THERMO 298.000 1000.000 5000.000 NE NE 1 G 200.000 6000.000 1000.000 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -7.45375000E+02 3.35532270E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45374980E+02 3.35532270E+00 4 C(S) C 1 G 200.000 5000.000 12.010 1 1.45569240E+00 1.71706380E-03-6.97584100E-07 1.35283160E-10-9.67649050E-15 2 -6.95128040E+02-8.52568420E+00-3.10872070E-01 4.40353690E-03 1.90394120E-06 3 -6.38546970E-09 2.98964250E-12-1.08650790E+02 1.11382950E+00 4 O O 1 G 200.000 6000.000 1000.000 1 2.54363697E+00-2.73162486E-05-4.19029520E-09 4.95481845E-12-4.79553694E-16 2 2.92260120E+04 4.92229457E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3 -6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 4 O2 O 2 G 200.000 6000.000 1000.000 1 3.66096065E+00 6.56365811E-04-1.41149627E-07 2.05797935E-11-1.29913436E-15 2 -1.21597718E+03 3.41536279E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3 -9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 4 H H 1 G 200.000 6000.000 1000.000 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 2.54736600E+04-4.46682850E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 2.54736600E+04-4.46682850E-01 4 H2 H 2 G 200.000 3500.000 1000.000 1 3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2 -9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3 2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 4 OH O 1H 1 G 200.000 6000.000 1000.000 1 2.83853033E+00 1.10741289E-03-2.94000209E-07 4.20698729E-11-2.42289890E-15 2 3.69780808E+03 5.84494652E+00 3.99198424E+00-2.40106655E-03 4.61664033E-06 3 -3.87916306E-09 1.36319502E-12 3.36889836E+03-1.03998477E-01 4 H2O H 2O 1 G 298.000 5000.000 1000.000 1 2.67703890E+00 2.97318160E-03-7.73768890E-07 9.44335140E-11-4.26899910E-15 2 -2.98858940E+04 6.88255000E+00 4.19863520E+00-2.03640170E-03 6.52034160E-06 3 -5.48792690E-09 1.77196800E-12-3.02937260E+04-8.49009010E-01 4 HO2 H 1O 2 G 200.000 5000.000 1000.000 1 4.17228741E+00 1.88117627E-03-3.46277286E-07 1.94657549E-11 1.76256905E-16 2 3.10206839E+01 2.95767672E+00 4.30179807E+00-4.74912097E-03 2.11582905E-05 3 -2.42763914E-08 9.29225225E-12 2.64018485E+02 3.71666220E+00 4 H2O2 H 2O 2 G 200.000 6000.000 1000.000 1 4.57977305E+00 4.05326003E-03-1.29844730E-06 1.98211400E-10-1.13968792E-14 2 -1.80071775E+04 6.64970694E-01 4.31515149E+00-8.47390622E-04 1.76404323E-05 3 -2.26762944E-08 9.08950158E-12-1.77067437E+04 3.27373319E+00 4 C C 1 G 200.000 3500.000 1000.000 1 2.49266888E+00 4.79889284E-05-7.24335020E-08 3.74291029E-11-4.87277893E-15 2 8.54512953E+04 4.80150373E+00 2.55423955E+00-3.21537724E-04 7.33792245E-07 3 -7.32234889E-10 2.66521446E-13 8.54438832E+04 4.53130848E+00 4 CH C 1H 1 G 200.000 3500.000 1000.000 1 2.87846473E+00 9.70913681E-04 1.44445655E-07-1.30687849E-10 1.76079383E-14 2 7.10124364E+04 5.48497999E+00 3.48981665E+00 3.23835541E-04-1.68899065E-06 3 3.16217327E-09-1.40609067E-12 7.07972934E+04 2.08401108E+00 4 CH2 C 1H 2 G 200.000 3500.000 1000.000 1 2.87410113E+00 3.65639292E-03-1.40894597E-06 2.60179549E-10-1.87727567E-14 2 4.62636040E+04 6.17119324E+00 3.76267867E+00 9.68872143E-04 2.79489841E-06 3 -3.85091153E-09 1.68741719E-12 4.60040401E+04 1.56253185E+00 4 CH2* C 1H 2 G 200.000 3500.000 1000.000 1 2.29203842E+00 4.65588637E-03-2.01191947E-06 4.17906000E-10-3.39716365E-14 2 5.09259997E+04 8.62650169E+00 4.19860411E+00-2.36661419E-03 8.23296220E-06 3 -6.68815981E-09 1.94314737E-12 5.04968163E+04-7.69118967E-01 4 CH3 C 1H 3 G 200.000 6000.000 1000.000 1 2.97812060E+00 5.79785200E-03-1.97558000E-06 3.07297900E-10-1.79174160E-14 2 1.65095130E+04 4.72247990E+00 3.65717970E+00 2.12659790E-03 5.45838830E-06 3 -6.61810030E-09 2.46570740E-12 1.64227160E+04 1.67353540E+00 4 CH4 C 1H 4 G 200.000 6000.000 1000.000 1 1.91178600E+00 9.60267960E-03-3.38387841E-06 5.38797240E-10-3.19306807E-14 2 -1.00992136E+04 8.48241861E+00 5.14825732E+00-1.37002410E-02 4.93749414E-05 3 -4.91952339E-08 1.70097299E-11-1.02453222E+04-4.63322726E+00 4 CO C 1O 1 G 200.000 6000.000 1000.000 1 3.04848590E+00 1.35172810E-03-4.85794050E-07 7.88536440E-11-4.69807460E-15 2 -1.42661170E+04 6.01709770E+00 3.57953350E+00-6.10353690E-04 1.01681430E-06 3 9.07005860E-10-9.04424490E-13-1.43440860E+04 3.50840930E+00 4 CO2 C 1O 2 G 200.000 6000.000 1000.000 1 4.63651110E+00 2.74145690E-03-9.95897590E-07 1.60386660E-10-9.16198570E-15 2 -4.90249040E+04-1.93489550E+00 2.35681300E+00 8.98412990E-03-7.12206320E-06 3 2.45730080E-09-1.42885480E-13-4.83719710E+04 9.90090350E+00 4 HCO C 1H 1O 1 G 200.000 6000.000 1000.000 1 3.92001542E+00 2.52279324E-03-6.71004164E-07 1.05615948E-10-7.43798261E-15 2 3.65342928E+03 3.58077056E+00 4.23754610E+00-3.32075257E-03 1.40030264E-05 3 -1.34239995E-08 4.37416208E-12 3.87241185E+03 3.30834869E+00 4 CH2O H 2C 1O 1 G 200.000 3500.000 1000.000 1 1.76069008E+00 9.20000082E-03-4.42258813E-06 1.00641212E-09-8.83855640E-14 2 -1.39958323E+04 1.36563230E+01 4.79372315E+00-9.90833369E-03 3.73220008E-05 3 -3.79285261E-08 1.31772652E-11-1.43089567E+04 6.02812900E-01 4 CH2OH C 1H 3O 1 G 200.000 3500.000 1000.000 1 3.69266569E+00 8.64576797E-03-3.75101120E-06 7.87234636E-10-6.48554201E-14 2 -3.24250627E+03 5.81043215E+00 3.86388918E+00 5.59672304E-03 5.93271791E-06 3 -1.04532012E-08 4.36967278E-12-3.19391367E+03 5.47302243E+00 4 CH3O C 1H 3O 1 G 300.000 3000.000 1000.000 1 3.77079900E+00 7.87149700E-03-2.65638400E-06 3.94443100E-10-2.11261600E-14 2 1.27832520E+02 2.92957500E+00 2.10620400E+00 7.21659500E-03 5.33847200E-06 3 -7.37763600E-09 2.07561000E-12 9.78601100E+02 1.31521770E+01 4 CH3OH C 1H 4O 1 G 200.000 3500.000 1000.000 1 1.78970791E+00 1.40938292E-02-6.36500835E-06 1.38171085E-09-1.17060220E-13 2 -2.53748747E+04 1.45023623E+01 5.71539582E+00-1.52309129E-02 6.52441155E-05 3 -7.10806889E-08 2.61352698E-11-2.56427656E+04-1.50409823E+00 4 C2H C 2H 1 G 200.000 3500.000 1000.000 1 3.16780652E+00 4.75221902E-03-1.83787077E-06 3.04190252E-10-1.77232770E-14 2 6.71210650E+04 6.63589475E+00 2.88965733E+00 1.34099611E-02-2.84769501E-05 3 2.94791045E-08-1.09331511E-11 6.68393932E+04 6.22296438E+00 4 C2H2 C 2H 2 G 200.000 3500.000 1000.000 1 4.14756964E+00 5.96166664E-03-2.37294852E-06 4.67412171E-10-3.61235213E-14 2 2.59359992E+04-1.23028121E+00 8.08681094E-01 2.33615629E-02-3.55171815E-05 3 2.80152437E-08-8.50072974E-12 2.64289807E+04 1.39397051E+01 4 C2H3 C 2H 3 G 200.000 3500.000 1000.000 1 3.01672400E+00 1.03302292E-02-4.68082349E-06 1.01763288E-09-8.62607041E-14 2 3.46128739E+04 7.78732378E+00 3.21246645E+00 1.51479162E-03 2.59209412E-05 3 -3.57657847E-08 1.47150873E-11 3.48598468E+04 8.51054025E+00 4 C2H4 C 2H 4 G 200.000 3500.000 1000.000 1 2.03611116E+00 1.46454151E-02-6.71077915E-06 1.47222923E-09-1.25706061E-13 2 4.93988614E+03 1.03053693E+01 3.95920148E+00-7.57052247E-03 5.70990292E-05 3 -6.91588753E-08 2.69884373E-11 5.08977593E+03 4.09733096E+00 4 C2H5 C 2H 5 G 200.000 3500.000 1000.000 1 1.95465642E+00 1.73972722E-02-7.98206668E-06 1.75217689E-09-1.49641576E-13 2 1.28575200E+04 1.34624343E+01 4.30646568E+00-4.18658892E-03 4.97142807E-05 3 -5.99126606E-08 2.30509004E-11 1.28416265E+04 4.70720924E+00 4 C2H6 C 2H 6 G 200.000 3500.000 1000.000 1 1.07188150E+00 2.16852677E-02-1.00256067E-05 2.21412001E-09-1.90002890E-13 2 -1.14263932E+04 1.51156107E+01 4.29142492E+00-5.50154270E-03 5.99438288E-05 3 -7.08466285E-08 2.68685771E-11-1.15222055E+04 2.66682316E+00 4 CH2CO C 2H 2O 1 G 200.000 3500.000 1000.000 1 4.51129732E+00 9.00359745E-03-4.16939635E-06 9.23345882E-10-7.94838201E-14 2 -7.55105311E+03 6.32247205E-01 2.13583630E+00 1.81188721E-02-1.73947474E-05 3 9.34397568E-09-2.01457615E-12-7.04291804E+03 1.22156480E+01 4 HCCO H 1C 2O 1 G 300.000 4000.000 1000.000 1 5.62820580E+00 4.08534010E-03-1.59345470E-06 2.86260520E-10-1.94078320E-14 2 1.93272150E+04-3.93025950E+00 2.25172140E+00 1.76550210E-02-2.37291010E-05 3 1.72757590E-08-5.06648110E-12 2.00594490E+04 1.24904170E+01 4 HCCOH C 2O 1H 2 G 300.000 5000.000 1000.000 1 5.92382910E+00 6.79236000E-03-2.56585640E-06 4.49878410E-10-2.99401010E-14 2 7.26462600E+03-7.60177420E+00 1.24237330E+00 3.10722010E-02-5.08668640E-05 3 4.31371310E-08-1.40145940E-11 8.03161430E+03 1.38743190E+01 4 N2 N 2 G 300.000 5000.000 1520.000 1 3.03294817E+00 1.18178128E-03-3.42137760E-07 4.40488657E-11-2.09260578E-15 2 -9.30475706E+02 5.46831697E+00 3.25725856E+00 6.04401868E-04 2.12507043E-07 3 -1.92829642E-10 3.60729081E-14-9.99528754E+02 4.28816488E+00 4 AR AR 1 G 300.000 5000.000 1000.000 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -7.45375000E+02 4.36600000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45375000E+02 4.36600000E+00 4 C4H C 4H 1 G 300.000 3000.000 1000.000 1 7.76975930E+00 4.98299760E-03-1.76285460E-06 2.81442840E-10-1.66898690E-14 2 9.43459000E+04-1.41652740E+01 1.31862950E+00 3.85829560E-02-7.13856230E-05 3 6.53563590E-08-2.26176660E-11 9.54561060E+04 1.55675830E+01 4 C4H2 C 4H 2 G 300.000 3000.000 1000.000 1 8.66377080E+00 6.72471890E-03-2.35933970E-06 3.75063800E-10-2.22309400E-14 2 5.32522750E+04-2.10935030E+01-3.92010300E-01 5.19375650E-02-9.17373400E-05 3 8.04719860E-08-2.68982180E-11 5.48452660E+04 2.09577940E+01 4 C6H2 C 6H 2 G 300.000 3000.000 1000.000 1 1.32262810E+01 7.39043020E-03-2.27153810E-06 2.58752170E-10-5.53567410E-15 2 8.05652580E+04-4.12011760E+01-1.59326240E+00 8.05301450E-02-1.48006490E-04 3 1.33000310E-07-4.53323130E-11 8.32732270E+04 2.79808730E+01 4 C6H C 6H 1 G 300.000 3000.000 1000.000 1 1.23700550E+01 5.21776990E-03-1.68850090E-06 2.58071490E-10-1.54728510E-14 2 1.21587390E+05-3.49527970E+01-2.56302990E-01 6.37938270E-02-1.14401180E-04 3 1.01367440E-07-3.43618550E-11 1.24088550E+05 2.49307500E+01 4 C2O C 2O 1 G 300.000 5000.000 1000.000 1 4.84980900E+00 2.94758500E-03-1.09072900E-06 1.79256200E-10-1.11575800E-14 2 3.28205500E+04-6.45322600E-01 3.36885100E+00 8.24180300E-03-8.76514500E-06 3 5.56926200E-09-1.54000900E-12 3.31708100E+04 6.71331400E+00 4 C3H2 C 3H 2 G 300.000 5000.000 1000.000 1 6.53085300E+00 5.87031600E-03-1.72077700E-06 2.12749800E-10-8.29191000E-15 2 5.11521400E+04-1.12272800E+01 2.69107700E+00 1.48036600E-02-3.25055100E-06 3 -8.64436300E-09 5.28487800E-12 5.21907200E+04 8.75739100E+00 4 ! C3H3 82489C 3H 3 G 0300.00 4000.00 1000.00 1 !MIL/KLI03 ! 0.08831047E+02 0.04357195E-01-0.04109067E-05-0.02368723E-08 0.04376520E-12 2 !Only enthalpy changed to 84.3 kcal/mol ! 3.91083189E+04-0.02257436E+03 0.04754200E+02 0.01108028E+00 0.02793323E-05 3 ! -0.05479212E-07 0.01949629E-10 4.05229489E+04-0.02097137E+01 4 C3H3 C 3H 3 G 300.000 4000.000 1000.000 1 8.83104700E+00 4.35719500E-03-4.10906700E-07-2.36872300E-10 4.37652000E-14 2 3.99638800E+04-2.25743600E+01 4.75420000E+00 1.10802800E-02 2.79332300E-07 3 -5.47921200E-09 1.94962900E-12 4.13785100E+04-2.09713700E-01 4 aC3H4 C 3H 4 G 200.000 6000.000 1000.000 1 6.31687220E+00 1.11337280E-02-3.96293780E-06 6.35642380E-10-3.78755400E-14 2 2.01174950E+04-1.09957660E+01 2.61304450E+00 1.21225750E-02 1.85398800E-05 3 -3.45251490E-08 1.53350790E-11 2.15415670E+04 1.02261390E+01 4 pC3H4 H 4C 3 G 200.000 6000.000 1000.000 1 6.02524000E+00 1.13365420E-02-4.02233910E-06 6.43760630E-10-3.82996350E-14 2 1.96209420E+04-8.60437850E+00 2.68038690E+00 1.57996510E-02 2.50705960E-06 3 -1.36576230E-08 6.61542850E-12 2.08023740E+04 9.87693510E+00 4 cC3H4 C 3H 4 G 300.000 5000.000 1000.000 1 6.69999310E+00 1.03573720E-02-3.45511670E-06 5.06529490E-10-2.66822760E-14 2 3.01990510E+04-1.33787700E+01-2.46210470E-02 2.31972150E-02-1.84743570E-06 3 -1.59275930E-08 8.68461550E-12 3.23341370E+04 2.27297620E+01 4 H2C4O H 2C 4O 1 G 300.000 4000.000 1000.000 1 1.02688800E+01 4.89616400E-03-4.88508100E-07-2.70856600E-10 5.10701300E-14 2 2.34690300E+04-2.81598500E+01 4.81097100E+00 1.31399900E-02 9.86507300E-07 3 -6.12072000E-09 1.64000300E-12 2.54580300E+04 2.11342400E+00 4 C4H4 C 4H 4 G 300.000 3000.000 1000.000 1 6.65070920E+00 1.61294340E-02-7.19388750E-06 1.49817870E-09-1.18641100E-13 2 3.11959920E+04-9.79521180E+00-1.91524790E+00 5.27508780E-02-7.16559440E-05 3 5.50724230E-08-1.72862280E-11 3.29785040E+04 3.14199830E+01 4 n-C4H3 C 4H 3 G 300.000 3000.000 1000.000 1 5.43282790E+00 1.68609810E-02-9.43131090E-06 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3.67780749E-09-2.70436599E-13 2 1.16815744E+04-3.79105370E+01-3.41842065E+00 6.75371586E-02-5.32054745E-05 3 2.15408360E-08-3.59198280E-12 1.55427060E+04 2.71990800E+01 4 S-C9H8 C 9H 8 G 300.000 5000.000 1393.000 1 2.15519884E+01 2.29031957E-02-8.98086729E-06 1.59211531E-09-1.01417719E-13 2 8.87505655E+03-1.09766999E+02-4.79243970E+00 9.32294472E-02-8.19445467E-05 3 3.62276294E-08-6.38488901E-12 1.70698461E+04 2.84803928E+01 4 N-C9H9 C 9H 9 G 300.000 5000.000 1434.000 1 7.96940563E+00 3.45849833E-02-1.72939186E-05 3.78664584E-09-2.78315581E-13 2 3.41101013E+04-2.83678686E+01-5.01545928E+00 7.00950564E-02-5.54128716E-05 3 2.24934448E-08-3.75783328E-12 3.81322314E+04 3.95713949E+01 4 S-C9H9 C 9H 9 G 300.000 5000.000 998.000 1 -2.29668738E+01 8.41446710E-02-3.75148616E-05 6.75569715E-09-4.14442320E-13 2 3.81362063E+04 1.35606622E+02-6.90333867E+00 8.70071981E-02-8.42202523E-05 3 4.41032706E-08-1.00111232E-11 2.87922910E+04 3.50837768E+01 4 C-C9H9 C 9H 9 G 300.000 5000.000 999.000 1 -1.79794839E+01 7.65960911E-02-3.34954461E-05 5.95423751E-09-3.61522134E-13 2 5.42112069E+04 1.08536352E+02-3.55195376E+00 7.93835058E-02-7.52927648E-05 3 3.88999241E-08-8.74558486E-12 4.57627869E+04 1.80998557E+01 4 C12H10 C 12H 10 G 300.000 5000.000 1394.000 1 2.86695178E+01 3.02015016E-02-1.05655370E-05 1.66543513E-09-9.76572185E-14 2 7.60422537E+03-1.34434827E+02-1.08038552E+01 1.35543795E-01-1.21268985E-04 3 5.53819438E-08-1.00979145E-11 2.00556981E+04 7.30009993E+01 4 A3S1 C 14H 9 G 300.000 5000.000 1401.000 1 3.22842997E+01 2.96288141E-02-1.02664407E-05 1.60846116E-09-9.39327423E-14 2 3.93429658E+04-1.53865589E+02-1.09040715E+01 1.44543895E-01-1.28948698E-04 3 5.76183034E-08-1.01854264E-11 5.28076539E+04 7.28898322E+01 4 A3S2 C 14H 9 G 300.000 5000.000 1403.000 1 3.24061829E+01 2.94901003E-02-1.02110654E-05 1.59905455E-09-9.33548206E-14 2 3.94950191E+04-1.54635510E+02-1.03837170E+01 1.41986852E-01-1.24578102E-04 3 5.46229132E-08-9.47662806E-12 5.29307683E+04 7.04410467E+01 4 A3 C 14H 10 G 300.000 5000.000 1402.000 1 3.25629928E+01 3.18642789E-02-1.10210129E-05 1.72454013E-09-1.00623319E-13 2 8.20029214E+03-1.57226303E+02-1.19404574E+01 1.49110249E-01-1.30758245E-04 3 5.75914058E-08-1.00591474E-11 2.21810569E+04 7.68295519E+01 4 A3L C 14H 10 G 300.000 5000.000 1401.000 1 3.27305985E+01 3.17099289E-02-1.09656373E-05 1.71571476E-09-1.00103347E-13 2 1.17362521E+04-1.58794553E+02-1.17398193E+01 1.49210569E-01-1.31450144E-04 3 5.81987746E-08-1.02185477E-11 2.56849262E+04 7.49877748E+01 4 A3LS C 14H 9 G 300.000 5000.000 1402.000 1 3.26041293E+01 2.93237040E-02-1.01546474E-05 1.59039694E-09-9.28581901E-14 2 4.27451655E+04-1.55665014E+02-1.04306869E+01 1.42911481E-01-1.26222363E-04 3 5.57145031E-08-9.72784007E-12 5.62242162E+04 7.05603807E+01 4 ! C12H7 HR 6/99BLYP00C 12H 7 0 0G 300.000 5000.000 1402.000 01 ! 2.77904373E+01 2.31019479E-02-7.97704119E-06 1.24679301E-09-7.26882924E-14 2 ! 6.31569647E+04-1.25040159E+02-5.18234502E+00 1.12253528E-01-1.01727572E-04 3 ! 4.62890250E-08-8.32076397E-12 7.33142648E+04 4.76083111E+01 4 C11H9 C 11H 9 G 300.000 5000.000 1393.000 1 2.67591143E+01 2.66944366E-02-9.34672512E-06 1.47411301E-09-8.64694573E-14 2 1.79163708E+04-1.23291372E+02-9.42561321E+00 1.26956297E-01-1.19253218E-04 3 5.69889164E-08-1.07817848E-11 2.90341851E+04 6.56750520E+01 4 C11H10 C 11H 10 G 300.000 5000.000 1394.000 1 2.69620791E+01 2.88172394E-02-1.00254209E-05 1.57466721E-09-9.21126923E-14 2 5.87059336E+02-1.25204688E+02-7.98962224E+00 1.17448428E-01-9.76360478E-05 3 4.14932114E-08-7.10609396E-12 1.20022223E+04 5.99922187E+01 4 C10H9 C 10H 9 G 300.000 5000.000 1392.000 1 2.27884959E+01 2.78271679E-02-9.71214416E-06 1.52855130E-09-8.95351533E-14 2 1.71260507E+04-1.04051271E+02-7.41682284E+00 1.01265732E-01-7.90577209E-05 3 3.17566399E-08-5.19920372E-12 2.73369737E+04 5.71663310E+01 4 C12H9B C 12H 9 G 300.000 5000.000 1402.000 1 2.87663424E+01 2.73722766E-02-9.45354931E-06 1.47784724E-09-8.61724077E-14 2 4.70722218E+04-1.34442577E+02-1.03237782E+01 1.32036012E-01-1.18286026E-04 3 5.31769275E-08-9.45503080E-12 5.91991673E+04 7.05721752E+01 4 C12H10A C 12H 10 G 300.000 5000.000 1399.000 1 2.82230130E+01 3.04885332E-02-1.05517790E-05 1.65167191E-09-9.63899602E-14 2 4.62721125E+03-1.34012627E+02-1.10564015E+01 1.32861959E-01-1.14364242E-04 3 4.99457145E-08-8.70951174E-12 1.71293238E+04 7.30488980E+01 4 C12H9A C 12H 9 G 300.000 5000.000 1401.000 1 2.84978264E+01 2.76677553E-02-9.57018534E-06 1.49756964E-09-8.73816519E-14 2 2.03329226E+04-1.34408183E+02-1.03379311E+01 1.31025769E-01-1.16480526E-04 3 5.20773603E-08-9.22750700E-12 3.24541817E+04 6.95123229E+01 4 A2C2H C 12H 8 G 300.000 5000.000 1401.000 1 2.81037851E+01 2.52819366E-02-8.70670593E-06 1.35838162E-09-7.90929668E-14 2 3.14307726E+04-1.28118655E+02-6.09908009E+00 1.17336938E-01-1.05143501E-04 3 4.75615843E-08-8.52376697E-12 4.20183462E+04 5.11354753E+01 4 A2C2H* C 12H 7 G 300.000 5000.000 1402.000 1 2.78361810E+01 2.30409525E-02-7.95097832E-06 1.24219174E-09-7.23984905E-14 2 6.30391968E+04-1.24659526E+02-4.95490826E+00 1.11801907E-01-1.01389673E-04 3 4.61739196E-08-8.30564686E-12 7.31298925E+04 4.70008276E+01 4 A2C2H** C 12H 7 G 300.000 5000.000 1402.000 1 2.79965428E+01 2.29275935E-02-7.91737736E-06 1.23755570E-09-7.21543136E-14 2 6.30622660E+04-1.25776629E+02-4.87080451E+00 1.11181544E-01-9.99250169E-05 3 4.50353805E-08-8.02108631E-12 7.32308258E+04 4.65076148E+01 4 BENZYLB C 13H 12 G 300.000 5000.000 1397.000 1 3.13943394E+01 3.37145350E-02-1.14863908E-05 1.78018669E-09-1.03206535E-13 2 3.59782041E+03-1.45511248E+02-1.11231775E+01 1.41604302E-01-1.16912225E-04 3 4.87422559E-08-8.10889354E-12 1.73288023E+04 7.95009869E+01 4 BENZYLB* C 13H 11 G 300.000 5000.000 1396.000 1 3.04698372E+01 3.23445549E-02-1.10940730E-05 1.72680045E-09-1.00400287E-13 2 3.51047561E+04-1.37460403E+02-9.81839341E+00 1.34012501E-01-1.10035370E-04 3 4.57009843E-08-7.59297167E-12 4.81985692E+04 7.59982040E+01 4 ! FLUORENE HR11/99 BLYP C 13H 10 0 0G 300.000 5000.000 1400.000 01 ! 3.04476803E+01 3.11178654E-02-1.07640759E-05 1.68444388E-09-9.82875496E-14 2 ! 5.92347405E+03-1.45855799E+02-1.14291780E+01 1.40625771E-01-1.21919889E-04 3 ! 5.33286885E-08-9.28204948E-12 1.91832070E+04 7.47141338E+01 4 FLUORENE C 13H 10 G 300.000 5000.000 1395.000 1 2.96985895E+01 3.21427935E-02-1.12035135E-05 1.76197485E-09-1.03163382E-13 2 7.02356550E+03-1.41650027E+02-5.72213745E+00 1.12723846E-01-7.94406052E-05 3 2.72147099E-08-3.61392682E-12 1.93888925E+04 4.90956289E+01 4 C5H4 C 5H 4 G 200.000 6000.000 1000.000 1 1.01068090E+01 1.34574660E-02-4.88623830E-06 7.94654240E-10-4.78216910E-14 2 6.17147350E+04-3.01553320E+01 9.83384820E-01 2.14294460E-02 3.33900710E-05 3 -6.69413790E-08 3.05633460E-11 6.49051740E+04 2.06828010E+01 4 C5H4H C 5H 5 G 300.000 5000.000 1403.000 1 1.23503328E+01 1.31278894E-02-4.49680943E-06 6.98998158E-10-4.05941466E-14 2 4.29602305E+04-4.38813502E+01-3.71635176E+00 5.57854643E-02-4.85524520E-05 3 2.15232840E-08-3.80152957E-12 4.79911937E+04 4.05280169E+01 4 C7H6 C 7H 6 G 300.000 5000.000 1404.000 1 1.75286289E+01 1.59878206E-02-5.49454979E-06 8.56118588E-10-4.98053729E-14 2 4.73041322E+04-7.15174971E+01-5.94812574E+00 8.03020198E-02-7.38766020E-05 3 3.39798674E-08-6.14844599E-12 5.44384047E+04 5.10879361E+01 4 A2R23* C 13H 9 G 300.000 5000.000 1391.000 1 2.77661174E+01 3.11293384E-02-1.08292175E-05 1.70088594E-09-9.94955988E-14 2 2.45852410E+04-1.30108063E+02-9.86393380E+00 1.28874500E-01-1.10777590E-04 3 4.90576357E-08-8.75446462E-12 3.67248325E+04 6.85954001E+01 4 A2R23 C 13H 10 G 300.000 5000.000 1393.000 1 2.88955020E+01 3.28685072E-02-1.14625895E-05 1.80325173E-09-1.05598328E-13 2 1.37214468E+04-1.38555082E+02-1.07607312E+01 1.32785410E-01-1.09605089E-04 3 4.62758700E-08-7.88684234E-12 2.67476884E+04 7.18151857E+01 4 FLUORENE* C 13H 9 G 300.000 5000.000 1396.000 1 2.85044839E+01 3.04765582E-02-1.05975617E-05 1.66399066E-09-9.73157169E-14 2 2.19439847E+04-1.32834253E+02-4.44062707E+00 1.06657923E-01-7.68519310E-05 3 2.73950224E-08-3.85962185E-12 3.33449059E+04 4.41810033E+01 4 C13H9 C 13H 9 G 300.000 5000.000 1405.000 1 2.95805287E+01 2.87235604E-02-9.90612006E-06 1.54741546E-09-9.01902004E-14 2 3.84356037E+04-1.34998717E+02-9.88183330E+00 1.28139359E-01-1.05634284E-04 3 4.32738399E-08-7.01276519E-12 5.11869939E+04 7.39897718E+01 4 C13H10 C 13H 10 G 300.000 5000.000 1402.000 1 2.89325798E+01 3.16831240E-02-1.08957560E-05 1.69858971E-09-9.88576141E-14 2 1.94657541E+04-1.31432965E+02-9.62567803E+00 1.26856889E-01-1.00607892E-04 3 3.99946981E-08-6.32942824E-12 3.21560463E+04 7.35221181E+01 4 C14H8 C 14H 8 G 300.000 3000.000 1000.000 1 2.36710620E+01 4.21370490E-02-1.75966450E-05 3.10812510E-09-1.68052160E-13 2 7.79262730E+04-9.96154480E+01-6.30290080E+00 1.37456950E-01-1.30554810E-04 3 6.07306630E-08-1.01783450E-11 8.54894300E+04 5.18915480E+01 4 C15H9 C 15H 9 G 300.000 5000.000 1418.000 1 1.32375618E+01 4.76137169E-02-2.23612429E-05 4.63681279E-09-3.29035851E-13 2 3.59851284E+04-3.80686357E+01-1.15750589E+01 1.16068854E-01-9.55729305E-05 3 4.02161473E-08-6.88164962E-12 4.34790836E+04 9.13398784E+01 4 C15H10 C 15H 10 G 300.000 5000.000 1415.000 1 1.39619369E+01 4.98784489E-02-2.31971846E-05 4.76663064E-09-3.36186569E-13 2 2.13577478E+04-4.41337511E+01-1.36773823E+01 1.26167854E-01-1.04742488E-04 3 4.43582654E-08-7.62174914E-12 2.96889303E+04 9.99849629E+01 4 AL3C2H* C 16H 9 G 300.000 5000.000 2041.000 1 3.14962683E+01 3.80620384E-02-1.39070281E-05 2.26458675E-09-1.36013704E-13 2 6.97069128E+04-1.44014153E+02 1.04329347E+00 1.05935825E-01-6.71208780E-05 3 1.95274458E-08-2.04789668E-12 7.99545347E+04 1.97498174E+01 4 A3C2H* C 16H 9 G 300.000 5000.000 2041.000 1 3.14962683E+01 3.80620384E-02-1.39070281E-05 2.26458675E-09-1.36013704E-13 2 6.78448091E+04-1.44014153E+02 1.04329347E+00 1.05935825E-01-6.71208780E-05 3 1.95274458E-08-2.04789668E-12 7.80924310E+04 1.97498174E+01 4 A2L2A1* C 16H 9 G 300.000 5000.000 1402.000 1 3.63821957E+01 3.13391202E-02-1.08805579E-05 1.70708982E-09-9.97956800E-14 2 4.83565113E+04-1.76848693E+02-1.20375345E+01 1.59634285E-01-1.42416640E-04 3 6.32069010E-08-1.10692481E-11 6.34613948E+04 7.74902157E+01 4 PA4* C 16H 9 G 300.000 5000.000 1401.000 1 3.63768785E+01 3.13935914E-02-1.09100617E-05 1.71278434E-09-1.00170491E-13 2 4.04862059E+04-1.80309599E+02-1.22421687E+01 1.60958089E-01-1.44777960E-04 3 6.48564484E-08-1.14644513E-11 5.56049598E+04 7.48569352E+01 4 S1A4* C 16H 9 G 300.000 5000.000 1400.000 1 3.63606632E+01 3.13958895E-02-1.09089227E-05 1.71245269E-09-1.00146424E-13 2 4.04259856E+04-1.79536734E+02-1.24267153E+01 1.61593711E-01-1.45704411E-04 3 6.54469214E-08-1.15998804E-11 5.55864729E+04 7.64613155E+01 4 S2A4* C 16H 9 G 300.000 5000.000 1400.000 1 3.63606632E+01 3.13958895E-02-1.09089227E-05 1.71245269E-09-1.00146424E-13 2 4.04259856E+04-1.79536734E+02-1.24267153E+01 1.61593711E-01-1.45704411E-04 3 6.54469214E-08-1.15998804E-11 5.55864729E+04 7.64613155E+01 4 AL3C2H C 16H 10 G 300.000 5000.000 1439.000 1 3.92417021E+01 3.27666856E-02-1.16729340E-05 1.86285015E-09-1.10189467E-13 2 3.39722133E+04-1.92332860E+02 6.73071383E-01 1.00994465E-01-4.28140365E-05 3 -1.73874269E-09 3.52917495E-12 4.91328415E+04 2.18652964E+01 4 A3C2H C 16H 10 G 300.000 5000.000 1439.000 1 3.92417021E+01 3.27666856E-02-1.16729340E-05 1.86285015E-09-1.10189467E-13 2 3.28650165E+04-1.92332860E+02 6.73071383E-01 1.00994465E-01-4.28140365E-05 3 -1.73874269E-09 3.52917495E-12 4.80256447E+04 2.18652964E+01 4 A3R5 C 16H 10 G 300.000 5000.000 1393.000 1 3.45408495E+01 3.60088560E-02-1.26153597E-05 1.99084014E-09-1.16843528E-13 2 2.79133193E+04-1.66230255E+02-7.50046241E+00 1.30600496E-01-9.11428648E-05 3 3.03367632E-08-3.82604958E-12 4.26642336E+04 6.04904962E+01 4 A2L2A1 C 16H 10 G 300.000 5000.000 1401.000 1 3.65828989E+01 3.36775448E-02-1.16788087E-05 1.83083981E-09-1.06967522E-13 2 1.72680575E+04-1.79821482E+02-1.30869351E+01 1.64239769E-01-1.44492135E-04 3 6.34903784E-08-1.10395110E-11 3.28765164E+04 8.14697326E+01 4 A4 C 16H 10 G 300.000 5000.000 1391.000 1 3.60823716E+01 3.51095189E-02-1.23958908E-05 1.96603433E-09-1.15781467E-13 2 9.12869539E+03-1.79465355E+02-1.25665491E+01 1.59372104E-01-1.36490898E-04 3 5.92020337E-08-1.03027934E-11 2.49536627E+04 7.80357719E+01 4 NH2 N 1H 2 G 300.000 5000.000 1000.000 1 2.96131100E+00 2.93269900E-03-9.06360000E-07 1.61725700E-10-1.20420000E-14 2 2.19197700E+04 5.77787800E+00 3.43249300E+00 3.29954000E-03-6.61360000E-06 3 8.59094700E-09-3.57204700E-12 2.17722800E+04 3.09011100E+00 4 NH3 N 1H 3 G 300.000 5000.000 1000.000 1 2.46190400E+00 6.05916600E-03-2.00497700E-06 3.13600300E-10-1.93831700E-14 2 -6.49327000E+03 7.47209700E+00 2.20435200E+00 1.01147600E-02-1.46526500E-05 3 1.44723500E-08-5.32850900E-12-6.52548800E+03 8.12713800E+00 4 NH H 1N 1 G 300.000 5000.000 1000.000 1 2.76024900E+00 1.37534600E-03-4.45191400E-07 7.69279200E-11-5.01759200E-15 2 4.20782800E+04 5.85719900E+00 3.33975800E+00 1.25300900E-03-3.49164600E-06 3 4.21881200E-09-1.55761800E-12 4.18504700E+04 2.50718100E+00 4 N N 1 G 300.000 5000.000 1000.000 1 2.45026800E+00 1.06614600E-04-7.46533700E-08 1.87965200E-11-1.02598400E-15 2 5.61160400E+04 4.44875800E+00 2.50307100E+00-2.18001800E-05 5.42052900E-08 3 -5.64756000E-11 2.09990400E-14 5.60989000E+04 4.16756600E+00 4 NO3 N 1O 3 G 300.000 5000.000 1000.000 1 7.12030700E+00 3.24622800E-03-1.43161300E-06 2.79705300E-10-2.01300800E-14 2 5.86447900E+03-1.21373000E+01 1.22107600E+00 1.87879700E-02-1.34432100E-05 3 1.27460100E-09 1.35406000E-12 7.47314400E+03 1.84020300E+01 4 NO2 N 1O 2 G 300.000 5000.000 1000.000 1 4.68285900E+00 2.46242900E-03-1.04225900E-06 1.97690200E-10-1.39171700E-14 2 2.26129200E+03 9.88598500E-01 2.67060000E+00 7.83850100E-03-8.06386500E-06 3 6.16171500E-09-2.32015000E-12 2.89629100E+03 1.16120700E+01 4 NO N 1O 1 G 300.000 5000.000 1000.000 1 3.24543500E+00 1.26913800E-03-5.01589000E-07 9.16928300E-11-6.27541900E-15 2 9.80084000E+03 6.41729400E+00 3.37654200E+00 1.25306300E-03-3.30275100E-06 3 5.21781000E-09-2.44626300E-12 9.81796100E+03 5.82959000E+00 4 N2O N 2O 1 G 300.000 5000.000 1000.000 1 4.71897700E+00 2.87371400E-03-1.19749600E-06 2.25055200E-10-1.57533700E-14 2 8.16581100E+03-1.65725000E+00 2.54305800E+00 9.49219300E-03-9.79277500E-06 3 6.26384500E-09-1.90182600E-12 8.76510000E+03 9.51122200E+00 4 N2H2 N 2H 2 G 300.000 5000.000 1000.000 1 3.37118500E+00 6.03996800E-03-2.30385400E-06 4.06278900E-10-2.71314400E-14 2 2.41817200E+04 4.98058500E+00 1.61799900E+00 1.30631200E-02-1.71571200E-05 3 1.60560800E-08-6.09363900E-12 2.46752600E+04 1.37946700E+01 4 HNO H 1N 1O 1 G 300.000 5000.000 1000.000 1 3.61514400E+00 3.21248600E-03-1.26033700E-06 2.26729800E-10-1.53623600E-14 2 1.06619100E+04 4.81026400E+00 2.78440300E+00 6.60964600E-03-9.30022300E-06 3 9.43798000E-09-3.75314600E-12 1.09187800E+04 9.03562900E+00 4 NNH N 2H 1 G 250.000 4000.000 1000.000 1 4.41534200E+00 1.61438800E-03-1.63289400E-07-8.55984600E-11 1.61479100E-14 2 2.78802900E+04 9.04288800E-01 3.50134400E+00 2.05358700E-03 7.17041000E-07 3 4.92134800E-10-9.67117000E-13 2.83334700E+04 6.39183700E+00 4 HNO2 H 1N 1O 2 G 300.000 4000.000 1500.000 1 6.47963000E+00 1.99527400E-03-1.74038700E-07-9.69587200E-11 1.70148000E-14 2 -9.99927100E+03-1.06728600E+01 1.93483800E+00 1.01003600E-02-4.96461600E-06 3 8.70112000E-10-2.32413500E-15-8.10548400E+03 1.47325000E+01 4 C10H6 C 10H 6 G 300.000 5000.000 1401.000 1 2.26743828E+01 1.98529546E-02-6.86764509E-06 1.07482892E-09-6.27247999E-14 2 4.86149947E+04-9.97586064E+01-5.91383758E+00 9.53032669E-02-8.40320825E-05 3 3.71175012E-08-6.49277297E-12 5.75780222E+04 5.05400652E+01 4 PYC2H-1 C 18H 10 G 300.000 5000.000 1380.000 1 4.00549856E+01 3.70780570E-02-1.31321889E-05 2.08714093E-09-1.23089687E-13 2 3.54491810E+04-1.95526559E+02-1.66684897E+00 1.29146981E-01-8.88321137E-05 3 2.96510612E-08-3.87600847E-12 5.04370421E+04 3.03979898E+01 4 PYC2H-2 C 18H 10 G 300.000 5000.000 1380.000 1 4.00549856E+01 3.70780570E-02-1.31321889E-05 2.08714093E-09-1.23089687E-13 2 3.54491810E+04-1.96221074E+02-1.66684897E+00 1.29146981E-01-8.88321137E-05 3 2.96510612E-08-3.87600847E-12 5.04370421E+04 2.97034755E+01 4 PYC2H-4 C 18H 10 G 300.000 5000.000 1380.000 1 4.00549856E+01 3.70780570E-02-1.31321889E-05 2.08714093E-09-1.23089687E-13 2 3.54491810E+04-1.95526559E+02-1.66684897E+00 1.29146981E-01-8.88321137E-05 3 2.96510612E-08-3.87600847E-12 5.04370421E+04 3.03979898E+01 4 BGHIF C 18H 10 G 300.000 5000.000 1392.000 1 3.89402846E+01 3.75036664E-02-1.33632064E-05 2.14509430E-09-1.27219014E-13 2 2.83699011E+04-1.91759886E+02-1.16928756E+01 1.67865779E-01-1.44270086E-04 3 6.26787591E-08-1.09009059E-11 4.46898283E+04 7.57989908E+01 4 BGHIF- C 18H 9 G 300.000 5000.000 1392.000 1 3.79694228E+01 3.60045127E-02-1.28047211E-05 2.04710644E-09-1.21008988E-13 2 5.91537344E+04-1.84742037E+02-1.03219244E+01 1.59856963E-01-1.36701409E-04 3 5.91481654E-08-1.02567992E-11 7.47731263E+04 7.06228071E+01 4 CPCDPYR C 18H 10 G 300.000 5000.000 1397.000 1 3.93033800E+01 3.66582873E-02-1.27516118E-05 2.00305252E-09-1.17190872E-13 2 2.47553989E+04-1.94053017E+02-1.12333601E+01 1.66147995E-01-1.41236546E-04 3 6.03661973E-08-1.02854281E-11 4.10132954E+04 7.30590286E+01 4 CPCDPYR* C 18H 9 G 300.000 5000.000 1395.000 1 3.84873029E+01 3.51495336E-02-1.23057404E-05 1.94106236E-09-1.13884178E-13 2 5.54503696E+04-1.88021855E+02-9.74458693E+00 1.57679798E-01-1.32980961E-04 3 5.64491457E-08-9.57636794E-12 7.11017106E+04 6.73313270E+01 4 COR- C 20H 9 G 300.000 5000.000 1392.000 1 4.18820735E+01 3.79920848E-02-1.35580986E-05 2.17210438E-09-1.28540315E-13 2 7.02550491E+04-2.07120405E+02-1.09220565E+01 1.74041374E-01-1.50266809E-04 3 6.54231542E-08-1.13904321E-11 8.72630043E+04 7.18725894E+01 4 COR C 20H 10 G 300.000 5000.000 1392.000 1 4.27878430E+01 3.95584799E-02-1.41369459E-05 2.27253919E-09-1.34853665E-13 2 3.94962021E+04-2.15377773E+02-1.22383924E+01 1.81741656E-01-1.57412721E-04 3 6.87251104E-08-1.19898784E-11 5.71738318E+04 7.52022603E+01 4 COR1- C 22H 9 G 300.000 5000.000 1392.000 1 4.62733707E+01 3.95434254E-02-1.41956688E-05 2.28472215E-09-1.35572344E-13 2 8.54258428E+04-2.31180592E+02-1.18274676E+01 1.90511946E-01-1.67144706E-04 3 7.35517112E-08-1.28953756E-11 1.03995545E+05 7.53182401E+01 4 COR1 C 22H 10 G 300.000 5000.000 1392.000 1 4.70988680E+01 4.12063720E-02-1.48107532E-05 2.39083832E-09-1.42211196E-13 2 5.57078183E+04-2.37415092E+02-1.30252449E+01 1.97686660E-01-1.73592945E-04 3 7.64757307E-08-1.34206064E-11 7.48954747E+04 7.96614340E+01 4 COR2- C 24H 9 G 300.000 5000.000 1392.000 1 5.04787000E+01 4.12866148E-02-1.48832005E-05 2.40200124E-09-1.42738960E-13 2 9.98526125E+04-2.54201528E+02-1.26286768E+01 2.06188777E-01-1.82851651E-04 3 8.10286539E-08-1.42709343E-11 1.19917945E+05 7.83603007E+01 4 COR2 C 24H 10 G 300.000 5000.000 1393.000 1 5.12987742E+01 4.29686550E-02-1.55136077E-05 2.51161350E-09-1.49618788E-13 2 7.00856420E+04-2.60359850E+02-1.38599251E+01 2.13498661E-01-1.89474060E-04 3 8.40463702E-08-1.48147924E-11 9.07728811E+04 8.29111752E+01 4 COR3- C 26H 9 G 300.000 5000.000 1169.000 1 4.86507782E+01 5.09015913E-02-1.90991092E-05 3.17129767E-09-1.92406627E-13 2 1.17292485E+05-2.41629943E+02-1.18376530E+01 2.12966581E-01-1.81737504E-04 3 7.57621036E-08-1.23343736E-11 1.35283871E+05 7.43421021E+01 4 COR3 C 26H 10 G 300.000 5000.000 1170.000 1 4.93061404E+01 5.28044313E-02-1.98308921E-05 3.29979722E-09-2.00514371E-13 2 8.76695018E+04-2.46811650E+02-1.29430621E+01 2.19731897E-01-1.87489279E-04 3 7.81856940E-08-1.27336481E-11 1.06169233E+05 7.83046246E+01 4 COR4- C 28H 9 G 300.000 5000.000 1171.000 1 5.25534444E+01 5.30528739E-02-1.99785603E-05 3.32496473E-09-2.01965478E-13 2 1.31191246E+05-2.62808752E+02-1.25880092E+01 2.28247883E-01-1.96442253E-04 3 8.23414916E-08-1.34532466E-11 1.50496907E+05 7.72255547E+01 4 COR4 C 28H 10 G 300.000 5000.000 1172.000 1 5.32317025E+01 5.49510991E-02-2.07220492E-05 3.45708151E-09-2.10346671E-13 2 1.01507948E+05-2.68128304E+02-1.37600016E+01 2.35315867E-01-2.02579280E-04 3 8.49606620E-08-1.38882638E-11 1.21341376E+05 8.14926678E+01 4 HB C 30H 10 G 300.000 5000.000 1173.000 1 5.70008589E+01 5.72256729E-02-2.16260755E-05 3.61159401E-09-2.19832148E-13 2 1.13399177E+05-2.90191298E+02-1.42784686E+01 2.49556495E-01-2.15960106E-04 3 9.08683378E-08-1.48850441E-11 1.34457690E+05 8.16512401E+01 4 CHRYSEN* C 18H 11 G 300.000 5000.000 1395.000 1 3.94271918E+01 3.92828136E-02-1.36947073E-05 2.15400475E-09-1.26125737E-13 2 4.43864722E+04-1.91848271E+02-9.12122835E+00 1.60307896E-01-1.30504730E-04 3 5.38950856E-08-8.95299337E-12 6.03944025E+04 6.60377334E+01 4 CHRYSEN C 18H 12 G 300.000 5000.000 1396.000 1 4.02767814E+01 4.07664763E-02-1.41327835E-05 2.21487630E-09-1.29371528E-13 2 1.36797665E+04-1.98070319E+02-1.06837095E+01 1.69184362E-01-1.39372979E-04 3 5.81858481E-08-9.74318604E-12 3.03145297E+04 7.20877574E+01 4 A44* C 18H 11 G 300.000 5000.000 1395.000 1 3.94762480E+01 3.92536023E-02-1.36874700E-05 2.15317746E-09-1.26090015E-13 2 4.51513594E+04-1.91830797E+02-9.34874177E+00 1.61214447E-01-1.31684897E-04 3 5.45551798E-08-9.08824995E-12 6.12262970E+04 6.74377413E+01 4 A44 C 18H 12 G 300.000 5000.000 1396.000 1 4.03265821E+01 4.07367876E-02-1.41254026E-05 2.21402777E-09-1.29334587E-13 2 1.44447416E+04-1.98056385E+02-1.09140922E+01 1.70112390E-01-1.40590704E-04 3 5.88710739E-08-9.88423095E-12 3.11466099E+04 7.34991683E+01 4 PYC2H-1* C 18H 9 G 300.000 5000.000 1376.000 1 3.95503456E+01 3.50980873E-02-1.24815028E-05 1.98905158E-09-1.17522532E-13 2 6.67764045E+04-1.91256136E+02-4.46464976E-01 1.21677939E-01-8.16502810E-05 3 2.61409743E-08-3.21316409E-12 8.13246792E+04 2.59457844E+01 4 PYC2H-2* C 18H 9 G 300.000 5000.000 1376.000 1 3.95503456E+01 3.50980873E-02-1.24815028E-05 1.98905158E-09-1.17522532E-13 2 6.60214976E+04-1.91256136E+02-4.46464976E-01 1.21677939E-01-8.16502810E-05 3 2.61409743E-08-3.21316409E-12 8.05697723E+04 2.59457844E+01 4 BAPYR* C 20H 11 G 300.000 5000.000 1395.000 1 4.30858151E+01 4.14473057E-02-1.44826260E-05 2.28148262E-09-1.33736061E-13 2 4.70234412E+04-2.12799296E+02-1.03965058E+01 1.75095903E-01-1.43680569E-04 3 5.95429679E-08-9.89931392E-12 6.46065317E+04 7.11484565E+01 4 BAPYR C 20H 12 G 300.000 5000.000 1396.000 1 4.39390181E+01 4.29285563E-02-1.49199239E-05 2.34223140E-09-1.36974444E-13 2 1.63161947E+04-2.19040740E+02-1.19841377E+01 1.84106911E-01-1.52761044E-04 3 6.39685561E-08-1.07196243E-11 3.45298004E+04 7.73099666E+01 4 ANTHAN* C 22H 11 G 300.000 5000.000 1365.000 1 4.74614538E+01 4.43401509E-02-1.58273797E-05 2.52846576E-09-1.49647050E-13 2 4.42073192E+04-2.39621324E+02 1.49345169E+00 1.35027390E-01-7.73690355E-05 3 1.81774534E-08-1.00072414E-12 6.18661063E+04 1.32343772E+01 4 ANTHAN C 22H 12 G 300.000 5000.000 1369.000 1 4.81256280E+01 4.63751387E-02-1.65412148E-05 2.64117181E-09-1.56262861E-13 2 1.34023793E+04-2.46573874E+02-1.36730450E+00 1.48143318E-01-9.16739936E-05 3 2.57814320E-08-2.54438862E-12 3.20267246E+04 2.42473189E+01 4 BBFLUOR* C 20H 11 G 300.000 5000.000 1395.000 1 4.34985937E+01 4.10690319E-02-1.43459961E-05 2.25951436E-09-1.32430931E-13 2 5.13416803E+04-2.14428516E+02-1.05962228E+01 1.77383352E-01-1.47349837E-04 3 6.17580969E-08-1.03664574E-11 6.90063571E+04 7.23577588E+01 4 BBFLUOR C 20H 12 G 300.000 5000.000 1396.000 1 4.43530126E+01 4.25497219E-02-1.47832424E-05 2.32027261E-09-1.35670659E-13 2 2.06334287E+04-2.20678121E+02-1.21872196E+01 1.86403342E-01-1.56436955E-04 3 6.61852991E-08-1.11867885E-11 3.89302853E+04 7.85360438E+01 4 INPYR C 22H 12 G 300.000 5000.000 1381.000 1 4.76653784E+01 4.65937341E-02-1.65769176E-05 2.64248784E-09-1.56163481E-13 2 2.18367238E+04-2.44196906E+02-1.14383875E+01 1.84037939E-01-1.38944611E-04 3 5.24653842E-08-8.00697910E-12 4.24074317E+04 7.34314710E+01 4 PYC2H-4* C 18H 9 G 300.000 5000.000 1376.000 1 3.95503456E+01 3.50980873E-02-1.24815028E-05 1.98905158E-09-1.17522532E-13 2 6.60214976E+04-1.91256136E+02-4.46464976E-01 1.21677939E-01-8.16502810E-05 3 2.61409743E-08-3.21316409E-12 8.05697723E+04 2.59457844E+01 4 PERYLEN* C 20H 11 G 300.000 5000.000 1395.000 1 4.30766150E+01 4.14336226E-02-1.44731077E-05 2.27949382E-09-1.33599799E-13 2 4.85353170E+04-2.13072362E+02-1.03102093E+01 1.74850712E-01-1.43438581E-04 3 5.94268516E-08-9.87680220E-12 6.60844969E+04 7.03627808E+01 4 PERYLEN C 20H 12 G 300.000 5000.000 1396.000 1 4.39342260E+01 4.29089431E-02-1.49079712E-05 2.33982939E-09-1.36813004E-13 2 1.78264045E+04-2.19338272E+02-1.18863080E+01 1.83817154E-01-1.52455882E-04 3 6.38144295E-08-1.06889820E-11 3.60058209E+04 7.64693785E+01 4 BEPYREN C 20H 12 G 300.000 5000.000 1396.000 1 4.39081229E+01 4.29244912E-02-1.49120808E-05 2.34035690E-09-1.36839625E-13 2 1.52188378E+04-2.18993441E+02-1.19222172E+01 1.83746722E-01-1.52240338E-04 3 6.36497846E-08-1.06491711E-11 3.34111148E+04 7.69031762E+01 4 BEPYREN* C 20H 11 G 300.000 5000.000 1395.000 1 4.30444483E+01 4.14575803E-02-1.44807291E-05 2.28062457E-09-1.33663512E-13 2 4.59293949E+04-2.12695279E+02-1.03628170E+01 1.74833756E-01-1.43288903E-04 3 5.92981045E-08-9.84410424E-12 6.34929070E+04 7.08784003E+01 4 BGHIPER C 22H 12 G 300.000 5000.000 1369.000 1 4.81256280E+01 4.63751387E-02-1.65412148E-05 2.64117181E-09-1.56262861E-13 2 1.22951825E+04-2.45189878E+02-1.36730450E+00 1.48143318E-01-9.16739936E-05 3 2.57814320E-08-2.54438862E-12 3.09195278E+04 2.56313149E+01 4 BGHIPER* C 22H 11 G 300.000 5000.000 1365.000 1 4.74614538E+01 4.43401509E-02-1.58273797E-05 2.52846576E-09-1.49647050E-13 2 4.31001224E+04-2.39621324E+02 1.49345169E+00 1.35027390E-01-7.73690355E-05 3 1.81774534E-08-1.00072414E-12 6.07589096E+04 1.32343772E+01 4 CPBPER C 24H 12 G 300.000 5000.000 1377.000 1 5.12101587E+01 4.89830306E-02-1.74723344E-05 2.78999033E-09-1.65074970E-13 2 3.07883283E+04-2.60357152E+02-9.65221751E+00 1.87487156E-01-1.37593123E-04 3 5.03122072E-08-7.44471861E-12 5.23225860E+04 6.78810838E+01 4 CORONEN C 24H 12 G 300.000 5000.000 1390.000 1 4.86101982E+01 5.28772157E-02-1.89008922E-05 3.00178616E-09-1.76469956E-13 2 1.46941263E+04-2.50296625E+02-1.06425561E+01 1.98516582E-01-1.58382866E-04 3 6.47916942E-08-1.07944491E-11 3.45791921E+04 6.54214369E+01 4 ! A2R5* TB 1/99 BLYP C 12H 7 0 0G 300.000 5000.000 1402.000 01 ! 2.72278172E+01 2.37367077E-02-8.23307891E-06 1.29080949E-09-7.54211310E-14 2 ! 5.07348517E+04-1.26018952E+02-9.08815670E+00 1.20984551E-01-1.09212390E-04 3 ! 4.91391820E-08-8.72000920E-12 6.19816965E+04 6.44119214E+01 4 A2R5 C 12H 8 G 300.000 5000.000 1403.000 1 2.76084357E+01 2.58970568E-02-8.96396991E-06 1.40340023E-09-8.19162718E-14 2 1.76013063E+04-1.29907331E+02-1.03455978E+01 1.27178065E-01-1.13761164E-04 3 5.08965892E-08-8.99713706E-12 2.93924490E+04 6.92405711E+01 4 A2L2A1** C 16H 9 G 300.000 5000.000 1401.000 1 3.63148950E+01 3.14318646E-02-1.09199042E-05 1.71395677E-09-1.00223601E-13 2 4.83383327E+04-1.76380800E+02-1.22209030E+01 1.60459694E-01-1.43780999E-04 3 6.41350151E-08-1.12883975E-11 6.34501455E+04 7.84391373E+01 4 A2R5J1 C 12H 7 G 300.000 5000.000 1402.000 1 2.72278172E+01 2.37367077E-02-8.23307891E-06 1.29080949E-09-7.54211310E-14 2 5.07348517E+04-1.26018952E+02-9.08815670E+00 1.20984551E-01-1.09212390E-04 3 4.91391820E-08-8.72000920E-12 6.19816965E+04 6.44119214E+01 4 A2R5J3 C 12H 7 G 300.000 5000.000 1402.000 1 2.95753866E+01 2.14830939E-02-7.41615728E-06 1.16054865E-09-6.77674004E-14 2 4.75148199E+04-1.40035567E+02-1.00212736E+01 1.23858020E-01-1.08541906E-04 3 4.63139645E-08-7.72705443E-12 5.99924259E+04 6.86456422E+01 4 A2R5J4 C 12H 7 G 300.000 5000.000 1402.000 1 2.73864003E+01 2.35907344E-02-8.18015231E-06 1.28227389E-09-7.49128449E-14 2 4.86973348E+04-1.26836980E+02-9.11350427E+00 1.21783503E-01-1.10617562E-04 3 5.00287584E-08-8.91366253E-12 5.99556335E+04 6.43973708E+01 4 A2R5J5 C 12H 7 G 300.000 5000.000 1402.000 1 2.73127115E+01 2.36607767E-02-8.20602003E-06 1.28649401E-09-7.51660931E-14 2 4.89445491E+04-1.26433916E+02-9.18225753E+00 1.21652543E-01-1.10229668E-04 3 4.97449695E-08-8.84730241E-12 6.02194179E+04 6.48400542E+01 4 A2R5YNE1 C 14H 8 G 300.000 5000.000 1402.000 1 3.21119732E+01 2.71033090E-02-9.36641900E-06 1.46485221E-09-8.54407854E-14 2 4.12237735E+04-1.50347391E+02-7.94248081E+00 1.35252778E-01-1.22773168E-04 3 5.57488358E-08-9.98622256E-12 5.35583225E+04 5.94025060E+01 4 A2R5YNE3 C 14H 8 G 300.000 5000.000 1402.000 1 3.22753161E+01 2.69761865E-02-9.32481150E-06 1.45856542E-09-8.50823247E-14 2 4.22413139E+04-1.50406092E+02-7.68051241E+00 1.35299173E-01-1.23464227E-04 3 5.63670416E-08-1.01469540E-11 5.45113980E+04 5.86879351E+01 4 A2R5YNE4 C 14H 8 G 300.000 5000.000 1401.000 1 3.23047034E+01 2.69617198E-02-9.32221063E-06 1.45841344E-09-8.50839096E-14 2 4.26767312E+04-1.50798504E+02-7.99432137E+00 1.36928258E-01-1.26084103E-04 3 5.80711675E-08-1.05356870E-11 5.49966516E+04 5.98652621E+01 4 A2R5YNE5 C 14H 8 G 300.000 5000.000 1402.000 1 3.21612525E+01 2.70662867E-02-9.35425400E-06 1.46297989E-09-8.53316967E-14 2 4.22611911E+04-1.50529220E+02-7.89238679E+00 1.35676852E-01-1.23792033E-04 3 5.65006962E-08-1.01667537E-11 5.45561956E+04 5.90637239E+01 4 A2R5R5 C 14H 8 G 300.000 5000.000 1402.000 1 3.28490550E+01 2.60248665E-02-8.91800935E-06 1.38871423E-09-8.08143425E-14 2 3.45307798E+04-1.62050775E+02-1.32440960E+01 1.46606682E-01-1.29756959E-04 3 5.62162665E-08-9.53671891E-12 4.89332175E+04 8.03986449E+01 4 A2R5YN4J5 C 14H 7 G 300.000 5000.000 1403.000 1 3.20221044E+01 2.46903037E-02-8.54681341E-06 1.33822804E-09-7.81202921E-14 2 7.45108809E+04-1.48012549E+02-6.55646892E+00 1.29404033E-01-1.18784303E-04 3 5.42365974E-08-9.73841861E-12 8.63194759E+04 5.37863099E+01 4 A2R5YN5J4 C 14H 7 G 300.000 5000.000 1404.000 1 3.20640677E+01 2.46700966E-02-8.54302844E-06 1.33795145E-09-7.81163664E-14 2 7.37678190E+04-1.48575286E+02-6.58001201E+00 1.29178493E-01-1.18016707E-04 3 5.35722667E-08-9.56225179E-12 8.56189900E+04 5.36752525E+01 4 A3R5J7 C 16H 9 G 300.000 5000.000 1402.000 1 3.65198841E+01 3.12053139E-02-1.08300483E-05 1.69870300E-09-9.92854587E-14 2 5.19613121E+04-1.77370872E+02-1.22352016E+01 1.61692639E-01-1.46124302E-04 3 6.56704260E-08-1.16286724E-11 6.70531193E+04 7.82881978E+01 4 A3R5J10 C 16H 9 G 300.000 5000.000 1401.000 1 3.66422872E+01 3.10853394E-02-1.07862682E-05 1.69170990E-09-9.88746344E-14 2 5.14040913E+04-1.78135777E+02-1.21897707E+01 1.61189097E-01-1.44965037E-04 3 6.47870002E-08-1.14113841E-11 6.65676994E+04 7.81180690E+01 4 A2R5YN1J2 C 14H 7 G 300.000 5000.000 1400.000 1 3.18826308E+01 2.48270613E-02-8.59898020E-06 1.34696470E-09-7.86553246E-14 2 7.46950504E+04-1.48000717E+02-7.22261674E+00 1.31395484E-01-1.21449249E-04 3 5.58755730E-08-1.01085404E-11 8.66450722E+04 5.64412655E+01 4 C8H C 8H 1 G 298.150 5000.000 1000.000 1 1.74222440E+01 6.64136880E-03-2.25571660E-06 3.66573470E-10-2.31887220E-14 2 1.33765140E+05-5.92750820E+01 3.45668070E+00 6.52203930E-02-9.81413670E-05 3 7.20467620E-08-2.04470360E-11 1.36567790E+05 7.77198150E+00 4 C8H2 C 8H 2 G 298.150 5000.000 1000.000 1 1.70075240E+01 9.36568480E-03-3.04857180E-06 4.76535340E-10-2.91690320E-14 2 1.06280210E+05-5.92245640E+01 1.24704370E+00 7.83925260E-02-1.24161480E-04 3 9.83816970E-08-3.00639430E-11 1.09428910E+05 1.60482270E+01 4 FULVENE C 6H 6 G 300.000 3000.000 1000.000 1 6.77200914E+00 3.13218716E-02-1.59184022E-05 3.90819191E-09-3.76159282E-13 2 2.17961608E+04-1.33607366E+01-5.12356737E+00 7.04194584E-02-6.19442265E-05 3 2.54289584E-08-3.08083173E-12 2.46449647E+04 4.62284824E+01 4 l-C5H8 C 5H 8 G 298.150 3000.000 1000.000 1 1.94031140E+01 9.63254070E-03-1.56831470E-06 0.00000000E+00 0.00000000E+00 2 2.06355710E+02-8.07987130E+01-3.08820870E-01 4.83558980E-02-2.22847580E-05 3 0.00000000E+00 0.00000000E+00 7.29823290E+03 2.68287850E+01 4 l-C5H7 C 5H 7 G 298.150 3000.000 1000.000 1 1.89413530E+01 8.51024110E-03-1.40146430E-06 0.00000000E+00 0.00000000E+00 2 1.81091840E+04-7.84034700E+01-5.64571470E-01 4.81157960E-02-2.31311230E-05 3 0.00000000E+00 0.00000000E+00 2.49045740E+04 2.74390420E+01 4 c-C5H8 C 5H 8 G 200.000 6000.000 68.117 1 9.64282423E+00 2.42562834E-02-8.72089503E-06 1.41190868E-09-8.47267848E-14 2 -1.29253168E+03-3.01225606E+01 2.68980514E+00 2.09635533E-03 1.13034459E-04 3 -1.54077581E-07 6.27623564E-11 2.45828931E+03 1.53075040E+01 4 CH3OCHO C 2H 4O 2 G 300.000 4000.000 1000.000 1 3.56246925E+00 2.13840336E-02-1.09104918E-05 2.68258645E-09-2.58226040E-13 2 -4.54828637E+04 7.66604780E+00 3.18165958E+00 1.29116301E-02 1.89956238E-05 3 -3.09491532E-08 1.23192556E-11-4.49426632E+04 1.18817784E+01 4 DMM1 C 3H 7O 2 G 300.000 4000.000 1000.000 1 5.23983235E+00 3.28105683E-02-1.65200531E-05 4.01949701E-09-3.83735644E-13 2 -2.25111140E+04 7.31686636E-01 3.23177125E+00 2.81288257E-02 1.24968276E-05 3 -3.29724957E-08 1.42796475E-11-2.15198967E+04 1.34405193E+01 4 DMM2 C 3H 7O 2 G 300.000 4000.000 1000.000 1 4.87327619E+00 3.33846241E-02-1.68693583E-05 4.11567304E-09-3.93735712E-13 2 -2.13740971E+04 4.07198928E+00 3.73209468E+00 2.35994293E-02 2.29051460E-05 3 -4.26658671E-08 1.75392123E-11-2.04905000E+04 1.29630317E+01 4 DMM C 3H 8O 2 G 300.000 4000.000 1000.000 1 3.24968189E+00 3.89286427E-02-1.97617640E-05 4.83763516E-09-4.63956598E-13 2 -4.58533269E+04 9.11719274E+00 3.96100415E+00 1.80512853E-02 4.32023605E-05 3 -6.27007405E-08 2.42759643E-11-4.51783795E+04 9.92602373E+00 4 CH3OCH2 C 2H 5O 1 G 300.000 5000.000 1376.000 1 8.17137842E+00 1.10086181E-02-3.82352277E-06 5.99637202E-10-3.50317513E-14 2 -2.91614478E+03-1.78650856E+01 2.91327415E+00 2.03364659E-02-9.59712342E-06 3 2.07478525E-09-1.71343362E-13-6.85171134E+02 1.16066817E+01 4 CH3OCO C 2H 3O 2 G 300.000 4000.000 1000.000 1 4.85189680E+00 1.34944030E-02-5.72169390E-06 1.14476780E-09-8.81819170E-14 2 -2.68060590E+04 2.80681920E+00 1.76828610E+00 2.71814880E-02-3.63629550E-05 3 3.37004980E-08-1.26061260E-11-2.59875760E+04 1.80187660E+01 4 CH3OCH2O C 2H 5O 2 G 300.000 5000.000 2012.000 1 8.60261845E+00 1.35772195E-02-4.84661602E-06 7.77766193E-10-4.62633624E-14 2 -2.13762444E+04-1.75775023E+01 3.25889339E+00 2.22146359E-02-7.78556340E-06 3 -2.41484158E-10 4.51914496E-13-1.92377212E+04 1.23680069E+01 4 C12H8A C 12H 8 G 300.000 5000.000 1403.000 1 2.76084357E+01 2.58970568E-02-8.96396991E-06 1.40340023E-09-8.19162718E-14 2 1.76013063E+04-1.29907331E+02-1.03455978E+01 1.27178065E-01-1.13761164E-04 3 5.08965892E-08-8.99713706E-12 2.93924490E+04 6.92405711E+01 4 C12H8B C 12H 8 G 300.000 5000.000 1401.000 1 2.81037851E+01 2.52819366E-02-8.70670593E-06 1.35838162E-09-7.90929668E-14 2 3.14307726E+04-1.28118655E+02-6.09908009E+00 1.17336938E-01-1.05143501E-04 3 4.75615843E-08-8.52376697E-12 4.20183462E+04 5.11354753E+01 4 C12H9 C 12H 9 G 300.000 5000.000 1401.000 1 2.84978264E+01 2.76677553E-02-9.57018534E-06 1.49756964E-09-8.73816519E-14 2 2.03329226E+04-1.34408183E+02-1.03379311E+01 1.31025769E-01-1.16480526E-04 3 5.20773603E-08-9.22750700E-12 3.24541817E+04 6.95123229E+01 4 CH3OCH3 C 2H 6O 1 G 200.000 6000.000 1000.000 1 5.64838800E+00 1.63382200E-02-5.86802680E-06 9.46834620E-10-5.66501690E-14 2 -2.51007220E+04-5.96232670E+00 5.30557890E+00-2.14211600E-03 5.30859490E-05 3 -6.23130440E-08 2.30723970E-11-2.39799100E+04 7.13426490E-01 4 CH3CH2O C 2H 5O 1 G 300.000 5000.000 1000.000 1 6.01143460E+00 1.21652190E-02-4.04496040E-06 5.90765880E-10-3.09695950E-14 2 -4.93669920E+03-6.80334280E+00 1.73025040E+00 1.69084890E-02 3.99962210E-06 3 -1.37111800E-08 5.76436030E-12-3.29224830E+03 1.73229520E+01 4 C2H5OH C 2H 6O 1 G 300.000 5000.000 1000.000 1 6.56243650E+00 1.52042220E-02-5.38967950E-06 8.62250110E-10-5.12897870E-14 2 -3.15256210E+04-9.47302020E+00 4.85869570E+00-3.74017260E-03 6.95553780E-05 3 -8.86547960E-08 3.51688350E-11-2.99961320E+04 4.80185450E+00 4 CH2HCO O 1H 3C 2 G 300.000 5000.000 1000.000 1 5.97567000E+00 8.13059100E-03-2.74362400E-06 4.07030400E-10-2.17601700E-14 2 4.90321800E+02-5.04525100E+00 3.40906200E+00 1.07385700E-02 1.89149200E-06 3 -7.15858300E-09 2.86738500E-12 1.52147700E+03 9.55829000E+00 4 CH3HCO C 2O 1H 4 G 300.000 5000.000 1000.000 1 5.86865000E+00 1.07942400E-02-3.64553000E-06 5.41291200E-10-2.89684400E-14 2 -2.26456900E+04-6.01294600E+00 2.50569500E+00 1.33699100E-02 4.67195300E-06 3 -1.12814000E-08 4.26356600E-12-2.12458900E+04 1.33508900E+01 4 CH3CHOH C 2H 5O 1 G 300.000 5000.000 1524.000 1 7.95432747E+00 1.05008170E-02-3.50631590E-06 5.36174608E-10-3.07978459E-14 2 -8.62199768E+03-1.90411129E+01 2.10026806E+00 1.92626679E-02-5.17437436E-06 3 -1.96190582E-09 9.36397060E-13-6.12873036E+03 1.40909302E+01 4 C2H4OH C 2H 5O 1 G 300.000 5000.000 1405.000 1 8.75544496E+00 9.49453147E-03-3.08803575E-06 4.63537621E-10-2.62730044E-14 2 -8.09602047E+03-2.03271929E+01 7.76157606E-01 2.91002514E-02-2.13980569E-05 3 8.16833894E-09-1.25591600E-12-5.46808396E+03 2.21060185E+01 4 C2H4OCH2OH C 3H 7O 2 G 300.000 3000.000 1000.000 1 6.56187105E+00 3.07553858E-02-1.52921609E-05 3.68763838E-09-3.49797057E-13 2 -2.73913446E+04-5.64203228E+00 2.23502289E+00 3.75454825E-02-7.45075334E-06 3 -1.59658244E-08 8.99751180E-12-2.60300966E+04 1.77498965E+01 4 DEM C 5H 12O 2 G 300.000 3000.000 1000.000 1 1.42497660E+01 3.43389960E-02-1.17853870E-05 1.89366340E-09-1.17316120E-13 2 -5.68122730E+04-4.45483020E+01-3.87503580E+00 8.55079220E-02-5.68049580E-05 3 1.21621620E-08 1.56592010E-12-5.21691840E+04 4.81506160E+01 4 C2H5OCH2OH C 3H 8O 2 G 300.000 3000.000 1000.000 1 4.68542580E+00 3.02379970E-02-1.12112010E-05 1.90270870E-09-1.22480870E-13 2 -5.04402810E+04 6.28085710E+00-2.86619210E+00 5.90427850E-02-4.25562900E-05 3 1.13126620E-08 5.36154130E-13-4.93269140E+04 4.20120320E+01 4 C2H5OCH2O C 3H 7O 2 G 300.000 3000.000 1000.000 1 6.41595600E+00 2.43228000E-02-8.00711040E-06 1.25118490E-09-7.61378060E-14 2 -2.51514690E+04-4.07167820E+00-4.15241810E+00 6.26873000E-02-5.23588020E-05 3 1.97479950E-08-2.02583460E-12-2.32157110E+04 4.70652310E+01 4 C2H5OCHO C 3H 6O 2 G 300.000 5000.000 1000.000 1 -5.74095340E+00 3.92344370E-02-1.59828760E-05 2.89659610E-09-1.95196600E-13 2 -2.23062580E+04 6.79577100E+01-1.39981270E+00 5.03103920E-02-4.77058380E-05 3 2.22159090E-08-3.24949230E-12-2.58300230E+04 3.70795060E+01 4 C2H5OCH2 C 3H 7O 1 G 300.000 5000.000 1000.000 1 1.36804280E+01 1.05408510E-02-2.46088190E-06 2.97765030E-10-1.51068190E-14 2 -9.93847850E+03-4.59342610E+01-1.86577260E-01 4.89858430E-02-4.84088200E-05 3 3.00813630E-08-8.42075450E-12-5.74276070E+03 2.65581400E+01 4 C2H5OCO C 3H 5O 2 G 300.000 5000.000 1000.000 1 -5.74095340E+00 3.92344370E-02-1.59828760E-05 2.89659610E-09-1.95196600E-13 2 -2.23062580E+04 6.79577100E+01-1.39981270E+00 5.03103920E-02-4.77058380E-05 3 2.22159090E-08-3.24949230E-12-2.58300230E+04 3.70795060E+01 4 CH3CH2OCHOCH2CH3 C 5H 11O 2 G 300.000 5000.000 1000.000 1 1.61622220E+01 2.73065050E-02-8.17615270E-06 1.19333740E-09-6.92494560E-14 2 -3.55222460E+04-5.24007950E+01-4.96438880E+00 9.69893710E-02-9.36240900E-05 3 4.85996560E-08-1.05785370E-11-3.05041460E+04 5.34029880E+01 4 CH3CHOCH2OCH2CH3 C 5H 11O 2 G 300.000 5000.000 1000.000 1 1.59668410E+01 2.76918670E-02-8.34043390E-06 1.22098940E-09-7.09203480E-14 2 -3.54926680E+04-5.07262340E+01-3.99379870E+00 9.01063010E-02-7.82571660E-05 3 3.46072040E-08-5.98251830E-12-3.05979020E+04 5.00500720E+01 4 CH2CH2OCH2OCH2CH3 C 5H 11O 2 G 300.000 5000.000 1000.000 1 1.65694730E+01 2.72192210E-02-8.19321390E-06 1.19984600E-09-6.97595190E-14 2 -3.27470230E+04-5.42556690E+01-4.78496500E+00 9.48161710E-02-8.55577310E-05 3 3.96017510E-08-7.35129410E-12-2.75470570E+04 5.33606340E+01 4 CH2CH2OCH2OH C 3H 7O 2 G 300.000 5000.000 1000.000 1 7.39339260E+00 2.22649630E-02-7.02777560E-06 1.06619760E-09-6.35943460E-14 2 -2.65005570E+04-6.21055980E+00-3.64847140E+00 6.74641130E-02-6.91756360E-05 3 3.66208010E-08-7.62631100E-12-2.47184220E+04 4.59778590E+01 4 C3H5O C 3H 5O 1 G 200.000 6000.000 1000.000 1 7.54410697E+00 1.43443222E-02-5.08381081E-06 8.13200521E-10-4.83673315E-14 2 -7.48672286E+03-1.14792587E+01 4.70187196E+00 5.51653762E-03 4.27505858E-05 3 -5.94680816E-08 2.40685378E-11-5.92845491E+03 7.12932590E+00 4 C3H6O C 3H 6O 1 G 200.000 6000.000 1000.000 1 7.29796974E+00 1.75656913E-02-6.31678065E-06 1.02025553E-09-6.10903592E-14 2 -2.95368927E+04-1.27591704E+01 5.55638920E+00-2.83863547E-03 7.05722951E-05 3 -8.78130984E-08 3.40290951E-11-2.78325393E+04 2.31960221E+00 4 C2H5OCH2OCH2 C 4H 9O 2 G 200.000 6000.000 1000.000 1 1.47176280E+01 2.11568010E-02-6.15706090E-06 8.82187050E-10-5.06406810E-14 2 -3.00636950E+04-4.68815690E+01-3.21413250E+00 7.78788550E-02-7.29411690E-05 3 3.64319850E-08-7.60278470E-12-2.56086130E+04 4.36947480E+01 4 FULVENYL C 6H 5 G 200.000 6000.000 1000.000 1 1.35457740E+01 1.52825050E-02-4.79126540E-06 7.22043980E-10-4.27969020E-14 2 4.51105550E+04-5.01165010E+01-5.27701280E+00 7.26236400E-02-5.69487130E-05 3 1.15904380E-08 2.71857750E-12 4.93792150E+04 4.43311500E+01 4 C10H10 C 10H 10 G 300.000 5000.000 1000.000 1 1.96542923E+01 3.33886286E-02-1.20413130E-05 1.94963753E-09-1.16973259E-13 2 2.53473433E+04-8.08051980E+01 1.92659259E+00 2.78897531E-02 1.32941165E-04 3 -2.10257150E-07 9.03339117E-11 3.24585081E+04 2.27839249E+01 4 PHCH2 C 7H 7 G 300.000 5000.000 1000.000 1 1.47230520E+01 2.30342440E-02-8.48473590E-06 1.39169620E-09-8.42479670E-14 2 1.79901890E+04-5.59509890E+01-1.23038360E+00 4.89863760E-02 1.38155180E-05 3 -6.25872330E-08 3.15957310E-11 2.31928770E+04 3.05554950E+01 4 l-C10H7 C 10H 7 G 200.000 6000.000 1000.000 1 2.00959894E+01 2.63995288E-02-9.54744190E-06 1.54881511E-09-9.30556695E-14 2 6.51277376E+04-8.23946362E+01-2.07613880E+00 7.07561989E-02-2.27951149E-06 3 -6.32032786E-08 3.52065658E-11 7.18269865E+04 3.55334903E+01 4 C6H4CHCH2 C 8H 7 G 300.000 5000.000 1000.000 1 1.57334515E+01 2.38965492E-02-8.60829763E-06 1.39223384E-09-8.35065775E-14 2 4.08827573E+04-5.82476667E+01 1.17830774E+00 3.40765502E-02 5.85065530E-05 3 -1.10953244E-07 4.95222636E-11 4.61414992E+04 2.36053284E+01 4 C6H5CCH2 C 8H 7 G 300.000 5000.000 1000.000 1 1.61678053E+01 2.34869894E-02-8.45465097E-06 1.36664033E-09-8.19389188E-14 2 3.67356818E+04-5.98456163E+01 5.95576002E-01 4.31715811E-02 3.39695049E-05 3 -8.55153149E-08 4.02634981E-11 4.19756314E+04 2.57011560E+01 4 C6H5CHCHrot C 8H 7 G 300.000 5000.000 1000.000 1 1.60668682E+01 2.35522834E-02-8.47352807E-06 1.36928204E-09-8.20829942E-14 2 3.98109546E+04-6.01469382E+01 2.78678850E-01 4.12517677E-02 4.27417783E-05 3 -9.66212597E-08 4.47818574E-11 4.52024803E+04 2.70544015E+01 4 C6H5CHCH C 8H 7 G 300.000 5000.000 1000.000 1 1.60668682E+01 2.35522834E-02-8.47352807E-06 1.36928204E-09-8.20829942E-14 2 3.98109546E+04-6.01469382E+01 2.78678850E-01 4.12517677E-02 4.27417783E-05 3 -9.66212597E-08 4.47818574E-11 4.52024803E+04 2.70544015E+01 4 C9H7a C 9H 7 G 300.000 5000.000 1000.000 1 1.85549761E+01 2.50350502E-02-9.14573755E-06 1.49348099E-09-9.01328268E-14 2 2.57211482E+04-7.63004782E+01-2.66986010E+00 6.21770959E-02 1.50674040E-05 3 -7.96461960E-08 4.09191931E-11 3.23869684E+04 3.78611069E+01 4 C9H7b C 9H 7 G 300.000 6000.000 1000.000 1 1.85549761E+01 2.50350502E-02-9.14573755E-06 1.49348099E-09-9.01328268E-14 2 2.57211482E+04-7.63004782E+01-2.66986010E+00 6.21770959E-02 1.50674040E-05 3 -7.96461960E-08 4.09191931E-11 3.23869684E+04 3.78611069E+01 4 C6H5C3H2 C 9H 7 G 300.000 5000.000 1000.000 1 1.95639570E+01 2.06089750E-02-6.15657150E-06 8.97995510E-10-5.21346000E-14 2 5.59650160E+04-7.66024400E+01-3.08374570E+00 8.29196500E-02-6.82902900E-05 3 2.80033650E-08-4.68476260E-12 6.23188090E+04 4.07215690E+01 4 VALS0 C 10H 10 G 300.000 5000.000 1000.000 1 1.96542923E+01 3.33886286E-02-1.20413130E-05 1.94963753E-09-1.16973259E-13 2 2.53473433E+04-8.08051980E+01 1.92659259E+00 2.78897531E-02 1.32941165E-04 3 -2.10257150E-07 9.03339117E-11 3.24585081E+04 2.27839249E+01 4 VALC10H9 C 10H 9 G 300.000 5000.000 1000.000 1 1.97227364E+01 3.05121625E-02-1.10537483E-05 1.79050874E-09-1.07387763E-13 2 4.42281159E+04-7.53736816E+01 2.29508183E+00 4.52323197E-02 5.98076375E-05 3 -1.21133405E-07 5.46626377E-11 5.04522033E+04 2.21435730E+01 4 C10H7O-1 C 10H 7O 1 G 300.000 5000.000 1000.000 1 2.55199785E+01 2.25375617E-02-7.79622686E-06 1.22014387E-09-7.12043903E-14 2 -9.13287721E+02-1.15169184E+02-7.45889821E+00 1.10408595E-01-9.86444941E-05 3 4.41246608E-08-7.80459565E-12 9.35231821E+03 5.79329757E+01 4 C10H7O-2 C 10H 7O 1 G 300.000 5000.000 1000.000 1 2.55976281E+01 2.24775925E-02-7.77612184E-06 1.21700823E-09-7.10201185E-14 2 9.06605861E+02-1.15554102E+02-7.30371611E+00 1.10120287E-01-9.82564465E-05 3 4.38428145E-08-7.73044601E-12 1.11390084E+04 5.71293774E+01 4 C10H7a C 10H 7 G 300.000 5000.000 1000.000 1 2.32134837E+01 2.19245132E-02-7.57801031E-06 1.18526564E-09-6.91369406E-14 2 3.75456274E+04-1.03911378E+02-7.74269427E+00 1.04220941E-01-9.25076899E-05 3 4.12403544E-08-7.28199643E-12 4.72057155E+04 5.86484815E+01 4 C10H7*2 C 10H 7 G 300.000 5000.000 1000.000 1 2.32356550E+01 2.19168575E-02-7.57777612E-06 1.18547456E-09-6.91588767E-14 2 3.76662306E+04-1.04074200E+02-7.71898395E+00 1.04275854E-01-9.26741654E-05 3 4.13767346E-08-7.31737931E-12 4.73225871E+04 5.84596982E+01 4 VALS4 C 10H 9 G 300.000 5000.000 1000.000 1 1.97227364E+01 3.05121625E-02-1.10537483E-05 1.79050874E-09-1.07387763E-13 2 4.42281159E+04-7.53736816E+01 2.29508183E+00 4.52323197E-02 5.98076375E-05 3 -1.21133405E-07 5.46626377E-11 5.04522033E+04 2.21435730E+01 4 VALS3 C 10H 9 G 300.000 5000.000 1000.000 1 1.97227364E+01 3.05121625E-02-1.10537483E-05 1.79050874E-09-1.07387763E-13 2 4.42281159E+04-7.53736816E+01 2.29508183E+00 4.52323197E-02 5.98076375E-05 3 -1.21133405E-07 5.46626377E-11 5.04522033E+04 2.21435730E+01 4 VALS2 C 10H 9 G 300.000 5000.000 1000.000 1 1.97227364E+01 3.05121625E-02-1.10537483E-05 1.79050874E-09-1.07387763E-13 2 4.42281159E+04-7.53736816E+01 2.29508183E+00 4.52323197E-02 5.98076375E-05 3 -1.21133405E-07 5.46626377E-11 5.04522033E+04 2.21435730E+01 4 VALS1 C 10H 9 G 300.000 5000.000 1000.000 1 1.95200250E+01 3.16330790E-02-1.06661220E-05 1.69368430E-09-1.04134560E-13 2 4.29767700E+04-7.74975890E+01-6.56485750E+00 1.06748180E-01-8.40770010E-05 3 2.85706730E-08-2.61119970E-12 4.97565620E+04 5.59485050E+01 4 C10H9a C 10H 9 G 300.000 5000.000 1000.000 1 1.97227364E+01 3.05121625E-02-1.10537483E-05 1.79050874E-09-1.07387763E-13 2 4.42281159E+04-7.53736816E+01 2.29508183E+00 4.52323197E-02 5.98076375E-05 3 -1.21133405E-07 5.46626377E-11 5.04522033E+04 2.21435730E+01 4 C10H9b C 10H 9 G 300.000 5000.000 1000.000 1 1.97227364E+01 3.05121625E-02-1.10537483E-05 1.79050874E-09-1.07387763E-13 2 4.42281159E+04-7.53736816E+01 2.29508183E+00 4.52323197E-02 5.98076375E-05 3 -1.21133405E-07 5.46626377E-11 5.04522033E+04 2.21435730E+01 4 C10H9c C 10H 9 G 300.000 5000.000 1000.000 1 2.65244750E+01 2.37225740E-02-7.49371430E-06 1.13649020E-09-6.77165710E-14 2 3.15103200E+04-1.45784070E+02-2.17385960E+00 1.03760940E-01-7.89928160E-05 3 2.02245010E-08 9.91735660E-13 3.90386090E+04 1.54065250E+00 4 C10H9d C 10H 9 G 300.000 5000.000 1000.000 1 2.48902110E+01 2.15469540E-02-6.07812720E-06 8.50686190E-10-4.80108170E-14 2 4.48587700E+04-1.04050920E+02-2.73148130E+00 9.59563630E-02-7.67719390E-05 3 2.84903600E-08-3.78204370E-12 5.26772500E+04 3.94107480E+01 4 C10H9e C 10H 9 G 300.000 5000.000 1000.000 1 2.42293870E+01 2.37029590E-02-7.09345980E-06 1.03581440E-09-6.01751520E-14 2 2.08183010E+04-1.18237440E+02-2.42912440E+00 8.79982860E-02-5.68390930E-05 3 1.22281780E-08 8.47450150E-13 2.89314100E+04 2.25328240E+01 4 A2CH2-1f* C 11H 9 G 300.000 5000.000 1000.000 1 2.18977539E+01 3.26102636E-02-1.18401218E-05 1.92574628E-09-1.15903442E-13 2 2.24571098E+04-9.41050741E+01-2.53234304E+00 7.32920338E-02 2.02974707E-05 3 -9.36547823E-08 4.70753594E-11 3.02906705E+04 3.79638513E+01 4 A2CH2-2f* C 11H 9 G 300.000 5000.000 1000.000 1 2.18977539E+01 3.26102636E-02-1.18401218E-05 1.92574628E-09-1.15903442E-13 2 2.24571098E+04-9.41050741E+01-2.53234304E+00 7.32920338E-02 2.02974707E-05 3 -9.36547823E-08 4.70753594E-11 3.02906705E+04 3.79638513E+01 4 A2CH2-1f C 11H 8 G 300.000 5000.000 1000.000 1 2.18977539E+01 3.26102636E-02-1.18401218E-05 1.92574628E-09-1.15903442E-13 2 2.24571098E+04-9.41050741E+01-2.53234304E+00 7.32920338E-02 2.02974707E-05 3 -9.36547823E-08 4.70753594E-11 3.02906705E+04 3.79638513E+01 4 A2CH2-2f C 11H 8 G 300.000 5000.000 1000.000 1 2.18977539E+01 3.26102636E-02-1.18401218E-05 1.92574628E-09-1.15903442E-13 2 2.24571098E+04-9.41050741E+01-2.53234304E+00 7.32920338E-02 2.02974707E-05 3 -9.36547823E-08 4.70753594E-11 3.02906705E+04 3.79638513E+01 4 A2CH3-1 C 11H 10 G 300.000 5000.000 1000.000 1 2.17939213E+01 3.60214098E-02-1.33228698E-05 2.19304403E-09-1.33071380E-13 2 3.16261439E+03-9.48675403E+01-1.03043715E+00 6.03358177E-02 5.45655719E-05 3 -1.22769251E-07 5.54507327E-11 1.13241014E+04 3.22970611E+01 4 A2CH3-2 C 11H 10 G 300.000 5000.000 1000.000 1 2.17939213E+01 3.60214098E-02-1.33228698E-05 2.19304403E-09-1.33071380E-13 2 3.16261439E+03-9.48675403E+01-1.03043715E+00 6.03358177E-02 5.45655719E-05 3 -1.22769251E-07 5.54507327E-11 1.13241014E+04 3.22970611E+01 4 A2CH2-1 C 11H 9 G 300.000 5000.000 1000.000 1 2.18977539E+01 3.26102636E-02-1.18401218E-05 1.92574628E-09-1.15903442E-13 2 2.24571098E+04-9.41050741E+01-2.53234304E+00 7.32920338E-02 2.02974707E-05 3 -9.36547823E-08 4.70753594E-11 3.02906705E+04 3.79638513E+01 4 A2CH2-2 C 11H 9 G 300.000 5000.000 1000.000 1 2.18977539E+01 3.26102636E-02-1.18401218E-05 1.92574628E-09-1.15903442E-13 2 2.24571098E+04-9.41050741E+01-2.53234304E+00 7.32920338E-02 2.02974707E-05 3 -9.36547823E-08 4.70753594E-11 3.02906705E+04 3.79638513E+01 4 C16H10 C 16H 10 G 300.000 5000.000 1393.000 1 3.61459490E+01 3.43535281E-02-1.19815211E-05 1.88549603E-09-1.10454694E-13 2 1.72902637E+04-1.76942587E+02-1.03602843E+01 1.51242775E-01-1.25613062E-04 3 5.25039366E-08-8.78103946E-12 3.24950912E+04 6.97013658E+01 4 C10H7* C 10H 7 G 200.000 6000.000 1000.000 1 2.00959894E+01 2.63995288E-02-9.54744190E-06 1.54881511E-09-9.30556695E-14 2 6.51277376E+04-8.23946362E+01-2.07613880E+00 7.07561989E-02-2.27951149E-06 3 -6.32032786E-08 3.52065658E-11 7.18269865E+04 3.55334903E+01 4 HCOOH H 2O 2C 1 G 300.000 5000.000 1000.000 1 5.77529720E+00 7.57862250E-03-3.11514400E-06 5.48876720E-10-3.50436610E-14 2 -4.81860550E+04-6.46093180E+00 2.14028450E+00 1.10242520E-02 2.99307250E-06 3 -8.55365200E-09 3.14867660E-12-4.66710350E+04 1.43873560E+01 4 CH3COOH C 2H 4O 2 G 200.000 6000.000 1000.000 1 7.67084601E+00 1.35152602E-02-5.25874333E-06 8.93184479E-10-5.53180543E-14 2 -5.57560970E+04-1.54677315E+01 2.78950201E+00 9.99941719E-03 3.42572245E-05 3 -5.09031329E-08 2.06222185E-11-5.34752488E+04 1.41053123E+01 4 CH3CO2 C 2H 3O 2 G 200.000 6000.000 1000.000 1 7.00171955E+00 1.01977290E-02-3.65621800E-06 5.89475086E-10-3.52561321E-14 2 -2.26135780E+04-9.05267669E+00 4.75563598E+00 7.80915313E-03 1.62272935E-05 3 -2.41210787E-08 9.42644561E-12-2.15157456E+04 4.78096491E+00 4 CH2COOH C 2H 3O 2 G 200.000 6000.000 1000.000 1 7.00171955E+00 1.01977290E-02-3.65621800E-06 5.89475086E-10-3.52561321E-14 2 -2.26135780E+04-9.05267669E+00 4.75563598E+00 7.80915313E-03 1.62272935E-05 3 -2.41210787E-08 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9.17611283E+00 9.92733806E-03-3.40152936E-06 5.28774017E-10-3.07070301E-14 2 1.68089874E+04-1.81372249E+01 3.21451511E+00 2.28290618E-02-1.43850068E-05 3 5.01181651E-09-7.77308046E-13 1.90553868E+04 1.43679329E+01 4 CH3CHOCHO C 3H 5O 2 G 300.000 5000.000 1395.000 1 1.27827539E+01 1.21529347E-02-4.21228103E-06 6.59844007E-10-3.85228684E-14 2 -2.15946846E+04-3.94512036E+01 5.06096897E-01 4.26121702E-02-3.37628379E-05 3 1.39422914E-08-2.35317319E-12-1.74952136E+04 2.58742916E+01 4 CH2CHCO C 3H 3O 1 G 300.000 5000.000 1000.000 1 6.44320700E+00 1.45456800E-02-5.38508200E-06 9.12238200E-10-5.86070900E-14 2 5.53914000E+03-9.11777100E+00 8.08873400E-01 1.51905800E-02 1.27107900E-05 3 -1.77785800E-08 5.50698600E-12 8.37865200E+03 2.49488700E+01 4 C10H7*1 C 10H 7 G 300.000 5000.000 1000.000 1 2.32134837E+01 2.19245132E-02-7.57801031E-06 1.18526564E-09-6.91369406E-14 2 3.75456274E+04-1.03911378E+02-7.74269427E+00 1.04220941E-01-9.25076899E-05 3 4.12403544E-08-7.28199643E-12 4.72057155E+04 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1.33505150E-01-9.73103160E-05 3 3.42829910E-08-4.78937070E-12 3.09915700E+04 6.58134840E+01 4 OC6H4O2 C 6H 4O 2 G 300.000 5000.000 1400.000 1 1.77485076E+01 1.38956103E-02-4.82034051E-06 7.55769896E-10-4.41585090E-14 2 -1.93533750E+04-6.94109459E+01-1.94627533E+00 6.57108019E-02-5.77297157E-05 3 2.54695083E-08-4.45859154E-12-1.31518231E+04 3.42072507E+01 4 PC6H4O2 C 6H 4O 2 G 300.000 5000.000 1401.000 1 1.76914748E+01 1.39100396E-02-4.81796721E-06 7.54647527E-10-4.40631576E-14 2 -2.29852612E+04-7.08099668E+01-1.92864388E+00 6.52921555E-02-5.69433365E-05 3 2.49150818E-08-4.32502466E-12-1.67931041E+04 3.24832281E+01 4 C6H3O2 C 6H 3O 2 G 300.000 5000.000 1399.000 1 1.71475488E+01 1.18212204E-02-4.09721280E-06 6.42149444E-10-3.75138801E-14 2 6.28542860E+03-6.56818284E+01-6.76596912E-02 5.64055762E-02-4.87046507E-05 3 2.10109517E-08-3.59431524E-12 1.17586571E+04 2.51115372E+01 4 C6H3O3 C 6H 3O 3 G 300.000 5000.000 1393.000 1 1.78869273E+01 1.39719289E-02-4.88924644E-06 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3.24592632E+01 2.94561329E-02-1.02023235E-05 1.59803996E-09-9.33111464E-14 2 3.82894894E+04-1.54957971E+02-1.09120537E+01 1.44627958E-01-1.28798224E-04 3 5.73715648E-08-1.01060264E-11 5.18219254E+04 7.28191713E+01 4 A3*9 C 14H 9 G 300.000 5000.000 1401.000 1 3.23091706E+01 2.95756612E-02-1.02418755E-05 1.60404506E-09-9.36541706E-14 2 3.93266179E+04-1.54092471E+02-1.08338659E+01 1.43759844E-01-1.27400954E-04 3 5.65119210E-08-9.92057090E-12 5.28246534E+04 7.26189092E+01 4 PYRENE C 16H 10 G 300.000 5000.000 1401.000 1 3.65839677E+01 3.36764102E-02-1.16783938E-05 1.83077466E-09-1.06963777E-13 2 9.29809483E+03-1.81272070E+02-1.29758980E+01 1.63790064E-01-1.43851166E-04 3 6.31057915E-08-1.09568047E-11 2.48866399E+04 7.94950474E+01 4 PYRENE*1 C 16H 9 G 300.000 5000.000 1401.000 1 3.63345177E+01 3.13968020E-02-1.09044660E-05 1.71125597E-09-1.00056355E-13 2 4.05143093E+04-1.77494305E+02-1.20603441E+01 1.59247554E-01-1.41562602E-04 3 6.26071650E-08-1.09305161E-11 5.56473533E+04 7.68451211E+01 4 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1.28649401E-09-7.51660931E-14 2 4.89445491E+04-1.26433916E+02-9.18225753E+00 1.21652543E-01-1.10229668E-04 3 4.97449695E-08-8.84730241E-12 6.02194179E+04 6.48400542E+01 4 CH3O2H C 1H 4O 2 G 300.000 1500.000 1000.000 1 8.27824900E+00 4.62032870E-03 1.67630760E-06 1.06589820E-11-6.29832420E-13 2 -1.78020370E+04-1.54964740E+01 3.52652930E+00 1.52248250E-02-1.08534500E-06 3 -6.62836490E-09 2.91806730E-12-1.64818380E+04 9.42960580E+00 4 CH3O2 C 1H 3O 2 G 300.000 1500.000 1000.000 1 7.37686570E+00 4.10379210E-03 1.47355060E-06-1.07744210E-11-5.78059150E-13 2 6.17599450E+01-1.18394780E+01 2.69330160E+00 1.53873840E-02-2.10027350E-06 3 -7.46213370E-09 3.84709570E-12 1.27261130E+03 1.23942530E+01 4 C2N2 C 2N 2 G 300.000 5000.000 1000.000 1 6.54800000E+00 3.98471000E-03-1.63422000E-06 3.03860000E-10-2.11100000E-14 2 3.49072000E+04-9.73600000E+00 4.26546000E+00 1.19225700E-02-1.34201400E-05 3 9.19230000E-09-2.77894000E-12 3.54789000E+04 1.71300000E+00 4 H2NO H 2N 1O 1 G 300.000 4000.000 1500.000 1 5.67334600E+00 2.29883700E-03-1.77444600E-07-1.10348200E-10 1.85976200E-14 2 5.56932500E+03-6.15354000E+00 2.53059000E+00 8.59603500E-03-5.47103000E-06 3 2.27624900E-09-4.64807300E-13 6.86803000E+03 1.12665100E+01 4 HOCN H 1C 1N 1O 1G 300.000 4000.000 1400.000 1 6.02211200E+00 1.92953000E-03-1.45502900E-07-1.04581100E-10 1.79481400E-14 2 -4.04032100E+03-5.86643300E+00 3.78942400E+00 5.38798100E-03-6.51827000E-07 3 -1.42016400E-09 5.36796900E-13-3.13533500E+03 6.66705200E+00 4 HONO H 1N 1O 2 G 300.000 5000.000 1000.000 1 5.48689300E+00 4.21806500E-03-1.64914300E-06 2.97187700E-10-2.02114800E-14 2 -1.12686500E+04-2.99700200E+00 2.29041300E+00 1.40992200E-02-1.36787200E-05 3 7.49878000E-09-1.87690500E-12-1.04319500E+04 1.32807700E+01 4 NCN C 1N 2 G 300.000 4000.000 1500.000 1 6.65212100E+00 6.10803400E-04-1.38972700E-07 2.69554900E-12 1.66994400E-15 2 5.17240300E+04-1.13851700E+01 3.10127000E+00 9.98167400E-03-9.92070100E-06 3 4.75891900E-09-8.96862600E-13 5.28575700E+04 7.31757900E+00 4 NCO C 1N 1O 1 G 300.000 4000.000 1400.000 1 6.07234600E+00 9.22782900E-04-9.84557400E-08-4.76412300E-11 9.09044500E-15 2 1.35982000E+04-8.50729300E+00 3.35959300E+00 5.39323900E-03-8.14458500E-07 3 -1.91286800E-09 7.83679400E-13 1.46280900E+04 6.54969400E+00 4 CN C 1N 1 G 300.000 5000.000 1000.000 1 3.72012000E+00 1.51835100E-04 1.98738100E-07-3.79837100E-11 1.32823000E-15 2 5.11162600E+04 2.88859700E+00 3.66320400E+00-1.15652900E-03 2.16340900E-06 3 1.85420800E-10-8.21469500E-13 5.12811800E+04 3.73901600E+00 4 H2CN H 2C 1N 1 G 300.000 4000.000 1000.000 1 5.20970300E+00 2.96929100E-03-2.85558900E-07-1.63555000E-10 3.04325900E-14 2 2.76771100E+04-4.44447800E+00 2.85166100E+00 5.69523300E-03 1.07114000E-06 3 -1.62261200E-09-2.35110800E-13 2.86378200E+04 8.99275100E+00 4 HCN H 1C 1N 1 G 300.000 4000.000 1000.000 1 3.42645700E+00 3.92419000E-03-1.60113800E-06 3.16196600E-10-2.43285000E-14 2 1.48555200E+04 3.60779500E+00 2.41778700E+00 9.03185600E-03-1.10772700E-05 3 7.98014100E-09-2.31114100E-12 1.50104400E+04 8.22289100E+00 4 HCNO H 1C 1N 1O 1G 250.000 4000.000 1000.000 1 6.69241200E+00 2.36836000E-03-2.37151000E-07-1.27550300E-10 2.40713700E-14 2 1.69473700E+04-1.24543400E+01 3.18485900E+00 9.75231600E-03-1.28020300E-06 3 -6.16310400E-09 3.22627500E-12 1.79790700E+04 6.12384400E+00 4 HNCO H 1C 1N 1O 1G 300.000 4000.000 1400.000 1 6.54530700E+00 1.96576000E-03-1.56266400E-07-1.07431800E-10 1.87468000E-14 2 -1.66477300E+04-1.00388000E+01 3.85846700E+00 6.39034200E-03-9.01662800E-07 3 -1.89822400E-09 7.65138000E-13-1.56234300E+04 4.88249300E+00 4 C6H5CH C 7H 6 G 300.000 5000.000 1404.000 1 1.75286289E+01 1.59878206E-02-5.49454979E-06 8.56118588E-10-4.98053729E-14 2 4.73041322E+04-7.15174971E+01-5.94812574E+00 8.03020198E-02-7.38766020E-05 3 3.39798674E-08-6.14844599E-12 5.44384047E+04 5.10879361E+01 4 END