THERMO for Endo-cycloaddition reactions C=CCO[O] H 5C 3O 2 0g 300.00 5000.00 1000.00 1 9.51405699E+00 1.73780880E-02-6.77081807E-06 1.20937117E-09-8.12631209E-14 2 5.76800029E+03-2.17779180E+01 1.43951345E+00 3.33657084E-02-8.28300838E-06 3 -1.30670392E-08 7.75995799E-12 8.34181015E+03 2.15518422E+01 4 TS-C=CCO[O] H 5C 3O 2 0g 300.00 5000.00 1000.00 1 9.23263136E+00 1.66750673E-02-6.49028113E-06 1.15850959E-09-7.78120450E-14 2 2.22331443E+04-2.37155133E+01-2.12218335E+00 4.89571072E-02-3.82733254E-05 3 1.18458354E-08 5.67532934E-14 2.53312616E+04 3.47206326E+01 4 YC[C]COO H 5C 3O 2 0g 300.00 5000.00 1000.00 1 9.57012384E+00 1.75925775E-02-6.92653222E-06 1.24623001E-09-8.41769160E-14 2 6.97827403E+03-2.50623579E+01-1.00782360E+00 4.18029478E-02-1.85615041E-05 3 -7.63308807E-09 6.76078265E-12 1.01670975E+04 3.08474549E+01 4 C=CC(C)O[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.17604740E+01 2.36660646E-02-9.20306289E-06 1.64147951E-09-1.10181863E-13 2 -1.56049486E+02-3.41635732E+01 1.10999450E+00 4.61120461E-02-1.58409792E-05 3 -1.18937322E-08 8.22030792E-12 3.18607618E+03 2.26906066E+01 4 TS-C=CC(C)O[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.14560940E+01 2.30068556E-02-8.94510211E-06 1.59529446E-09-1.07074433E-13 2 1.58068927E+04-3.49227542E+01-1.46371749E+00 5.67685595E-02-3.65747591E-05 3 5.30056644E-09 2.92895927E-12 1.95069747E+04 3.23648959E+01 4 YC[C]C(C)OO H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.17549061E+01 2.39326490E-02-9.37744243E-06 1.68146237E-09-1.13295228E-13 2 9.06876956E+02-3.61884610E+01-6.45923411E-01 5.08556752E-02-1.90722651E-05 3 -1.24042296E-08 9.09567020E-12 4.74044223E+03 2.97704454E+01 4 C=CC(CC)O[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.36297516E+01 3.04111917E-02-1.18409534E-05 2.11375417E-09-1.41964872E-13 2 -3.66100493E+03-4.38216408E+01 1.17556404E+00 5.32812237E-02-9.42042435E-06 3 -2.42546783E-08 1.33296658E-11 4.28754203E+02 2.35257378E+01 4 TS-C=CC(CC)O[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.33398143E+01 2.97503624E-02-1.15855939E-05 2.06843942E-09-1.38935534E-13 2 1.19632587E+04-4.45475504E+01-1.52579602E+00 6.44965126E-02-3.10390495E-05 3 -6.41069445E-09 7.85320876E-12 1.64417060E+04 3.39254844E+01 4 YC[C]C(CC)OO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.36440495E+01 3.06674987E-02-1.20136111E-05 2.15371703E-09-1.45090835E-13 2 -2.86701415E+03-4.57511586E+01-6.88339198E-01 5.85454607E-02-1.35203954E-05 3 -2.41062969E-08 1.40133925E-11 1.74030296E+03 3.13166709E+01 4 C=C(C)CO[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.15758302E+01 2.39092704E-02-9.31582272E-06 1.66380282E-09-1.11784572E-13 2 3.93720585E+00-3.22300569E+01 1.37601263E+00 4.39732624E-02-1.15660402E-05 3 -1.53481384E-08 9.23794737E-12 3.28880341E+03 2.26028672E+01 4 TS-C=C(C)CO[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.11173694E+01 2.34327225E-02-9.13931639E-06 1.63346294E-09-1.09804696E-13 2 1.56033446E+04-3.28000298E+01-1.22514553E+00 5.33388432E-02-2.85578562E-05 3 -1.94242920E-09 5.27307396E-12 1.92671401E+04 3.20893693E+01 4 YC[C](C)COO H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.11875540E+01 2.47090945E-02-9.74373940E-06 1.75471121E-09-1.18588649E-13 2 1.40465082E+03-3.24980337E+01 5.66386701E-02 4.36206201E-02-2.93566422E-06 3 -2.65966743E-08 1.35914328E-11 5.13795753E+03 2.80770271E+01 4 C=C(CC)CO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.34697780E+01 3.06320449E-02-1.19453916E-05 2.13465446E-09-1.43475561E-13 2 -3.62800043E+03-4.21466616E+01 9.97862289E-01 5.34991403E-02-9.73983465E-06 3 -2.37347163E-08 1.30632217E-11 4.80492999E+02 2.53330654E+01 4 TS-C=C(CC)CO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.29991458E+01 3.01398755E-02-1.17557174E-05 2.10109594E-09-1.41238325E-13 2 1.19452011E+04-4.22875364E+01-1.52374098E+00 6.23103594E-02-2.54603273E-05 3 -1.16111366E-08 9.56693798E-12 1.64170242E+04 3.48340269E+01 4 YC[C](CC)COO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.31053119E+01 3.13890612E-02-1.23513553E-05 2.22100289E-09-1.49943199E-13 2 -2.30267912E+03-4.24545284E+01-4.34239867E-01 5.37716301E-02-2.24885657E-06 3 -3.41141385E-08 1.71736106E-11 2.27429309E+03 3.13929802E+01 4 cis-CC=CCO[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.13907427E+01 2.41347571E-02-9.41732334E-06 1.68361957E-09-1.13196787E-13 2 1.40430234E+03-3.05362351E+01 1.84370881E+00 3.99834189E-02-2.50149048E-06 3 -2.37395517E-08 1.20441121E-11 4.62961071E+03 2.15211249E+01 4 TS-cis-CC=CCO[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.12125006E+01 2.33139780E-02-9.08532500E-06 1.62286891E-09-1.09047619E-13 2 1.68712025E+04-3.39400456E+01-1.38040115E+00 5.46654155E-02-3.13931589E-05 3 5.25910627E-10 4.48962297E-12 2.05631136E+04 3.20482515E+01 4 cis-CYC[C]COO H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.17549061E+01 2.39326490E-02-9.37744243E-06 1.68146237E-09-1.13295228E-13 2 9.06876956E+02-3.61884610E+01-6.45923411E-01 5.08556752E-02-1.90722651E-05 3 -1.24042296E-08 9.09567020E-12 4.74044223E+03 2.97704454E+01 4 trans-CC=CCO[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.14030835E+01 2.41463043E-02-9.42778410E-06 1.68620876E-09-1.13404604E-13 2 4.89047181E+02-3.08581768E+01 2.44664316E+00 3.68400328E-02 3.73032772E-06 3 -2.91717976E-08 1.38010805E-11 3.62764305E+03 1.85255081E+01 4 TS-trans-CC=CCO[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.12056036E+01 2.33189230E-02-9.08679966E-06 1.62307194E-09-1.09058201E-13 2 1.60705612E+04-3.31794658E+01-7.49869093E-01 5.13560694E-02-2.48852969E-05 3 -5.14828952E-09 6.33212493E-12 1.96624838E+04 2.98960690E+01 4 trans-CYC[C]COO H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.17549061E+01 2.39326490E-02-9.37744243E-06 1.68146237E-09-1.13295228E-13 2 9.06876956E+02-3.61884610E+01-6.45923411E-01 5.08556752E-02-1.90722651E-05 3 -1.24042296E-08 9.09567020E-12 4.74044223E+03 2.97704454E+01 4 cis-CCC=CCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.32900874E+01 3.08422908E-02-1.20382817E-05 2.15260528E-09-1.44746822E-13 2 -2.37230621E+03-3.98475003E+01 1.46021085E+00 4.94599722E-02-4.10053437E-07 3 -3.25031689E-08 1.60331890E-11 1.67997030E+03 2.49208413E+01 4 TS-cis-CCC=CCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.31495860E+01 2.99923718E-02-1.16964507E-05 2.09027125E-09-1.40498958E-13 2 1.30170927E+04-4.38898670E+01-1.45710722E+00 6.29299385E-02-2.72842587E-05 3 -9.78653826E-09 8.93234881E-12 1.74852680E+04 3.35323231E+01 4 cis-CCYC[C]COO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.36440495E+01 3.06674987E-02-1.20136111E-05 2.15371703E-09-1.45090835E-13 2 -2.86701415E+03-4.57511586E+01-6.88339198E-01 5.85454607E-02-1.35203954E-05 3 -2.41062969E-08 1.40133925E-11 1.74030296E+03 3.13166709E+01 4 trans-CCC=CCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.32850304E+01 3.08819297E-02-1.20628285E-05 2.15810133E-09-1.45168733E-13 2 -3.11841884E+03-4.07686353E+01 1.88888081E+00 4.71558876E-02 4.15283057E-06 3 -3.64169157E-08 1.72744460E-11 8.74174037E+02 2.20494529E+01 4 TS-trans-CCC=CCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.31052914E+01 3.00262168E-02-1.17076118E-05 2.09201803E-09-1.40604669E-13 2 1.23115039E+04-4.26866464E+01-1.04992434E+00 6.04741041E-02-2.21888582E-05 3 -1.43808702E-08 1.04604964E-11 1.67141949E+04 3.27031828E+01 4 trans-CCYC[C]COO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.36440495E+01 3.06674987E-02-1.20136111E-05 2.15371703E-09-1.45090835E-13 2 -2.86701415E+03-4.57511586E+01-6.88339198E-01 5.85454607E-02-1.35203954E-05 3 -2.41062969E-08 1.40133925E-11 1.74030296E+03 3.13166709E+01 4 C=C(C)C(C)O[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.38064511E+01 3.02067354E-02-1.17504067E-05 2.09616691E-09-1.40712967E-13 2 -5.85999835E+03-4.47582709E+01 1.09753745E+00 5.63737781E-02-1.84220439E-05 3 -1.47881393E-08 9.89607567E-12-1.81692895E+03 2.32956031E+01 4 TS-C=C(C)C(C)O[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.33410498E+01 2.97449826E-02-1.15815184E-05 2.06738472E-09-1.38845968E-13 2 9.39237403E+03-4.43404005E+01-6.93771995E-01 6.18878972E-02-2.84113116E-05 3 -7.10423033E-09 7.69407470E-12 1.36722062E+04 2.99559578E+01 4 YC[C](C)C(C)OO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.34133399E+01 3.10062559E-02-1.21767638E-05 2.18660359E-09-1.47475554E-13 2 -4.79030184E+03-4.29983427E+01 5.14265792E-01 5.23688059E-02-2.89563056E-06 3 -3.18748168E-08 1.61044684E-11-4.23426585E+02 2.73664296E+01 4 C=C(CC)C(C)O[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.57170133E+01 3.69116251E-02-1.43723670E-05 2.56557668E-09-1.72302972E-13 2 -9.48347705E+03-5.46008877E+01 8.26625610E-01 6.54715616E-02-1.58483639E-05 3 -2.37904551E-08 1.39156002E-11-4.63415696E+03 2.56703108E+01 4 TS-C=C(CC)C(C)O[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.52241701E+01 3.64411468E-02-1.41910762E-05 2.53348028E-09-1.70161289E-13 2 6.05013434E+03-5.38575616E+01-9.62322765E-01 7.07248042E-02-2.50608197E-05 3 -1.70106270E-08 1.20731806E-11 1.11311134E+04 3.25307447E+01 4 YC[C](CC)C(C)OO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.52997895E+01 3.77145883E-02-1.47951914E-05 2.65480067E-09-1.78957050E-13 2 -8.44174103E+03-5.35859313E+01-3.60587619E-02 6.26544005E-02-2.39159545E-06 3 -3.92525552E-08 1.96424883E-11-3.22451817E+03 3.01904648E+01 4 C=CCCO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.76379145E+01 4.36021566E-02-1.69873654E-05 3.03356105E-09-2.03788034E-13 2 -1.31226147E+04-6.41630843E+01 1.04797020E+00 7.20736170E-02-8.38151716E-06 3 -3.70875020E-08 1.93423771E-11-7.54510338E+03 2.61140738E+01 4 TS-C=CCCO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.71289602E+01 4.31597333E-02-1.68204996E-05 3.00448000E-09-2.01870192E-13 2 2.22572950E+03-6.33036397E+01-9.03684661E-01 7.79021987E-02-1.84308997E-05 3 -2.97208894E-08 1.73375498E-11 8.06844542E+03 3.38131098E+01 4 YC[C]CCOO H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.72108964E+01 4.44272525E-02-1.74223152E-05 3.12539086E-09-2.10638501E-13 2 -1.23758625E+04-6.31963848E+01-1.15219896E-02 7.00952135E-02 3.62223216E-06 3 -5.13644969E-08 2.46975417E-11-6.39282919E+03 3.14802764E+01 4 C=CCC(C)O[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.14184746E+01 2.40926156E-02-9.39753237E-06 1.67975161E-09-1.12924096E-13 2 1.59112320E+03-3.12464510E+01 1.38048568E+00 4.11019940E-02-2.67308229E-06 3 -2.49459183E-08 1.27694075E-11 4.94639615E+03 2.33568101E+01 4 TS-C=CCC(C)O[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.07599183E+01 2.37627090E-02-9.26799822E-06 1.65662319E-09-1.11375362E-13 2 9.92837949E+03-3.29777483E+01-2.83965567E+00 5.73612776E-02-3.20804465E-05 3 -1.28967546E-09 5.60021871E-12 1.39107543E+04 3.83070708E+01 4 YC[C]CC(C)OO H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.12080516E+01 2.45872814E-02-9.67038507E-06 1.73853024E-09-1.17358836E-13 2 1.40070584E+03-3.53671480E+01-2.27418793E+00 5.47106969E-02-2.30566569E-05 3 -1.03383891E-08 8.65211338E-12 5.53068926E+03 3.61462953E+01 4 C=CCC(CC)O[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.36820522E+01 3.03750045E-02-1.18303634E-05 2.11230353E-09-1.41888743E-13 2 -4.81719186E+03-4.37137413E+01 1.14123603E+00 5.33229190E-02-9.02774950E-06 3 -2.49305315E-08 1.36309830E-11-6.98797742E+02 2.41125629E+01 4 TS-C=CCC(CC)O[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.30295969E+01 3.00319603E-02-1.16935285E-05 2.08758021E-09-1.40218145E-13 2 3.55409772E+03-4.45137334E+01-2.26957865E+00 6.57352590E-02-3.13629465E-05 3 -7.15245377E-09 8.30481643E-12 8.15891127E+03 3.62451967E+01 4 YC[C]CC(CC)OO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.34653624E+01 3.08795052E-02-1.21079043E-05 2.17200720E-09-1.46389139E-13 2 -5.02411337E+03-4.68693137E+01-1.74757652E+00 6.31357221E-02-2.22638738E-05 3 -1.63415313E-08 1.14150170E-11-2.59756119E+02 3.42942832E+01 4 C=CC(C)CO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.35891578E+01 3.04728422E-02-1.18712343E-05 2.11994036E-09-1.42417847E-13 2 -3.22496547E+03-4.25529381E+01 1.56563756E+00 5.05703896E-02-3.33343713E-06 3 -2.99637385E-08 1.52693393E-11 8.21897776E+02 2.29532041E+01 4 TS-C=CC(C)CO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.29055702E+01 3.01972892E-02-1.17707433E-05 2.10294300E-09-1.41325090E-13 2 4.99210264E+03-4.38683394E+01-2.04032298E+00 6.37732344E-02-2.71105199E-05 3 -1.08776305E-08 9.48805379E-12 9.56208216E+03 3.53631601E+01 4 YC[C]C(C)COO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.33413593E+01 3.10229071E-02-1.21709295E-05 2.18415246E-09-1.47247803E-13 2 -3.59636736E+03-4.62552701E+01-1.66716206E+00 6.18889959E-02-1.93173589E-05 3 -1.90350707E-08 1.22956000E-11 1.15538506E+03 3.40629094E+01 4 C=CC(CC)CO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.54999665E+01 3.71846695E-02-1.44976970E-05 2.59036733E-09-1.74086033E-13 2 -6.30467366E+03-5.18074998E+01 1.57837277E+00 5.81753771E-02 2.20492474E-06 3 -4.15631665E-08 2.01342649E-11-1.49442092E+03 2.46280799E+01 4 TS-C=CC(CC)CO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.48036233E+01 3.69192130E-02-1.44006587E-05 2.57392914E-09-1.73028173E-13 2 1.40129120E+03-5.34880694E+01-2.07382952E+00 7.15590995E-02-2.19088253E-05 3 -2.21858408E-08 1.42581643E-11 6.74011940E+03 3.68268181E+01 4 YC[C]C(CC)COO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.52471691E+01 3.77406430E-02-1.48000591E-05 2.65510504E-09-1.78953814E-13 2 -7.29128554E+03-5.59124683E+01-1.71038032E+00 6.97034345E-02-1.41018992E-05 3 -3.04010995E-08 1.70952228E-11-1.76539183E+03 3.55823838E+01 4 C=C(C)CCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.35119194E+01 3.06087617E-02-1.19405707E-05 2.13431162E-09-1.43477026E-13 2 -3.93657151E+03-4.24425103E+01 1.03941323E+00 5.34545134E-02-9.68997048E-06 3 -2.37617705E-08 1.30667167E-11 1.74114588E+02 2.50481060E+01 4 TS-C=C(C)CCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.27311061E+01 3.04378605E-02-1.18844740E-05 2.12570159E-09-1.42970119E-13 2 3.69925743E+03-4.25302319E+01-1.88629854E+00 6.19795122E-02-2.31269589E-05 3 -1.43179386E-08 1.05568866E-11 8.24339921E+03 3.53040484E+01 4 YC[C](C)CCOO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.29653665E+01 3.15406454E-02-1.24158655E-05 2.23321261E-09-1.50796968E-13 2 -4.61556023E+03-4.35504078E+01-1.01968488E+00 5.60463228E-02-6.42952657E-06 3 -3.04288141E-08 1.59370011E-11 4.61274472E+01 3.23938459E+01 4 C=C(CC)CCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.54070884E+01 3.73071145E-02-1.45545343E-05 2.60163067E-09-1.74895320E-13 2 -7.43476002E+03-5.18170641E+01 7.37853663E-01 6.24826415E-02-6.69512265E-06 3 -3.33519030E-08 1.73377535E-11-2.51251638E+03 2.79852578E+01 4 TS-C=C(CC)CCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.46208986E+01 3.71365814E-02-1.44973452E-05 2.59267327E-09-1.74357816E-13 2 -2.26525832E+01-5.22805309E+01-2.21101827E+00 7.11430586E-02-2.04442402E-05 3 -2.36110559E-08 1.47265538E-11 5.33366993E+03 3.79361116E+01 4 YC[C](CC)CCOO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.49069245E+01 3.81621647E-02-1.49910863E-05 2.69252292E-09-1.81625101E-13 2 -7.99988058E+03-5.22132570E+01-1.46056607E+00 6.62735297E-02-6.19569039E-06 3 -3.74725745E-08 1.93640612E-11-2.51513172E+03 3.68094062E+01 4 cis-CC=CCCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.32775703E+01 3.08716775E-02-1.20543045E-05 2.15602343E-09-1.45002745E-13 2 -2.94013203E+03-3.98655736E+01 1.84106565E+00 4.73126855E-02 3.97451734E-06 3 -3.63863766E-08 1.73024345E-11 1.05790726E+03 2.31398870E+01 4 TS-cis-CC=CCCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.27555817E+01 3.03763692E-02-1.18504500E-05 2.11839325E-09-1.42420716E-13 2 4.84381840E+03-4.31894466E+01-2.16871390E+00 6.35464697E-02-2.61824442E-05 3 -1.17740034E-08 9.77449666E-12 9.42940529E+03 3.60265850E+01 4 cis-CYC[C]CCOO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.34629343E+01 3.08569811E-02-1.20926493E-05 2.16849047E-09-1.46115326E-13 2 -4.85961775E+03-4.67320572E+01-1.76757298E+00 6.32534939E-02-2.25066023E-05 3 -1.61726624E-08 1.13784799E-11-9.74903779E+01 3.44934432E+01 4 trans-CC=CCCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.33144179E+01 3.08602781E-02-1.20559183E-05 2.15705058E-09-1.45106718E-13 2 -3.62315556E+03-4.07172328E+01 2.12362304E+00 4.59192461E-02 6.77231848E-06 3 -3.88482058E-08 1.81021390E-11 3.42729699E+02 2.11941656E+01 4 TS-trans-CC=CCCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.27593132E+01 3.03870541E-02-1.18581880E-05 2.12019963E-09-1.42561705E-13 2 3.54885405E+03-4.27791112E+01-1.49272579E+00 6.01361676E-02-1.96357516E-05 3 -1.73526122E-08 1.15493977E-11 8.02789755E+03 3.33532141E+01 4 trans-CYC[C]CCOO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.34627352E+01 3.08572830E-02-1.20927974E-05 2.16852067E-09-1.46117535E-13 2 -4.85961728E+03-4.67322371E+01-1.76856020E+00 6.32568923E-02-2.25119392E-05 3 -1.61684121E-08 1.13771356E-11-9.73076608E+01 3.44971332E+01 4 cis-CCC=CCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.51856281E+01 3.75734103E-02-1.46736181E-05 2.62478975E-09-1.76541530E-13 2 -6.63931749E+03-4.94303345E+01 1.45638633E+00 5.68520581E-02 5.90460622E-06 3 -4.49886415E-08 2.12341855E-11-1.81332167E+03 2.63278068E+01 4 TS-cis-CCC=CCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.46757785E+01 3.70782260E-02-1.44727438E-05 2.58804253E-09-1.74035147E-13 2 8.07072063E+02-5.32325386E+01-2.40663216E+00 7.24931766E-02-2.32858082E-05 3 -2.10767415E-08 1.38960553E-11 6.19654809E+03 3.81005466E+01 4 cis-CCYC[C]CCOO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.53514846E+01 3.75860624E-02-1.47248346E-05 2.63981337E-09-1.77837582E-13 2 -8.45088403E+03-5.59700158E+01-1.57873418E+00 6.98471649E-02-1.49490546E-05 3 -2.95446493E-08 1.68223027E-11-2.95684549E+03 3.52772129E+01 4 trans-CCC=CCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.52319340E+01 3.75504413E-02-1.46700161E-05 2.62479784E-09-1.76572852E-13 2 -7.37060903E+03-5.00297412E+01 1.80870539E+00 5.51588763E-02 9.25200077E-06 3 -4.79195468E-08 2.21856171E-11-2.58774497E+03 2.43518861E+01 4 TS-trans-CCC=CCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.46582270E+01 3.71008351E-02-1.44831189E-05 2.59008401E-09-1.74181119E-13 2 -1.56543191E+02-5.26593264E+01-1.96180493E+00 7.01086504E-02-1.86047997E-05 3 -2.51208217E-08 1.51956608E-11 5.16185644E+03 3.65649167E+01 4 trans-CCYC[C]CCOO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.53514846E+01 3.75860624E-02-1.47248346E-05 2.63981337E-09-1.77837582E-13 2 -8.45088403E+03-5.59700158E+01-1.57873418E+00 6.98471649E-02-1.49490546E-05 3 -2.95446493E-08 1.68223027E-11-2.95684549E+03 3.52772129E+01 4 C=C(C)C(C)C(C)O[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.79237798E+01 4.32389103E-02-1.68204351E-05 3.00057172E-09-2.01418499E-13 2 -1.40299002E+04-6.61504706E+01 1.14271342E+00 7.42194591E-02-1.47930717E-05 3 -3.05929165E-08 1.70787606E-11-8.50103373E+03 2.46184758E+01 4 TS-C=C(C)C(C)C(C)O[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.71603172E+01 4.30914972E-02-1.67835903E-05 2.99660601E-09-2.01279658E-13 2 -7.10249922E+03-6.55600991E+01-9.04518620E-01 7.88195536E-02-2.14236552E-05 3 -2.64210148E-08 1.61065010E-11-1.29088801E+03 3.15138460E+01 4 YC[C]C(C)C(C)OO H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.73582518E+01 4.42276910E-02-1.73280556E-05 3.10648296E-09-2.09267832E-13 2 -1.54365423E+04-6.55869667E+01-1.56496632E-01 7.29481267E-02-4.24007929E-06 3 -4.33079253E-08 2.18196664E-11-9.47780034E+03 3.00633599E+01 4 C=CCCCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.33147955E+01 3.08284853E-02-1.20361191E-05 2.15268447E-09-1.44776914E-13 2 -2.32987496E+03-4.07021892E+01 1.38083279E+00 4.85895671E-02 3.27830601E-06 3 -3.69884818E-08 1.77939060E-11 1.79510250E+03 2.48534279E+01 4 TS-C=CCCCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.26328038E+01 3.05613099E-02-1.19414792E-05 2.13704885E-09-1.43790667E-13 2 6.53528988E+03-4.29473218E+01-2.66363117E+00 6.43271317E-02-2.58677639E-05 3 -1.29403181E-08 1.03279307E-11 1.12447666E+04 3.82965474E+01 4 YC[C]CCCOO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.31226960E+01 3.12776391E-02-1.22836913E-05 2.20600993E-09-1.48800260E-13 2 -3.09556523E+03-4.57768428E+01-2.43721417E+00 6.34379470E-02-1.99867983E-05 3 -1.96582511E-08 1.27522377E-11 1.81523054E+03 3.74342801E+01 4 C=CC(C)CCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.54964144E+01 3.71912171E-02-1.45010938E-05 2.59107830E-09-1.74138781E-13 2 -6.85622476E+03-5.18901351E+01 1.53783587E+00 5.82910640E-02 2.10427792E-06 3 -4.15523030E-08 2.01491527E-11-2.03668342E+03 2.47332731E+01 4 TS-C=CC(C)CCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.47800849E+01 3.69666335E-02-1.44257687E-05 2.57922761E-09-1.73422819E-13 2 1.66409790E+03-5.38617645E+01-2.24081597E+00 7.23697856E-02-2.35780319E-05 3 -2.05965427E-08 1.36974117E-11 7.02874932E+03 3.71147793E+01 4 YC[C]C(C)CCOO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.52373181E+01 3.77031368E-02-1.47730427E-05 2.64874594E-09-1.78453238E-13 2 -7.01003391E+03-5.67729557E+01-2.12657937E+00 7.20902459E-02-1.90964546E-05 3 -2.59558418E-08 1.56478637E-11-1.43921777E+03 3.64936565E+01 4 C=CC(CC)CCO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.74091697E+01 4.39001456E-02-1.71261798E-05 3.06123224E-09-2.05787453E-13 2 -1.07692395E+04-6.16581996E+01 1.55456648E+00 6.58231444E-02 7.87220458E-06 3 -5.34110984E-08 2.51130307E-11-5.18442994E+03 2.58980393E+01 4 TS-C=CC(CC)CCO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.66707164E+01 4.36913152E-02-1.70557225E-05 3.05010017E-09-2.05112797E-13 2 -2.13854041E+03-6.35184771E+01-2.27352659E+00 8.00196638E-02-1.79557842E-05 3 -3.23702266E-08 1.86429482E-11 3.99717473E+03 3.85244071E+01 4 YC[C]C(CC)CCOO H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.71712932E+01 4.43865984E-02-1.73866854E-05 3.11666256E-09-2.09942137E-13 2 -1.07848809E+04-6.64912095E+01-2.18132983E+00 8.02055855E-02-1.46536063E-05 3 -3.65831346E-08 2.01986534E-11-4.44068750E+03 3.81002466E+01 4 C=CCC(C)CO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.54957511E+01 3.72152904E-02-1.45167386E-05 2.59465192E-09-1.74416321E-13 2 -7.36120891E+03-5.23927164E+01 1.39505315E+00 5.88253428E-02 1.32262034E-06 3 -4.09859638E-08 1.99836872E-11-2.50706632E+03 2.49388066E+01 4 TS-C=CCC(C)CO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.47638270E+01 3.70037972E-02-1.44459630E-05 2.58353284E-09-1.73745160E-13 2 1.76150640E+03-5.39259243E+01-2.03163436E+00 7.12064818E-02-2.12961439E-05 3 -2.25171949E-08 1.42948173E-11 7.09518714E+03 3.60348689E+01 4 YC[C]CC(C)COO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.51473161E+01 3.78754023E-02-1.48632885E-05 2.66771392E-09-1.79863511E-13 2 -7.09406594E+03-5.63142439E+01-1.85788300E+00 6.99301484E-02-1.43458896E-05 3 -3.01206889E-08 1.69620668E-11-1.54695805E+03 3.54517240E+01 4 C=CCC(CC)CO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.73933663E+01 4.39396746E-02-1.71481415E-05 3.06596786E-09-2.06144578E-13 2 -1.04545008E+04-6.18003883E+01 1.39489289E+00 6.64344141E-02 6.87186617E-06 3 -5.25921877E-08 2.48485459E-11-4.83639154E+03 2.64616266E+01 4 TS-C=CCC(CC)CO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.66718880E+01 4.37073268E-02-1.70663399E-05 3.05252303E-09-2.05300194E-13 2 -1.75214177E+03-6.34851705E+01-1.99751587E+00 7.87260118E-02-1.56328288E-05 3 -3.42182250E-08 1.91943266E-11 4.33794215E+03 3.72809157E+01 4 YC[C]CC(CC)COO H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.70387087E+01 4.45977902E-02-1.74918795E-05 3.13828038E-09-2.11529752E-13 2 -1.06931174E+04-6.59692144E+01-1.84581471E+00 7.74218049E-02-8.51340541E-06 3 -4.20184929E-08 2.19344948E-11-4.38503222E+03 3.66450893E+01 4 C=CCCC(C)O[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.55942315E+01 3.70855091E-02-1.44563088E-05 2.58263869E-09-1.73550822E-13 2 -8.52659797E+03-5.30784055E+01 1.08342284E+00 6.12413859E-02-4.01102916E-06 3 -3.61425002E-08 1.83876487E-11-3.63147787E+03 2.60182955E+01 4 TS-C=CCCC(C)O[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.49153056E+01 3.68167044E-02-1.43612173E-05 2.56693081E-09-1.72559583E-13 2 5.04139679E+02-5.45406352E+01-2.21530685E+00 7.31900208E-02-2.58161104E-05 3 -1.84373970E-08 1.29694127E-11 5.86407463E+03 3.68335594E+01 4 YC[C]CCC(C)OO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.53814969E+01 3.75541840E-02-1.47114095E-05 2.63728860E-09-1.77661787E-13 2 -9.22753838E+03-5.73282355E+01-1.96157152E+00 7.20290561E-02-1.93459580E-05 3 -2.56785969E-08 1.55630272E-11-3.67262404E+03 3.57876504E+01 4 C=CCCC(CC)O[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.75132622E+01 4.37792838E-02-1.70730135E-05 3.05098716E-09-2.05063358E-13 2 -1.20114012E+04-6.23233099E+01 1.12084794E+00 6.87574396E-02 1.70500160E-06 3 -4.79331719E-08 2.33286047E-11-6.35772994E+03 2.76201379E+01 4 TS-C=CCCC(CC)O[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.67796183E+01 4.35736901E-02-1.70056705E-05 3.04062122E-09-2.04449491E-13 2 -2.98897316E+03-6.40305458E+01-2.24515477E+00 8.07426393E-02-2.00233839E-05 3 -3.03076780E-08 1.79293995E-11 3.13785244E+03 3.82749147E+01 4 YC[C]CCC(CC)OO H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.72769303E+01 4.42817129E-02-1.73443432E-05 3.10891725E-09-2.09412992E-13 2 -1.31214865E+04-6.69902933E+01-1.94540360E+00 7.94654811E-02-1.33373601E-05 3 -3.77611247E-08 2.06009466E-11-6.80232161E+03 3.69891612E+01 4 C=C(C)CCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.53758489E+01 3.73542760E-02-1.45774893E-05 2.60628428E-09-1.75233997E-13 2 -7.95511365E+03-5.10558927E+01 1.27432897E+00 5.93853847E-02-3.27953542E-07 3 -3.90263016E-08 1.92033948E-11-3.11196433E+03 2.62005437E+01 4 TS-C=C(C)CCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.46251625E+01 3.72040817E-02-1.45421248E-05 2.60291101E-09-1.75151053E-13 2 1.94546648E+02-5.26591663E+01-1.74455151E+00 6.92266251E-02-1.75034631E-05 3 -2.54726088E-08 1.51326248E-11 5.47179352E+03 3.53777829E+01 4 YC[C](C)CCCOO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.48683521E+01 3.82452852E-02-1.50356911E-05 2.70198190E-09-1.82331293E-13 2 -8.69523797E+03-5.34006960E+01-1.45880526E+00 6.60074350E-02-5.54578930E-06 3 -3.79823135E-08 1.94962342E-11-3.20468896E+03 3.54849260E+01 4 C=C(CC)CCCO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.72722118E+01 4.40702635E-02-1.72032483E-05 3.07631422E-09-2.06863132E-13 2 -1.15650523E+04-6.07313117E+01 9.29143117E-01 6.87429122E-02 1.83954881E-06 3 -4.77283313E-08 2.31369906E-11-5.90351864E+03 2.90315501E+01 4 TS-C=C(CC)CCCO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.65192632E+01 4.38966063E-02-1.71520122E-05 3.06927931E-09-2.06494841E-13 2 -3.45511610E+03-6.22078416E+01-2.08535668E+00 7.84993803E-02-1.50459326E-05 3 -3.45723009E-08 1.92414920E-11 2.63673367E+03 3.83015742E+01 4 YC[C](CC)CCCOO H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.67936504E+01 4.48825772E-02-1.76172704E-05 3.16246230E-09-2.13239992E-13 2 -1.24084569E+04-6.39417801E+01-2.10212094E+00 7.70725987E-02-6.73336448E-06 3 -4.39133353E-08 2.25905705E-11-6.05946028E+03 3.89062601E+01 4 cis-CC=CCCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.51748159E+01 3.76065240E-02-1.46924537E-05 2.62887350E-09-1.76849783E-13 2 -6.76053014E+03-4.93221301E+01 1.85437814E+00 5.47332441E-02 1.00616256E-05 3 -4.85508909E-08 2.23674927E-11-1.99456837E+03 2.45813488E+01 4 TS-cis-CC=CCCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.46832412E+01 3.70730276E-02-1.44708592E-05 2.58769052E-09-1.74009518E-13 2 2.11969847E+03-5.22672610E+01-1.52360374E+00 6.85349629E-02-1.64016511E-05 3 -2.65062225E-08 1.55207141E-11 7.34839935E+03 3.49330887E+01 4 cis-CYC[C]CCCOO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.53520987E+01 3.75421383E-02-1.46963739E-05 2.63334120E-09-1.77336874E-13 2 -9.05580224E+03-5.72328890E+01-2.29932120E+00 7.36447992E-02-2.24316168E-05 3 -2.31028196E-08 1.47651178E-11-3.45801380E+03 3.72753852E+01 4 trans-CC=CCCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.51743135E+01 3.76368661E-02-1.47120107E-05 2.63330578E-09-1.77191848E-13 2 -7.44871314E+03-4.97419626E+01 2.44795603E+00 5.15722998E-02 1.63456934E-05 3 -5.40105738E-08 2.41249913E-11-2.76807005E+03 2.14789866E+01 4 TS-trans-CC=CCCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.46096792E+01 3.72155384E-02-1.45456405E-05 2.60341037E-09-1.75178053E-13 2 5.48856465E+02-5.27449260E+01-1.27756259E+00 6.66848360E-02-1.24226927E-05 3 -2.99494021E-08 1.65968504E-11 5.75194943E+03 3.30966819E+01 4 trans-CYC[C]CCCOO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.53520987E+01 3.75421383E-02-1.46963739E-05 2.63334120E-09-1.77336874E-13 2 -9.05580224E+03-5.72328890E+01-2.29932120E+00 7.36447992E-02-2.24316168E-05 3 -2.31028196E-08 1.47651178E-11-3.45801380E+03 3.72753852E+01 4 cis-CCC=CCCCO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.70835321E+01 4.43082090E-02-1.73119153E-05 3.09768831E-09-2.08392935E-13 2 -1.04827426E+04-5.88971707E+01 1.44273316E+00 6.43917129E-02 1.17903124E-05 3 -5.69971876E-08 2.62530369E-11-4.88342962E+03 2.78908668E+01 4 TS-cis-CCC=CCCCO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.65866636E+01 4.37807472E-02-1.70928229E-05 3.05695876E-09-2.05583003E-13 2 -1.69745600E+03-6.20517821E+01-1.80691875E+00 7.76465185E-02-1.37973718E-05 3 -3.55835189E-08 1.95789053E-11 4.33808041E+03 3.73913080E+01 4 cis-CCYC[C]CCCOO H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.72633045E+01 4.42545940E-02-1.73233534E-05 3.10389477E-09-2.09015232E-13 2 -1.29276684E+04-6.69329138E+01-2.28070104E+00 8.11724249E-02-1.66679327E-05 3 -3.49465581E-08 1.97211739E-11-6.56538859E+03 3.84906465E+01 4 trans-CCC=CCCCO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.70758854E+01 4.43510682E-02-1.73379200E-05 3.10346935E-09-2.08835150E-13 2 -1.10687453E+04-5.95678423E+01 1.90798820E+00 6.18856214E-02 1.67531744E-05 3 -6.12578533E-08 2.76061133E-11-5.53506208E+03 2.50916092E+01 4 TS-trans-CCC=CCCCO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.64946974E+01 4.39407770E-02-1.71746035E-05 3.07396081E-09-2.06839604E-13 2 -3.11963042E+03-6.23730168E+01-1.66782238E+00 7.62158242E-02-1.05525424E-05 3 -3.84201541E-08 2.04633304E-11 2.90724979E+03 3.61307287E+01 4 trans-CCYC[C]CCCOO H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.72633045E+01 4.42545940E-02-1.73233534E-05 3.10389477E-09-2.09015232E-13 2 -1.29276684E+04-6.69329138E+01-2.28070104E+00 8.11724249E-02-1.66679327E-05 3 -3.49465581E-08 1.97211739E-11-6.56538859E+03 3.84906465E+01 4 END THERMO for Exo-cycloaddition reactions TS-C=CCO[O] H 5C 3O 2 0g 300.00 5000.00 1000.00 1 9.16808978E+00 1.67212890E-02-6.50400849E-06 1.16038831E-09-7.79092179E-14 2 2.17166560E+04-2.22085859E+01-6.03492848E-01 4.17526685E-02-2.54929975E-05 3 1.63642292E-09 3.14196982E-12 2.45279848E+04 2.87771069E+01 4 [C]YCCOO H 5C 3O 2 0g 300.00 5000.00 1000.00 1 1.00436488E+01 1.69141354E-02-6.59978098E-06 1.18009633E-09-7.93597126E-14 2 1.53041469E+04-2.67336257E+01-5.13800479E-01 4.43601180E-02-2.82772728E-05 3 2.86421954E-09 2.99112848E-12 1.83176034E+04 2.82443838E+01 4 TS-C=CC(C)O[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.13899588E+01 2.30359882E-02-8.94752591E-06 1.59460636E-09-1.06973933E-13 2 1.51963236E+04-3.38551589E+01-5.39072834E-01 5.25215995E-02-2.94227809E-05 3 -1.45567513E-10 4.50583572E-12 1.87049868E+04 2.87084096E+01 4 [C]YCC(C)OO H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.22556204E+01 2.32656163E-02-9.06475716E-06 1.61901381E-09-1.08781071E-13 2 8.28619572E+03-3.79942325E+01-4.64115736E-02 5.29322089E-02-2.78222295E-05 3 -2.71607182E-09 5.57209594E-12 1.19393042E+04 2.67033099E+01 4 TS-C=CC(CC)O[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.32980803E+01 2.97503335E-02-1.15749946E-05 2.06521874E-09-1.38654952E-13 2 1.12759881E+04-4.33792731E+01-4.96857454E-01 5.98477884E-02-2.31604902E-05 3 -1.24915256E-08 9.64180937E-12 1.55473420E+04 2.99915063E+01 4 [C]YCC(CC)OO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.41469194E+01 2.99933882E-02-1.16968729E-05 2.09038852E-09-1.40510248E-13 2 4.39401020E+03-4.74366600E+01-6.11243593E-02 6.04303802E-02-2.18061625E-05 3 -1.48938578E-08 1.06637230E-11 8.81816478E+03 2.82626309E+01 4 TS-C=C(C)CO[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.13580569E+01 2.31146201E-02-8.99038424E-06 1.60370923E-09-1.07652426E-13 2 1.47670640E+04-3.35655204E+01-1.34302731E-01 5.09317659E-02-2.72401477E-05 3 -1.32169464E-09 4.69584923E-12 1.81894879E+04 2.68845790E+01 4 [C]YC(C)COO H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.24433015E+01 2.30232849E-02-8.95258103E-06 1.59675478E-09-1.07178170E-13 2 8.41303544E+03-3.93238623E+01-5.91942425E-01 5.76717739E-02-3.87785356E-05 3 7.52788625E-09 2.12747273E-12 1.21210740E+04 2.84309250E+01 4 TS-C=C(CC)CO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.32512496E+01 2.98300097E-02-1.16149125E-05 2.07339140E-09-1.39251908E-13 2 1.09359624E+04-4.29905627E+01-3.76360186E-01 5.97943788E-02-2.41680142E-05 3 -1.07771197E-08 8.86725520E-12 1.51572165E+04 2.94658824E+01 4 [C]YC(CC)COO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.43093186E+01 2.97724486E-02-1.15923285E-05 2.06939886E-09-1.38987902E-13 2 4.63107253E+03-4.89672061E+01-6.10457912E-01 6.52042462E-02-3.29794959E-05 3 -4.34673575E-09 7.09202953E-12 9.10195233E+03 2.96638675E+01 4 TS-cis-CC=CCO[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.09106451E+01 2.36510973E-02-9.23056628E-06 1.65050394E-09-1.10984469E-13 2 1.59729653E+04-3.03942484E+01 2.80614798E-01 4.44666965E-02-1.07604176E-05 3 -1.74248276E-08 1.02613398E-11 1.93833261E+04 2.67306986E+01 4 cis-C[C]YCCOO H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.16844056E+01 2.40044720E-02-9.40607599E-06 1.68658070E-09-1.13636519E-13 2 9.98048238E+03-3.34870056E+01 2.70641485E-01 4.65183251E-02-1.15003561E-05 3 -1.83450890E-08 1.08630727E-11 1.36309928E+04 2.78024523E+01 4 TS-trans-CC=CCO[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.09167876E+01 2.36682724E-02-9.24311740E-06 1.65344915E-09-1.11215205E-13 2 1.59391356E+04-3.03008887E+01 8.35844229E-01 4.16395064E-02-5.27677058E-06 3 -2.21204821E-08 1.17589589E-11 1.92655133E+04 2.43189981E+01 4 trans-C[C]YCCOO H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.16844056E+01 2.40044720E-02-9.40607599E-06 1.68658070E-09-1.13636519E-13 2 9.98048238E+03-3.34870056E+01 2.70641485E-01 4.65183251E-02-1.15003561E-05 3 -1.83450890E-08 1.08630727E-11 1.36309928E+04 2.78024523E+01 4 TS-cis-CCC=CCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.26786556E+01 3.05082506E-02-1.19166763E-05 2.13196684E-09-1.43412752E-13 2 1.38360429E+04-4.05684982E+01-4.29964043E-01 5.52493740E-02-1.14182678E-05 3 -2.34663009E-08 1.32620753E-11 1.81055051E+04 3.01486200E+01 4 cis-CC[C]YCCOO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.35761015E+01 3.06925176E-02-1.20124955E-05 2.15212264E-09-1.44915116E-13 2 6.36978321E+03-4.31088446E+01-2.95643887E-01 5.69639994E-02-1.13623153E-05 3 -2.54194249E-08 1.43143103E-11 1.08686158E+04 3.16671740E+01 4 TS-trans-CCC=CCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.28107433E+01 3.03681891E-02-1.18578350E-05 2.12092383E-09-1.42645074E-13 2 1.21024942E+04-3.99267072E+01 3.43787127E-01 5.16553044E-02-4.23076548E-06 3 -2.99999213E-08 1.54705083E-11 1.62702884E+04 2.78700446E+01 4 trans-CC[C]YCCOO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.35761015E+01 3.06925176E-02-1.20124955E-05 2.15212264E-09-1.44915116E-13 2 6.36978321E+03-4.31088446E+01-2.95643887E-01 5.69639994E-02-1.13623153E-05 3 -2.54194249E-08 1.43143103E-11 1.08686158E+04 3.16671740E+01 4 TS-C=C(C)C(C)O[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.35867495E+01 2.94219468E-02-1.14307600E-05 2.03733132E-09-1.36675374E-13 2 8.13172756E+03-4.51787515E+01 1.36539724E-01 6.06721293E-02-2.91795827E-05 3 -4.82734003E-09 6.61740547E-12 1.22193185E+04 2.59329801E+01 4 [C]YC(C)C(C)OO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.46411519E+01 2.93675690E-02-1.14093958E-05 2.03355853E-09-1.36426381E-13 2 1.73034345E+03-5.07343712E+01-1.94414123E-01 6.66590590E-02-3.92777219E-05 3 2.84242947E-09 4.40751045E-12 6.07943511E+03 2.69601727E+01 4 TS-C=C(CC)C(C)O[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.54735105E+01 3.61431458E-02-1.40574940E-05 2.50740074E-09-1.68300568E-13 2 4.31239417E+03-5.47623056E+01-6.00452629E-02 6.92649181E-02-2.55638459E-05 3 -1.47591012E-08 1.09434643E-11 9.19103116E+03 2.81201921E+01 4 [C]YC(CC)C(C)OO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.65546263E+01 3.60607863E-02-1.40244226E-05 2.50143340E-09-1.67899029E-13 2 -2.04712158E+03-6.07420368E+01-1.96538686E-01 7.42885492E-02-3.36728968E-05 3 -8.93125073E-09 9.36402041E-12 3.06768827E+03 2.79668342E+01 4 TS-C=CCCO[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.10020341E+01 2.34794125E-02-9.14246376E-06 1.63228973E-09-1.09647570E-13 2 1.03702995E+04-3.29364610E+01-2.37756601E+00 5.71913274E-02-3.36245791E-05 3 8.83957915E-10 4.74124181E-12 1.42556758E+04 3.70333732E+01 4 [C]YCCCOO H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.18957274E+01 2.36372608E-02-9.21985900E-06 1.64813065E-09-1.10810333E-13 2 2.28492784E+03-3.71281898E+01-2.33275588E+00 6.01826854E-02-3.72412724E-05 3 2.81350682E-09 4.38026630E-12 6.37535812E+03 3.70932566E+01 4 TS-C=CCC(C)O[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.32323855E+01 2.98051966E-02-1.15951530E-05 2.06872729E-09-1.38888511E-13 2 3.96503836E+03-4.43921407E+01-1.88363979E+00 6.57868548E-02-3.33296833E-05 3 -4.52882814E-09 7.26771252E-12 8.48331096E+03 3.52350308E+01 4 [C]YCCC(C)OO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.40795895E+01 3.00136634E-02-1.16941067E-05 2.08864608E-09-1.40336145E-13 2 -3.96608766E+03-4.83688395E+01-1.86136743E+00 6.86892703E-02-3.67385440E-05 3 -2.73300386E-09 6.93022610E-12 7.56245716E+02 3.54092826E+01 4 TS-C=CCC(CC)O[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.51069340E+01 3.65587971E-02-1.42399363E-05 2.54268019E-09-1.70805769E-13 2 2.55191139E+02-5.38744241E+01-1.89958696E+00 7.32471121E-02-2.72728156E-05 3 -1.66822420E-08 1.23319113E-11 5.54299898E+03 3.66838157E+01 4 [C]YCCC(CC)OO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.59718710E+01 3.67446644E-02-1.43285448E-05 2.56056374E-09-1.72107799E-13 2 -7.84347873E+03-5.80715258E+01-1.86675146E+00 7.61972498E-02-3.08299452E-05 3 -1.47495122E-08 1.19511906E-11-2.35275589E+03 3.66607491E+01 4 TS-C=CC(C)CO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.30660452E+01 2.99951988E-02-1.16782747E-05 2.08471476E-09-1.40017896E-13 2 5.95588435E+03-4.39553371E+01-2.20108788E+00 6.62706164E-02-3.35320853E-05 3 -4.57543554E-09 7.30493593E-12 1.05258664E+04 3.64924951E+01 4 [C]YCC(C)COO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.40813118E+01 3.00389298E-02-1.17111200E-05 2.09257524E-09-1.40642859E-13 2 -2.06971143E+03-4.82073737E+01-1.71408440E+00 6.75609359E-02-3.40049117E-05 3 -5.39588446E-09 7.85416114E-12 2.64869818E+03 3.50012448E+01 4 TS-C=CC(CC)CO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.49493866E+01 3.67361756E-02-1.43169922E-05 2.55744300E-09-1.71846136E-13 2 2.15643376E+03-5.37891327E+01-2.10777805E+00 7.32510433E-02-2.66166907E-05 3 -1.74378436E-08 1.25914020E-11 7.47746349E+03 3.71171673E+01 4 [C]YCC(CC)COO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.60083249E+01 3.67367912E-02-1.43324641E-05 2.56212674E-09-1.72254034E-13 2 -6.00075823E+03-5.80939418E+01-1.63198538E+00 7.48073639E-02-2.76667164E-05 3 -1.77755583E-08 1.29954014E-11-5.25136664E+02 3.58148649E+01 4 TS-C=C(C)CCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.31534408E+01 2.99074742E-02-1.16421020E-05 2.07795882E-09-1.39548041E-13 2 4.37323119E+03-4.46345064E+01-2.16806269E+00 6.73622191E-02-3.70037320E-05 3 -8.18615108E-10 5.92442042E-12 8.91266026E+03 3.58543984E+01 4 [C]YC(C)CCOO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.42740163E+01 2.97804472E-02-1.15895709E-05 2.06825643E-09-1.38882942E-13 2 -4.14591984E+03-4.98405637E+01-2.26578391E+00 7.26444738E-02-4.60740156E-05 3 6.08217809E-09 3.94666343E-12 6.16241668E+02 3.64073575E+01 4 TS-C=C(CC)CCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.50519311E+01 3.66172968E-02-1.42642662E-05 2.54719086E-09-1.71115804E-13 2 3.83140216E+02-5.47142559E+01-2.31781909E+00 7.58223253E-02-3.32218069E-05 3 -1.08493613E-08 1.02733096E-11 5.70529153E+03 3.73704926E+01 4 [C]YC(CC)CCOO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.61355028E+01 3.65397217E-02-1.42348175E-05 2.54207638E-09-1.70780971E-13 2 -7.92065083E+03-5.97650827E+01-2.32964971E+00 8.03467243E-02-4.05451850E-05 3 -5.57840810E-09 8.84402314E-12-2.38624504E+03 3.75595767E+01 4 TS-cis-CC=CCCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.27896329E+01 3.03632949E-02-1.18501373E-05 2.11890592E-09-1.42481488E-13 2 5.03142640E+03-4.08601026E+01-1.37804459E+00 5.95979853E-02-1.84627992E-05 3 -1.84971842E-08 1.19582040E-11 9.49908823E+03 3.49003537E+01 4 cis-C[C]YCCCOO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.35213950E+01 3.07462557E-02-1.20347403E-05 2.15632363E-09-1.45210759E-13 2 -3.26967377E+03-4.44429503E+01-1.57822383E+00 6.22411639E-02-1.99985670E-05 3 -1.89405920E-08 1.24573904E-11 1.46921807E+03 3.62043079E+01 4 TS-trans-CC=CCCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.27717815E+01 3.04045767E-02-1.18725651E-05 2.12368201E-09-1.42838696E-13 2 4.54201240E+03-4.10620954E+01-9.58798815E-01 5.72785161E-02-1.38259598E-05 3 -2.25176470E-08 1.32474885E-11 8.94812648E+03 3.27293164E+01 4 trans-C[C]YCCCOO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.35213950E+01 3.07462557E-02-1.20347403E-05 2.15632363E-09-1.45210759E-13 2 -3.26967377E+03-4.44429503E+01-1.57822383E+00 6.22411639E-02-1.99985670E-05 3 -1.89405920E-08 1.24573904E-11 1.46921807E+03 3.62043079E+01 4 TS-cis-CCC=CCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.46540942E+01 3.70842030E-02-1.44712872E-05 2.58731726E-09-1.73964288E-13 2 1.25138327E+03-5.08090823E+01-1.95065702E+00 6.98977858E-02-1.79323374E-05 3 -2.59375410E-08 1.55286782E-11 6.56839732E+03 3.83617172E+01 4 cis-CC[C]YCCCOO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.54444159E+01 3.74428652E-02-1.46543972E-05 2.62543733E-09-1.76786434E-13 2 -7.03608691E+03-5.40782514E+01-1.84381615E+00 7.12723240E-02-1.71676389E-05 3 -2.82572667E-08 1.66015977E-11-1.48604576E+03 3.88400240E+01 4 TS-trans-CCC=CCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.46601827E+01 3.71168353E-02-1.44939148E-05 2.59256064E-09-1.74373156E-13 2 8.61680474E+02-5.05205222E+01-1.32304822E+00 6.66472039E-02-1.15692400E-05 3 -3.13938591E-08 1.72658278E-11 6.08792899E+03 3.58332680E+01 4 trans-CC[C]YCCCOO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.54444159E+01 3.74428652E-02-1.46543972E-05 2.62543733E-09-1.76786434E-13 2 -7.03608691E+03-5.40782514E+01-1.84381615E+00 7.12723240E-02-1.71676389E-05 3 -2.82572667E-08 1.66015977E-11-1.48604576E+03 3.88400240E+01 4 TS-C=CC(C)C(C)O[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.53175151E+01 3.62955136E-02-1.41195675E-05 2.51893615E-09-1.69101348E-13 2 -6.06381552E+02-5.55740482E+01-1.65190535E+00 7.46589856E-02-3.28219883E-05 3 -1.03931856E-08 9.97826423E-12 4.58997908E+03 3.43727043E+01 4 [C]YCC(C)C(C)OO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.62682447E+01 3.63879342E-02-1.41683751E-05 2.52929136E-09-1.69877486E-13 2 -7.80944760E+03-5.96344671E+01-1.57548328E+00 7.78098600E-02-3.69118316E-05 3 -8.02862501E-09 9.47964327E-12-2.41027109E+03 3.46532213E+01 4 TS-C=CCCCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.28836994E+01 3.02588963E-02-1.18057408E-05 2.11056432E-09-1.41903103E-13 2 5.32982010E+03-4.41471572E+01-2.62031579E+00 6.62517156E-02-3.13607048E-05 3 -7.45354554E-09 8.42657822E-12 1.00124316E+04 3.77566137E+01 4 [C]YCCCCOO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.37181628E+01 3.05204017E-02-1.19363067E-05 2.13748827E-09-1.43886558E-13 2 -3.75214560E+03-4.76699176E+01-2.48571093E+00 6.83820836E-02-3.31394880E-05 3 -7.01907295E-09 8.49465936E-12 1.12878718E+03 3.78694444E+01 4 TS-C=CC(C)CCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.50592491E+01 3.66479388E-02-1.42863490E-05 2.55240840E-09-1.71527965E-13 2 2.17721558E+02-5.54477626E+01-2.20999445E+00 7.45453478E-02-2.96932135E-05 3 -1.44904346E-08 1.15756672E-11 5.56043035E+03 3.63644872E+01 4 [C]YCC(C)CCOO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.57921422E+01 3.70178171E-02-1.44624197E-05 2.58785297E-09-1.74102249E-13 2 -8.75326206E+03-5.87588706E+01-2.01613011E+00 7.59894028E-02-3.01273499E-05 3 -1.50963010E-08 1.19353328E-11-3.23542487E+03 3.59540613E+01 4 TS-C=CC(CC)CCO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.69559010E+01 4.33641170E-02-1.69121816E-05 3.02243995E-09-2.03156231E-13 2 -3.36907744E+03-6.50536787E+01-2.21922334E+00 8.21970531E-02-2.42166719E-05 3 -2.60598361E-08 1.64381873E-11 2.73736864E+03 3.77212979E+01 4 [C]YCC(CC)CCOO H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.77213216E+01 4.37105842E-02-1.70810082E-05 3.05682072E-09-2.05669961E-13 2 -1.24594098E+04-6.84808676E+01-2.01084213E+00 8.36423710E-02-2.45888953E-05 3 -2.67836358E-08 1.68534988E-11-6.17229516E+03 3.72922427E+01 4 TS-C=CCC(C)CO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.50061222E+01 3.67192240E-02-1.43196927E-05 2.55904405E-09-1.72006004E-13 2 3.09497787E+02-5.50568108E+01-1.86267239E+00 7.25264776E-02-2.57381981E-05 3 -1.78226913E-08 1.26152657E-11 5.59396688E+03 3.49380115E+01 4 [C]YCCC(C)COO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.58769911E+01 3.69200770E-02-1.44197516E-05 2.57968171E-09-1.73527532E-13 2 -8.32280697E+03-5.87877557E+01-2.24061253E+00 7.73481151E-02-3.25834570E-05 3 -1.32292563E-08 1.14127769E-11-2.75500892E+03 3.73607371E+01 4 TS-C=CCC(CC)CO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.69267174E+01 4.34168651E-02-1.69393163E-05 3.02808812E-09-2.03573588E-13 2 -3.28703579E+03-6.45737650E+01-1.77298178E+00 7.97931915E-02-1.95663298E-05 3 -2.99766935E-08 1.76638918E-11 2.74840930E+03 3.60357885E+01 4 [C]YCCC(CC)COO H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.77680021E+01 4.36473158E-02-1.70514307E-05 3.05094860E-09-2.05247979E-13 2 -1.19887950E+04-6.85926446E+01-2.31711780E+00 8.52628557E-02-2.75333037E-05 3 -2.44664825E-08 1.61743551E-11-5.64402296E+03 3.88175005E+01 4 TS-C=CCCC(C)O[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.51382011E+01 3.65514170E-02-1.42427438E-05 2.54386996E-09-1.70918081E-13 2 -9.72653186E+02-5.56548033E+01-2.07388832E+00 7.45612915E-02-3.03311612E-05 3 -1.36744941E-08 1.12640689E-11 4.34033340E+03 3.57943672E+01 4 [C]YCCCC(C)OO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.59764493E+01 3.68090999E-02-1.43717747E-05 2.57051633E-09-1.72882803E-13 2 -1.01452060E+04-5.93022208E+01-1.90051443E+00 7.64755780E-02-3.16450279E-05 3 -1.36752931E-08 1.14811250E-11-4.63825810E+03 3.56292039E+01 4 TS-C=CCCC(CC)O[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.70000542E+01 4.33107986E-02-1.68881795E-05 3.01774444E-09-2.02820856E-13 2 -4.51377735E+03-6.51089597E+01-2.11881946E+00 8.21441662E-02-2.45413042E-05 3 -2.55759146E-08 1.62420249E-11 1.56965150E+03 3.73377000E+01 4 [C]YCCCC(CC)OO H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.78830651E+01 4.35238730E-02-1.69991425E-05 3.04107707E-09-2.04558722E-13 2 -1.40103345E+04-6.88779509E+01-1.87663747E+00 8.39319770E-02-2.56990066E-05 3 -2.57056718E-08 1.65048492E-11-7.73974776E+03 3.69282243E+01 4 TS-C=C(C)CCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.50828010E+01 3.66236562E-02-1.42759067E-05 2.55038283E-09-1.71382730E-13 2 -8.23870360E+02-5.60797646E+01-2.58003770E+00 7.75581819E-02-3.70672252E-05 3 -7.15475348E-09 8.97803360E-12 4.54061993E+03 3.73101413E+01 4 [C]YC(C)CCCOO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.61669126E+01 3.65234606E-02-1.42320028E-05 2.54200926E-09-1.70797288E-13 2 -9.45137383E+03-6.10909655E+01-2.90301771E+00 8.37720400E-02-4.78234502E-05 3 1.15398708E-09 6.55475894E-12-3.83120270E+03 3.89384779E+01 4 TS-C=C(CC)CCCO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.69600129E+01 4.33458305E-02-1.69009388E-05 3.01989444E-09-2.02958442E-13 2 -4.54956881E+03-6.59615815E+01-2.79689436E+00 8.62605778E-02-3.37235752E-05 3 -1.68163228E-08 1.32092973E-11 1.60494455E+03 3.92349139E+01 4 [C]YC(CC)CCCOO H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.80279870E+01 4.32794324E-02-1.68749694E-05 3.01529786E-09-2.02653635E-13 2 -1.30312602E+04-7.09396020E+01-3.09630298E+00 9.22133689E-02-4.38399911E-05 3 -9.10729953E-09 1.09864931E-11-6.62194337E+03 4.07390100E+01 4 TS-cis-CC=CCCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.46476447E+01 3.71705684E-02-1.45257014E-05 2.59955434E-09-1.74905040E-13 2 9.51180161E+01-5.17585808E+01-1.42366131E+00 6.74586997E-02-1.37173159E-05 3 -2.90446978E-08 1.63686519E-11 5.32965324E+03 3.49472743E+01 4 cis-C[C]YCCCCOO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.53740129E+01 3.75690054E-02-1.47190658E-05 2.63887157E-09-1.77777811E-13 2 -9.23361465E+03-5.47211016E+01-1.56485547E+00 7.00425168E-02-1.55857605E-05 3 -2.88512209E-08 1.65666238E-11-3.74539569E+03 3.65272079E+01 4 TS-trans-CC=CCCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.46533001E+01 3.71867351E-02-1.45375437E-05 2.60234082E-09-1.75123836E-13 2 -3.55592561E+02-5.22567579E+01-1.14716330E+00 6.60451942E-02-1.09696978E-05 3 -3.13777096E-08 1.71035306E-11 4.83996415E+03 3.32228539E+01 4 trans-C[C]YCCCCOO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.53740129E+01 3.75690054E-02-1.47190658E-05 2.63887157E-09-1.77777811E-13 2 -9.23361465E+03-5.47211016E+01-1.56485547E+00 7.00425168E-02-1.55857605E-05 3 -2.88512209E-08 1.65666238E-11-3.74539569E+03 3.65272079E+01 4 TS-cis-CCC=CCCCO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.65577172E+01 4.38735015E-02-1.71462858E-05 3.06864526E-09-2.06470237E-13 2 -3.61786509E+03-6.08555696E+01-1.76689031E+00 7.68278587E-02-1.15162414E-05 3 -3.78347332E-08 2.03481469E-11 2.43760743E+03 3.84165871E+01 4 cis-CC[C]YCCCCOO H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.72528835E+01 4.43069820E-02-1.73548451E-05 3.11086979E-09-2.09547702E-13 2 -1.30523215E+04-6.52901932E+01-2.12293642E+00 8.02821112E-02-1.49045710E-05 3 -3.63959044E-08 2.01561638E-11-6.70834910E+03 3.93932196E+01 4 TS-trans-CCC=CCCCO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.65496420E+01 4.38765253E-02-1.71462471E-05 3.06848746E-09-2.06452413E-13 2 -4.26592119E+03-6.19696455E+01-1.67949316E+00 7.63056568E-02-1.04327181E-05 3 -3.88161952E-08 2.06758808E-11 1.77531931E+03 3.68716768E+01 4 trans-CC[C]YCCCCOO H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.72528835E+01 4.43069820E-02-1.73548451E-05 3.11086979E-09-2.09547702E-13 2 -1.30523215E+04-6.52901932E+01-2.12293642E+00 8.02821112E-02-1.49045710E-05 3 -3.63959044E-08 2.01561638E-11-6.70834910E+03 3.93932196E+01 4 END THERMO for (1,4)H-shift reactions C=CCCO[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.14184746E+01 2.40926156E-02-9.39753237E-06 1.67975161E-09-1.12924096E-13 2 1.59112320E+03-3.12464510E+01 1.38048568E+00 4.11019940E-02-2.67308229E-06 3 -2.49459183E-08 1.27694075E-11 4.94639615E+03 2.33568101E+01 4 TS-C=CCCO[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.20533409E+01 2.27685085E-02-8.94260106E-06 1.60645927E-09-1.08395814E-13 2 1.61286130E+04-3.81525592E+01-1.77899958E+00 5.55978286E-02-2.82906841E-05 3 -5.09618258E-09 6.89660431E-12 2.02535886E+04 3.47054757E+01 4 C=C[C]COO H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.28062418E+01 2.23458304E-02-8.60423319E-06 1.52452274E-09-1.01861197E-13 2 1.50906135E+03-3.83685004E+01 1.11366795E+00 5.11176596E-02-2.75611654E-05 3 -1.99136079E-09 5.25008146E-12 4.92925840E+03 2.29247598E+01 4 C=CCC(C)O[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.36820522E+01 3.03750045E-02-1.18303634E-05 2.11230353E-09-1.41888743E-13 2 -4.81719186E+03-4.37137413E+01 1.14123603E+00 5.33229190E-02-9.02774950E-06 3 -2.49305315E-08 1.36309830E-11-6.98797742E+02 2.41125629E+01 4 TS-C=CCC(C)O[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.43280212E+01 2.90259721E-02-1.13618267E-05 2.03609442E-09-1.37141014E-13 2 1.00776342E+04-4.99582101E+01-1.54627949E+00 6.55398936E-02-3.03483419E-05 3 -8.75628390E-09 8.94121729E-12 1.48856635E+04 3.39801026E+01 4 C=C[C]C(C)OO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.51044833E+01 2.85528089E-02-1.09966914E-05 1.94853739E-09-1.30190010E-13 2 -4.09880031E+03-5.10430681E+01 5.56242122E-01 6.51892320E-02-3.76248815E-05 3 1.18410879E-09 5.12022142E-12 1.30576096E+02 2.50512465E+01 4 C=C(C)CCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.35119194E+01 3.06087617E-02-1.19405707E-05 2.13431162E-09-1.43477026E-13 2 -3.93657151E+03-4.24425103E+01 1.03941323E+00 5.34545134E-02-9.68997048E-06 3 -2.37617705E-08 1.30667167E-11 1.74114588E+02 2.50481060E+01 4 TS-C=C(C)CCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.41540113E+01 2.92586802E-02-1.14703445E-05 2.05763928E-09-1.38690345E-13 2 1.03759006E+04-4.85521643E+01-1.45922237E+00 6.45869582E-02-2.87341109E-05 3 -9.67962695E-09 9.08492439E-12 1.51482778E+04 3.41852798E+01 4 C=C(C)[C]COO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.49462008E+01 2.87481283E-02-1.10843849E-05 1.96556521E-09-1.31396844E-13 2 -3.38297041E+03-4.94524578E+01 8.70373706E-01 6.34829944E-02-3.50279707E-05 3 -3.51451847E-10 5.41503578E-12 7.58641081E+02 2.43810669E+01 4 cis-CC=CCCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.32775703E+01 3.08716775E-02-1.20543045E-05 2.15602343E-09-1.45002745E-13 2 -2.94013203E+03-3.98655736E+01 1.84106565E+00 4.73126855E-02 3.97451734E-06 3 -3.63863766E-08 1.73024345E-11 1.05790726E+03 2.31398870E+01 4 TS-cis-CC=CCCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.38043023E+01 2.96899785E-02-1.16655430E-05 2.09585974E-09-1.41418802E-13 2 1.21703302E+04-4.68987279E+01-9.77663699E-01 5.94302417E-02-1.67324468E-05 3 -2.07579581E-08 1.27576396E-11 1.68831730E+04 3.23719281E+01 4 cis-CC=C[C]COO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.45938726E+01 2.92208658E-02-1.13060638E-05 2.00979347E-09-1.34590075E-13 2 -3.25810307E+03-4.60611093E+01 2.12895735E+00 5.36663462E-02-1.30042599E-05 3 -2.06495791E-08 1.21869340E-11 7.31802863E+02 2.08972430E+01 4 trans-CC=CCCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.33144179E+01 3.08602781E-02-1.20559183E-05 2.15705058E-09-1.45106718E-13 2 -3.62315556E+03-4.07172328E+01 2.12362304E+00 4.59192461E-02 6.77231848E-06 3 -3.88482058E-08 1.81021390E-11 3.42729699E+02 2.11941656E+01 4 TS-trans-CC=CCCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.38419563E+01 2.96612941E-02-1.16561222E-05 2.09439197E-09-1.41330376E-13 2 1.06234675E+04-4.68255966E+01-5.61684521E-01 5.72082976E-02-1.20729808E-05 3 -2.50411168E-08 1.42048708E-11 1.52855595E+04 3.07653292E+01 4 trans-CC=C[C]COO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.45783708E+01 2.92702754E-02-1.13343576E-05 2.01594734E-09-1.35055500E-13 2 -3.61076837E+03-4.65700883E+01 2.47184792E+00 5.17195621E-02-9.05569375E-06 3 -2.40813363E-08 1.32851612E-11 3.32809389E+02 1.87914593E+01 4 C=CC(C)COO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.36820522E+01 3.03750045E-02-1.18303634E-05 2.11230353E-09-1.41888743E-13 2 -4.81719186E+03-4.37137413E+01 1.14123603E+00 5.33229190E-02-9.02774950E-06 3 -2.49305315E-08 1.36309830E-11-6.98797742E+02 2.41125629E+01 4 TS-C=CC(C)COO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.45251350E+01 2.88560560E-02-1.12992948E-05 2.02534148E-09-1.36436993E-13 2 1.29940898E+04-5.00507279E+01-1.91269841E+00 6.85702349E-02-3.67879295E-05 3 -3.06052501E-09 7.10074515E-12 1.78746263E+04 3.63893986E+01 4 C=C[C](C)COO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.54476510E+01 2.81620521E-02-1.08254255E-05 1.91550772E-09-1.27850843E-13 2 3.75447830E+03-5.10038515E+01 1.21818434E+00 6.45758892E-02-3.84707847E-05 3 2.64813033E-09 4.54825056E-12 7.85661403E+03 2.32648867E+01 4 C=CC(CC)COO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.54999645E+01 3.71846747E-02-1.44976999E-05 2.59036796E-09-1.74086081E-13 2 -6.30467455E+03-5.18075823E+01 1.57833786E+00 5.81755372E-02 2.20462514E-06 3 -4.15629043E-08 2.01341778E-11-1.49441546E+03 2.46281530E+01 4 TS-C=CC(CC)COO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.60298824E+01 3.59916387E-02-1.41019316E-05 2.52859623E-09-1.70375675E-13 2 6.91288362E+03-5.83569117E+01-7.16521543E-01 6.84592741E-02-1.61876315E-05 3 -2.71366798E-08 1.57840882E-11 1.23205927E+04 3.17675543E+01 4 C=C[C](CC)COO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.66800857E+01 3.56602812E-02-1.37981241E-05 2.45274151E-09-1.64246679E-13 2 -7.84909596E+03-5.82739041E+01 1.34890455E+00 6.71049791E-02-2.03988714E-05 3 -2.04227474E-08 1.31300802E-11-3.00292019E+03 2.37599637E+01 4 C=CC(C)C(C)O[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.58224187E+01 3.67609659E-02-1.43003262E-05 2.55109140E-09-1.71253530E-13 2 -9.07642007E+03-5.49617483E+01 1.37589378E+00 6.25130232E-02-9.25626296E-06 3 -3.02674620E-08 1.62250805E-11-4.28625434E+03 2.33684995E+01 4 TS-C=CC(C)C(C)O[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.63221545E+01 3.56382728E-02-1.39427108E-05 2.49742669E-09-1.68148270E-13 2 4.85729630E+03-6.00803926E+01 1.43246085E-01 6.73585647E-02-1.73005525E-05 3 -2.45216126E-08 1.45929949E-11 1.00729567E+04 2.69243651E+01 4 C=C[C](C)C(C)OO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.70908360E+01 3.51675614E-02-1.35775169E-05 2.40976125E-09-1.61186362E-13 2 -9.61712611E+03-6.02051480E+01 1.43356162E+00 7.04342631E-02-3.01347792E-05 3 -1.05211050E-08 9.65008276E-12-4.82575376E+03 2.27944005E+01 4 C=CCCCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.33147955E+01 3.08284853E-02-1.20361191E-05 2.15268447E-09-1.44776914E-13 2 -2.32987496E+03-4.07021892E+01 1.38083279E+00 4.85895671E-02 3.27830601E-06 3 -3.69884818E-08 1.77939060E-11 1.79510250E+03 2.48534279E+01 4 TS-C=CCCCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.40688499E+01 2.94217131E-02-1.15562030E-05 2.07576982E-09-1.40043451E-13 2 1.35509540E+04-4.74830327E+01-1.75158182E+00 6.38614243E-02-2.44910640E-05 3 -1.49741032E-08 1.11630248E-11 1.84436045E+04 3.66602122E+01 4 C=CC[C]COO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.48085790E+01 2.89452594E-02-1.11793443E-05 1.98478944E-09-1.32797469E-13 2 4.33803088E+03-4.69385515E+01 1.29620508E+00 5.91133219E-02-2.40344454E-05 3 -1.12435810E-08 9.24034922E-12 8.46544625E+03 2.47052184E+01 4 C=CC(C)CCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.54964144E+01 3.71912171E-02-1.45010938E-05 2.59107830E-09-1.74138781E-13 2 -6.85622476E+03-5.18901351E+01 1.53783587E+00 5.82910640E-02 2.10427792E-06 3 -4.15523030E-08 2.01491527E-11-2.03668342E+03 2.47332731E+01 4 TS-C=CC(C)CCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.62815134E+01 3.57510781E-02-1.40071221E-05 2.51152755E-09-1.69222363E-13 2 9.14504148E+03-5.92183305E+01-1.50789045E+00 7.32648186E-02-2.51428165E-05 3 -1.99867270E-08 1.36656561E-11 1.47217056E+04 3.57309193E+01 4 C=CC(C)[C]COO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.69898221E+01 3.53312558E-02-1.36593086E-05 2.42657889E-09-1.62421283E-13 2 -4.45173696E+02-5.79658999E+01 1.88568930E+00 6.66613143E-02-2.11519937E-05 3 -1.91759047E-08 1.26396260E-11 4.30920319E+03 2.27594152E+01 4 C=CCCC(C)O[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.55942315E+01 3.70855091E-02-1.44563088E-05 2.58263869E-09-1.73550822E-13 2 -8.52659797E+03-5.30784055E+01 1.08342284E+00 6.12413859E-02-4.01102916E-06 3 -3.61425002E-08 1.83876487E-11-3.63147787E+03 2.60182955E+01 4 TS-C=CCCC(C)O[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.64210197E+01 3.55893859E-02-1.39361523E-05 2.49787803E-09-1.68259151E-13 2 8.88559707E+03-5.96614779E+01-2.01244416E+00 7.65418479E-02-3.17347716E-05 3 -1.43591339E-08 1.18939346E-11 1.45523830E+04 3.81925397E+01 4 C=CC[C]C(C)OO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.71532232E+01 3.51623095E-02-1.35896041E-05 2.41366583E-09-1.61532092E-13 2 -1.72671758E+03-5.99815407E+01 1.03500414E+00 7.20621245E-02-3.22981761E-05 3 -9.31053197E-09 9.42202051E-12 3.16982979E+03 2.52991172E+01 4 C=C(C)CCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.53758489E+01 3.73542760E-02-1.45774893E-05 2.60628428E-09-1.75233997E-13 2 -7.95511365E+03-5.10558927E+01 1.27432897E+00 5.93853847E-02-3.27953542E-07 3 -3.90263016E-08 1.92033948E-11-3.11196433E+03 2.62005437E+01 4 TS-C=C(C)CCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.61397117E+01 3.59351795E-02-1.40919213E-05 2.52825253E-09-1.70420239E-13 2 7.86970133E+03-5.76007556E+01-1.84786621E+00 7.46678224E-02-2.81457392E-05 3 -1.69743001E-08 1.25646917E-11 1.34786000E+04 3.82336881E+01 4 C=C(C)C[C]COO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.68849299E+01 3.54917611E-02-1.37378785E-05 2.44255954E-09-1.63586811E-13 2 -1.46968102E+03-5.78912659E+01 1.27593356E+00 6.97177915E-02-2.75956341E-05 3 -1.30447626E-08 1.04953595E-11 3.36286728E+03 2.51051882E+01 4 cis-CC=CCCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.51748159E+01 3.76065240E-02-1.46924537E-05 2.62887350E-09-1.76849783E-13 2 -6.76053014E+03-4.93221301E+01 1.85437814E+00 5.47332441E-02 1.00616256E-05 3 -4.85508909E-08 2.23674927E-11-1.99456837E+03 2.45813488E+01 4 TS-cis-CC=CCCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.59223507E+01 3.62096982E-02-1.42174140E-05 2.55295268E-09-1.72188937E-13 2 9.21457142E+03-5.63842922E+01-1.31187315E+00 7.01265525E-02-1.79051274E-05 3 -2.63760820E-08 1.56853403E-11 1.47543038E+04 3.62398971E+01 4 cis-CC=CC[C]COO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.66671685E+01 3.57285304E-02-1.38387456E-05 2.46165309E-09-1.64921721E-13 2 1.99496533E+01-5.57295001E+01 1.78159930E+00 6.51672159E-02-1.70451621E-05 3 -2.29947643E-08 1.38760057E-11 4.78782269E+03 2.42084994E+01 4 trans-CC=CCCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.53758489E+01 3.73542760E-02-1.45774893E-05 2.60628428E-09-1.75233997E-13 2 -7.48842587E+03-5.10558927E+01 1.27432897E+00 5.93853847E-02-3.27953559E-07 3 -3.90263016E-08 1.92033948E-11-2.64527655E+03 2.62005437E+01 4 TS-trans-CC=CCCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.59207113E+01 3.62379736E-02-1.42353542E-05 2.55699760E-09-1.72500326E-13 2 8.51674306E+03-5.66021812E+01-6.85844983E-01 6.68017779E-02-1.13116399E-05 3 -3.21021125E-08 1.75292643E-11 1.39650697E+04 3.31823926E+01 4 trans-CC=CC[C]COO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.66506418E+01 3.57720780E-02-1.38629849E-05 2.46686729E-09-1.65313827E-13 2 -6.83300193E+02-5.61040443E+01 2.32968971E+00 6.21570851E-02-1.10207323E-05 3 -2.82369373E-08 1.55634899E-11 4.00470433E+03 2.12900612E+01 4 C=CCC(C)CO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.54957511E+01 3.72152904E-02-1.45167386E-05 2.59465192E-09-1.74416321E-13 2 -7.36120891E+03-5.23927164E+01 1.39505315E+00 5.88253428E-02 1.32262034E-06 3 -4.09859638E-08 1.99836872E-11-2.50706632E+03 2.49388066E+01 4 TS-C=CCC(C)CO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.60810401E+01 3.60111174E-02-1.41268406E-05 2.53513144E-09-1.70912460E-13 2 7.21254930E+03-5.80004161E+01-6.07359942E-01 6.81849583E-02-1.57655374E-05 3 -2.73951452E-08 1.58367706E-11 1.26155673E+04 3.18684661E+01 4 C=CC[C](C)COO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.66877869E+01 3.57509827E-02-1.38585594E-05 2.46655733E-09-1.65316371E-13 2 -1.45769127E+03-5.53024316E+01 2.35517935E+00 6.21057805E-02-1.08680251E-05 3 -2.84040701E-08 1.56238229E-11 3.23724123E+03 2.21687257E+01 4 C=CCC(CC)CO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.73933924E+01 4.39396229E-02-1.71481142E-05 3.06596210E-09-2.06144149E-13 2 -1.04548242E+04-6.18018798E+01 1.39438958E+00 6.64369904E-02 6.86706319E-06 3 -5.25882686E-08 2.48473534E-11-4.83663189E+03 2.64625695E+01 4 TS-C=CCC(CC)CO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.80071629E+01 4.26806408E-02-1.67295484E-05 3.00042805E-09-2.02193941E-13 2 3.72782436E+03-6.73589322E+01-6.71156786E-01 7.63203258E-02-1.13596215E-05 3 -3.80214121E-08 2.03994627E-11 9.90120371E+03 3.38289529E+01 4 C=CC[C](CC)COO H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.85579857E+01 4.24339783E-02-1.64564789E-05 2.92978876E-09-1.96402423E-13 2 -5.45168300E+03-6.66052241E+01 1.60213626E+00 7.33782057E-02-1.22391505E-05 3 -3.42669501E-08 1.87127978E-11 1.15948612E+02 2.51072251E+01 4 trans-CC=CO[O] H 5C 3O 2 0g 300.00 5000.00 1000.00 1 9.54439553E+00 1.73784990E-02-6.77794892E-06 1.21144058E-09-8.14377323E-14 2 4.35821876E+03-2.27489352E+01 2.25669711E+00 3.02888175E-02-3.83137134E-06 3 -1.58794241E-08 8.40545499E-12 6.77204242E+03 1.67701251E+01 4 TS-trans-CC=CO[O] H 5C 3O 2 0g 300.00 5000.00 1000.00 1 9.92004124E+00 1.64175284E-02-6.49422021E-06 1.17221776E-09-7.93586611E-14 2 2.24728517E+04-2.55910808E+01 8.77259145E-01 3.61127072E-02-1.46368351E-05 3 -7.07125558E-09 5.61669505E-12 2.52913489E+04 2.25591013E+01 4 trans-[C]C=COO H 5C 3O 2 0g 300.00 5000.00 1000.00 1 1.04230121E+01 1.62660287E-02-6.27138480E-06 1.11216269E-09-7.43547677E-14 2 1.71319875E+04-2.50506034E+01 3.84545530E+00 2.94448036E-02-8.38473094E-06 3 -9.23027165E-09 5.74922285E-12 1.92352882E+04 1.02428081E+01 4 trans-CCC=CO[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.14605734E+01 2.40656355E-02-9.38973907E-06 1.67863689E-09-1.12860241E-13 2 6.14174315E+02-3.23219383E+01 1.89354591E+00 3.98032450E-02-1.93035819E-06 3 -2.44285549E-08 1.23162535E-11 3.85048850E+03 1.98728986E+01 4 TS-trans-CCC=CO[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.18818194E+01 2.30569777E-02-9.08621535E-06 1.63573384E-09-1.10527179E-13 2 1.85491977E+04-3.54003144E+01 4.70416458E-01 4.61272128E-02-1.38829561E-05 3 -1.45614985E-08 9.17366006E-12 2.21997993E+04 2.58125460E+01 4 trans-C[C]C=COO H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.23513315E+01 2.29261334E-02-8.86864117E-06 1.57628106E-09-1.05547891E-13 2 1.34360558E+04-3.46507343E+01 3.31196955E+00 3.99562374E-02-8.54138281E-06 3 -1.59581742E-08 9.06659231E-12 1.63857616E+04 1.41314087E+01 4 C=CCO[O] H 5C 3O 2 0g 300.00 5000.00 1000.00 1 9.51405700E+00 1.73780880E-02-6.77081807E-06 1.20937117E-09-8.12631209E-14 2 5.76893380E+03-2.17779180E+01 1.43951345E+00 3.33657084E-02-8.28300839E-06 3 -1.30670392E-08 7.75995799E-12 8.34274366E+03 2.15518422E+01 4 TS-C=CCO[O] H 5C 3O 2 0g 300.00 5000.00 1000.00 1 1.02243007E+01 1.60848076E-02-6.35230395E-06 1.14536118E-09-7.74823893E-14 2 2.51692687E+04-2.77635353E+01-5.26944397E-01 4.49712031E-02-3.25559372E-05 3 8.43114820E-09 6.67636805E-13 2.82292709E+04 2.80894080E+01 4 C=[C]COO H 5C 3O 2 0g 300.00 5000.00 1000.00 1 1.04946725E+01 1.62189178E-02-6.25884363E-06 1.11068480E-09-7.42935390E-14 2 1.79829911E+04-2.59977883E+01 2.74335936E+00 3.44923132E-02-1.69259223E-05 3 -2.70342409E-09 3.85346468E-12 2.03109870E+04 1.48836356E+01 4 C=CC(C)O[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.17604740E+01 2.36660646E-02-9.20306289E-06 1.64147951E-09-1.10181863E-13 2 -1.56049486E+02-3.41635732E+01 1.10999450E+00 4.61120461E-02-1.58409792E-05 3 -1.18937322E-08 8.22030792E-12 3.18607618E+03 2.26906066E+01 4 TS-C=CC(C)O[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.24622499E+01 2.23785031E-02-8.78607214E-06 1.57764375E-09-1.06407755E-13 2 1.85079704E+04-3.90455713E+01-7.96065437E-02 5.37532163E-02-3.24885278E-05 3 3.06920469E-09 3.22184029E-12 2.22087532E+04 2.67185555E+01 4 C=[C]C(C)OO H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.28398649E+01 2.23451949E-02-8.60997653E-06 1.52608005E-09-1.01983445E-13 2 1.20367426E+04-3.83052614E+01 2.25968260E+00 4.85305468E-02-2.71048787E-05 3 5.38975613E-10 3.73180227E-12 1.51554098E+04 1.71961691E+01 4 cis-CC=CCO[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.13907427E+01 2.41347571E-02-9.41732334E-06 1.68361957E-09-1.13196787E-13 2 1.40430234E+03-3.05362351E+01 1.84370881E+00 3.99834189E-02-2.50149048E-06 3 -2.37395517E-08 1.20441121E-11 4.62961071E+03 2.15211249E+01 4 TS-cis-CC=CCO[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.19895744E+01 2.29381279E-02-9.03484629E-06 1.62589467E-09-1.09832922E-13 2 2.02998159E+04-3.59673542E+01 3.26999231E-01 4.78416556E-02-1.79677946E-05 3 -1.07456623E-08 7.90301488E-12 2.39617262E+04 2.62581985E+01 4 cis-CC=[C]COO H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.22631484E+01 2.30569384E-02-8.93235456E-06 1.58924351E-09-1.06494774E-13 2 1.34483586E+04-3.41150878E+01 2.97148635E+00 4.05165725E-02-8.36893274E-06 3 -1.67501008E-08 9.45664791E-12 1.64796189E+04 1.60324782E+01 4 trans-CC=CCO[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.14030835E+01 2.41463043E-02-9.42778410E-06 1.68620876E-09-1.13404604E-13 2 4.89047181E+02-3.08581768E+01 2.44664316E+00 3.68400328E-02 3.73032772E-06 3 -2.91717976E-08 1.38010805E-11 3.62764305E+03 1.85255081E+01 4 TS-trans-CC=CCO[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.19897373E+01 2.29595162E-02-9.04868584E-06 1.62902811E-09-1.10074365E-13 2 2.00503387E+04-3.60844876E+01 5.92435584E-01 4.66450855E-02-1.59137087E-05 3 -1.22933972E-08 8.33815675E-12 2.36672169E+04 2.49006434E+01 4 trans-CC=[C]COO H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.22666954E+01 2.30813224E-02-8.94889719E-06 1.59303985E-09-1.06788994E-13 2 1.29277190E+04-3.43089467E+01 3.62407071E+00 3.74126001E-02-2.70703335E-06 3 -2.13461505E-08 1.08570440E-11 1.58510355E+04 1.28273655E+01 4 END THERMO for (1,5)H-shift reactions C=CCCCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.33147955E+01 3.08284853E-02-1.20361191E-05 2.15268447E-09-1.44776914E-13 2 -2.32987496E+03-4.07021892E+01 1.38083279E+00 4.85895671E-02 3.27830601E-06 3 -3.69884818E-08 1.77939060E-11 1.79510250E+03 2.48534279E+01 4 TS-C=CCCCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.40213105E+01 2.94635010E-02-1.15727195E-05 2.07884395E-09-1.40259486E-13 2 6.72831967E+03-4.89894813E+01-2.12957030E+00 6.44174243E-02-2.39761759E-05 3 -1.62955084E-08 1.17720774E-11 1.17263019E+04 3.69455151E+01 4 C=C[C]CCOO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.47047449E+01 2.90629710E-02-1.12310904E-05 1.99481190E-09-1.33510145E-13 2 -2.81070304E+03-4.77574456E+01 1.12490959E+00 5.85634033E-02-2.15120727E-05 3 -1.41722077E-08 1.03391158E-11 1.37448539E+03 2.44373090E+01 4 cis-CC=CCCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.51748159E+01 3.76065240E-02-1.46924537E-05 2.62887350E-09-1.76849783E-13 2 -6.76053014E+03-4.93221301E+01 1.85437814E+00 5.47332441E-02 1.00616256E-05 3 -4.85508909E-08 2.23674927E-11-1.99456837E+03 2.45813488E+01 4 TS-cis-CC=CCCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.58384212E+01 3.62978397E-02-1.42552362E-05 2.56023589E-09-1.72707170E-13 2 1.96879696E+03-5.75371940E+01-1.45869560E+00 6.91507745E-02-1.41157512E-05 3 -3.06553706E-08 1.72710329E-11 7.58181537E+03 3.57037910E+01 4 cis-CC=C[C]CCOO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.65102137E+01 3.59279289E-02-1.39307531E-05 2.47991145E-09-1.66237793E-13 2 -7.54763516E+03-5.44236510E+01 2.19638994E+00 6.08478266E-02-6.38442111E-06 3 -3.33666739E-08 1.74593368E-11-2.79619647E+03 2.32739893E+01 4 trans-CC=CCCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.51743135E+01 3.76368661E-02-1.47120107E-05 2.63330578E-09-1.77191848E-13 2 -7.44871314E+03-4.97419626E+01 2.44795603E+00 5.15722998E-02 1.63456934E-05 3 -5.40105738E-08 2.41249913E-11-2.76807005E+03 2.14789866E+01 4 TS-trans-CC=CCCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.58312080E+01 3.63342983E-02-1.42770830E-05 2.56506170E-09-1.73074790E-13 2 1.46863857E+03-5.77170172E+01-8.65694096E-01 6.60237488E-02-7.97599932E-06 3 -3.59346599E-08 1.89565458E-11 6.99303908E+03 3.28002657E+01 4 trans-CC=C[C]CCOO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.64678617E+01 3.60063805E-02-1.39714102E-05 2.48840681E-09-1.66867052E-13 2 -7.84404232E+03-5.59881537E+01 2.48561824E+00 5.90054116E-02-2.54030951E-06 3 C=CCC(C)CO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.54957444E+01 3.72153020E-02-1.45167445E-05 2.59465315E-09-1.74416411E-13 2 -7.36120836E+03-5.23927084E+01 1.39504482E+00 5.88253483E-02 1.32262261E-06 3 -4.09859554E-08 1.99836793E-11-2.50706411E+03 2.49388271E+01 4 TS-C=CCC(C)CO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.61490350E+01 3.58897517E-02-1.40659930E-05 2.52274456E-09-1.70013472E-13 2 2.45169210E+03-6.04081563E+01-2.12844836E+00 7.44449377E-02-2.53952552E-05 3 -2.08128572E-08 1.41419348E-11 8.17388677E+03 3.71274860E+01 4 C=C[C]C(C)COO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.68825964E+01 3.54277105E-02-1.36964538E-05 2.43322793E-09-1.62871305E-13 2 -7.56243031E+03-5.91512173E+01 1.31682163E+00 6.80074364E-02-2.20896060E-05 3 -1.93129466E-08 1.28953025E-11-2.68653551E+03 2.39472678E+01 4 C=CCCC(C)O[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.55942315E+01 3.70855091E-02-1.44563088E-05 2.58263869E-09-1.73550822E-13 2 -8.52659797E+03-5.30784055E+01 1.08342284E+00 6.12413859E-02-4.01102916E-06 3 -3.61425002E-08 1.83876487E-11-3.63147787E+03 2.60182955E+01 4 TS-C=CCCC(C)O[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.62626972E+01 3.57706556E-02-1.40159994E-05 2.51333846E-09-1.69357457E-13 2 3.59801818E+02-6.04476647E+01-1.52018461E+00 7.23828873E-02-2.23209349E-05 3 -2.30100164E-08 1.47548917E-11 5.97539173E+03 3.46785424E+01 4 C=C[C]CC(C)OO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.70340363E+01 3.52497491E-02-1.36179091E-05 2.41808199E-09-1.61801027E-13 2 -8.84349711E+03-6.03285326E+01 5.31674229E-01 7.28819050E-02-3.19720614E-05 3 -1.07301999E-08 1.01436569E-11-3.83556605E+03 2.69902568E+01 4 C=C(C)CCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.53758489E+01 3.73542760E-02-1.45774893E-05 2.60628428E-09-1.75233997E-13 2 -7.95511365E+03-5.10558927E+01 1.27432897E+00 5.93853847E-02-3.27953542E-07 3 -3.90263016E-08 1.92033948E-11-3.11196433E+03 2.62005437E+01 4 TS-C=C(C)CCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.61180890E+01 3.59387707E-02-1.40899252E-05 2.52757455E-09-1.70362989E-13 2 1.10458773E+03-5.95139755E+01-2.31111883E+00 7.59197044E-02-2.92229149E-05 3 -1.68135983E-08 1.26758849E-11 6.82806019E+03 3.85807809E+01 4 C=C(C)[C]CCOO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.68196094E+01 3.55117888E-02-1.37354529E-05 2.44093173E-09-1.63422958E-13 2 -7.55590549E+03-5.80783617E+01 9.60855759E-01 7.02514549E-02-2.74275285E-05 3 -1.39467508E-08 1.09669073E-11-2.65479853E+03 2.62291961E+01 4 C=CC(C)CCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.54964144E+01 3.71912171E-02-1.45010938E-05 2.59107830E-09-1.74138781E-13 2 -6.85622476E+03-5.18901351E+01 1.53783587E+00 5.82910640E-02 2.10427792E-06 3 -4.15523030E-08 2.01491527E-11-2.03668342E+03 2.47332731E+01 4 TS-C=CC(C)CCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.61236459E+01 3.59098261E-02-1.40723389E-05 2.52365089E-09-1.70061838E-13 2 1.55965263E+03-5.96005532E+01-1.54617512E+00 7.21219184E-02-2.19769682E-05 3 -2.30481328E-08 1.46888239E-11 7.15390058E+03 3.49770110E+01 4 C=C[C](C)CCOO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.67005391E+01 3.56696479E-02-1.38091236E-05 2.45559345E-09-1.64479922E-13 2 -8.24331097E+03-5.70425882E+01 1.83915612E+00 6.46211251E-02-1.55181696E-05 3 -2.46459436E-08 1.44877412E-11-3.46606253E+03 2.28624864E+01 4 C=CC(CC)CCO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.73890054E+01 4.39128268E-02-1.71294823E-05 3.06162181E-09-2.05804140E-13 2 -9.63323679E+03-6.17040792E+01 1.56091443E+00 6.57236288E-02 8.05736697E-06 3 -5.35559711E-08 2.51555218E-11-4.05383779E+03 2.57247913E+01 4 TS-C=CC(CC)CCO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.80452202E+01 4.25849380E-02-1.66775976E-05 2.98945174E-09-2.01379618E-13 2 -2.11548548E+03-6.94362055E+01-1.65939377E+00 8.04151871E-02-1.77586415E-05 3 -3.35845050E-08 1.92396850E-11 4.25951922E+03 3.66836789E+01 4 C=C[C](CC)CCOO H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.85721563E+01 4.23864186E-02-1.64293225E-05 2.92391419E-09-1.95960330E-13 2 -1.18533883E+04-6.80150994E+01 1.35447001E+00 7.45296699E-02-1.42830930E-05 3 -3.26589158E-08 1.82334468E-11-6.24047394E+03 2.49246898E+01 4 C=CCCCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.52154538E+01 3.75603991E-02-1.46732196E-05 2.62536078E-09-1.76613000E-13 2 -6.32534024E+03-5.02563136E+01 1.34444423E+00 5.62642818E-02 8.88778186E-06 3 -4.87517135E-08 2.27321891E-11-1.42331712E+03 2.64443474E+01 4 TS-C=CCCCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.60456799E+01 3.60952689E-02-1.41747053E-05 2.54569572E-09-1.71724280E-13 2 1.10707194E+03-5.84378733E+01-2.31842709E+00 7.37333240E-02-2.20907585E-05 3 -2.46336835E-08 1.55737592E-11 6.91041145E+03 3.98288938E+01 4 C=CC[C]CCOO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.66749189E+01 3.58008388E-02-1.38885538E-05 2.47327446E-09-1.65834680E-13 2 -3.39161417E+03-5.55117159E+01 2.05728046E+00 6.23338023E-02-9.51889637E-06 3 -3.06281033E-08 1.65818412E-11 1.40528479E+03 2.35642868E+01 4 C=CCC(C)CCO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.74000662E+01 4.39373456E-02-1.71483295E-05 3.06614108E-09-2.06163052E-13 2 -1.10440542E+04-6.20347143E+01 1.26127758E+00 6.70291909E-02 5.88687306E-06 3 -5.18527630E-08 2.46372373E-11-5.39848429E+03 2.68982479E+01 4 TS-C=CCC(C)CCO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.81239692E+01 4.25899101E-02-1.66999425E-05 2.99591604E-09-2.01930329E-13 2 -1.88237934E+03-6.92077236E+01-1.40708334E+00 7.94630847E-02-1.60007021E-05 3 -3.49922839E-08 1.96559976E-11 4.47413166E+03 3.61470955E+01 4 C=CC[C](C)CCOO H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.85425316E+01 4.25359323E-02-1.65189569E-05 2.94372169E-09-1.97469691E-13 2 -5.19678784E+03-6.49329567E+01 2.55098126E+00 6.82659969E-02-2.10435956E-06 3 -4.29571867E-08 2.14681233E-11 2.38933442E+02 2.24457371E+01 4 C=CCO[O] H 5C 3O 2 0g 300.00 5000.00 1000.00 1 9.51405700E+00 1.73780880E-02-6.77081807E-06 1.20937117E-09-8.12631209E-14 2 5.76893380E+03-2.17779180E+01 1.43951345E+00 3.33657084E-02-8.28300839E-06 3 -1.30670392E-08 7.75995799E-12 8.34274366E+03 2.15518422E+01 4 TS-C=CCO[O] H 5C 3O 2 0g 300.00 5000.00 1000.00 1 1.02667348E+01 1.60556511E-02-6.34532949E-06 1.14480331E-09-7.74832204E-14 2 2.07154275E+04-2.93068628E+01-1.89622722E+00 5.01097785E-02-3.97064990E-05 3 1.28496471E-08-3.50020419E-13 2.40877031E+04 3.34900725E+01 4 [C]=CCOO H 5C 3O 2 0g 300.00 5000.00 1000.00 1 1.06667964E+01 1.59672845E-02-6.13779347E-06 1.08629497E-09-7.25252325E-14 2 1.86504231E+04-2.73382532E+01 1.74340131E+00 3.99555150E-02-2.70566804E-05 3 5.38807536E-09 1.44947197E-12 2.11629446E+04 1.89473290E+01 4 trans-CC=CCO[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.14030835E+01 2.41463043E-02-9.42778410E-06 1.68620876E-09-1.13404604E-13 2 4.89047181E+02-3.08581768E+01 2.44664316E+00 3.68400328E-02 3.73032772E-06 3 -2.91717976E-08 1.38010805E-11 3.62764305E+03 1.85255081E+01 4 TS-trans-CC=CCO[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.19868726E+01 2.30097087E-02-9.08159841E-06 1.63663073E-09-1.10670326E-13 2 1.43222306E+04-3.72717904E+01 1.81878697E-01 4.74327189E-02-1.57013258E-05 3 -1.34171175E-08 8.89336699E-12 1.80676855E+04 2.59072841E+01 4 trans-C[C]=CCOO H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.22813892E+01 2.30588360E-02-8.93770104E-06 1.59072677E-09-1.06618157E-13 2 1.18668671E+04-3.45027561E+01 3.70041339E+00 3.71715550E-02-2.35355425E-06 3 -2.16215077E-08 1.09450926E-11 1.47744576E+04 1.23242275E+01 4 trans-CCC=CCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.32970227E+01 3.08584983E-02-1.20504468E-05 2.15548505E-09-1.44973499E-13 2 -3.19007168E+03-4.03758068E+01 2.11156967E+00 4.60569261E-02 6.31259856E-06 3 -3.83453045E-08 1.79182933E-11 7.66553890E+02 2.14697507E+01 4 TS-trans-CCC=CCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.39132095E+01 2.96783180E-02-1.16838955E-05 2.10185996E-09-1.41948042E-13 2 1.04993817E+04-4.68566295E+01-2.78477389E-01 5.74812396E-02-1.48365289E-05 3 -2.10963835E-08 1.25329880E-11 1.50832985E+04 2.94873714E+01 4 trans=C[C]C=CCOO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.41904256E+01 2.97408988E-02-1.15445346E-05 2.05668266E-09-1.37940833E-13 2 8.21978450E+03-4.39681752E+01 3.17976624E+00 4.74783741E-02-2.01261406E-06 3 -2.88182043E-08 1.44202094E-11 1.19719433E+04 1.62160172E+01 4 C=CC(C)CO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.35891578E+01 3.04728422E-02-1.18712343E-05 2.11994036E-09-1.42417847E-13 2 -3.22496547E+03-4.25529381E+01 1.56563756E+00 5.05703896E-02-3.33343713E-06 3 -2.99637385E-08 1.52693393E-11 8.21897776E+02 2.29532041E+01 4 TS-C=CC(C)CO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.42809509E+01 2.92031228E-02-1.14645752E-05 2.05847553E-09-1.38832190E-13 2 1.02629646E+04-4.96686043E+01-9.47094121E-01 6.35881816E-02-2.85576535E-05 3 -8.68374427E-09 8.47604838E-12 1.49378000E+04 3.10863582E+01 4 C=[C]C(C)COO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.46071232E+01 2.92154711E-02-1.13043892E-05 2.00941124E-09-1.34555360E-13 2 7.93352643E+03-4.69252113E+01 2.70983623E+00 5.28018536E-02-1.42673402E-05 3 -1.77099637E-08 1.08023609E-11 1.17490404E+04 1.69699408E+01 4 C=CCCO[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.14184746E+01 2.40926156E-02-9.39753237E-06 1.67975161E-09-1.12924096E-13 2 1.59112320E+03-3.12464510E+01 1.38048568E+00 4.11019940E-02-2.67308229E-06 3 -2.49459183E-08 1.27694075E-11 4.94639615E+03 2.33568101E+01 4 TS-C=CCCO[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.21624468E+01 2.27783462E-02-8.97472350E-06 1.61555325E-09-1.09162055E-13 2 1.51955250E+04-3.88915097E+01-1.54374581E+00 5.64404971E-02-3.24316188E-05 3 2.21428904E-10 4.73482608E-12 1.92524410E+04 3.30872234E+01 4 C=[C]CCOO H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.24060304E+01 2.29064020E-02-8.86951364E-06 1.57751258E-09-1.05682758E-13 2 1.26642109E+04-3.54567139E+01 2.68358239E+00 4.24156415E-02-1.18821041E-05 3 -1.40183318E-08 8.67164554E-12 1.57648895E+04 1.66871429E+01 4 C=CCC(C)O[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.36820522E+01 3.03750045E-02-1.18303634E-05 2.11230353E-09-1.41888743E-13 2 -4.81719186E+03-4.37137413E+01 1.14123603E+00 5.33229190E-02-9.02774950E-06 3 -2.49305315E-08 1.36309830E-11-6.98797742E+02 2.41125629E+01 4 TS-C=CCC(C)O[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.44262577E+01 2.90629100E-02-1.14087816E-05 2.04834687E-09-1.38143100E-13 2 8.75212362E+03-5.03693503E+01-9.06651301E-01 6.44111594E-02-3.08828905E-05 3 -6.36389759E-09 7.66958723E-12 1.34229820E+04 3.07626082E+01 4 C=[C]CC(C)OO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.47582680E+01 2.90742514E-02-1.12497273E-05 1.99970392E-09-1.33906183E-13 2 6.50264297E+03-4.81830672E+01 2.15893680E+00 5.64882439E-02-2.19095427E-05 3 -1.09336280E-08 8.58789816E-12 1.04186490E+04 1.88743547E+01 4 C=CC(C)C(C)O[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.58224187E+01 3.67609659E-02-1.43003262E-05 2.55109140E-09-1.71253530E-13 2 -9.07642007E+03-5.49617483E+01 1.37589378E+00 6.25130232E-02-9.25626296E-06 3 -3.02674620E-08 1.62250805E-11-4.28625434E+03 2.33684995E+01 4 TS-C=CC(C)C(C)O[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.65488792E+01 3.54672491E-02-1.38863953E-05 2.48856569E-09-1.67607252E-13 2 3.98833043E+03-6.11879825E+01-5.25202862E-01 7.26737259E-02-2.91554159E-05 3 -1.34656492E-08 1.08476934E-11 9.30954558E+03 2.97181315E+01 4 C=[C]C(C)C(C)OO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.69185187E+01 3.54057806E-02-1.36891511E-05 2.43189723E-09-1.62773902E-13 2 2.20300950E+03-5.96215522E+01 2.24701109E+00 6.64577789E-02-2.35398472E-05 3 -1.52369425E-08 1.09077424E-11 6.81280566E+03 1.86941561E+01 4 cis-CC=CCCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.32775703E+01 3.08716775E-02-1.20543045E-05 2.15602343E-09-1.45002745E-13 2 -2.94013203E+03-3.98655736E+01 1.84106565E+00 4.73126855E-02 3.97451734E-06 3 -3.63863766E-08 1.73024345E-11 1.05790726E+03 2.31398870E+01 4 TS-cis-CC=CCCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.39636101E+01 2.95963483E-02-1.16429642E-05 2.09345386E-09-1.41331497E-13 2 1.03307379E+04-4.72642856E+01-5.49510440E-01 5.89550769E-02-1.74913043E-05 3 -1.90810768E-08 1.19717986E-11 1.49633408E+04 3.05582131E+01 4 cis-CC=[C]CCOO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.41687171E+01 2.97522731E-02-1.15467408E-05 2.05681792E-09-1.37938173E-13 2 8.32115096E+03-4.36081059E+01 2.94599780E+00 4.82397651E-02-2.93730955E-06 3 -2.83867892E-08 1.43736620E-11 1.21193438E+04 1.76200453E+01 4 trans-CC=CCCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.33144179E+01 3.08602781E-02-1.20559183E-05 2.15705058E-09-1.45106718E-13 2 -3.62315556E+03-4.07172328E+01 2.12362304E+00 4.59192461E-02 6.77231848E-06 3 -3.88482058E-08 1.81021390E-11 3.42729699E+02 2.11941656E+01 4 TS-trans-CC=CCCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.39732251E+01 2.96160247E-02-1.16579871E-05 2.09702264E-09-1.41612721E-13 2 1.00582531E+04-4.74338393E+01-3.09734057E-01 5.79607717E-02-1.58879387E-05 3 -2.01972122E-08 1.22562845E-11 1.46511103E+04 2.93054885E+01 4 trans-CC=[C]CCOO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.41751039E+01 2.97761052E-02-1.15636063E-05 2.06073621E-09-1.38243577E-13 2 7.89181501E+03-4.38277674E+01 3.58586671E+00 4.52471086E-02 2.45401310E-06 3 -3.27122525E-08 1.56774632E-11 1.15834673E+04 1.44538267E+01 4 END THERMO for (1,6)H-shift reactions C=CCCCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.52154545E+01 3.75603914E-02-1.46732148E-05 2.62535969E-09-1.76612916E-13 2 -6.32533884E+03-5.02562495E+01 1.34445431E+00 5.62642479E-02 8.88783180E-06 3 -4.87517621E-08 2.27322086E-11-1.42331898E+03 2.64443616E+01 4 TS-C=CCCCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.59809636E+01 3.61240391E-02-1.41780968E-05 2.54539918E-09-1.71663621E-13 2 3.09038568E+03-6.00049493E+01-2.72896624E+00 7.50356599E-02-2.38625363E-05 3 -2.35320039E-08 1.53125614E-11 8.96900736E+03 3.99593194E+01 4 C=C[C]CCCOO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.66091246E+01 3.57907450E-02-1.38664457E-05 2.46716344E-09-1.65323898E-13 2 -6.67125928E+03-5.72724354E+01 1.12368693E+00 6.60889387E-02-1.56443185E-05 3 -2.61402277E-08 1.53389676E-11-1.71465189E+03 2.59196964E+01 4 C=CC(C)CCCO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.73914256E+01 4.39278613E-02-1.71399058E-05 3.06404612E-09-2.05993853E-13 2 -1.09072423E+04-6.15803702E+01 1.48258519E+00 6.60060966E-02 7.68814966E-06 3 -5.33227164E-08 2.50964127E-11-5.30720416E+03 2.62559653E+01 4 TS-C=CC(C)CCCO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.80610498E+01 4.26100147E-02-1.66979549E-05 2.99439636E-09-2.01774389E-13 2 -2.91167731E+03-7.04910402E+01-1.66989729E+00 8.03826105E-02-1.75658239E-05 3 -3.37370252E-08 1.92669845E-11 3.48110458E+03 3.58071928E+01 4 C=C[C](C)CCCOO H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.86134736E+01 4.23869541E-02-1.64397530E-05 2.92702041E-09-1.96227691E-13 2 -1.21667526E+04-6.63050915E+01 1.86226158E+00 7.20744684E-02-9.53874142E-06 3 -3.67063198E-08 1.95181588E-11-6.62187265E+03 2.45195232E+01 4 C=CCCCCCO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.71156950E+01 4.42932907E-02-1.73108697E-05 3.09815733E-09-2.08458262E-13 2 -1.02398132E+04-5.98139538E+01 1.30987710E+00 6.39216193E-02 1.45379628E-05 3 -6.05518258E-08 2.76823173E-11-4.56068114E+03 2.80233817E+01 4 TS-C=CCCCCCO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.80097520E+01 4.27250847E-02-1.67610737E-05 3.00798602E-09-2.02800304E-13 2 -1.39018199E+02-6.92248091E+01-3.05466821E+00 8.52496450E-02-2.39600127E-05 3 -3.00644892E-08 1.85191338E-11 6.55584196E+03 4.36648778E+01 4 C=CC[C]CCCOO H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.85879861E+01 4.25250375E-02-1.65237620E-05 2.94575630E-09-1.97664763E-13 2 -3.68865105E+03-6.53512958E+01 2.10472654E+00 6.96249517E-02-3.18535527E-06 3 -4.29991639E-08 2.17100221E-11 1.87498423E+03 2.45461777E+01 4 C=CCCO[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.14184746E+01 2.40926156E-02-9.39753237E-06 1.67975161E-09-1.12924096E-13 2 1.59112320E+03-3.12464510E+01 1.38048568E+00 4.11019940E-02-2.67308229E-06 3 -2.49459183E-08 1.27694075E-11 4.94639615E+03 2.33568101E+01 4 TS-C=CCCO[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.21513116E+01 2.27933217E-02-8.98268268E-06 1.61732627E-09-1.09301323E-13 2 3.26939382E+04-4.02348652E+01-2.62730803E+00 6.03715270E-02-3.77833522E-05 3 3.41431828E-09 4.04375564E-12 3.69867773E+04 3.70166189E+01 4 [C]CCCOO H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.25676396E+01 2.26799787E-02-8.76245147E-06 1.55614522E-09-1.04142903E-13 2 1.41477214E+04-3.67244370E+01 1.73109870E+00 4.75048922E-02-2.11863480E-05 3 -6.65080505E-09 6.49489103E-12 1.74305276E+04 2.05872853E+01 4 C=CCC(C)O[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.36820522E+01 3.03750045E-02-1.18303634E-05 2.11230353E-09-1.41888743E-13 2 -4.81719186E+03-4.37137413E+01 1.14123603E+00 5.33229190E-02-9.02774950E-06 3 -2.49305315E-08 1.36309830E-11-6.98797742E+02 2.41125629E+01 4 TS-C=CCC(C)O[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.43894811E+01 2.90899757E-02-1.14183314E-05 2.05002436E-09-1.38258032E-13 2 2.64832831E+04-5.16030300E+01-2.01717463E+00 6.83399589E-02-3.61503675E-05 3 -3.29486124E-09 7.03221016E-12 3.13901597E+04 3.48100592E+01 4 [C]=CCC(C)OO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.49245138E+01 2.88431378E-02-1.11407373E-05 1.97797871E-09-1.32341595E-13 2 8.06615981E+03-4.93769172E+01 1.20955873E+00 6.15787762E-02-3.12130358E-05 3 -3.57623539E-09 6.41770948E-12 1.21643715E+04 2.28551924E+01 4 C=CC(C)CO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.35891578E+01 3.04728422E-02-1.18712343E-05 2.11994036E-09-1.42417847E-13 2 -3.22496547E+03-4.25529381E+01 1.56563756E+00 5.05703896E-02-3.33343713E-06 3 -2.99637385E-08 1.52693393E-11 8.21897776E+02 2.29532041E+01 4 TS-C=CC(C)CO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.42905864E+01 2.92249700E-02-1.14819370E-05 2.06273385E-09-1.39176014E-13 2 2.74053279E+04-5.11143943E+01-1.79588671E+00 6.66423367E-02-3.26029219E-05 3 -6.32497617E-09 7.97492703E-12 3.22763948E+04 3.38921322E+01 4 [C]=CC(C)COO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.47578385E+01 2.90587874E-02-1.12401319E-05 1.99760889E-09-1.33749447E-13 2 9.33889249E+03-4.83291579E+01 1.71202170E+00 5.79761602E-02-2.36446901E-05 3 -1.01934575E-08 8.53398811E-12 1.33565077E+04 2.09475466E+01 4 C=CC(C)C(C)O[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.54957511E+01 3.72152904E-02-1.45167386E-05 2.59465192E-09-1.74416321E-13 2 -9.05641729E+03-5.23927163E+01 1.39505315E+00 5.88253428E-02 1.32262037E-06 3 -4.09859639E-08 1.99836872E-11-4.20227470E+03 2.49388066E+01 4 TS-C=CC(C)C(C)O[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.65489891E+01 3.54882956E-02-1.39008577E-05 2.49198611E-09-1.67879473E-13 2 2.13476423E+04-6.26122675E+01-1.31853921E+00 7.54385310E-02-3.26686808E-05 3 -1.15610673E-08 1.04946100E-11 2.68517888E+04 3.22346924E+01 4 [C]=CC(C)C(C)OO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.70707377E+01 3.52486684E-02-1.36249941E-05 2.42014641E-09-1.61973076E-13 2 3.66664560E+03-6.10737191E+01 1.24187675E+00 7.16705031E-02-3.29870210E-05 3 -7.66205728E-09 8.62072198E-12 8.48032813E+03 2.26657223E+01 4 trans-CC=CCCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.33144179E+01 3.08602781E-02-1.20559183E-05 2.15705058E-09-1.45106718E-13 2 -3.62315556E+03-4.07172328E+01 2.12362304E+00 4.59192461E-02 6.77231848E-06 3 -3.88482058E-08 1.81021390E-11 3.42729699E+02 2.11941656E+01 4 TS-trans-CC=CCCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.39655724E+01 2.96091070E-02-1.16523491E-05 2.09572761E-09-1.41514781E-13 2 2.67779812E+04-4.90993276E+01-1.30818206E+00 6.20673444E-02-2.24683290E-05 3 -1.53974396E-08 1.09185362E-11 3.15675091E+04 3.23977659E+01 4 C[C]=CCCOO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.41759912E+01 2.97854806E-02-1.15699247E-05 2.06219049E-09-1.38356721E-13 2 7.60204432E+03-4.38536940E+01 3.72229449E+00 4.44818880E-02 4.03488125E-06 3 -3.41199557E-08 1.61384003E-11 1.12764252E+04 1.38270251E+01 4 C=CCCCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.33147955E+01 3.08284853E-02-1.20361191E-05 2.15268447E-09-1.44776914E-13 2 -2.32987496E+03-4.07021892E+01 1.38083279E+00 4.85895671E-02 3.27830601E-06 3 -3.69884818E-08 1.77939060E-11 1.79510250E+03 2.48534279E+01 4 TS-C=CCCCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.40838131E+01 2.95110411E-02-1.16178673E-05 2.09005381E-09-1.41157636E-13 2 1.04138612E+04-4.93507459E+01-1.61263909E+00 6.37194261E-02-2.52048034E-05 3 -1.34230375E-08 1.03824008E-11 1.52869370E+04 3.41756577E+01 4 C=[C]CCCOO H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.43195642E+01 2.96227932E-02-1.14997610E-05 2.04887437E-09-1.37426519E-13 2 8.71468357E+03-4.50197403E+01 2.65654736E+00 5.00950257E-02-6.30038635E-06 3 -2.57588657E-08 1.36040051E-11 1.25925854E+04 1.82841197E+01 4 C=CC(C)CCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.54964144E+01 3.71912171E-02-1.45010938E-05 2.59107830E-09-1.74138781E-13 2 -6.85622476E+03-5.18901351E+01 1.53783587E+00 5.82910640E-02 2.10427792E-06 3 -4.15523030E-08 2.01491527E-11-2.03668342E+03 2.47332731E+01 4 TS-C=CC(C)CCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.62397028E+01 3.58966630E-02-1.40915268E-05 2.52998028E-09-1.70621979E-13 2 5.38419403E+03-6.06435756E+01-1.35530479E+00 7.25849497E-02-2.44213808E-05 3 -1.98697851E-08 1.33888697E-11 1.09406429E+04 3.34209063E+01 4 C=[C]C(C)CCOO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.65074195E+01 3.59635707E-02-1.39520458E-05 2.48450223E-09-1.66579105E-13 2 4.30100008E+03-5.61593897E+01 2.76621404E+00 6.00673805E-02-8.00314866E-06 3 -2.98999897E-08 1.58363690E-11 8.87941869E+03 1.84492517E+01 4 C=CCC(C)CO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.54957511E+01 3.72152904E-02-1.45167386E-05 2.59465192E-09-1.74416321E-13 2 -7.36120891E+03-5.23927164E+01 1.39505315E+00 5.88253428E-02 1.32262034E-06 3 -4.09859638E-08 1.99836872E-11-2.50706632E+03 2.49388066E+01 4 TS-C=CCC(C)CO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.62393629E+01 3.59303809E-02-1.41132740E-05 2.53490610E-09-1.71001874E-13 2 5.39836302E+03-6.04237307E+01-9.93042028E-01 7.08400541E-02-2.12313823E-05 3 -2.24244823E-08 1.41521022E-11 1.08979974E+04 3.19708830E+01 4 C=[C]CC(C)COO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.65180629E+01 3.59929172E-02-1.39738062E-05 2.48965606E-09-1.66985620E-13 2 3.69719138E+03-5.66762852E+01 2.72200007E+00 6.01539740E-02-7.94128217E-06 3 -3.00302044E-08 1.58848655E-11 8.29788281E+03 1.82449563E+01 4 C=CCCC(C)O[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.55942315E+01 3.70855091E-02-1.44563088E-05 2.58263869E-09-1.73550822E-13 2 -8.52659797E+03-5.30784055E+01 1.08342284E+00 6.12413859E-02-4.01102916E-06 3 -3.61425002E-08 1.83876487E-11-3.63147787E+03 2.60182955E+01 4 TS-C=CCCC(C)O[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.63186556E+01 3.58123983E-02-1.40558450E-05 2.52323670E-09-1.70150486E-13 2 4.34554150E+03-6.08083458E+01-1.12920057E+00 7.21903885E-02-2.43461600E-05 3 -1.95902414E-08 1.32268588E-11 9.85784959E+03 3.24755097E+01 4 C=[C]CCC(C)OO H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.66677788E+01 3.57885934E-02-1.38775039E-05 2.47040657E-09-1.65594853E-13 2 2.75220156E+03-5.75207409E+01 2.13428831E+00 6.41933040E-02-1.64326340E-05 3 -2.25655158E-08 1.34842364E-11 7.44083796E+03 2.06509446E+01 4 END THERMO for concerted elimination reactions C=CCCO[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.14184746E+01 2.40926156E-02-9.39753237E-06 1.67975161E-09-1.12924096E-13 2 1.59112320E+03-3.12464510E+01 1.38048568E+00 4.11019940E-02-2.67308229E-06 3 -2.49459183E-08 1.27694075E-11 4.94639615E+03 2.33568101E+01 4 TS-C=CCCO[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.23715575E+01 2.23073173E-02-8.71924207E-06 1.56109541E-09-1.05083626E-13 2 1.49662088E+04-3.82766653E+01-1.64333400E-01 5.18353231E-02-2.58599293E-05 3 -4.65850422E-09 6.21620399E-12 1.87265750E+04 2.78345469E+01 4 C=CC=C H 6C 4 0 0g 300.00 5000.00 1000.00 1 7.37800716E+00 1.90666847E-02-7.34113582E-06 1.30013519E-09-8.68211100E-14 2 9.55929639E+03-1.51410996E+01-3.47295297E-01 3.60144131E-02-1.39726361E-05 3 -6.89942283E-09 5.48674584E-12 1.19448964E+04 2.59174468E+01 4 HO2 H 1O 2 0 0g 300.00 5000.00 1000.00 1 3.70680082E+00 2.84366770E-03-1.04317953E-06 1.78505580E-10-1.16273146E-14 2 1.78462144E+02 5.42076930E+00 3.78609697E+00-8.94192252E-04 1.04365148E-05 3 -1.21664222E-08 4.50982655E-12 3.22371435E+02 5.85446037E+00 4 C=CC(C)CO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.35891578E+01 3.04728422E-02-1.18712343E-05 2.11994036E-09-1.42417847E-13 2 -3.06198539E+03-4.25529381E+01 1.56563756E+00 5.05703896E-02-3.33343713E-06 3 -2.99637385E-08 1.52693393E-11 9.84877861E+02 2.29532041E+01 4 TS-C=CC(C)CO[O]# H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.44589626E+01 2.87813771E-02-1.12333588E-05 2.00895402E-09-1.35113343E-13 2 1.03479610E+04-4.92999257E+01 2.61636643E-01 6.01015521E-02-2.46952907E-05 3 -1.08038318E-08 8.95677676E-12 1.47375020E+04 2.61566937E+01 4 C=CC(C)=C H 8C 5 0 0g 300.00 5000.00 1000.00 1 9.43261520E+00 2.55949258E-02-9.88253673E-06 1.75362920E-09-1.17265875E-13 2 4.21685028E+03-2.51191661E+01-6.52203295E-01 4.79142934E-02-1.98989665E-05 3 -6.80952948E-09 6.17855247E-12 7.34672209E+03 2.84947735E+01 4 C=CC(C)C(C)O[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.58224187E+01 3.67609659E-02-1.43003262E-05 2.55109140E-09-1.71253530E-13 2 -9.07376928E+03-5.49617483E+01 1.37589378E+00 6.25130232E-02-9.25626297E-06 3 -3.02674620E-08 1.62250805E-11-4.28360354E+03 2.33684995E+01 4 TS-C=CC(C)C(C)O[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.64143778E+01 3.54465040E-02-1.38393989E-05 2.47536686E-09-1.66490902E-13 2 4.62115873E+03-5.88148369E+01 1.80324467E+00 6.14882899E-02-9.22484432E-06 3 -2.96461080E-08 1.58368168E-11 9.47859061E+03 2.04434008E+01 4 C=CC(C)=CC H 10C 6 0 0g 300.00 5000.00 1000.00 1 1.13038277E+01 3.23695923E-02-1.25393379E-05 2.23011049E-09-1.49367938E-13 2 1.99042113E+02-3.39162404E+01 8.26792452E-01 4.89635228E-02-3.27915171E-06 3 -2.68164814E-08 1.34574903E-11 3.81227022E+03 2.34886102E+01 4 C=CC(C)C(C2)O[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.82355229E+01 4.28405828E-02-1.66375518E-05 2.96450325E-09-1.98833037E-13 2 -1.51720419E+04-6.92358415E+01 5.49700035E-01 7.95429096E-02-2.67533751E-05 3 -1.97356244E-08 1.35150963E-11-9.56100380E+03 2.53939892E+01 4 TS-C=CC(C)C(C2)O[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.86128741E+01 4.18087824E-02-1.63078201E-05 2.91478016E-09-1.95938914E-13 2 -1.10263091E+03-6.95740700E+01 2.60754959E+00 6.86981666E-02-6.71893780E-06 3 -3.66112901E-08 1.87714637E-11 4.32143432E+03 1.77025482E+01 4 C=CC(C)=CC2 H 12C 7 0 0g 300.00 5000.00 1000.00 1 1.34643624E+01 3.87561970E-02-1.50145416E-05 2.67043133E-09-1.78863488E-13 2 -4.05345787E+03-4.31372137E+01 1.54588474E+00 5.61033009E-02-9.64458243E-08 3 -3.46963250E-08 1.67659927E-11 1.47099553E+02 2.25767446E+01 4 C2C=CCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.55390134E+01 3.71452928E-02-1.44809507E-05 2.58713717E-09-1.73855134E-13 2 -9.86122118E+03-5.24333906E+01 1.46336419E+00 6.02205093E-02-3.68716184E-06 3 -3.52771940E-08 1.78227643E-11-5.07934352E+03 2.44179963E+01 4 TS-C2C=CCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.61722387E+01 3.58055937E-02-1.40138476E-05 2.51076848E-09-1.69071431E-13 2 4.24110067E+03-5.64633238E+01 1.82290865E+00 5.92304116E-02-3.02684204E-06 3 -3.56787150E-08 1.78834920E-11 9.12750876E+03 2.19266956E+01 4 C2C=CC=C H 10C 6 0 0g 300.00 5000.00 1000.00 1 1.10855413E+01 3.26843642E-02-1.26907951E-05 2.26070505E-09-1.51592251E-13 2 3.77818731E+02-3.28991217E+01 1.39948269E+00 4.38803456E-02 8.53849824E-06 3 -3.78620335E-08 1.71687173E-11 3.93504891E+03 2.12181817E+01 4 C2C=CCC(C)O[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.76292186E+01 4.36696862E-02-1.70283807E-05 3.04260836E-09-2.04474642E-13 2 -1.52003634E+04-6.31136790E+01 2.33707017E+00 6.62125820E-02 1.83328302E-06 3 -4.50373697E-08 2.16752447E-11-9.85212199E+03 2.10686669E+01 4 TS-C2C=CCC(C)O[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.82435819E+01 4.23181054E-02-1.65490152E-05 2.96312575E-09-1.99438291E-13 2 -8.87560746E+02-6.62996104E+01 2.56846512E+00 6.58238811E-02 1.32040316E-06 3 -4.44594218E-08 2.14353530E-11 4.57763704E+03 1.99035560E+01 4 C2C=CC=CC H 12C 7 0 0g 300.00 5000.00 1000.00 1 1.31691998E+01 3.91822619E-02-1.52195270E-05 2.71182715E-09-1.81872251E-13 2 -4.68325472E+03-4.22909730E+01 1.72532011E+00 5.27237271E-02 8.43537506E-06 3 -4.27610062E-08 1.94616791E-11-4.80773003E+02 2.16081994E+01 4 C2C=CC(C)CO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.75593734E+01 4.37442970E-02-1.70597885E-05 3.04850389E-09-2.04884306E-13 2 -1.36307569E+04-6.18600220E+01 2.80784500E+00 6.32878349E-02 7.89595902E-06 3 -5.04409429E-08 2.34492632E-11-8.35744482E+03 1.98995948E+01 4 TS-C2C=CC(C)CO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.84992680E+01 4.19898174E-02-1.63978666E-05 2.93326088E-09-1.97294719E-13 2 1.24298008E+03-6.90425874E+01 1.90017027E+00 7.13850333E-02-1.11745279E-05 3 -3.30141909E-08 1.76435364E-11 6.79340063E+03 2.11009608E+01 4 C2C=CC(C)=C H 12C 7 0 0g 300.00 5000.00 1000.00 1 1.32931287E+01 3.89903896E-02-1.51251259E-05 2.69256819E-09-1.80464728E-13 2 -3.80669477E+03-4.48246434E+01 4.65778539E-01 6.04456102E-02-7.72966081E-06 3 -2.83018704E-08 1.47135147E-11 5.72950585E+02 2.52089429E+01 4 cis-CC=CCC(C)O[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.53731672E+01 3.73788743E-02-1.45919144E-05 2.60936385E-09-1.75461404E-13 2 -8.73634977E+03-5.05137281E+01 2.52939373E+00 5.42811510E-02 7.59469508E-06 3 -4.45301903E-08 2.06438664E-11-4.14360667E+03 2.06902988E+01 4 TS-cis-CC=CCC(C)O[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.63101207E+01 3.56269815E-02-1.39314294E-05 2.49447579E-09-1.67902061E-13 2 4.85799030E+03-5.73877953E+01 1.23162647E+00 6.35359359E-02-1.25131730E-05 3 -2.69811218E-08 1.49844860E-11 9.82297263E+03 2.41601525E+01 4 CC=CC=CC H 10C 6 0 0g 300.00 5000.00 1000.00 1 1.13379588E+01 3.23645491E-02-1.25443826E-05 2.23186349E-09-1.49525907E-13 2 -4.44350378E+02-3.38142421E+01 1.07237084E+00 4.77377419E-02-7.73954322E-07 3 -2.90474603E-08 1.41891201E-11 3.14278809E+03 2.26567919E+01 4 trans-CC=CCC(C)O[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.55404607E+01 3.71732324E-02-1.44993893E-05 2.59134425E-09-1.74180742E-13 2 -9.85657473E+03-5.27287585E+01 2.13038829E+00 5.67186812E-02 3.22007556E-06 3 -4.12548731E-08 1.97430449E-11-5.17272904E+03 2.11055775E+01 4 TS-trans-CC=CCC(C)O[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.61649978E+01 3.58417489E-02-1.40355037E-05 2.51555267E-09-1.69435947E-13 2 3.79006161E+03-5.67143335E+01 2.47022076E+00 5.57852438E-02 3.78721789E-06 3 -4.15765287E-08 1.97769469E-11 8.58075535E+03 1.87115796E+01 4 CC=CC=CC H 10C 6 0 0g 300.00 5000.00 1000.00 1 1.10845164E+01 3.27167779E-02-1.27115297E-05 2.26538908E-09-1.51953049E-13 2 -3.90104423E+02-3.30979725E+01 1.91422875E+00 4.11792610E-02 1.38445271E-05 3 -4.24179326E-08 1.86199143E-11 3.09222220E+03 1.86837862E+01 4 C=CCCCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.33147955E+01 3.08284853E-02-1.20361191E-05 2.15268447E-09-1.44776914E-13 2 -2.32987496E+03-4.07021892E+01 1.38083279E+00 4.85895671E-02 3.27830601E-06 3 -3.69884818E-08 1.77939060E-11 1.79510250E+03 2.48534279E+01 4 TS-C=CCCCO[O] H 9C 5O 2 0g 300.00 5000.00 1000.00 1 1.43592977E+01 2.89552908E-02-1.13228237E-05 2.02765952E-09-1.36502113E-13 2 1.28905938E+04-4.76027980E+01-9.97124549E-02 5.97650695E-02-2.13964911E-05 3 -1.51134614E-08 1.06672305E-11 1.74068152E+04 2.94919635E+01 4 C=CCC=C H 8C 5 0 0g 300.00 5000.00 1000.00 1 9.35328904E+00 2.57295448E-02-9.95144580E-06 1.76802431E-09-1.18334845E-13 2 7.75664522E+03-2.37856279E+01-5.22050039E-01 4.48171368E-02-1.07249714E-05 3 -1.66120760E-08 9.77459455E-12 1.09463185E+04 2.93641144E+01 4 C=CC(C)CCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.54963943E+01 3.71911934E-02-1.45010733E-05 2.59107326E-09-1.74138376E-13 2 -6.85621323E+03-5.18902482E+01 1.53784858E+00 5.82908259E-02 2.10495999E-06 3 -4.15531241E-08 2.01494899E-11-2.03668122E+03 2.47330050E+01 4 TS-C=CC(C)CCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.64920572E+01 3.53628703E-02-1.38052240E-05 2.46918203E-09-1.66075793E-13 2 8.53082244E+03-5.94615488E+01-3.82479564E-01 7.14198973E-02-2.62125463E-05 3 -1.65633573E-08 1.20180243E-11 1.38096004E+04 3.05192300E+01 4 C=CC(C)C=C H 10C 6 0 0g 300.00 5000.00 1000.00 1 1.15362895E+01 3.20913492E-02-1.24160169E-05 2.20632757E-09-1.47689250E-13 2 3.32828784E+03-3.56170710E+01-1.97292694E-01 5.38369703E-02-1.08220274E-05 3 -2.19519143E-08 1.23436033E-11 7.17890591E+03 2.77988689E+01 4 C=CC(C2)CCO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.78742543E+01 4.33103836E-02-1.68552538E-05 3.00768765E-09-2.01940818E-13 2 -1.17645260E+04-6.51513188E+01 1.00385397E+00 7.36399139E-02-1.20253911E-05 3 -3.39631998E-08 1.83937856E-11-6.17395610E+03 2.62811566E+01 4 TS-C=CC(C2)CCO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.89106295E+01 4.14509096E-02-1.61489510E-05 2.88411852E-09-1.93773840E-13 2 2.80017957E+03-7.23754548E+01-3.94784108E-01 8.42573451E-02-3.54676825E-05 3 -1.32250056E-08 1.16475676E-11 8.77310836E+03 3.02105160E+01 4 C=CC(C2)C=C H 12C 7 0 0g 300.00 5000.00 1000.00 1 1.38475988E+01 3.82822946E-02-1.48007846E-05 2.62874846E-09-1.75898917E-13 2 -1.56132080E+03-4.89490647E+01-1.00695278E+00 7.01033143E-02-2.64010958E-05 3 -1.32189012E-08 1.02315078E-11 3.10619562E+03 3.02939653E+01 4 C=CCC(C)CO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.54957732E+01 3.72152526E-02-1.45167194E-05 2.59464797E-09-1.74416030E-13 2 -7.36121067E+03-5.23927508E+01 1.39506451E+00 5.88254401E-02 1.32233051E-06 3 -4.09857039E-08 1.99836085E-11-2.50707195E+03 2.49387979E+01 4 TS-C=CCC(C)CO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.64699088E+01 3.54080604E-02-1.38287358E-05 2.47405924E-09-1.66433946E-13 2 8.23803396E+03-5.84051690E+01 5.17255563E-01 6.71543160E-02-1.85457187E-05 3 -2.27330989E-08 1.38909527E-11 1.33557851E+04 2.72628614E+01 4 C=CCC(C)=C H 10C 6 0 0g 300.00 5000.00 1000.00 1 1.14358944E+01 3.22421422E-02-1.24894787E-05 2.22124446E-09-1.48776522E-13 2 2.03019161E+03-3.50196124E+01-5.99280292E-01 5.55766721E-02-1.43126933E-05 3 -1.86428082E-08 1.11767669E-11 5.93638171E+03 2.97924285E+01 4 C=CC(C)C(C)CO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.76278694E+01 4.36011148E-02-1.69845831E-05 3.03280872E-09-2.03726725E-13 2 -1.11866824E+04-6.35685981E+01 1.53489834E+00 6.84722121E-02 2.17200193E-07 3 -4.55826054E-08 2.23456308E-11-5.64840717E+03 2.46585565E+01 4 TS-C=CC(C)C(C)CO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.85640751E+01 4.18442493E-02-1.63204378E-05 2.91703260E-09-1.96095699E-13 2 4.24653818E+03-7.00560512E+01 1.25164259E-01 7.90206704E-02-2.34715170E-05 3 -2.42530810E-08 1.53014885E-11 1.01455034E+04 2.88627647E+01 4 C=CC(C)C(C)=C H 12C 7 0 0g 300.00 5000.00 1000.00 1 1.36144958E+01 3.85931082E-02-1.49459506E-05 2.65763048E-09-1.77979926E-13 2 -1.92571139E+03-4.57644823E+01-2.44474687E-01 6.44261307E-02-1.40735247E-05 3 -2.42992499E-08 1.38577880E-11 2.63371936E+03 2.91482709E+01 4 C2C=CCCCO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.72652417E+01 4.41242895E-02-1.72356818E-05 3.08340166E-09-2.07397013E-13 2 -1.24890518E+04-5.99970172E+01 2.55210338E+00 6.16088230E-02 1.38949263E-05 3 -5.68824861E-08 2.57678806E-11-7.12873289E+03 2.20466766E+01 4 TS-C2C=CCCCO[O] H 13C 7O 2 0g 300.00 5000.00 1000.00 1 1.83073555E+01 4.22444494E-02-1.65175246E-05 2.95723537E-09-1.99032770E-13 2 2.56005847E+03-6.61964681E+01 1.04004056E+00 7.28735844E-02-1.08554714E-05 3 -3.50198008E-08 1.86663093E-11 8.31744061E+03 2.75294245E+01 4 C2C=CCC=C H 12C 7 0 0g 300.00 5000.00 1000.00 1 1.33120736E+01 3.90192888E-02-1.51490948E-05 2.69845281E-09-1.80938002E-13 2 -1.98751388E+03-4.37667959E+01 6.79280984E-01 5.77306960E-02 6.98530619E-08 3 -3.66477969E-08 1.77916481E-11 2.43357610E+03 2.57688374E+01 4 cis-CC=CCCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.51738425E+01 3.76084347E-02-1.46934586E-05 2.62908486E-09-1.76865497E-13 2 -6.76109725E+03-4.93276189E+01 1.85396356E+00 5.47296434E-02 1.00708719E-05 3 -4.85571783E-08 2.23686611E-11-1.99497205E+03 2.45742506E+01 4 TS-cis-CC=CCCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.62165933E+01 3.57360405E-02-1.39802721E-05 2.50405630E-09-1.68589424E-13 2 8.38723193E+03-5.61144817E+01 3.57485265E-01 6.59586632E-02-1.46766379E-05 3 -2.66386650E-08 1.52325651E-11 1.35476373E+04 2.93959397E+01 4 CC=CCC=C H 10C 6 0 0g 300.00 5000.00 1000.00 1 1.12140461E+01 3.25087465E-02-1.26087140E-05 2.24443844E-09-1.50425589E-13 2 3.56051777E+03-3.33024111E+01-5.34390309E-02 5.09876588E-02-3.99231602E-06 3 -2.81293109E-08 1.43329093E-11 7.39238946E+03 2.82223724E+01 4 trans-CC=CCCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.51745109E+01 3.76369405E-02-1.47121078E-05 2.63333149E-09-1.77193973E-13 2 -7.44851508E+03-4.97482286E+01 2.44671184E+00 5.15793997E-02 1.63316063E-05 3 -5.39978177E-08 2.41206603E-11-2.76759744E+03 2.14794861E+01 4 TS-trans-CC=CCCCO[O] H 11C 6O 2 0g 300.00 5000.00 1000.00 1 1.62194849E+01 3.57602165E-02-1.39966537E-05 2.50782739E-09-1.68882624E-13 2 7.77423212E+03-5.66411230E+01 9.47232247E-01 6.28198347E-02-8.41728085E-06 3 -3.20992511E-08 1.69972429E-11 1.28503434E+04 2.62206483E+01 4 CC=CCC=C H 10C 6 0 0g 300.00 5000.00 1000.00 1 1.12106395E+01 3.25410499E-02-1.26288464E-05 2.24895157E-09-1.50772089E-13 2 2.85030330E+03-3.35383614E+01 5.42073259E-01 4.77954380E-02 2.36717847E-06 3 -3.36612732E-08 1.61151687E-11 6.59643896E+03 2.52836335E+01 4 C=CCO[O] H 5C 3O 2 0g 300.00 5000.00 1000.00 1 9.51436741E+00 1.73781657E-02-6.77094399E-06 1.20940528E-09-8.12659599E-14 2 5.76880764E+03-2.17802207E+01 1.43990825E+00 3.33653322E-02-8.28333654E-06 3 -1.30656102E-08 7.75912742E-12 8.34264324E+03 2.15492523E+01 4 TS-C=CCO[O] H 5C 3O 2 0g 300.00 5000.00 1000.00 1 1.05869541E+01 1.55296273E-02-6.07888041E-06 1.08943049E-09-7.33839417E-14 2 2.61469955E+04-2.85733005E+01 5.84670716E-01 4.36641996E-02-3.44020478E-05 3 1.20730096E-08-9.01061414E-13 2.89317702E+04 2.30796346E+01 4 C=C=C H 4C 3 0 0g 300.00 5000.00 1000.00 1 5.64300499E+00 1.22317978E-02-4.67540330E-06 8.23531307E-10-5.47691492E-14 2 2.00884845E+04-5.97576697E+00 4.71191363E-01 2.74331156E-02-2.12105502E-05 3 8.21255120E-09-9.60378711E-13 2.14986090E+04 2.05716212E+01 4 C=CC(C)O[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.17604941E+01 2.36660270E-02-9.20304334E-06 1.64147541E-09-1.10181559E-13 2 -1.56048006E+02-3.41635112E+01 1.11013609E+00 4.61114709E-02-1.58399595E-05 3 -1.18946111E-08 8.22059932E-12 3.18605211E+03 2.26900856E+01 4 TS-C=CC(C)O[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.24660293E+01 2.22841337E-02-8.72470373E-06 1.56358973E-09-1.05313645E-13 2 1.96870129E+04-3.74437863E+01 1.74381389E+00 4.60470028E-02-1.98641701E-05 3 -6.50239373E-09 6.01127777E-12 2.30185443E+04 1.95703283E+01 4 C=C=CC H 6C 4 0 0g 300.00 5000.00 1000.00 1 7.38757405E+00 1.91385978E-02-7.38746919E-06 1.31038127E-09-8.75928294E-14 2 1.57541745E+04-1.34484241E+01 8.54129374E-01 3.31627145E-02-1.30059169E-05 3 -4.79287969E-09 4.10663388E-12 1.78238858E+04 2.14402702E+01 4 cis-CC=CCO[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.13907514E+01 2.41347444E-02-9.41731717E-06 1.68361832E-09-1.13196696E-13 2 1.40430082E+03-3.05362832E+01 1.84369865E+00 3.99835174E-02-2.50169973E-06 3 -2.37393776E-08 1.20440600E-11 4.62961089E+03 2.15211584E+01 4 TS-cis-CC=CCO[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.24823389E+01 2.22866572E-02-8.73014185E-06 1.56508576E-09-1.05438277E-13 2 2.11233356E+04-3.75679366E+01 1.70218042E+00 4.66763469E-02-2.16233703E-05 3 -4.61421972E-09 5.30884686E-12 2.44527633E+04 1.96431564E+01 4 CC=C=C H 6C 4 0 0g 300.00 5000.00 1000.00 1 7.38780551E+00 1.91384569E-02-7.38743480E-06 1.31037769E-09-8.75927113E-14 2 1.64438098E+04-1.41433536E+01 8.53256017E-01 3.31675755E-02-1.30148262E-05 3 -4.78555237E-09 4.10434861E-12 1.85137304E+04 2.07505700E+01 4 trans-CC=CCO[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.14030835E+01 2.41463043E-02-9.42778410E-06 1.68620876E-09-1.13404604E-13 2 4.89047181E+02-3.08581768E+01 2.44664316E+00 3.68400328E-02 3.73032772E-06 3 -2.91717976E-08 1.38010805E-11 3.62764305E+03 1.85255081E+01 4 TS-trans-CC=CCO[O] H 7C 4O 2 0g 300.00 5000.00 1000.00 1 1.24800834E+01 2.22784270E-02-8.72433565E-06 1.56374085E-09-1.05333700E-13 2 2.10811321E+04-3.74712253E+01 1.68909731E+00 4.64817725E-02-2.08405113E-05 3 -5.58765038E-09 5.70155007E-12 2.44200576E+04 1.98383796E+01 4 CC=C=C H 6C 4 0 0g 300.00 5000.00 1000.00 1 7.38780925E+00 1.91384517E-02-7.38743231E-06 1.31037719E-09-8.75926752E-14 2 1.58348478E+04-1.41433717E+01 8.53253936E-01 3.31676060E-02-1.30148934E-05 3 -4.78549651E-09 4.10433206E-12 1.79047688E+04 2.07505766E+01 4 END