ASFIT version 14.IV.2008 _______________________________________________________________________________ SA CH18O: quartics from 0.948f scaled MP2/6-31G** harmonic force field _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3211.7973398404415092955 +- 0.0009776721104229021 B = 1434.5108009454086186452 +- 0.0007540901345759151 C = 991.7942005514831862456 +- 0.0003024433058523889 DJ = 0.0000359298000000000 DJK = 0.0001564342000000000 DK = 0.0003217733000000000 dJ = 0.0000100788000000000 dK = 0.0001186398000000000 Deviation of fit = 0.183723 Weighted deviation of fit = 1.353255 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! a.R-type ! 1. 4 0 4 3 0 3 9070.8244 -0.0029 0.0030 2. 4 1 4 3 1 3 8694.0828 -0.0008 0.0030 3. 4 1 3 3 1 2 10420.0452 0.0005 0.0030 ! 4. 5 1 5 4 1 4 10774.5786 -0.0010 0.0030 ! ! b.R-type ! 5. 2 2 0 1 1 1 11142.7817 0.0043 0.0030 ! 6. 3 2 2 2 1 1 12610.7542 -0.0062 0.0030 ! 7. 4 1 4 3 0 3 9674.4726 0.0068 0.0030 ! ! H.Jones, R.F.Curl, Jr., J.Mol.Spectrosc. 42,65-74(1972) ! 8.? 11 2 9 10 2 8 27350.0000 0.4858 0.1500 >3*Err 9. 11 3 8 10 3 7 29004.3000 0.1623 0.1500 10. 11 4 8 10 4 7 27314.2900 -0.0653 0.1500 11. 11 5 7 10 5 6 27435.0100 0.0236 0.1500 12. 11 5 6 10 5 5 27645.3800 0.0611 0.1500 13. 11 6 6 10 6 5 27291.9200 -0.1553 0.1500 14. 11 6 5 10 6 4 27306.9000 -0.2206 0.1500 15. 11 7 5 10 7 4 27167.0500 0.1029 0.1500 16. 11 8 4 10 8 3 27084.5600 0.0357 0.1500 17. 11 9 3 10 9 2 27028.8200 -0.0107 0.1500 ! 18. 12 1 11 11 1 10 26837.7800 0.1590 0.1500 19. 12 2 11 11 2 10 26770.5000 -0.0389 0.1500 20.? 12 2 10 11 2 9 29222.9800 0.5683 0.1500 >3*Err 21. 12 3 10 11 3 9 28566.2000 -0.0336 0.1500 22. 12 4 9 11 4 8 29707.3600 0.2652 0.1500 23. 12 4 8 11 4 7 31532.4000 0.0282 0.1500 24. 12 6 6 11 6 5 29906.4500 -0.0716 0.1500 25. 12 6 7 11 6 6 29865.8000 0.0418 0.1500 26. 12 7 6 11 7 5 29709.1000 0.2056 0.1500 27. 12 8 4 11 8 3 29601.2500 -0.1506 0.1500 28. 12 9 3 11 9 2 29528.6500 -0.0064 0.1500 ! 29.? 13 0 13 12 0 12 26779.5200 -0.5133 0.1500 >3*Err 30. 13 1 12 12 1 11 28798.7500 -0.0343 0.1500 31. 13 2 11 12 2 10 31074.6500 0.0516 0.1500 32. 13 2 12 12 2 11 28764.9200 0.0478 0.1500 ! 33. 14 0 14 13 0 13 28762.9000 -0.1459 0.1500 34. 14 2 13 13 2 12 30752.9400 0.0311 0.1500 35. 14 2 12 13 2 11 32949.9800 0.0012 0.1500 ! 36. 15 0 15 14 0 14 30746.1300 -0.1327 0.1500 37. 15 1 14 14 1 13 32745.3800 -0.3455 0.1500 38. 15 2 14 14 2 13 32737.7200 -0.0357 0.1500 ! 39. 16 0 16 15 0 15 32729.6200 0.0361 0.1500 40. 17 0 17 16 0 16 34713.0000 0.0393 0.1500 ! 41. 18 0 18 17 0 17 36696.3800 0.0118 0.1500 ------------------------------------------------------------------------------------------------------ Sigma = 0.183723 41 Distinct lines in fit Sigma.w = 1.353255 38 Degrees of freedom A /MHz 3211.79733(97) LJK /mHz 0.0 B /MHz 1434.51080(75) LKKJ/mHz 0.0 C /MHz 991.79420(30) LK /mHz 0.0 DJ /kHz 0.0359298 lJ /mHz 0.0 DJK /kHz 0.1564342 lJK /mHz 0.0 DK /kHz 0.3217733 lKJ /mHz 0.0 dJ /kHz 0.0100788 lK /mHz 0.0 dK /kHz 0.1186398 PJ /microHz 0.0 HJ / Hz 0.0 PJJK /microHz 0.0 HJK / Hz 0.0 PJK /microHz 0.0 HKJ / Hz 0.0 PKJ /microHz 0.0 HK / Hz 0.0 PKKJ /microHz 0.0 hJ / Hz 0.0 PK /microHz 0.0 hJK / Hz 0.0 pJ /microHz 0.0 hK / Hz 0.0 pJJK /microHz 0.0 LJ /mHz 0.0 pJK /microHz 0.0 LJJK/mHz 0.0 pKKJ /microHz 0.0 pK /microHz 0.0 CORRELATION COEFFICIENTS, C.ij: A B C A 1.0000 B -0.0581 1.0000 C -0.2240 -0.4163 1.0000 Mean value of |C.ij|, i.ne.j = 0.2328 Mean value of C.ij, i.ne.j = -0.2328 _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj >0.500 3. 4 1 3 3 1 2 10420.0452 0.0005 0.7819 5. 2 2 0 1 1 1 11142.7817 0.0043 0.5639 mean of all values = 0.0732 WORST FITTING LINES (line number=(o-c)/error): 20= 3.8 29= -3.4 8= 3.2 37= -2.3 7= 2.3 6= -2.1 22= 1.8 _______________________________________________________________________________