12.64922718337201 H 5.74906112463551 11.74462164775267 17.20076421007571 H 10.82504469694588 8.30857404658784 9.85238933661612 H 6.75855101946007 17.96456602517989 13.35795826032547 H 6.27390540554261 18.62291183910870 15.68823164187325 H 10.70577069677915 7.90528011044864 14.79568481715196 H 7.78946088114249 17.91232411503121 17.52498151691171 H 9.79015450547372 16.54681837997789 17.01709702356307 H 13.04367411395443 14.51798654892141 14.48879218460127 H 14.64779967961820 12.65225968476026 14.66049874467116 H 7.26152777631022 15.18266214394890 20.06178788085386 H 9.69561091882385 15.40448192186899 19.60056520105485 H 10.97093333256164 10.79021410938537 10.12728087732628 H 10.57345896150003 9.75393371445596 17.04512859705162 H 15.18138098406000 10.40450014475742 15.30583877527540 H 12.52748665556378 6.95387525182255 11.02470239025575 H 13.16562531133235 14.45226637254094 10.23071844635206 H 5.91692000213193 13.49666423034576 18.83042110945019 H 12.22054604654368 7.91408757025454 17.18781313315009 H 12.46870289780954 6.74923374451803 13.50061290752186 H 13.03533957558091 12.01960827305747 9.71166514665335 H 14.52599903199605 8.23005620648873 16.30988160269998 H 7.71782673596820 17.08192508684271 11.30306691529050 H 10.07902989014157 17.08654170135683 11.56871545753224 H 7.20365362321395 9.32655738683492 10.81769135634915 H 8.93752490176694 9.73950190351999 9.24552078962767 ----------------------------------------------------------------------- rac-3a, dimer1 E = -5159.547307974368 176 Si 3.54452001174215 1.00551999336000 4.66675999873125 Si 3.21772001423927 2.61776998600531 11.12465000961063 O 3.94259998222224 5.39209006759280 9.25612999858969 O 2.95512004898913 4.37780008530054 4.92110996725933 C 1.73272995206388 6.59771001673235 7.60548000276682 C 2.64063000393150 5.88029991795524 6.76517007256148 C 0.33040001547745 6.45021004122894 7.41898995431531 C 4.14559000468223 5.95538994136853 6.92551997238988 C 2.10427998642150 5.05783998560103 5.73518999431441 C 5.00330002990771 6.31115998956253 5.83450998946261 C 4.73868000066167 5.66371005443111 8.18752000297281 C 2.17041002667486 7.49173000894773 8.60378997592040 C 6.41349997933312 6.30817003464935 6.01592001653216 C 0.71336997925277 4.95071004439946 5.56824999534489 C 2.47194999798254 4.22036999258987 11.70141997866331 C 4.58452001628263 2.15418004677186 8.59729997729133 C 4.50391998114904 6.71727999501402 4.57384000556049 C 4.42114995215542 2.09749002307478 3.43977999078596 C 3.06710012287485 5.47597997366782 11.44049016969251 C 6.13761999994103 5.67627995982232 8.32781000593282 C 2.18457998722485 1.84742015870843 7.10194996530100 C -0.15944999139389 5.62592997254644 6.40710001674321 C 2.12868000622639 2.19724980194583 8.48595003206905 C 1.31194995985630 4.15442000572774 12.48970995556108 C 3.92211995961687 3.35898992443707 3.03700992868090 C 6.96113000526796 5.97767001276602 7.25446999403808 C 3.32589996747717 2.32087013335297 9.24566996827643 C 4.29279998471933 5.61821995259264 10.57723996180233 C 7.26888000494125 6.65371000467977 4.95716999596086 C 3.44148003225123 1.62520005855538 6.46681998196095 C -0.57453999971964 7.14362000444705 8.23966999850307 C 2.67564997772571 3.95472997137858 3.63543003143532 C 2.49399990253939 6.63415003525895 12.00093987453743 C 4.64058998467309 1.80875977165955 7.21263008777778 C 5.80986999887910 2.31117002580070 9.29722999289335 C 5.59342004902031 1.59725001531000 2.84990004235245 C 1.25982000772415 8.17572998724909 9.40932002900406 C 7.09177999712735 1.79964006585649 7.33382000721387 C 0.85400000450112 2.39074003301808 9.08289001082638 C 5.36769001224162 7.06673003283679 3.53424000309117 C 0.96042001023537 1.71589992551385 6.39592001792648 C 1.33895002024599 6.55366998880523 12.77885002402200 C 5.91670000206028 1.63114004255948 6.61366996037734 C -0.26708001155097 1.92294999297815 7.01404000250367 C 0.74524001927655 5.31575999788214 13.01816002935879 C 7.03842000504201 2.14044992738435 8.67125000991297 C -0.10812000626504 7.99815998303953 9.23506000992887 C 4.60913004512775 4.07957003271729 2.04195005427917 C 6.74566999612921 7.02618995966138 3.72160999622973 C -0.32020999882360 2.25902002198909 8.35330998064284 C 6.27059997810714 2.33427998495293 1.87786997510355 C 5.77733000005184 3.57242000311289 1.47214999687234 H 3.23163522483404 7.67853344231890 8.71896997051925 H 0.31814868462259 4.31282415745340 4.78458579344179 H 3.43223705163287 6.79531601783831 4.42944324105484 H 6.57669080188851 5.42266079102107 9.28723154434894 H -1.23202795418857 5.51406107763890 6.27511873723354 H 0.85468699877588 3.19070854020640 12.69964648455520 H 8.04014349558794 5.96423598054932 7.38017303725566 H 5.06517357674514 4.89969493297144 10.91053911991842 H 4.72265915792697 6.62641500201972 10.70004284168030 H 8.34315301449293 6.63709977667562 5.11815891540772 H -1.64102233812863 7.01019807249104 8.08116329439010 H 1.86918418873761 3.19745111536538 3.62843667283820 H 2.32677585639952 4.79633791869032 3.01322660583931 H 2.95898587976237 7.59837622390373 11.81752251956855 H 5.79832096249377 2.57546172172075 10.34467506222808 H 5.97403870502335 0.62278433858000 3.14595836829496 H 1.62700022593390 8.87334010252386 10.15552511779923 H 8.04596188152312 1.66579646710395 6.83220844941011 H 0.79113732443037 2.67819733309548 10.12702637895298 H 4.95351987685686 7.39545748799608 2.58530830295454 H 0.97230841498482 1.45630661635360 5.34726346865801 H 0.90363693410248 7.45700444044455 13.19651223630366 H 5.98296812421980 1.38650734702979 5.55935742702961 H -1.17934093181488 1.82023833077737 6.43280742073330 H -0.15413543691121 5.25334876280645 13.62446584869168 H 7.95110870630196 2.27726517351733 9.24468939104459 H -0.81456543273179 8.53207976046902 9.86445533542005 H 4.22782206580724 5.04670644766731 1.72898562287877 H 7.41644860036109 7.29653213333079 2.91085153492737 H -1.27349234656167 2.42888454179584 8.84569343130882 H 7.17799570357323 1.93840618162957 1.43026710233592 H 6.30077798942617 4.14604216554111 0.71272208801223 H 4.31406912212578 -0.26821470572503 4.68158113318515 H 2.21162175686911 0.67774100907302 4.10927348659200 H 2.35296380483155 1.54984332378869 11.69631197237226 H 4.53632119846691 2.47493840287678 11.78523219739600 Si 3.68179999023533 16.23349000663245 13.86475000228563 Si 4.00877998746112 14.62150001474286 7.40679999329366 O 3.28328001960597 11.84720993218813 9.27512000181867 O 4.27058994940844 12.86110991610719 13.61029002842447 C 5.49295004728862 10.64129998324070 10.92583000109260 C 4.58505999679482 11.35872008359736 11.76614992737792 C 6.89528997995487 10.78863996197666 11.11244004580091 C 3.08010999219996 11.28378006061793 11.60569002749801 C 5.12142001573953 12.18104001681187 12.79623000953466 C 2.22228997223316 10.92801001255794 12.69662001473811 C 2.48712000012704 11.57558994519068 10.34366999934503 C 5.05526997255344 9.74741999024688 9.92741002250853 C 0.81211002037974 10.93113996659307 12.51511997992343 C 6.51232002146706 12.28799995449824 12.96330000621823 C 4.75430000454603 13.01880000418539 6.82998002232021 C 2.64187998681359 15.08521995171861 9.93408002074264 C 2.72155001944038 10.52177000024294 13.95729999478821 C 2.80483004848031 15.14161997551390 15.09159001121878 C 4.15888987908655 11.76329002173197 7.09079983131265 C 1.08818999703875 11.56316003914502 10.20328999388592 C 5.04177001387968 15.39147984092121 11.42962003396465 C 7.38513999212732 11.61278002639053 12.12444997948262 C 5.09769999400173 15.04169019856191 10.04559996947087 C 5.91435003930159 13.08457999814277 6.04177004111173 C 3.30358003735877 13.88000007806423 15.49435007196267 C 0.26457999306230 11.26175998985638 11.27656000623099 C 3.90052003316750 14.91832986748310 9.28580002703566 C 2.93312001753404 11.62122004625709 7.95397003805127 C -0.04338000528441 10.58559999118927 13.57380000619700 C 3.78485997270261 15.61388994272884 12.06467002140775 C 7.80021999899118 10.09522999360130 10.29176999766367 C 4.55000002239166 13.28407002464865 14.89602996758508 C 4.73181009971135 10.60503996436913 6.53031012586762 C 2.58577001797603 15.43058022887238 11.31875991697654 C 1.41655999794313 14.92846997539521 9.23405000663955 C 1.63260994794004 15.64205998586497 15.68138995845472 C 5.96584999541407 9.06342001191079 9.12187997474086 C 0.13460000306012 15.44014993601440 11.19737999653848 C 6.37239999857832 14.84799997023815 9.44874998789724 C 1.85767998444077 10.17231996764106 14.99681999621584 C 6.26589998657842 15.52275007536944 12.13574997981112 C 5.88691998010950 10.68536000884721 5.75246997594147 C 1.30963999760002 15.60839996006820 11.91763004203880 C 7.49341000977097 15.31551000661502 11.51769999486793 C 6.48086997881857 11.92317000114981 5.51327997212492 C 0.18799999566217 15.09938006992660 9.85993999233900 C 7.33379000411253 9.24083001940108 9.29624998857730 C 2.61632995930338 13.15949996547278 16.48929994608427 C 0.47972000347055 10.21301003618338 14.80936000593958 C 7.54657999756308 14.97948997978181 10.17843001665832 C 0.95518002512484 14.90511001725387 16.65331002580123 C 1.44817000487673 13.66684999752728 17.05901000633461 H 3.99403748812622 9.56071922182809 9.81213227979118 H 6.90754688053162 12.92576638854205 13.74705828636579 H 3.79321585337039 10.44362149527989 14.10176189295972 H 0.64920260888663 11.81688495328174 9.24385769320699 H 8.45771867313866 11.72452731493783 12.25652985509929 H 6.37180973886303 14.04821774898871 5.83192270397837 H -0.81442405128583 11.27529624347904 11.15079038587209 H 2.16089054556376 12.33990129879229 7.62067327379864 H 2.50308498903158 10.61311042383684 7.83108263702739 H -1.11764016638221 10.60231873160206 13.41273980491864 H 8.86670350853419 10.22853090125522 10.45037093454050 H 5.35659389674948 14.04121062186838 14.90313939859337 H 4.89866936630351 12.44236812394484 15.51822035399114 H 4.26663144175369 9.64088932663179 6.71363784272397 H 1.42814602795672 14.66421580273573 8.18659638450746 H 1.25221105335166 16.61661729498084 15.38534905799965 H 5.59865298241324 8.36592132487584 8.37557916519363 H -0.81959960554327 15.57414504271912 11.69891827995895 H 6.43529368591358 14.56057150472441 8.40460719804374 H 2.27175849055921 9.84349444076568 15.94575754750766 H 6.25398385285756 15.78230077069054 13.18441613747177 H 6.32209041196384 9.78197260094491 5.33477306858870 H 1.24333334516379 15.85300288183641 12.97194681879346 H 8.40564679077811 15.41803380935416 12.09900423698343 H 7.38029293286862 11.98545348898097 4.90703091728436 H -0.72467132621544 14.96275022463762 9.28642868632387 H 8.04022932737167 8.70690502542359 8.66685298214907 H 2.99741253428782 12.19227050088391 16.80225138127996 H -0.19113405735323 9.94267631408152 15.62005985415765 H 8.49986849191712 14.80947813203261 9.68610902899347 H 0.04781912504778 15.30113986292747 17.10084471956290 H 0.92453261413734 13.09328698072383 17.81835208804500 H 2.91251200963586 17.50738282869437 13.84994638825235 H 5.01471495687933 16.56095507561099 14.42237914132697 H 4.87376588978843 15.68930358360475 6.83525560041537 H 2.69024979199738 14.76460095075002 6.74613570618955 ---------------------------------------------------------------------- rac-3a, dimer2 E = -5159.546633317666 176 Si 0.06285995727164 9.49588999407535 4.59065996189721 Si 0.34010003648174 11.21616999530314 -1.83485999004291 O -0.39630999794541 14.04049000706067 0.00937000025466 O 0.58851998418061 12.92244000065640 4.26256997467467 C 1.75393998364997 15.28130999387456 1.66914000133070 C 0.87028000430856 14.50647000780767 2.48383000635844 C 3.15983000818934 15.14529999084286 1.83345000639980 C -0.63011999086743 14.56598998998807 2.33665000069296 C 1.42452999770695 13.64423998791605 3.46694998556079 C -1.48921996508997 14.87787997085548 3.43661999806879 C -1.21064000251284 14.29747999991708 1.06783000819127 C 1.28772001402546 16.22170001658602 0.72108002748719 H 0.23488999520377 16.40745998951324 0.57186998671522 C -2.89817000174046 14.86900996875904 3.25040000122424 C 2.81915999726381 13.54702997563426 3.61011999887410 H 3.26169002159652 12.89268016247489 4.34563002364696 C 1.10380991454738 12.81147002786050 -2.40400001089462 C -1.00818996762272 10.70775995629547 0.69132997480357 C -0.99279005567917 15.24218007417982 4.71105998196276 H 0.06529001230335 15.31121000401724 4.91426000041348 C -0.80630986990886 10.59147007457019 5.81302003265115 C 0.52028995618278 14.07587998000539 -2.15530007898279 C -2.60746999950195 14.30870998771328 0.91740000383252 H -3.06727999538047 14.10027999802187 -0.03852000877858 C 1.40286001601509 10.39029007207452 2.16845002208631 C 3.67305000125475 14.27586998284261 2.79641001234233 H 4.74312000325053 14.16849997207835 2.93248998254812 C 1.44863994656791 10.76498971792587 0.79104002726417 C 2.27407004113330 12.72776999487100 -3.17581993881436 H 2.72909999773665 11.76781999212169 -3.38682001904702 C -0.31787990731133 11.86712988530537 6.17476014021372 C -3.43828000275100 14.57568999176403 1.99699999970216 H -4.51144000047999 14.57098999766694 1.84508999876397 C 0.24568005688408 10.89360028929828 0.03978001325171 C -0.72274998618677 14.24039000116057 -1.31906998734284 H -1.53172999573696 13.56383999567420 -1.66534999754406 H -1.09403999454513 15.28499999946426 -1.41608999910262 C -3.75772999296798 15.17092998871719 4.31942002700558 H -4.83308000094021 15.16002002864627 4.18548998518104 C 0.15054995782063 10.14421991101315 2.80330992408614 C 4.04410999087377 15.89462997610082 1.04092994035874 H 5.11655000290316 15.79019002201923 1.15735003229725 C 0.90099997472251 12.47230000560513 5.53010998354302 H 1.74016997743883 11.74895000303189 5.52229998868397 H 1.21582997831228 13.35502000836604 6.12009997889928 C 1.12213000364385 15.22382998838923 -2.70534000117064 H 0.69507001364509 16.20460001507874 -2.53829997425397 C -1.05412001314975 10.33341995066224 2.06840999025373 C -2.23820998998377 10.87146009729168 0.00133006398940 H -2.30137001232662 11.16056994916839 -1.02732000833283 C -1.95334008744367 10.08355002603363 6.44374992012019 H -2.33599000052325 9.10340998099794 6.18703001392520 C 2.17438769780064 16.96900950001447 -0.01619583836194 H 1.79641980326083 17.70601375470896 -0.71961726996445 C -3.48818120936534 10.34169073078765 2.00398368921038 H -4.44468003714688 10.21890391195414 2.50338492081115 C 2.71384127346153 11.02817945056143 0.18779108875233 H 2.74614729527423 11.36586969043060 -0.84268231176325 C -1.85503781997677 15.56922664901330 5.72956171324133 H -1.45344330379248 15.87588090198001 6.69187953778388 C 2.65248958213852 10.24505949999680 2.84780372971537 H 2.65582773145525 9.94220673782258 3.88608692131391 C 2.27970658326814 15.11890962698934 -3.46972772150772 H 2.73344878584253 16.01547504671625 -3.88297198214777 C -2.32353102480728 10.16549180915510 2.69360958524346 H -2.36626949874320 9.91610477981247 3.74822516489130 C 3.84791642973372 10.47934747320550 2.23013737751671 H 4.77491937989776 10.36050244593867 2.78432954892971 C 2.85870553984857 13.87643877022625 -3.70186670526229 H 3.76257788157028 13.80102441083776 -4.30013184068264 C -3.43891297580651 10.69550360686880 0.63786990428234 H -4.36436557723328 10.83950593040473 0.08677746291943 C 3.56564320063362 16.79686689456151 0.12391770117924 H 4.24985766843962 17.38609155085862 -0.47964156900944 C -0.98190582856366 12.58627302564699 7.16627861245460 H -0.60854823412108 13.56510705388858 7.45236251983726 C -3.25125396914098 15.51644221651116 5.54729332080147 H -3.91696844655709 15.76386664404090 6.36898183831726 C 3.88268656285997 10.89277595376209 0.87913517741847 H 4.83184374789850 11.10680332015359 0.39676702891634 C -2.60795366863071 10.82629579291475 7.42354006643473 H -3.49404146242306 10.42648776471953 7.90889879332346 C -2.11819688855919 12.07527875910650 7.78642164186336 H -2.62144038992398 12.65769175925968 8.55292063823489 H -0.70237235432910 8.21974373907092 4.57448841141810 H 1.40291197413604 9.17358588257695 5.13472808269882 H 1.18613798131071 10.14327456710305 -2.42514911196191 H -0.98929992966068 11.09899584960696 -2.47812837066282 Si 3.73574989263404 16.25632999266040 13.81115996178731 Si 3.88232000555315 15.00212005486133 7.24996000957730 O 3.27435000028907 11.62709999798290 9.46396000139561 O 4.26366000668226 12.75446999670517 13.61483999053579 C 5.42905997669596 10.34094999712312 11.07904000126007 C 4.55123000484223 11.11881998512950 11.89225001722969 C 6.83465001201839 10.49134000186960 11.22535000208735 C 3.05271000032056 11.04375999541049 11.76661999935643 C 5.10486000061406 12.01392000465092 12.84422998747686 C 2.20829001282599 10.73250001283994 12.87517000357401 C 2.46228000203655 11.34213000272703 10.51504999791414 C 4.95523001653852 9.39087997312000 10.14545003809718 H 3.90002999083737 9.20550001758728 10.00710998104290 C 0.79714999413661 10.75348002299673 12.70867000528596 C 6.49878999323696 12.12835006978764 12.97360998111082 H 6.94001000716357 12.80677992039042 13.68993002287962 C 4.61886997951427 13.34374001807305 6.83970997686767 C 2.58218004503335 15.45627009244563 9.82182996853849 C 2.72332998122411 10.36820994584891 14.14054998111076 H 3.78557000668425 10.30294001416662 14.32522000644992 C 2.83765019464230 15.16747996518645 15.02801010722227 C 4.09443995555338 12.11782998738195 7.32061995254791 C 1.06205999938031 11.35471000616867 10.38272000426433 H 0.58986000195154 11.58900000435355 9.43946999827827 C 5.01261997714211 15.51702006118568 11.30054000440108 C 7.35069000314445 11.38444999988263 12.16732000978232 H 8.42128000224391 11.50309000640871 12.28770998698103 C 5.03348001109608 15.27285004982978 9.89249999939142 C 5.76393003735544 13.33258998760126 6.02641004745900 H 6.18193998773721 14.25814000518491 5.64996997646328 C 3.31231001509927 13.89631008166941 15.43686005987785 C 0.24243999992980 11.07073998335831 11.46697999337754 H -0.83264000119084 11.08981000261266 11.32966000045661 C 3.82132998017141 15.26024976693690 9.14266002421671 C 2.87888001587007 12.02285000072676 8.20635002083230 H 2.33939000185822 12.97971000211150 8.29923000047514 H 2.17860000379131 11.28056000387486 7.76885999645938 C -0.04841999551975 10.44961002559865 13.78783001456993 H -1.12552000346669 10.46890998122024 13.66977999027689 C 3.77862004037557 15.75767990294828 11.97005998510586 C 7.71435999237849 9.73600001641423 10.43325996706885 H 8.78731000144217 9.84909999028190 10.53549001962718 C 4.55659996545727 13.27104997944946 14.86076994575375 H 5.39193999751364 14.00091999730790 14.84120000991894 H 4.87470999581705 12.41906999861900 15.50193000233855 C 4.73865002084660 10.91791001330122 6.97254001306278 H 4.35312999460302 9.97062999106764 7.32648000248512 C 2.56279998244390 15.70224016509462 11.22958999684911 C 1.34095998054781 15.42705984890742 9.13146004388979 H 1.25706000510364 15.24891007782291 8.07930997492846 C 1.67431986704516 15.69117996052642 15.61683986886791 H 1.30232003542494 16.66781002743669 15.33257005974315 C 5.83772131310024 8.64409979841338 9.40215891143301 H 5.45590984507048 7.90325270554425 8.70403576669585 C 0.13108408194047 15.82125150363775 11.19063314345127 H -0.81515071600028 15.94289897378856 11.70937137274056 C 6.28701729138554 15.03670637307200 9.25378820583791 H 6.30814934483111 14.84246791281906 8.18778996127186 C 1.87455002678841 10.04727282226799 15.17256430771849 H 2.28853780102426 9.74402319899918 16.13093596335029 C 6.26512607723678 15.49105722755598 11.98902617130829 H 6.28176929512630 15.66039950832166 13.05687810073587 C 5.88033886477526 10.93046796869230 6.18091450293915 H 6.37216214961318 9.99394538003357 5.93294138614242 C 1.30723015795181 15.87148415741973 11.88116105646705 H 1.28394805838527 16.01864600781151 12.95551169334828 C 7.44492836430109 15.25223550720284 11.34503532825502 H 8.37394262611094 15.23148126669005 11.90788952241853 C 6.39305671321479 12.13406224746725 5.70510315836631 H 7.28368105037901 12.13713530347362 5.08259785344974 C 0.15424710900438 15.59988559892587 9.79566465249685 H -0.77999905839813 15.56305340505945 9.24204040007016 C 7.23002633762694 8.82323286737601 9.52943507320860 H 7.91127658069243 8.23128491601078 8.92504218380296 C 2.61021817203541 13.19922108613821 16.41771749856561 H 2.96897365790106 12.22455479146294 16.73463648556893 C 0.47546796155386 10.10057672311116 15.00803004314733 H -0.17906671579913 9.85302867861717 15.83864916404992 C 7.45985808961223 15.02200967022254 9.95086043670024 H 8.39753429923701 14.82737834690833 9.43889123606125 C 0.98536283689699 14.96971972338021 16.58890906296119 H 0.08760021700158 15.38421202648359 17.03919686740736 C 1.45442208558147 13.72430377976915 16.98793281482975 H 0.92239555860702 13.15699842980524 17.74625601079227 H 3.03479776218674 17.56754245545471 13.88001229438783 H 5.10044032866842 16.48878417750188 14.33850576383209 H 4.77318917967526 16.02607707896798 6.64215967625589 H 2.55786294370729 15.15551318694162 6.60620332194216 ----------------------------------------------------------------------- rac-3a, dimer3 E = -5159.538629309667 176 Si 3.50978001786033 17.98421999044084 4.64077000284147 Si 3.24670997674905 19.51506996857486 11.11968001668050 O 3.97920994935852 22.35443009416892 9.31468000028769 O 2.96067006205321 21.36868007598063 5.00480997129806 C 1.87278997072689 23.68040999267744 7.67529001979011 C 2.73414999170536 22.90185994230048 6.83910005889840 C 0.46331001750317 23.58608001597609 7.51320997360303 C 4.23772000317829 22.91339989328888 6.99400996975628 C 2.15092999002339 22.08510001806488 5.83048997735540 C 5.11560003454006 23.21870999190616 5.90620998977904 C 4.80386000897070 22.60573004185369 8.26250000899388 C 2.36583002670206 24.58739000451519 8.64253999299537 C 6.52277998365322 23.16172005110100 6.10170002339215 C 0.75407997531943 22.02832003097264 5.69130000584134 C 2.47946005185738 21.09812002682696 11.71094997825998 C 4.59025001994184 19.05888017126941 8.58297995264126 C 4.64230997021258 23.62415999649855 4.63617000102754 C 4.36391994659899 19.10169002846171 3.42726999895880 C 3.06116005472708 22.36587996778149 11.48071011717125 C 6.19943002153320 22.57149999989825 8.42086999172819 C 2.17575998281144 18.76727014750479 7.10752996858945 C -0.07639999908789 22.75544999397699 6.53098000573234 C 2.13330000192838 19.09396975841980 8.49697003253003 C 1.30907995206115 21.00070999712899 12.48105996296736 C 3.86188994352504 20.37467991876863 3.07071990261354 C 7.04492000092339 22.82976999515354 7.35208999224934 C 3.33842999010523 19.21911009327849 9.24365998125161 C 4.30370001822028 22.54045994358794 10.64655998056757 C 7.40036000085784 23.45546000750129 5.04533999568312 C 3.42681002508122 18.56849009252557 6.45417997487453 C -0.39858000022744 24.33950001203486 8.32661999478883 C 2.63839996937085 20.96671996874766 3.72090003551374 C 2.45887994197261 23.50473001006269 12.04826991785260 C 4.63322999002279 18.74135974807583 7.19169009087741 C 5.82128999110787 19.19347994543402 9.27704000881856 C 5.51825005383278 18.60969001204009 2.79656004273308 C 1.49504998696128 25.33724002203013 9.43607998444903 C 7.08485999840047 18.71713005199629 7.29309001061743 C 0.86339000323355 19.26071005204435 9.11241001655713 C 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10.77563299636129 14.61996384804362 2.41300705916002 C 12.78190498824498 13.64629906509536 3.46997206312258 C 9.96310799858848 15.10731296578384 3.48109001795380 C 10.15968600908654 14.16105932899733 1.26339188064964 C 12.69580199786873 16.32870299300765 0.88000099652134 C 8.54498800179836 15.09231502826355 3.35119298756268 C 14.17072501086509 13.55286295444138 3.70493495441506 C 12.31954797761073 12.69969999283454 -2.41059802444801 C 10.33230399498568 10.39310909097336 0.49438700574935 C 10.51848099746609 15.61776307221995 4.68536997042291 C 10.36672996719601 10.67307202748352 5.72510196322256 C 11.57636105126242 13.83351602880010 -2.04314393766267 C 8.75327499416493 14.09417076254285 1.15628707697393 C 12.63011199937492 10.22140698720212 2.15024899938555 C 15.02585399691371 14.36930701889661 3.02839701845945 C 12.74337300133431 10.59411698517557 0.75844299605323 C 13.39016501056246 12.88071100295501 -3.29875298677885 C 10.99002305354976 11.88377395884993 6.08570006301577 C 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12.12218998084410 8.19462598150804 C 0.08139099767508 10.26726307441797 13.67698203372385 C 3.68904099782441 15.84755997519042 11.99388100394549 C 7.75755600102489 9.66423899595215 10.66415100187309 C 4.57566898487495 13.52131598759570 14.66279098803702 C 4.23368895802803 10.77667901451350 6.69423295233306 C 2.54214600033707 15.68671908749517 11.18151498816282 C 1.45496800214510 15.46088712572718 8.98697899008835 C 1.50766101011043 15.52570601250429 15.64248401170036 C 5.90240500402751 8.70867598370916 9.48562801656785 C 0.10859300021439 15.66430812654066 10.96248799348514 C 6.37465999800109 14.92664698027872 9.52343000922886 C 2.04886600407264 9.80094607344883 14.96854002693353 C 6.17803400592683 15.72654101681819 12.17140099335958 C 5.28287302187753 10.62514699114182 5.80144602525910 C 1.22399700143647 15.74360790215597 11.73575500633182 C 7.38242099248804 15.40796295975372 11.64477101534555 C 6.02969398558891 11.73069000335206 5.43955098296471 C 0.23137800027329 15.55811482612871 9.55808101061480 C 7.27994699951151 8.75884201011811 9.76080199223901 C 2.76354296821256 13.17618896736896 16.34181596063090 C 0.64585500016980 9.81404693142050 14.83197197351720 C 7.48592700672062 14.98957003131647 10.29910498741301 C 0.95876098822571 14.72512198848391 16.63366698289046 C 1.59453601846709 13.55251802082500 16.98722402524267 H 3.96286280623932 9.46766030759381 9.94946593729134 H 6.89108638484350 13.03587449891179 13.67116685588910 H 3.93280448252680 10.20758166405318 14.05138788304378 H 0.62686619576799 12.20875608041139 9.54538467253217 H 8.42971579505700 11.55577322798219 12.47421263288531 H 6.31838059387057 13.83708285610440 5.66240665007727 H -0.77635825938974 11.36127493936157 11.36020756732869 H 2.19767062660124 13.05163009045251 8.05529427903291 H 2.08619494836569 11.27382413909624 8.05896859424242 H -0.99994689751808 10.27800069064652 13.55857718509829 H 8.82258033941656 9.72102438905590 10.87858337669535 H 5.28102283617879 14.35969771125100 14.54470853551978 H 5.07538657521049 12.73684929494713 15.24890418285670 H 3.64860379560894 9.91028221965479 6.99403694310646 H 1.52784538590193 15.37427440864447 7.90946567160212 H 1.00728826532142 16.45729762891065 15.38358681536903 H 5.52628662630803 7.99558598896633 8.75688080678241 H -0.87537589585135 15.69691929514259 11.42106417832777 H 6.47171446275507 14.58456754411339 8.49751727074553 H 2.49584770504324 9.41944352789799 15.88285811835359 H 6.12401313003974 16.04784434380966 13.20431782173532 H 5.51578392507171 9.64497286010048 5.39535335476293 H 1.11185972301171 15.82120240595078 12.81297375506949 H 8.27792370044141 15.47376913971638 12.25695605781105 H 6.85816350160764 11.62815463572274 4.74399919494856 H -0.66083967762233 15.54451325126579 8.93793670704176 H 7.96107520630644 8.08874951711012 9.24425827270332 H 3.24767816120662 12.23914432883088 16.60472663728485 H 0.02053903390704 9.44934403868755 15.64184916248094 H 8.45272850317837 14.71048847606301 9.89068242932534 H 0.03929589136660 15.02545834606400 17.12794178861893 H 1.17792707593029 12.91410790762843 17.76152545434022 H 2.51195747299713 17.58332945110905 13.77231792280235 H 4.72259114713150 16.91258073583488 14.35990032287325 H 5.32173234090200 15.78058848276043 6.85161297671356 H 3.01042719847780 15.31407127404322 6.55760813850139 ---------------------------------------------------------------------- rac-3a, dimer5 E = -5159.535866511375 176 Si 3.77515000607460 16.09483000653464 13.96736000602090 Si 3.94164999374795 14.43736000896804 7.52151998838777 O 3.34767005009474 11.59688991726798 9.41442000735136 O 4.41333991285538 12.70874989557926 13.67562003968041 C 5.54153001998381 10.39583002737430 11.02379996389119 C 4.66767000676871 11.14827004451403 11.86877995353748 C 6.94784998634050 10.56411998553617 11.14073002558205 C 3.16400998813997 11.06779010248023 11.75043002575322 C 5.23601001905463 12.01087000137064 12.84681000847379 C 2.32590996415891 10.74788001695311 12.86400001590008 C 2.55787999993816 11.32915995669461 10.48955998945558 C 5.06611997802170 9.44504999229855 10.09046001501227 C 0.91345001841015 10.74298996413138 12.70083998003798 C 6.63177002292005 12.13469996565065 12.94788999752268 C 4.74738998303875 12.86467999122191 6.94880003450020 C 2.64117998125573 14.89169989473058 10.08233003273252 C 2.84522002773563 10.38984000330987 14.13056999459647 C 2.96881002186720 14.98160998014538 15.21864999109562 C 4.21507990919212 11.58335001769759 7.22444984666254 C 1.15868997216272 11.30219998417108 10.36372001325529 C 5.07802001852511 15.26514988288997 11.50226002303883 C 7.47323999758085 11.43626999869152 12.09451999976909 C 5.10023999078646 14.90720025053379 10.12009996056627 C 5.89547004935922 12.98152000419240 6.14844004140017 C 3.50890003490606 13.72922008138377 15.59592006751076 C 0.34956000536445 11.02868000542873 11.45669000461709 C 3.88322004581237 14.74849986069606 9.39844003560244 C 2.99863998914132 11.38381005387540 8.09251003413871 C 0.07360999695565 10.43580999043216 13.78342000391687 C 3.83585996128061 15.46480989489003 12.17184003177017 C 7.82102000444195 9.84242999105239 10.31225999944333 C 4.74047006555117 13.15392004670913 14.94392997364833 C 4.84310005917051 10.45196000226801 6.66960007720422 C 2.61893000400588 15.24912022803855 11.46451990958063 C 1.39961000899964 14.70215005244353 9.42017998628997 C 1.81027995769058 15.45708998841754 15.85427996520626 C 5.94949002133395 8.72247997159038 9.28615001887871 C 0.16559000503384 15.20698993087415 11.41585999367951 C 6.36121999780638 14.74009994135787 9.48698999008529 C 1.99595997993851 10.07988995656186 15.19436999910374 C 6.31958998724227 15.42740006572787 12.17126998326088 C 5.98698000116251 10.58357999480154 5.88173999805239 C 1.35763000351007 15.40621996416075 12.09963004619275 C 7.53256001002993 15.24371001272405 11.51870999599217 C 6.51529997064377 11.84662000002596 5.62521996339996 C 0.18668998930191 14.85404005069833 10.08053998898547 C 7.32159999123961 8.92836003058744 9.38788998605214 C 2.87656994585124 12.99512995706760 16.61731993799748 C 0.61518000232717 10.11114004605719 15.02494000491463 C 7.55342999584388 14.90216997244335 10.18029002018044 C 1.18663002735604 14.70515001927424 16.84995003008494 C 1.72145000234853 13.47751000086379 17.23388000677952 H 4.00115999342925 9.25056799169759 10.02987941501430 H 7.05537090017472 12.80636506969848 13.68726244965426 H 3.91920113007503 10.32029857153292 14.26154415755505 H 0.70626177111216 11.52431302053785 9.40254740332320 H 8.54928381697758 11.56383754927716 12.17276736436055 H 6.30090007756417 13.96523984672079 5.92507690754348 H -0.73090757852173 11.03163220620435 11.34354189658322 H 2.20075375666708 12.08150350995037 7.77531601596683 H 2.60470992343017 10.36325019859125 7.95184409232389 H -1.00294058836637 10.44483173163761 13.63750846167137 H 8.89208964501216 9.99483976047294 10.41226195534067 H 5.53053922537979 13.92726496437487 14.90636461748621 H 5.13448837432239 12.32696844274391 15.55859915737500 H 4.43182273600973 9.46665403625056 6.86702590701021 H 1.38599985967820 14.42583592689494 8.37584857508282 H 1.39957405908598 16.42436448999685 15.57556521544648 H 5.55787840868167 7.98145602632771 8.59556159857664 H -0.77602629739076 15.32603674191212 11.94421417227930 H 6.40025391086958 14.44884294699424 8.44308112937613 H 2.42238947710866 9.78665320479302 16.14936671317961 H 6.33270628086507 15.69343725248052 13.21829075885668 H 6.46372027530484 9.69879765582123 5.46973019398131 H 1.31771740625094 15.65891839696390 13.15339504128545 H 8.45890927922947 15.37062003939755 12.07224717801312 H 7.40459115812005 11.94843861992386 5.00939687110834 H -0.73936744492073 14.69206773718972 9.53587353670699 H 8.00709630386757 8.36951240580582 8.75693090338088 H 3.29210798599168 12.03793648075418 16.91646164638161 H -0.04346679926658 9.87089488155393 15.85485711919092 H 8.49505944197639 14.75178681448466 9.65996656225335 H 0.28925661568535 15.08126151482640 17.33341076483878 H 1.24137773987362 12.89282305777530 18.01329560982280 H 2.97191747326038 17.34766969378543 13.97252070503231 H 5.11522774319383 16.46158730588460 14.48163469013403 H 4.74156311772358 15.53644017228165 6.91533071562730 H 2.60042194183911 14.51302448611679 6.89657580337118 Si 7.02345999527958 7.93455001081142 13.87398999238583 Si 6.79161001212981 6.18438000314228 20.29015001012842 O 7.48281994841101 3.39092989400577 18.38230999163581 O 6.44431009015016 4.53161990022228 14.11355995748209 C 5.35840996879463 2.13443001622509 16.71023002678964 C 6.21953999103111 2.93605005262022 15.89547005157382 C 3.94881001228015 2.24198998341065 16.55964997279301 C 7.72356000634004 2.90737010155831 16.04174997766915 C 5.63536997701194 3.79021999474068 14.91830998536603 C 8.59267003528233 2.63004001801756 14.93927998827910 C 8.29937000371985 3.16559997777436 17.31721000824135 C 5.85168002576523 1.19271999459177 17.64397999046063 C 10.00131998542371 2.66365995779982 15.12950001878905 C 4.23827997776841 3.85845997307087 14.78881000452036 C 6.01412001233389 4.58797999735069 20.83658997308848 C 8.12052002038609 6.69155991925981 17.75399996853812 C 8.10871997056631 2.27448000032427 13.65831000237481 C 7.86455996564633 6.84748997477610 12.62286000654380 C 6.58047007218421 3.32230002224178 20.55669013044352 C 9.69611002201796 3.17790998285767 17.46909999079510 C 5.69828998226043 7.04488988545217 16.30345997750396 C 3.40842000216646 3.10774000037299 15.60851000017712 C 5.66219000349639 6.66708023367497 17.68007004094352 C 4.85276996105368 4.66981000450259 21.62175996356998 C 7.34407996393309 5.59596008630529 12.21897993152982 C 10.53333999826974 2.94607000032740 16.38777999339397 C 6.87120996484291 6.51981986336695 18.41788996418395 C 7.81430001596444 3.16168005577791 19.70590997719011 C 10.87051000473867 2.39572999254789 14.05934999548725 C 6.94644004489163 7.27581989487025 15.65639996690305 C 3.08726999746625 1.46668998971963 17.35291000077803 C 6.11605993921990 4.99353004216053 12.85099002687874 C 5.97196994765249 2.17071999920244 21.09127992648882 C 8.15662999113466 7.06839022163631 16.37751009505253 C 9.35561998494738 6.51053004652512 18.43069001350104 C 9.02995004451770 7.34120998647394 12.01581003839268 C 4.98130997974293 0.42214997082493 18.41775997721071 C 10.60958999421783 7.05914993412110 16.45919000514338 C 4.39535000239635 6.46831995133454 18.29151001624511 C 8.98674002491542 2.00108995488837 12.60734000972271 C 4.46440000898412 7.19279005226791 15.61691001351848 C 4.81468000020742 2.26758999206218 21.86446000675000 C 9.42428999861263 7.25202996366753 15.76224995185452 C 3.24581999138927 6.97509003165755 16.24785001430272 C 4.25316002028521 3.51534999883317 22.12568002846659 C 10.57526001191285 6.68763004656943 17.78909000858386 C 3.60407000716694 0.56548002723925 18.28057001891046 C 7.99718005514587 4.88490996318127 11.19445006429058 C 10.36256999183664 2.07092004802703 12.80388999356400 C 3.21103000591937 6.61644996173588 17.58147997395075 C 9.67440997543072 6.61294001700603 11.01597997311294 C 9.15534999448786 5.38865999952404 10.60170998849690 H 6.92198908239166 1.04276934256881 17.72893852754531 H 3.80337342518646 4.52686739890072 14.05291866238938 H 7.04003649849626 2.17600640369587 13.50486390197337 H 10.12384934462417 3.39631188852144 18.44225469208349 H 2.32995134946932 3.18974764198470 15.50633999147650 H 4.42081068116830 5.64139560471948 21.84845627872770 H 11.61095429103776 2.97850486794499 16.52166766801988 H 8.59246344260731 3.86899402312114 20.04961113262968 H 8.22675086506018 2.14689884689778 19.83541362506905 H 11.94329410163462 2.43443102224806 14.22653956646910 H 2.01342576670464 1.57145039870368 17.22565745313945 H 5.31440318733827 5.75431574501976 12.89838381930500 H 5.73713824613266 4.17143695098774 12.22055568932221 H 6.40893283328397 1.19740197969731 20.88974930325134 H 9.35881008906093 6.21995462570712 19.47120665831841 H 9.42799163287571 8.30726310200524 12.31653439085923 H 5.38835259673271 -0.30864047600377 19.11032695537670 H 11.55647834448989 7.19781526290354 15.94522581522121 H 4.34605520651726 6.16305790581348 19.33104075527990 H 8.58701050733186 1.70888866097345 11.64064299017276 H 4.46193681031380 7.47402486164756 14.57380483784272 H 4.35331986320078 1.36784280181606 22.26126714699178 H 9.47532036869032 7.51982360672811 14.71287136410498 H 2.32558950196624 7.09120307496641 15.68187810293417 H 3.35337483324967 3.59009085409234 22.73003993083587 H 11.49596021344742 6.53030164335631 18.34413391918883 H 2.92877116083264 -0.03286994876124 18.88576677577515 H 7.59528422591752 3.92856274579277 10.87417144918676 H 11.04373329908163 1.86050732212741 11.98408548126096 H 2.26455930143138 6.44107000422372 18.08489448364429 H 10.57592002266512 7.00488488018263 10.55328709759720 H 9.65120025442287 4.82242084598993 9.81855317385739 H 7.81104671405660 9.19704901296681 13.89866227514888 H 5.68684430544638 8.29175934800971 13.34431437198414 H 5.95930679151155 7.25849705109529 20.89752822833261 H 8.12250571375839 6.28311013222547 20.93370047211456 ----------------------------------------------------------------------- 9,10-disilylanthracene, monomer, S0 E = -1119.488804830888 30 Si -4.48693686510158 -9.02090045860427 -5.79166749565463 Si -5.00763354632559 -15.59734462141040 -6.69769828028518 C -3.42699194047316 -11.63701155612850 -6.55531533722600 C -4.53077317856001 -10.89330231399913 -6.08191248338158 C -2.17224382684293 -11.01825249472114 -6.85704286336818 H -2.07259089696435 -9.94283640824850 -6.71687826344773 C -5.74269440618854 -11.56249966620824 -5.79724323616033 C -8.06605017367325 -11.49678278576696 -5.02989470556479 H -8.92180365675245 -10.92761601137501 -4.66008046394533 C -5.85384919096900 -12.98632154983588 -5.98967416609596 C -3.53921712949821 -13.06843524897726 -6.75011649400703 C -7.10295923470601 -13.60951671707655 -5.68055636019334 H -7.21121697778691 -14.68780075751285 -5.81472093391806 C -6.88924941737718 -10.85951723357305 -5.31194753589296 H -6.83082757029373 -9.77981366099808 -5.15912072052967 C -8.17468414715474 -12.89753910428890 -5.21672537802406 H -9.11363510666311 -13.40717085602335 -4.98931793900059 C -4.75339252769946 -13.73321364476621 -6.46843288253360 C -2.38730867358288 -13.76914182458224 -7.23022332668880 H -2.45575310981834 -14.84557605817087 -7.38100945402003 C -1.09980577167545 -11.73199861222049 -7.31313910274241 H -0.15842130857847 -11.22283476864682 -7.53207986901022 C -1.20930553494592 -13.13229502354247 -7.50261129892945 H -0.35198064464980 -13.70290169304877 -7.86697718146749 H -5.53018652356498 -8.34841698344672 -6.62494521442212 H -3.17590068190225 -8.40025170653719 -6.12752611128711 H -6.12721887390135 -15.84761120983792 -7.65629222196678 H -3.80251582764679 -16.29883318255557 -7.21984992420263 H -4.77406144105323 -8.71507614350983 -4.35657423572041 H -5.36772181565029 -16.23138770438672 -5.39239652031345 ----------------------------------------------------------------------- 9,10-disilylanthracene, monomer, S1 E = -1119.369831275457 30 Si -4.48654525244459 -9.02973518684044 -5.78347386829492 Si -5.00489958572441 -15.59132610853757 -6.68700302135938 C -3.41478808478952 -11.64025428156552 -6.55920769629841 C -4.52825023864389 -10.88936945990887 -6.07703353989911 C -2.17364807110307 -11.03116765370709 -6.86246066835742 H -2.07170056566241 -9.95522640812238 -6.72195333870989 C -5.75479518706775 -11.56154453852342 -5.79117511415663 C -8.10026694160127 -11.50776535881440 -5.02564075752877 H -8.94818683018857 -10.92531746737176 -4.65960960592978 C -5.86637865629670 -12.98682149176060 -5.98388550204259 C -3.52695490549260 -13.06602593833087 -6.75382407564097 C -7.10348214534605 -13.60125695856636 -5.68049823489945 H -7.21616009543235 -14.67930824789560 -5.81490992509118 C -6.89057369198513 -10.86672326787859 -5.31442940694613 H -6.83553127533239 -9.78664825081592 -5.16144719482552 C -8.20702574361093 -12.88185464380703 -5.20876542097286 H -9.14053970286839 -13.40385794114037 -4.98903057335347 C -4.75258430806911 -13.73814945468136 -6.46690605082309 C -2.38730788032217 -13.75517886938540 -7.23309071966493 H -2.45390399447026 -14.83233447907125 -7.38496271891229 C -1.06715489531069 -11.74603974394774 -7.33601165130697 H -0.13532382672745 -11.22005731449796 -7.55305444991460 C -1.17472378979259 -13.11826944451244 -7.52225831856657 H -0.32985783021939 -13.70412323392267 -7.88969104906894 H -5.51410834958280 -8.33592518945422 -6.62440073247878 H -3.16489674759766 -8.41549100213063 -6.09867214560717 H -6.12051120941255 -15.86460695181836 -7.64862448417455 H -3.79268736034116 -16.29114435085945 -7.20091629338114 H -4.79826538293991 -8.71201588323825 -4.35314737625679 H -5.37587745162415 -16.23466087889327 -5.38588606553757 ----------------------------------------------------------------------- 9,10-disilylanthracene, dimer, S0 E = -2239.009337981622 60 Si -4.67188049404187 -14.18377320534664 -10.36569309952829 Si -4.22605274267783 -7.62289540745439 -9.42294702756699 C -4.41645298268168 -9.50288572738003 -9.54382090677591 C -3.38563449004572 -11.65956332109653 -10.19359716108550 C -5.61759871072183 -10.18805230864678 -9.25606542071235 C -4.59431013417827 -12.34248897414338 -9.93315949398902 C -5.70123580285152 -11.62230489807768 -9.43470439729196 C -6.78481360164440 -9.50614713834919 -8.78860662694634 H -6.74461606346054 -8.42519060836352 -8.66400361882373 C -2.22595675749822 -12.34780369533930 -10.66474232895831 H -2.27063037498810 -13.42870962886745 -10.81267960838464 C -3.29400202299136 -10.23662855352822 -9.99117648646621 C -1.05193399816735 -11.69663939532068 -10.92574143831414 H -0.18380279313683 -12.25445813223838 -11.28395498816420 C -6.93024186537455 -12.26958950637086 -9.09329206138600 H -6.99704059819303 -13.35187906507244 -9.19258300267084 C -2.04697162573039 -9.59851892467777 -10.27309802770373 H -1.95048344387606 -8.52115194970978 -10.12284058657015 C -7.94166323076745 -10.16861995451318 -8.48965003458393 H -8.80981537721956 -9.61301463386850 -8.12796300922946 C -0.96084688521369 -10.29690939759738 -10.72484024040102 H -0.02329734265437 -9.77584662207109 -10.93213354811681 C -8.01456105838720 -11.57558035207310 -8.63717325897051 H -8.93177018185761 -12.10670574900551 -8.37526853167556 H -5.47221097967034 -6.92442132641754 -9.00350286757525 H -3.15375428006580 -7.25769255564215 -8.44559271404367 H -6.03606357572935 -14.76355229808000 -10.23052549420590 H -3.74910471012469 -14.98951997118135 -9.50992811177221 Si -4.44546261403446 -9.04655327051613 -5.69558737600814 Si -4.98195466381917 -15.60582165158614 -6.62120945006729 C -3.44401430415350 -11.63005596853425 -6.59788038367320 C -4.54063354524070 -10.89282291931005 -6.10189066733809 C -2.20589891808853 -11.00173429625188 -6.94257635021224 H -2.12426412750130 -9.92008065647342 -6.84928376674112 C -5.75445512172097 -11.56025829994999 -5.82486024646361 C -8.07939730210028 -11.49174670442570 -5.06715133345429 H -8.93660855687114 -10.92191282198322 -4.70163233041953 C -5.86508853981404 -12.98278976262513 -6.01940217914528 C -3.54699293175480 -13.06396306122695 -6.76929362784799 C -7.11612181494680 -13.60456884401248 -5.71977876168005 H -7.22616417452069 -14.68189352308639 -5.86050678982600 C -6.90066115476509 -10.85596781084775 -5.34459348917474 H -6.84114561991492 -9.77513574917478 -5.20116956210079 C -8.18891447444738 -12.89128925484012 -5.25931678638262 H -9.12948916544938 -13.40067977229165 -5.03726572578025 C -4.75669108407284 -13.73152719201280 -6.47716207591920 C -2.38865009601547 -13.76436518282653 -7.23218532803736 H -2.44307552436171 -14.84555644070007 -7.34907192736967 C -1.13034322336287 -11.71308178566235 -7.39207169286111 H -0.20539880610447 -11.19601513325749 -7.65489023159111 C -1.22196883805127 -13.11989867619016 -7.53149947332293 H -0.36018163897196 -13.68934323574353 -7.88690963294927 H -5.39231725218262 -8.25139448769735 -6.53491180975919 H -3.08542693011569 -8.47157974804708 -5.88095880937213 H -6.06786960935871 -15.93338958960392 -7.59725962176921 H -3.75342918375144 -16.32259623553482 -7.06122174119621 H -4.25072758068509 -14.37433016006723 -11.78738543294718 H -3.82939995838449 -7.07125973853553 -10.75516506938896 H -4.82410634657067 -8.83412314831453 -4.26485624610419 H -5.38021077491705 -16.17205157823540 -5.29556798918285 ----------------------------------------------------------------------- 9,10-disilylanthracene, dimer, S1 E = -2238.923259375846 60 Si -5.02236380694872 -14.20785837437354 -10.16777434527999 Si -4.50362150271391 -7.66997432894302 -9.30213212012582 C -4.68224070692107 -9.55345648625895 -9.24580506560493 C -3.67203562047159 -11.73651207927822 -9.86176396894032 C -5.94304882925510 -10.19851375424979 -9.09267248152847 C -4.92617672411090 -12.38829908020238 -9.68827374727510 C -6.06496210884396 -11.62089505306052 -9.31486841515488 C -7.10889885973045 -9.48519590091539 -8.72001537709610 H -7.03291389840842 -8.41413155990663 -8.53664084421743 C -2.52107772279618 -12.44542826959312 -10.28587986719227 H -2.59287590021337 -13.51793062976118 -10.47433437505855 C -3.54888133065236 -10.32120955813635 -9.63359317503252 C -1.29961283212377 -11.82429759561965 -10.48530845410465 H -0.43981268452819 -12.40779241836284 -10.82034706184085 C -7.34512620757721 -12.20977197443986 -9.15828673041121 H -7.45167590062106 -13.28117603497378 -9.32174259506951 C -2.27731361403242 -9.72600567870246 -9.82208922312205 H -2.15406150711828 -8.65751715327580 -9.63344764261360 C -8.34577935494000 -10.09805618788503 -8.59594153489859 H -9.21887574257834 -9.50379441596745 -8.31724539405692 C -1.17625458640790 -10.45212980404482 -10.24584317248623 H -0.21694799702743 -9.94984482364043 -10.38876877210435 C -8.46690159480122 -11.47194222773598 -8.82206532766393 H -9.43456307734859 -11.96778075341245 -8.72300628372608 H -5.72202472648435 -6.94153300675211 -8.85195665579793 H -3.36474127512836 -7.17691776885699 -8.47036019314454 H -6.31851810327656 -14.84915834831076 -9.81445441673895 H -3.93555255315507 -15.01772724766515 -9.53373610305971 Si -4.11897008268791 -9.02445285149555 -5.87104866972752 Si -4.66568959671290 -15.56355869526853 -6.73452452353202 C -3.08619279601163 -11.61906434988490 -6.70881819897796 C -4.22261226372643 -10.84685951854678 -6.33766673902331 C -1.80303893791635 -11.03574199134482 -6.86181945316842 H -1.69171899215366 -9.96518451172278 -6.69614375804175 C -5.47825494618363 -11.49449279045013 -6.16045514167301 C -7.84866991237495 -11.39894635978150 -5.52991305969945 H -8.70550858839274 -10.81249561290091 -5.19242480277779 C -5.60661939797466 -12.90954258448677 -6.38772123931394 C -3.21368145912255 -13.04082778709575 -6.93162851706841 C -6.87947605687423 -13.50055261856122 -6.19457702255452 H -7.00675639015642 -14.56885044780832 -6.38139684297796 C -6.62586985841573 -10.78174698121791 -5.73349737156213 H -6.54987031600068 -9.70948579408241 -5.54541518287825 C -7.97702350537339 -12.77088741587843 -5.76778933242587 H -8.93725066426523 -13.27029698414448 -5.62109098017733 C -4.47718183445220 -13.68090435092781 -6.77959894077527 C -2.05041203993052 -13.75876226305535 -7.30341338367318 H -2.13076495916390 -14.82934526655833 -7.48777209420892 C -0.68394393576903 -11.77800615296069 -7.19704626976682 H 0.28612876769686 -11.28637179111758 -7.29342494183959 C -0.81080954389843 -13.15105572583519 -7.42536824443701 H 0.06011414725569 -13.74882805420741 -7.70340060540633 H -5.21365373276158 -8.21843299848297 -6.49617935445394 H -2.82733942984573 -8.38706340809858 -6.24732783733946 H -5.81112414940447 -16.04236682722273 -7.56574588419706 H -3.45347200789896 -16.29625860972237 -7.19423248597387 H -4.84132113195781 -14.33904167773165 -11.65019681140778 H -4.22492924573809 -7.26631171446596 -10.71675968764476 H -4.27953522778303 -8.88174281082405 -4.38722693102744 H -4.94150314378985 -15.97600053979054 -5.32182234892149 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