This file contains the Cartesian coordinates of the optimized structures as well as the electronic energies at a M06-2X/6-311++G(d,p) level of theory. The coordinates are split into three sections: reactants, transition states and products. Transition states will be named according to the corresponding product compound. Frequency details will follow the name. Naming/Numbering will follow the main paper. Electronic energies are provided in brackets and all are reported in a.u. Int=Intermediate QM=Quinone Methide G=Guaiacyl S=Syringyl CA=Coniferyl Alcohol SA=Sinapyl Alcohol α=Alpha γ=Gamma Reactant Coordinates ---------------------------------------------------------- G-QM-Int (-689.04235540) C 2.78712100 -0.64631000 -0.15215200 C 1.86225500 0.51414300 0.07134700 O 2.51673700 1.67712600 0.14104700 C 1.74846200 2.84641900 0.34268000 C 0.52827300 0.33977300 0.18399600 C -0.06975300 -0.98596600 0.08167700 C -1.39730600 -1.20910600 0.17725000 C -2.45964900 -0.17221600 0.37765900 C -2.94921100 0.39166800 -0.95531000 O -3.95072500 1.35795200 -0.75359300 H -4.63471400 0.94592700 -0.21520900 O -3.61766600 -0.73334000 0.98719100 H -3.41698000 -0.97672200 1.89441600 C 0.82271100 -2.12090100 -0.14549900 C 2.14897500 -1.97040000 -0.25255600 O 3.98323600 -0.49033300 -0.24147900 H 1.03675900 2.99123000 -0.47615300 H 1.20790700 2.79747500 1.29332400 H 2.45560400 3.67150400 0.36500000 H -0.12410100 1.18830400 0.34092700 H -1.76884800 -2.22513200 0.06521000 H -2.09492200 0.66409700 0.98550700 H -2.12152900 0.87749200 -1.47458200 H -3.31007700 -0.44014900 -1.57392700 H 0.36764400 -3.10299700 -0.22530200 H 2.81933300 -2.80488100 -0.41908800 S-QM-Int (-803.55392089) C 2.34485300 0.63293600 -0.04710800 C 1.09293400 1.44154500 0.08532200 O 1.34760100 2.75470100 0.07917400 C 0.24561700 3.62986500 0.21049900 C -0.11858900 0.86020400 0.19583700 C -0.26139600 -0.59013500 0.18082500 C -1.46315200 -1.19959200 0.26894000 C -2.79924100 -0.52998100 0.37395400 C -3.42458500 -0.30239300 -1.00000300 O -4.68348100 0.31559800 -0.88555200 H -5.20325600 -0.22033600 -0.27711600 O -3.73199800 -1.35450700 1.06809200 H -3.45721700 -1.44454300 1.98392400 C 0.94176400 -1.40498000 0.05082800 C 2.16357700 -0.84847900 -0.05405900 O 3.42927200 1.14812600 -0.14056300 H -0.46132500 3.49465300 -0.61412300 H -0.26790500 3.46709700 1.16350600 H 0.65521600 4.63623600 0.18096500 H -1.01057700 1.46529900 0.28109300 H -1.50605200 -2.28548500 0.22441500 H -2.72810200 0.44030900 0.87841500 H -2.78494400 0.35716400 -1.58892300 H -3.49711600 -1.26969600 -1.51414600 H 0.80861100 -2.47946000 0.04274300 O 3.33104900 -1.49540500 -0.17645600 C 3.28522500 -2.90677600 -0.20873200 H 2.69293400 -3.25757600 -1.05996200 H 4.31439400 -3.23982000 -0.31599100 H 2.86375100 -3.30523200 0.71982900 CA (-613.84520944) C 2.39808700 -0.82095600 0.11761100 C 1.71484900 0.40270900 -0.00811000 O 2.53531200 1.49368600 0.02307400 C 1.93603100 2.76938700 -0.09216400 C 0.34139600 0.42838900 -0.15671800 C -0.39017300 -0.77166700 -0.17374400 C -1.85421300 -0.79385500 -0.30614400 C -2.69073200 0.24389500 -0.23195800 C -4.17555400 0.11392400 -0.38189100 O -4.87094400 0.60638900 0.75482500 H -4.53053000 0.15121300 1.52959100 C 0.30014000 -1.97538500 -0.05799500 C 1.68506800 -2.00411200 0.08969400 O 3.74434700 -0.83419700 0.25652700 H 1.42558700 2.87367500 -1.05414100 H 1.22586100 2.94025500 0.72211500 H 2.74521500 3.49303000 -0.02843600 H -0.17320700 1.37287800 -0.27226200 H -2.28199400 -1.78128500 -0.47561500 H -2.32677000 1.24882000 -0.03160800 H -4.53303200 0.71849700 -1.21883800 H -4.44004300 -0.93094300 -0.58577000 H -0.25190500 -2.90827500 -0.07726800 H 2.22571100 -2.93767300 0.18267000 H 4.05599400 0.07881100 0.24267000 SA (-728.35215851) C 2.10902600 0.28007600 0.07331300 C 1.14138800 1.28493700 -0.01708900 O 1.66727600 2.54492500 0.03474500 C 0.76924900 3.63493500 -0.03455500 C -0.20498900 0.98044500 -0.15519800 C -0.60444900 -0.35829400 -0.19944400 C -2.01660600 -0.74899400 -0.33129100 C -3.08766500 0.03936000 -0.21555700 C -4.49183500 -0.45505000 -0.38189200 O -5.28746000 -0.20256000 0.76763900 H -4.83857400 -0.58204000 1.52781800 C 0.36003100 -1.36598300 -0.11886000 C 1.71252900 -1.05704800 0.01993100 O 3.41946100 0.58577900 0.20120200 H 0.21991800 3.62807400 -0.98035700 H 0.06411100 3.61085300 0.80138200 H 1.37757300 4.53438600 0.02605200 H -0.93817900 1.76935500 -0.24604700 H -2.18313000 -1.80417300 -0.54466300 H -2.98690500 1.09409800 0.02921000 H -4.99292700 0.07317900 -1.19653000 H -4.48438300 -1.52346500 -0.63048800 H 0.03936400 -2.39865000 -0.16006700 H 3.49371000 1.54757000 0.21520100 O 2.71198400 -1.96594200 0.10812400 C 2.35912300 -3.33132800 0.05184300 H 3.29198700 -3.88439100 0.13375300 H 1.69954200 -3.60441700 0.88175100 H 1.87300600 -3.57633700 -0.89791700 ---------------------------------------------------------- Transition State Coordinates ---------------------------------------------------------- G-α-OH (-918.72796561) Single Imaginary Frequency (-245.02) C -3.28089200 -0.51715700 0.00538600 C -2.33518200 0.53515000 0.18033900 O -2.91400400 1.72574100 0.43009400 C -2.06748500 2.85142800 0.64322400 C -0.99363300 0.27430900 0.07904200 C -0.55807300 -1.05249300 -0.19505200 C 0.81264100 -1.38790300 -0.26293000 C 1.88090800 -0.59772700 0.41090900 C 1.80654800 -0.82488400 1.93524500 O 2.85227600 -0.13046200 2.55474100 H 3.66850300 -0.62325700 2.42705700 O 3.17694800 -0.99676100 0.01385400 H 3.17914700 -1.17405600 -0.93520700 C -1.51047500 -2.07607900 -0.38631200 C -2.85900800 -1.81617800 -0.27813300 O -4.57135500 -0.25812100 0.10533500 H -1.42233000 2.68138700 1.50888800 H -1.46532300 3.04803000 -0.24744800 H -2.72864100 3.69130700 0.83560500 H -0.27264300 1.07553200 0.17528200 H 1.05316100 -2.43776500 -0.41680200 H 1.74524900 0.47440200 0.23156300 H 0.86719900 -0.42326800 2.31781300 H 1.84617500 -1.89942400 2.14746400 H -1.17240500 -3.08456300 -0.59798800 H -3.60805100 -2.58722000 -0.40363400 H -4.70563200 0.67997800 0.30904000 O 1.47422700 -0.95445000 -2.11515800 H 0.92970400 -1.34716000 -2.80716600 H 1.44263900 0.04322700 -2.20194200 O 1.56744400 1.63408600 -1.94018800 H 1.48034100 2.26523800 -2.66030200 H 2.40644200 1.84003900 -1.47421200 O 3.79567500 1.74541600 -0.42326500 H 4.01158200 0.89970400 -0.00760600 H 4.32310900 2.42348100 0.00598000 S-α-OH (-1033.23666651) Single Imaginary Frequency (-256.48) C -2.82403600 0.65285000 0.11653700 C -1.63404200 1.41395700 0.18172900 O -1.86809500 2.73565900 0.32097300 C -0.74732800 3.60479500 0.44375100 C -0.40476100 0.80100400 0.10011700 C -0.35254700 -0.60459500 -0.04933300 C 0.88198600 -1.29164100 -0.12489600 C 2.15078000 -0.76597800 0.45629500 C 2.09286300 -0.85852500 1.99421800 O 3.32237400 -0.45393900 2.52850600 H 3.96145000 -1.16149000 2.39953200 O 3.27491700 -1.52661100 0.05620600 H 3.17547600 -1.78618400 -0.86804100 C -1.54382300 -1.36448700 -0.13388700 C -2.77843100 -0.75046000 -0.03972700 O -4.00073800 1.24284500 0.19811700 H -0.15329600 3.33729000 1.32122100 H -0.13214600 3.56419600 -0.45874700 H -1.15576800 4.60377600 0.56624300 H 0.50395700 1.38767000 0.11269900 H 0.83377700 -2.37743000 -0.17775000 H 2.29751500 0.28673900 0.19227100 H 1.32703200 -0.17931600 2.37081500 H 1.83613600 -1.88249300 2.28983700 H -1.47598000 -2.43950600 -0.24393600 H -3.87470000 2.19721500 0.31140100 O 1.52004600 -1.20227900 -2.00567900 H 0.82266700 -1.45564300 -2.62164100 H 1.77101800 -0.24422600 -2.17538900 O 2.34865500 1.24801400 -2.08229000 H 2.39856000 1.81465900 -2.85746900 H 3.23338300 1.26001900 -1.65599300 O 4.59573300 0.87975700 -0.64266900 H 4.58127100 0.04178000 -0.16017700 H 5.29869000 1.41832600 -0.27144300 O -3.97061200 -1.35373600 -0.07977800 C -3.99846200 -2.76666700 -0.22043800 H -3.49634300 -3.25057600 0.62209700 H -5.04909800 -3.04213400 -0.22560700 H -3.53503900 -3.07188600 -1.16320500 G-αO4-CA (-1379.72380078) Single Imaginary Frequency (-198.69) C -1.25995000 3.40848900 -0.69465300 C -2.43507300 2.82826500 -0.13369100 O -3.24350500 3.74036900 0.44741300 C -4.46722600 3.28461900 1.01337800 C -2.64571500 1.47692600 -0.21760400 C -1.68839600 0.66440800 -0.88763900 C -1.80423700 -0.73860700 -0.98011500 C -3.05329100 -1.54590200 -0.70810400 C -2.82970200 -3.04748100 -0.91709000 O -1.93802300 -3.58267800 0.04807400 H -2.47626000 -3.89351500 0.79814700 O -3.61317800 -1.27419300 0.56179200 H -2.90558500 -1.34840300 1.21614700 C -0.53382500 1.25923700 -1.44137000 C -0.31791100 2.61844000 -1.34660900 O -1.06869600 4.71505600 -0.59755000 H -5.09010300 2.81839200 0.24597100 H -4.27300000 2.57696100 1.82325900 H -4.96340400 4.16743600 1.40625600 H -3.52665900 1.01998800 0.21229600 H -1.09336000 -1.22247500 -1.64797700 H -3.79053100 -1.21628000 -1.45266000 H -3.79410500 -3.55643800 -0.85638500 H -2.40373000 -3.22430400 -1.90794400 H 0.19163900 0.63471400 -1.95142700 H 0.55853500 3.09320000 -1.76755600 H -1.81887800 5.11930900 -0.13638600 O -3.95331100 -3.82066700 1.85244200 H -4.54431500 -3.07936600 1.68272500 H -4.41743200 -4.44133100 2.41984000 C 0.47420300 -0.87812000 0.65585200 C 1.43759400 -1.43602200 -0.19864800 O 0.99116400 -2.47958000 -0.94119100 C 1.94991400 -3.21403700 -1.69602600 C 2.70738200 -0.88545900 -0.24183500 C 3.02229900 0.23112300 0.55176900 C 4.36897300 0.82680500 0.54878900 C 5.48316400 0.24847500 0.09795800 C 6.83206000 0.90397500 0.12322100 O 7.79657300 0.08584800 0.75629300 H 7.54971900 -0.02718700 1.67800400 C 2.03371800 0.79136700 1.36259200 C 0.75814300 0.23903500 1.41588300 O -0.80181200 -1.38982000 0.63756700 H 2.37941900 -2.59293100 -2.48602600 H 2.74118200 -3.59037600 -1.04354000 H 1.40943400 -4.04755300 -2.13680000 H 3.45513300 -1.29847300 -0.90546300 H 4.43765400 1.82339900 0.98028600 H 5.47333400 -0.76698200 -0.29220500 H 7.19645200 1.04554300 -0.89719500 H 6.76437500 1.89200800 0.59375400 H 2.26837500 1.65920000 1.96717300 H -0.01768700 0.65902700 2.04525700 H -0.85665500 -2.37146700 0.45738000 G-αOγ-CA (-1379.73078450) Single Imaginary Frequency (-254.82) C 1.25256800 2.38085300 0.06065000 C 0.84579600 1.39052300 1.00360700 O 1.86451400 0.91362600 1.73914800 C 1.64209500 -0.28267100 2.48261300 C -0.46607100 0.99843700 1.05901100 C -1.41755900 1.60974600 0.19386300 C -2.75835900 1.19034600 0.13564100 C -3.47255600 0.41419500 1.22518800 C -4.96307100 0.24795400 0.94686900 O -5.15982900 -0.45258500 -0.26828200 H -6.06001300 -0.82207000 -0.28038600 O -2.83025600 -0.78850200 1.55557900 H -2.72691200 -1.29187100 0.73757500 C -1.00650500 2.63586000 -0.68691300 C 0.31222100 3.02797300 -0.74694700 O 2.53242000 2.67289400 -0.07127900 H 0.91928600 -0.10705500 3.28302800 H 1.29294500 -1.07463400 1.81331700 H 2.60497300 -0.55413200 2.90835900 H -0.78662900 0.20697500 1.72317800 H -3.40556900 1.76712400 -0.52248900 H -3.39824300 1.05780300 2.11355200 H -5.39928900 -0.30233600 1.78459000 H -5.42865600 1.24061400 0.89882300 H -1.73930300 3.10840100 -1.33198100 H 0.65605500 3.79825700 -1.42521800 H 3.08534100 2.04215500 0.43058600 O -7.70115600 -1.40961000 0.06916800 H -7.91919400 -2.29430800 0.37451500 H -8.52665500 -1.01487000 -0.22440500 C 3.94294600 -1.73396300 0.43587500 C 3.55007800 -0.60061900 -0.28948300 O 4.36474600 0.50777400 -0.17699600 C 4.90758800 0.99172800 -1.41472100 C 2.36700400 -0.59175000 -1.00200700 C 1.52205300 -1.70890400 -0.98763100 C 0.17304900 -1.67192900 -1.56981200 C -0.48981200 -0.56159000 -1.90072800 C -1.92582800 -0.56133800 -2.32311100 O -2.76047600 -0.43852100 -1.14580200 H -3.71511300 -0.57262400 -1.31259100 C 1.94623100 -2.85186900 -0.30135900 C 3.14268400 -2.87062500 0.40327400 O 5.07490800 -1.72511600 1.16529600 H 5.43968300 0.18869700 -1.92834800 H 4.11517200 1.38563900 -2.05406700 H 5.59546300 1.79364600 -1.15532200 H 2.09859900 0.29783800 -1.56162900 H -0.33026400 -2.63369000 -1.65905100 H -0.01202300 0.40699000 -1.80066000 H -2.14537700 0.26475300 -3.00474800 H -2.19187500 -1.50349900 -2.80899600 H 1.31711800 -3.73529300 -0.29950400 H 3.46585700 -3.74994600 0.94656100 H 5.48836400 -0.85638000 1.07738200 S-αO4-CA (-1494.23415709) Single Imaginary Frequency (-219.86) C -0.93807700 3.34369200 -0.29071000 C -2.22423900 2.86986200 0.05326600 O -3.00904200 3.83415200 0.58649700 C -4.33793200 3.48504100 0.95316300 C -2.57131400 1.55294500 -0.15086700 C -1.62534400 0.68918700 -0.74784400 C -1.87546100 -0.69356000 -0.94555600 C -3.23643700 -1.35474400 -0.88085200 C -3.16116800 -2.85468100 -1.18369600 O -2.43006300 -3.55132900 -0.18318300 H -3.07030400 -3.83899700 0.49334100 O -3.90578600 -1.10950300 0.34088600 H -3.28083100 -1.26930500 1.06011600 C -0.34518400 1.16775200 -1.10807300 C 0.01410500 2.48204800 -0.86675600 O -0.60989300 4.60853500 -0.07424900 H -4.89616700 3.13940400 0.07943400 H -4.33073300 2.71258000 1.72647700 H -4.78960400 4.39249200 1.34387200 H -3.54504000 1.17811800 0.13123700 H -1.16820200 -1.20394700 -1.59765900 H -3.83887600 -0.88696500 -1.67015400 H -4.17615700 -3.25261800 -1.24555200 H -2.66300800 -3.01828700 -2.14231100 H 0.36260500 0.48337100 -1.55896800 H -1.37088500 5.07050100 0.30706000 O -4.60137600 -3.67901900 1.43517900 H -5.10131900 -2.87375200 1.26385100 H -5.17534100 -4.28501200 1.91053500 C 0.17163200 -1.22047700 0.83029800 C 1.14173400 -1.85449600 0.04048600 O 0.65365800 -2.79788700 -0.80116700 C 1.59049100 -3.61227000 -1.49944800 C 2.46876200 -1.47485900 0.16460200 C 2.82899400 -0.44234100 1.04741300 C 4.22338100 0.02037900 1.16319800 C 5.17509600 -0.13899600 0.24285000 C 6.58268200 0.35930100 0.39571600 O 7.52080700 -0.67944400 0.18940900 H 7.44949400 -1.30975700 0.91122600 C 1.84301900 0.17273800 1.82037000 C 0.51024900 -0.21030800 1.70685300 O -1.15362100 -1.54834200 0.64020200 H 2.18094400 -3.01210000 -2.19647600 H 2.24993500 -4.12472800 -0.79519100 H 1.00157000 -4.34167300 -2.04902000 H 3.23461300 -1.98050800 -0.40857600 H 4.45915200 0.57164100 2.07119900 H 4.97282300 -0.66196600 -0.68983100 H 6.79966100 1.10476700 -0.37302700 H 6.71288400 0.83764600 1.37308400 H 2.11709800 0.96627800 2.50500000 H -0.27090100 0.26939600 2.28507200 H -1.32805600 -2.51063600 0.39444000 O 1.20548300 3.03597800 -1.13324400 C 2.21054400 2.20039600 -1.68670500 H 3.09091200 2.82847000 -1.79301800 H 2.43257600 1.36403500 -1.01579300 H 1.90661400 1.82677900 -2.66924100 S-αOγ-CA (-1494.24238766) Single Imaginary Frequency (-268.52) C 1.38291300 1.16969400 1.32428600 C 0.73725000 -0.03113100 1.69928600 O 1.59767100 -0.94923900 2.17983200 C 1.08196500 -2.23042600 2.52591500 C -0.61758300 -0.18002700 1.52385300 C -1.35578200 0.88911200 0.96024200 C -2.71771400 0.75284800 0.62614300 C -3.63950900 -0.31569100 1.19150500 C -5.09206100 -0.12452500 0.76819200 O -5.19158600 -0.24732600 -0.64172200 H -6.09503000 -0.52112700 -0.88269800 O -3.18097400 -1.62163400 0.95269600 H -3.19955700 -1.77281900 0.00019700 C -0.70839900 2.09622100 0.59866000 C 0.65478000 2.23914500 0.76604400 O 2.68933700 1.30046100 1.47639200 H 0.37296000 -2.14215400 3.35309100 H 0.60472800 -2.69026400 1.65758200 H 1.93962900 -2.82408600 2.82997000 H -1.11701000 -1.10865300 1.76258900 H -3.21784000 1.66558400 0.30442400 H -3.60613700 -0.17290000 2.27948600 H -5.69123300 -0.89471600 1.25978600 H -5.44376500 0.86048400 1.09740700 H -1.29590600 2.90342200 0.17965000 H 3.05362000 0.46166400 1.80296500 O -7.75828700 -1.09884900 -0.95090900 H -8.02073100 -2.01169900 -1.09785200 H -8.54154200 -0.56478900 -1.10875300 C 3.89665300 -1.96697300 -0.55225600 C 3.62252700 -0.62956200 -0.90539300 O 4.69574500 0.19749500 -0.79996900 C 4.55578900 1.53414000 -1.26274800 C 2.34622400 -0.25417300 -1.28033700 C 1.30567700 -1.19917100 -1.29570200 C -0.08498900 -0.80620800 -1.56113200 C -0.49902100 0.33506600 -2.11093300 C -1.93649700 0.75407700 -2.19673100 O -2.72978100 0.01991300 -1.25518000 H -3.68962900 0.03325900 -1.45918800 C 1.59029900 -2.51603300 -0.94351300 C 2.87913000 -2.90328300 -0.58247700 O 5.13919700 -2.32416300 -0.17004500 H 4.25996500 1.54114000 -2.31568400 H 3.82657200 2.07786900 -0.65663800 H 5.53582800 1.99201100 -1.15462100 H 2.14087400 0.78421700 -1.51077100 H -0.83635200 -1.50856900 -1.20748500 H 0.20996100 1.05199600 -2.51597300 H -2.02541700 1.82680900 -1.98034400 H -2.35100200 0.58679200 -3.19636400 H 0.79600500 -3.25506300 -0.95841500 H 3.11150800 -3.92837300 -0.32024400 H 5.72359400 -1.56162300 -0.26676500 O 1.39252300 3.31153300 0.42596000 C 0.70906700 4.43382000 -0.10874800 H 1.47001100 5.18744300 -0.29196900 H 0.21369500 4.17653600 -1.05070200 H -0.02286700 4.82054700 0.60595500 G-αO4-SA (-1494.23954871) Single Imaginary Frequency (-179.71) C -1.21103000 3.20911100 -0.96997200 C -2.43813100 2.66480700 -0.49134900 O -3.25304900 3.60031900 0.04624200 C -4.52109200 3.17508600 0.53338800 C -2.67806400 1.32151900 -0.58559000 C -1.69357800 0.47941800 -1.17514200 C -1.80690300 -0.92449100 -1.18516100 C -3.05127400 -1.70562000 -0.83049300 C -2.84073600 -3.21872800 -0.94624500 O -1.92173100 -3.69622500 0.02168800 H -2.44129800 -3.96321800 0.80108800 O -3.56209300 -1.34711300 0.44094800 H -2.80942600 -1.24140100 1.03987200 C -0.49615300 1.04068400 -1.66987500 C -0.25216200 2.39570500 -1.56502600 O -0.98167200 4.50899700 -0.83935800 H -5.10911600 2.73297000 -0.27473200 H -4.39527000 2.45356200 1.34486400 H -5.01572400 4.06795000 0.90509400 H -3.58992100 0.88884100 -0.19737300 H -1.08729800 -1.45735100 -1.80483600 H -3.81163500 -1.42185600 -1.57157100 H -3.80521800 -3.71550900 -0.82219900 H -2.44949300 -3.46038600 -1.93815200 H 0.24352600 0.39436000 -2.12978600 H -1.75658100 4.93484900 -0.44304200 O -3.93107800 -3.82631000 1.83136100 H -4.40281700 -3.00230500 1.66707200 H -4.44148900 -4.34378000 2.45838200 C 0.47205800 -0.94303900 0.51343700 C 1.50966600 -1.63824300 -0.11825200 O 1.11584200 -2.80574200 -0.67934500 C 2.12241900 -3.66646400 -1.20248800 C 2.79429700 -1.11815400 -0.12644500 C 3.03886200 0.12210800 0.47987000 C 4.38086200 0.73018700 0.50090700 C 5.45517700 0.30960900 -0.16784300 C 6.79579100 0.97974600 -0.09659100 O 7.81246900 0.06309000 0.26096600 H 7.65190600 -0.24304700 1.15754400 C 1.99299100 0.82173500 1.08780200 C 0.69820900 0.30361300 1.09599800 O -0.79463500 -1.45850500 0.49267700 H 2.62442200 -3.20046200 -2.05394000 H 2.85120500 -3.91589800 -0.42786800 H 1.60566800 -4.56602700 -1.52585900 H 3.60102600 -1.66916600 -0.58808300 H 4.47308200 1.62037000 1.12011600 H 5.41958700 -0.57185400 -0.80357500 H 7.07788000 1.35586900 -1.08279600 H 6.75831600 1.83339500 0.59015000 H 2.20014700 1.77842900 1.54789300 H -0.82869900 -2.44975600 0.37603000 O -0.38530300 0.92036200 1.61331500 C -0.19174900 2.18335100 2.23460600 H -1.17968000 2.51403400 2.54818900 H 0.45847600 2.09309900 3.10867200 H 0.23095100 2.90487300 1.52960900 H 0.66070300 2.84678700 -1.93192200 G-αOγ-SA (-1494.24423654) Single Imaginary Frequency (-262.50) C 0.55346400 -2.89722000 -0.11751100 C 0.34940500 -1.79377500 -1.00128400 O 1.45995000 -1.43539100 -1.66530300 C 1.46262100 -0.17613600 -2.32774200 C -0.88020200 -1.19238400 -1.07244200 C -1.95431600 -1.69331900 -0.28446500 C -3.20567900 -1.05007300 -0.22685000 C -3.74416500 -0.11274700 -1.29315800 C -5.19953200 0.27121200 -1.04751400 O -5.33073800 0.89825900 0.21718900 H -6.19208800 1.34888900 0.26199000 O -2.91136400 0.99246800 -1.52967300 H -2.75450600 1.42207700 -0.67944000 C -1.75357100 -2.83089800 0.52883900 C -0.51965400 -3.43815700 0.59981100 O 1.75801400 -3.40090800 0.04685200 H 0.76254500 -0.18157000 -3.16720900 H 1.20573800 0.61869000 -1.61928700 H 2.47694500 -0.03710900 -2.69423000 H -1.03951200 -0.31805800 -1.68941200 H -3.96703000 -1.55499500 0.36524200 H -3.73371300 -0.70755400 -2.21674500 H -5.50562300 0.94904700 -1.84855700 H -5.82001500 -0.63234900 -1.09423900 H -2.57996000 -3.21953500 1.11430900 H -0.33337700 -4.29704100 1.23167400 H 2.45240900 -2.80459400 -0.30532800 O -7.78320300 2.09674300 -0.01325400 H -7.92912400 3.00668000 -0.28553300 H -8.63658500 1.76108800 0.27390400 C 3.88441500 0.89280500 -0.12805700 C 3.28685200 -0.24567400 0.40900400 O 3.81925400 -1.48851900 0.18920700 C 5.09019000 -1.73739000 0.80933300 C 2.08397200 -0.14449800 1.09471800 C 1.42374500 1.07755500 1.20937300 C 0.05919200 1.17945500 1.74898700 C -0.76103000 0.14807900 1.96226300 C -2.20016800 0.31375700 2.33925700 O -2.99146100 0.44636900 1.13140300 H -3.92014300 0.71677700 1.28509200 C 2.04036300 2.23178900 0.70370300 C 3.26354800 2.13850300 0.05496700 O 5.02950200 0.78928100 -0.83397000 H 5.84509900 -1.05912800 0.41342800 H 4.99989500 -1.62171300 1.89188800 H 5.34919900 -2.76581000 0.56760000 H 1.67480700 -1.05181100 1.52215400 H -0.31414000 2.18984400 1.91073700 H -0.41570300 -0.86612100 1.79833300 H -2.56710800 -0.54040000 2.91475000 H -2.35439600 1.22674400 2.91978500 H 1.54553000 3.18963700 0.80415400 H 5.30497200 1.67686400 -1.09956700 O 3.95551700 3.16931000 -0.49618100 C 3.45135700 4.48350200 -0.31391300 H 4.17338400 5.15103600 -0.77656900 H 2.48042400 4.59715000 -0.80363700 H 3.36345900 4.71604800 0.75064000 S-αO4-SA (-1608.75105667) Single Imaginary Frequency (-194.84) C 1.11067100 -3.15499500 -0.56517300 C 2.39727400 -2.65007000 -0.26909000 O 3.21375400 -3.58727400 0.26825800 C 4.54462400 -3.20105800 0.58949600 C 2.70486500 -1.33022100 -0.49590100 C 1.71688500 -0.49349800 -1.06437600 C 1.88251000 0.90764200 -1.16480600 C 3.18405900 1.64952900 -0.95595200 C 3.02322200 3.16227600 -1.13829000 O 2.19659500 3.72592900 -0.13010900 H 2.78292000 4.00461500 0.59723300 O 3.78374600 1.34385800 0.29055600 H 3.07916800 1.26616700 0.94874400 C 0.44787100 -1.01140300 -1.41142700 C 0.12722600 -2.33023200 -1.14003600 O 0.80807500 -4.41756800 -0.29195900 H 5.06826200 -2.85857700 -0.30646100 H 4.54148800 -2.41383400 1.34804000 H 5.02911400 -4.09035200 0.98274400 H 3.66924300 -0.92485700 -0.22482600 H 1.15758300 1.42942000 -1.78782400 H 3.86937800 1.29423700 -1.73739800 H 4.01124400 3.62611800 -1.10815800 H 2.56797400 3.37241500 -2.10949400 H -0.28713300 -0.35169300 -1.85510400 H 1.59274300 -4.85706600 0.06755200 O 4.31092800 3.86344800 1.54588200 H 4.75202200 3.02413100 1.37326300 H 4.89776500 4.40685800 2.07698700 C -0.27208900 1.17233600 0.62086000 C -1.28756000 1.89515300 -0.01344800 O -0.84418500 2.98445600 -0.68288400 C -1.81350600 3.86813300 -1.23670000 C -2.60563900 1.47098100 0.07801500 C -2.90184000 0.29719800 0.78395800 C -4.27936300 -0.21894800 0.87936000 C -5.29203200 0.10230600 0.07310500 C -6.67851300 -0.45643900 0.20745900 O -7.64423600 0.57457900 0.28187600 H -7.51897700 1.05792800 1.10284800 C -1.88047700 -0.43052900 1.40013400 C -0.55317700 -0.00970700 1.30811400 O 1.02872700 1.58057300 0.48764600 H -2.38679300 3.36925100 -2.02206900 H -2.48498600 4.23621100 -0.45786900 H -1.25257800 4.69698800 -1.66020300 H -3.39988000 2.04820700 -0.37377700 H -4.44970800 -0.95171900 1.66564100 H -5.16062500 0.81510200 -0.73819500 H -6.93726900 -1.03275900 -0.68383700 H -6.73464300 -1.12991300 1.07043900 H -2.13110300 -1.33721300 1.93407900 H 1.14660600 2.56908400 0.33116200 O -1.06150300 -2.91460200 -1.35647200 O 0.50801900 -0.66866600 1.81167200 C -2.07715000 -2.13196000 -1.96810400 H -2.94089000 -2.78570000 -2.05438100 H -2.33054300 -1.26722100 -1.34682900 H -1.76416600 -1.80444500 -2.96393900 C 0.26118700 -1.88878800 2.50038500 H 1.24041600 -2.27947300 2.76919300 H -0.32401500 -1.71106500 3.40635600 H -0.25627600 -2.60495000 1.85483200 S-αOγ-SA (-1608.75222914) Single Imaginary Frequency (-274.25) C 0.50779200 2.52851800 0.62498100 C 0.34672000 1.30909900 1.32975700 O 1.47971700 0.89585600 1.92566300 C 1.54120900 -0.45075000 2.37960600 C -0.86229300 0.65287700 1.32642300 C -1.95153800 1.22317800 0.62687600 C -3.17270100 0.53405800 0.47202700 C -3.66035300 -0.57087300 1.39500000 C -5.10053100 -0.97809200 1.09871400 O -5.21930700 -1.40549300 -0.24877200 H -6.04651900 -1.90685000 -0.35580000 O -2.78140300 -1.66394100 1.46316400 H -2.60745000 -1.95272000 0.55879000 C -1.81167900 2.47719500 -0.01889200 C -0.60181700 3.14294300 -0.00508300 O 1.68593000 3.10254500 0.52266100 H 0.85079900 -0.60901000 3.21215500 H 1.31143800 -1.13485400 1.55588700 H 2.56454700 -0.60227800 2.71503500 H -0.98037300 -0.30730400 1.80957400 H -3.96555700 1.08925400 -0.02619000 H -3.66669600 -0.12036600 2.39650000 H -5.36616800 -1.78661300 1.78451100 H -5.76109100 -0.12318600 1.28917000 H -2.66413500 2.90247000 -0.53339200 H 2.40402800 2.48825600 0.78237800 O -7.57068600 -2.80736700 -0.20972600 H -8.44326200 -2.49978000 -0.46916800 H -7.65115500 -3.75321800 -0.06031300 C 3.99230700 -1.07818100 0.02427900 C 3.34450100 0.10642400 -0.32085600 O 3.83107100 1.31880500 0.08868700 C 5.08629300 1.71089500 -0.48727100 C 2.13594400 0.06658600 -1.00294800 C 1.52183600 -1.14767900 -1.30437600 C 0.15420100 -1.21668700 -1.84272400 C -0.70784900 -0.19791800 -1.86747400 C -2.14613200 -0.34781200 -2.25169300 O -2.91695000 -0.70593700 -1.07509300 H -3.83452700 -0.99766100 -1.26145900 C 2.18804000 -2.34201700 -0.99155700 C 3.41540300 -2.30319500 -0.34504200 O 5.14268800 -1.04174000 0.72852000 H 5.87214700 1.01410100 -0.19707600 H 4.99398000 1.75462900 -1.57484400 H 5.30236600 2.70196300 -0.09468200 H 1.68365500 1.01325600 -1.27215500 H -0.18011700 -2.19973500 -2.17178100 H -0.39584900 0.78420800 -1.53226400 H -2.54987300 0.57806800 -2.67006200 H -2.28205600 -1.15596900 -2.97430100 H 1.72734000 -3.29051800 -1.23702000 H 5.44975800 -1.94901900 0.85687000 O -0.34095200 4.32453400 -0.58534700 C -1.40275600 4.97244900 -1.26519400 H -0.99030800 5.90412900 -1.64227800 H -1.75718700 4.36393400 -2.10317200 H -2.22949300 5.18783700 -0.58199500 O 4.15142900 -3.37977900 0.03578600 C 3.66075500 -4.67110600 -0.28816600 H 4.39779800 -5.37682800 0.08570000 H 2.69888000 -4.85202900 0.19951700 H 3.55866000 -4.78349000 -1.37079900 ---------------------------------------------------------- Product Coordinates ---------------------------------------------------------- G-α-OH (-765.51783783) C 2.73597500 -0.83103900 -0.12658600 C 2.04467100 0.37943500 0.05820100 O 2.84940900 1.48185100 0.03806200 C 2.22184400 2.74740500 0.13222500 C 0.67239500 0.38612100 0.23036100 C -0.03555700 -0.82377400 0.21552400 C -1.53398100 -0.82873000 0.38277900 C -2.29633700 -0.24565200 -0.81679900 C -3.81337100 -0.31453200 -0.60733900 O -4.25509600 0.70554200 0.27019800 H -3.81282200 0.56350900 1.11657300 O -1.91864600 1.08486800 -1.08860900 H -2.53321700 1.64513200 -0.59779200 C 0.65364300 -2.01622300 0.03961100 C 2.03759300 -2.02338800 -0.13506700 O 4.07992300 -0.82421000 -0.29206200 H 1.49497300 2.88006400 -0.67386400 H 1.72275400 2.86182700 1.09886900 H 3.01372600 3.48707900 0.04067900 H 0.12641700 1.31104100 0.35210900 H -1.86054900 -1.87211100 0.49161000 H -2.02729200 -0.85078500 -1.68828500 H -4.31607900 -0.13296800 -1.55839500 H -4.10077800 -1.30876500 -0.24504100 H 0.11228300 -2.95618900 0.03773700 H 2.58693900 -2.94608600 -0.27370800 H 4.37897600 0.09283500 -0.26591900 O -1.94925000 -0.08173500 1.53079700 H -1.35730800 -0.28285200 2.26086700 S-α-OH (-880.02443022) C 2.44855400 0.30841500 -0.05005800 C 1.46529600 1.29318200 0.07209900 O 1.95851300 2.56469400 -0.00170400 C 1.02280700 3.62686400 0.00834300 C 0.12730700 0.96062500 0.24052100 C -0.23299200 -0.38481100 0.28479700 C -1.67982300 -0.77760400 0.45348200 C -2.54160200 -0.51570300 -0.79170500 C -3.99032200 -0.96981700 -0.57921700 O -4.70845000 -0.03752900 0.20817500 H -4.26296300 0.01519300 1.06277200 O -2.52293000 0.84073100 -1.17151200 H -3.27612800 1.25528000 -0.73178900 C 0.73892000 -1.37711800 0.16963600 C 2.08191100 -1.03757500 -0.00284600 O 3.74898500 0.64180300 -0.21357200 H 0.31335200 3.52630800 -0.81763100 H 0.47954500 3.65746800 0.95709600 H 1.59989000 4.54110000 -0.10990700 H -0.64082400 1.71747100 0.30800700 H -1.72130900 -1.85809000 0.64928800 H -2.10103000 -1.09544900 -1.60936600 H -4.50077500 -1.00724600 -1.54269000 H -4.01121600 -1.97192100 -0.13410700 H 0.44227400 -2.41714200 0.21870000 H 3.79961600 1.60489900 -0.24109800 O -2.30281500 -0.07936800 1.53513100 H -1.68051600 -0.02206700 2.26544100 O 3.09801200 -1.92469500 -0.12527500 C 2.77138000 -3.29695800 -0.10685200 H 2.09407700 -3.55397800 -0.92774100 H 3.71118400 -3.82967600 -0.23258900 H 2.31567700 -3.58423700 0.84647200 G-αO4-CA (-1302.94184837) C 4.28563100 -1.88576200 -0.81985000 C 3.70531100 -1.72502000 0.44940600 O 4.17298800 -2.60140100 1.38633800 C 3.61637200 -2.52889500 2.68479900 C 2.74656700 -0.74763000 0.66282600 C 2.35021000 0.07735100 -0.39563500 C 1.33309100 1.16536600 -0.16240900 C 1.93739100 2.47880800 0.34422500 C 2.92356300 3.08933300 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-3.39307100 -0.95276500 ---------------------------------------------------------- End of File