CKReader version 1.0 http://www.cantera.org Mon Aug 18 10:19:08 2014 input file: chem.inp species database: therm.dat debugging disabled. reading elements... 1. O 15.9994 2. H 1.00797 3. C 12.0112 4. N 14.0067 5. AR 39.9480 read 5 elements. reading species... 1. H2 2. H 3. O 4. O2 5. OH 6. H2O 7. HO2 8. H2O2 9. CH3 10. CH4 11. CO 12. CO2 13. CH2O 14. C2H2 15. C2H4 16. C2H6 17. HCCO 18. CH2CO 19. CH3CHO 20. aC3H5 21. C3H6 22. N2 read 22 species. looking up species definitions... reading default temperature ranges from therm.dat default Tlow, Tmid, Thigh: 298.00 1000.00 5000.00 no THERMO section in input file. searching external database therm.dat for species definitions... default Tlow, Tmid, Thigh: 298.00 1000.00 5000.00 found species O at line 18 of therm.dat id/date: L 1/90 phase: G composition: (1 O) Tlow, Tmid, Thigh: (200.00, 1000.00, 3500.00) coefficients (low, high): a1 +3.16826710E+00 +2.56942078E+00 a2 -3.27931884E-03 -8.59741137E-05 a3 +6.64306396E-06 +4.19484589E-08 a4 -6.12806624E-09 -1.00177799E-11 a5 +2.11265971E-12 +1.22833691E-15 a6 +2.91222592E+04 +2.92175791E+04 a7 +2.05193346E+00 +4.78433864E+00 found species O2 at line 22 of therm.dat id/date: TPIS89 phase: G composition: (2 O) Tlow, Tmid, Thigh: (200.00, 1000.00, 3500.00) coefficients (low, high): a1 +3.78245636E+00 +3.28253784E+00 a2 -2.99673416E-03 +1.48308754E-03 a3 +9.84730201E-06 -7.57966669E-07 a4 -9.68129509E-09 +2.09470555E-10 a5 +3.24372837E-12 -2.16717794E-14 a6 -1.06394356E+03 -1.08845772E+03 a7 +3.65767573E+00 +5.45323129E+00 found species H at line 26 of therm.dat id/date: L 7/88 phase: G composition: (1 H) Tlow, Tmid, Thigh: (200.00, 1000.00, 3500.00) coefficients (low, high): a1 +2.50000000E+00 +2.50000001E+00 a2 +7.05332819E-13 -2.30842973E-11 a3 -1.99591964E-15 +1.61561948E-14 a4 +2.30081632E-18 -4.73515235E-18 a5 -9.27732332E-22 +4.98197357E-22 a6 +2.54736599E+04 +2.54736599E+04 a7 -4.46682853E-01 -4.46682914E-01 found species H2 at line 30 of therm.dat id/date: TPIS78 phase: G composition: (2 H) Tlow, Tmid, Thigh: (200.00, 1000.00, 3500.00) coefficients (low, high): a1 +2.34433112E+00 +3.33727920E+00 a2 +7.98052075E-03 -4.94024731E-05 a3 -1.94781510E-05 +4.99456778E-07 a4 +2.01572094E-08 -1.79566394E-10 a5 -7.37611761E-12 +2.00255376E-14 a6 -9.17935173E+02 -9.50158922E+02 a7 +6.83010238E-01 -3.20502331E+00 found species OH at line 34 of therm.dat id/date: RUS 78 phase: G composition: (1 O, 1 H) Tlow, Tmid, Thigh: (200.00, 1000.00, 3500.00) coefficients (low, high): a1 +3.99201543E+00 +3.09288767E+00 a2 -2.40131752E-03 +5.48429716E-04 a3 +4.61793841E-06 +1.26505228E-07 a4 -3.88113333E-09 -8.79461556E-11 a5 +1.36411470E-12 +1.17412376E-14 a6 +3.61508056E+03 +3.85865700E+03 a7 -1.03925458E-01 +4.47669610E+00 found species H2O at line 38 of therm.dat id/date: L 8/89 phase: G composition: (2 H, 1 O) Tlow, Tmid, Thigh: (200.00, 1000.00, 3500.00) coefficients (low, high): a1 +4.19864056E+00 +3.03399249E+00 a2 -2.03643410E-03 +2.17691804E-03 a3 +6.52040211E-06 -1.64072518E-07 a4 -5.48797062E-09 -9.70419870E-11 a5 +1.77197817E-12 +1.68200992E-14 a6 -3.02937267E+04 -3.00042971E+04 a7 -8.49032208E-01 +4.96677010E+00 found species HO2 at line 42 of therm.dat id/date: L 5/89 phase: G composition: (1 H, 2 O) Tlow, Tmid, Thigh: (200.00, 1000.00, 3500.00) coefficients (low, high): a1 +4.30179801E+00 +4.01721090E+00 a2 -4.74912051E-03 +2.23982013E-03 a3 +2.11582891E-05 -6.33658150E-07 a4 -2.42763894E-08 +1.14246370E-10 a5 +9.29225124E-12 -1.07908535E-14 a6 +2.94808040E+02 +1.11856713E+02 a7 +3.71666245E+00 +3.78510215E+00 found species H2O2 at line 46 of therm.dat id/date: L 7/88 phase: G composition: (2 H, 2 O) Tlow, Tmid, Thigh: (200.00, 1000.00, 3500.00) coefficients (low, high): a1 +4.27611269E+00 +4.16500285E+00 a2 -5.42822417E-04 +4.90831694E-03 a3 +1.67335701E-05 -1.90139225E-06 a4 -2.15770813E-08 +3.71185986E-10 a5 +8.62454363E-12 -2.87908305E-14 a6 -1.77025821E+04 -1.78617877E+04 a7 +3.43505074E+00 +2.91615662E+00 found species CH3 at line 66 of therm.dat id/date: L11/89 phase: G composition: (1 C, 3 H) Tlow, Tmid, Thigh: (200.00, 1000.00, 3500.00) coefficients (low, high): a1 +3.67359040E+00 +2.28571772E+00 a2 +2.01095175E-03 +7.23990037E-03 a3 +5.73021856E-06 -2.98714348E-06 a4 -6.87117425E-09 +5.95684644E-10 a5 +2.54385734E-12 -4.67154394E-14 a6 +1.64449988E+04 +1.67755843E+04 a7 +1.60456433E+00 +8.48007179E+00 found species CH4 at line 70 of therm.dat id/date: L 8/88 phase: G composition: (1 C, 4 H) Tlow, Tmid, Thigh: (200.00, 1000.00, 3500.00) coefficients (low, high): a1 +5.14987613E+00 +7.48514950E-02 a2 -1.36709788E-02 +1.33909467E-02 a3 +4.91800599E-05 -5.73285809E-06 a4 -4.84743026E-08 +1.22292535E-09 a5 +1.66693956E-11 -1.01815230E-13 a6 -1.02466476E+04 -9.46834459E+03 a7 -4.64130376E+00 +1.84373180E+01 found species CO at line 74 of therm.dat id/date: TPIS79 phase: G composition: (1 C, 1 O) Tlow, Tmid, Thigh: (200.00, 1000.00, 3500.00) coefficients (low, high): a1 +3.57953347E+00 +2.71518561E+00 a2 -6.10353680E-04 +2.06252743E-03 a3 +1.01681433E-06 -9.98825771E-07 a4 +9.07005884E-10 +2.30053008E-10 a5 -9.04424499E-13 -2.03647716E-14 a6 -1.43440860E+04 -1.41518724E+04 a7 +3.50840928E+00 +7.81868772E+00 found species CO2 at line 78 of therm.dat id/date: L 7/88 phase: G composition: (1 C, 2 O) Tlow, Tmid, Thigh: (200.00, 1000.00, 3500.00) coefficients (low, high): a1 +2.35677352E+00 +3.85746029E+00 a2 +8.98459677E-03 +4.41437026E-03 a3 -7.12356269E-06 -2.21481404E-06 a4 +2.45919022E-09 +5.23490188E-10 a5 -1.43699548E-13 -4.72084164E-14 a6 -4.83719697E+04 -4.87591660E+04 a7 +9.90105222E+00 +2.27163806E+00 found species CH2O at line 86 of therm.dat id/date: L 8/88 phase: G composition: (2 H, 1 C, 1 O) Tlow, Tmid, Thigh: (200.00, 1000.00, 3500.00) coefficients (low, high): a1 +4.79372315E+00 +1.76069008E+00 a2 -9.90833369E-03 +9.20000082E-03 a3 +3.73220008E-05 -4.42258813E-06 a4 -3.79285261E-08 +1.00641212E-09 a5 +1.31772652E-11 -8.83855640E-14 a6 -1.43089567E+04 -1.39958323E+04 a7 +6.02812900E-01 +1.36563230E+01 found species C2H2 at line 106 of therm.dat id/date: L 1/91 phase: G composition: (2 C, 2 H) Tlow, Tmid, Thigh: (200.00, 1000.00, 3500.00) coefficients (low, high): a1 +8.08681094E-01 +4.14756964E+00 a2 +2.33615629E-02 +5.96166664E-03 a3 -3.55171815E-05 -2.37294852E-06 a4 +2.80152437E-08 +4.67412171E-10 a5 -8.50072974E-12 -3.61235213E-14 a6 +2.64289807E+04 +2.59359992E+04 a7 +1.39397051E+01 -1.23028121E+00 found species C2H4 at line 118 of therm.dat id/date: L 1/91 phase: G composition: (2 C, 4 H) Tlow, Tmid, Thigh: (200.00, 1000.00, 3500.00) coefficients (low, high): a1 +3.95920148E+00 +2.03611116E+00 a2 -7.57052247E-03 +1.46454151E-02 a3 +5.70990292E-05 -6.71077915E-06 a4 -6.91588753E-08 +1.47222923E-09 a5 +2.69884373E-11 -1.25706061E-13 a6 +5.08977593E+03 +4.93988614E+03 a7 +4.09733096E+00 +1.03053693E+01 found species C2H6 at line 126 of therm.dat id/date: L 8/88 phase: G composition: (2 C, 6 H) Tlow, Tmid, Thigh: (200.00, 1000.00, 3500.00) coefficients (low, high): a1 +4.29142492E+00 +1.07188150E+00 a2 -5.50154270E-03 +2.16852677E-02 a3 +5.99438288E-05 -1.00256067E-05 a4 -7.08466285E-08 +2.21412001E-09 a5 +2.68685771E-11 -1.90002890E-13 a6 -1.15222055E+04 -1.14263932E+04 a7 +2.66682316E+00 +1.51156107E+01 found species CH2CO at line 130 of therm.dat id/date: L 5/90 phase: G composition: (2 C, 2 H, 1 O) Tlow, Tmid, Thigh: (200.00, 1000.00, 3500.00) coefficients (low, high): a1 +2.13583630E+00 +4.51129732E+00 a2 +1.81188721E-02 +9.00359745E-03 a3 -1.73947474E-05 -4.16939635E-06 a4 +9.34397568E-09 +9.23345882E-10 a5 -2.01457615E-12 -7.94838201E-14 a6 -7.04291804E+03 -7.55105311E+03 a7 +1.22156480E+01 +6.32247205E-01 found species HCCO at line 134 of therm.dat id/date: SRIC91 phase: G composition: (1 H, 2 C, 1 O) Tlow, Tmid, Thigh: (300.00, 1000.00, 4000.00) coefficients (low, high): a1 +2.25172140E+00 +5.62820580E+00 a2 +1.76550210E-02 +4.08534010E-03 a3 -2.37291010E-05 -1.59345470E-06 a4 +1.72757590E-08 +2.86260520E-10 a5 -5.06648110E-12 -1.94078320E-14 a6 +2.00594490E+04 +1.93272150E+04 a7 +1.24904170E+01 -3.93025950E+00 found species N2 at line 142 of therm.dat id/date: 121286 phase: G composition: (2 N) Tlow, Tmid, Thigh: (300.00, 1000.00, 5000.00) coefficients (low, high): a1 +3.29867700E+00 +2.92664000E+00 a2 +1.40824040E-03 +1.48797680E-03 a3 -3.96322200E-06 -5.68476000E-07 a4 +5.64151500E-09 +1.00970380E-10 a5 -2.44485400E-12 -6.75335100E-15 a6 -1.02089990E+03 -9.22797700E+02 a7 +3.95037200E+00 +5.98052800E+00 found species C3H6 at line 370 of therm.dat id/date: 120186 phase: G composition: (3 C, 6 H) Tlow, Tmid, Thigh: (300.00, 1000.00, 5000.00) coefficients (low, high): a1 +1.49330700E+00 +6.73225700E+00 a2 +2.09251800E-02 +1.49083400E-02 a3 +4.48679400E-06 -4.94989900E-06 a4 -1.66891200E-08 +7.21202200E-10 a5 +7.15814600E-12 -3.76620400E-14 a6 +1.07482600E+03 -9.23570300E+02 a7 +1.61453400E+01 -1.33133500E+01 Warning: default Tmid used for species aC3H5 found species aC3H5 at line 378 of therm.dat id/date: PD5/98 phase: G composition: (3 C, 5 H) Tlow, Tmid, Thigh: (300.00, 1000.00, 3000.00) coefficients (low, high): a1 +1.36318350E+00 +6.50078770E+00 a2 +1.98138210E-02 +1.43247310E-02 a3 +1.24970600E-05 -5.67816320E-06 a4 -3.33555550E-08 +1.10808010E-09 a5 +1.58465710E-11 -9.03638870E-14 a6 +1.92456290E+04 +1.74824490E+04 a7 +1.71732140E+01 -1.12430500E+01 found species CH3CHO at line 394 of therm.dat id/date: L 8/88 phase: G composition: (2 C, 4 H, 1 O) Tlow, Tmid, Thigh: (200.00, 1000.00, 6000.00) coefficients (low, high): a1 +4.72945950E+00 +5.40411080E+00 a2 -3.19328580E-03 +1.17230590E-02 a3 +4.75349210E-05 -4.22631370E-06 a4 -5.74586110E-08 +6.83724510E-10 a5 +2.19311120E-11 -4.09848630E-14 a6 -2.15728780E+04 -2.25931220E+04 a7 +4.10301590E+00 -3.48079170E+00 validating species... checking that all species have been defined... OK checking that all species elements have been declared... OK checking consistency of species thermo data... Checking that cp/R is positive... ok Checking that the species entropies are positive... ok Checking that properties are continuous at the midpoint temperature... ok Checking that cp is less that the high-temperature limiting value predicted by equipartition of energy. Note that this limit does not account for the electronic contribution to cp, and so may be violated in some cases. Warning... species H2: cp(Tmax) greater than equipartition value by 1.97531484E+00 percent. Warning... species O: cp(Tmax) greater than equipartition value by 1.48779992E+00 percent. Warning... species O2: cp(Tmax) greater than equipartition value by 9.27069298E+00 percent. Warning... species OH: cp(Tmax) greater than equipartition value by 1.18463922E+00 percent. Warning... species H2O: cp(Tmax) greater than equipartition value by 1.67784705E+01 percent. Warning... species HO2: cp(Tmax) greater than equipartition value by 2.28879946E+01 percent. Warning... species H2O2: cp(Tmax) greater than equipartition value by 7.18035806E+00 percent. Warning... species CH3: cp(Tmax) greater than equipartition value by 6.25116524E+00 percent. Warning... species CH4: cp(Tmax) greater than equipartition value by 1.55827481E+01 percent. Warning... species CO: cp(Tmax) greater than equipartition value by 1.32224445E-01 percent. Warning... species CO2: cp(Tmax) greater than equipartition value by 2.56118839E+01 percent. Warning... species CH2O: cp(Tmax) greater than equipartition value by 7.45054783E+00 percent. Warning... species C2H2: cp(Tmax) greater than equipartition value by 1.73810492E+01 percent. Warning... species C2H4: cp(Tmax) greater than equipartition value by 2.30721253E+00 percent. (if molecule is linear, cp is ok) Warning... species HCCO: cp(Tmax) greater than equipartition value by 9.18399209E+00 percent. Warning... species CH2CO: cp(Tmax) greater than equipartition value by 5.08080870E+00 percent. Warning... species CH3CHO: cp(Tmax) greater than equipartition value by 9.07129511E-01 percent. (if molecule is linear, cp is ok) Warning... species C3H6: cp(Tmax) greater than equipartition value by 5.74925000E-01 percent. (if molecule is linear, cp is ok) Warning... species N2: cp(Tmax) greater than equipartition value by 1.22393611E+00 percent.OK reading reactions... read 0 reactions. checking that all reactions balance... OK checking for duplicate reactions......OK Success... elapsed CPU time = 0 s