ASFIT version 29.V.2015 _______________________________________________________________________________ Lactic acid, v_30 = 5 _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 5140.8710235922289939481 +- 0.0025665951504138303 B = 3229.5776071228815453651 +- 0.0339249287486278542 C = 2272.6720921725141124625 +- 0.0023990931394921563 DJ = 0.0015387831711690992 +- 0.0000062378017293571 DJK = -0.0027591702747542740 +- 0.0000196855377378389 DK = 0.0027590248581383231 +- 0.0000166972506654993 dJ = 0.0004055772322872021 +- 0.0000033089323495332 dK = 0.0052223070133231957 +- 0.0000154165666097347 HJ = -0.0000000021435690889 +- 0.0000000004939860229 HJK = -0.0000000300000000000 HKJ = 0.0000001500000000000 HK = -0.0000001300000000000 hJ = -0.0000000020877098059 +- 0.0000000002747819672 hJK = -0.0000000260000000000 hK = -0.0000001900000000000 Deviation of fit = 0.089423 Weighted deviation of fit = 1.788469 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! Reverse sequence = bR transitions with lowest K+1 ! 1. 17 17 1 16 16 0 172418.4138 0.0667 0.0500 2. 20 20 1 19 19 0 203244.7506 0.0685 0.0500 3. 21 21 1 20 20 0 213518.7043 0.0204 0.0500 4. 23 23 1 22 22 0 234064.2622 -0.0311 0.0500 5. 28 28 1 27 27 0 285412.5187 -0.0136 0.0500 ! 6. 18 17 2 17 16 1 178011.8024 -0.0526 0.0500 7. 21 20 2 20 19 1 208836.7624 0.0606 0.0500 ! 8. 18 16 3 17 15 2 173326.8215 0.0963 0.0500 9. 21 19 3 20 18 2 204152.8830 -0.0878 0.0500 10. 22 20 3 21 19 2 214426.6653 -0.1014 0.0500 11. 24 22 3 23 21 2 234971.7320 -0.0453 0.0500 ! 12. 22 19 4 21 18 3 209740.2282 -0.0187 0.0500 ! 13. 19 15 5 18 14 4 174215.3109 -0.0183 0.0500 14. 30 26 5 29 25 4 287216.4978 0.0612 0.0500 ! ! band lines (unresolved bR+aR quartets, for which only the central ! aR line is declared) ! 15. 38 0 38 37 0 37 174230.3917 -0.0231 0.0500 16. 42 0 42 41 0 41 192358.4563 -0.0584 0.0500 17. 43 0 43 42 0 42 196888.8040 -0.0193 0.0500 18. 45 0 45 44 0 44 205947.2608 -0.0060 0.0500 19. 46 0 46 45 0 45 210475.2744 -0.0953 0.0500 20. 51 0 51 50 0 50 233103.9438 -0.1115 0.0500 21. 62 0 62 61 0 61 282809.9987 0.0204 0.0500 22. 63 0 63 62 0 62 287322.9636 0.0471 0.0500 ! 23. 37 1 36 36 1 35 173025.5949 0.0390 0.0500 24. 38 1 37 37 1 36 177560.0038 -0.0327 0.0500 25. 42 1 41 41 1 40 195691.7971 0.0890 0.0500 26. 44 1 43 43 1 42 204753.6237 0.0660 0.0500 27. 45 1 44 44 1 43 209283.4708 0.0431 0.0500 28. 46 1 45 45 1 44 213812.6283 0.0556 0.0500 ! 29.? 36 2 34 35 2 33 171818.2568 0.1577 0.0500 >3*Err 30. 37 2 35 36 2 34 176353.7941 0.0785 0.0500 31. 39 2 37 38 2 36 185423.2996 0.0090 0.0500 32. 43 2 41 42 2 40 203555.2224 -0.0551 0.0500 33. 50 2 48 49 2 47 235260.3646 0.0801 0.0500 34. 61 2 59 60 2 58 285003.5281 0.0585 0.0500 35. 62 2 60 61 2 59 289520.1978 0.0157 0.0500 36. 68 2 66 67 2 65 316599.5298 -0.1073 0.0500 ! 37. 40 3 37 39 3 36 193287.9519 -0.0010 0.0500 38.? 43 3 40 42 3 39 206887.2103 -0.1635 0.0500 >3*Err 39. 61 3 58 60 3 57 288351.6898 0.0842 0.0500 ! 40. 39 4 35 38 4 34 192088.1053 0.1215 0.0500 41. 40 4 36 39 4 35 196622.0391 0.0086 0.0500 42. 42 4 38 41 4 37 205688.6937 -0.0878 0.0500 43.? 43 4 39 42 4 38 210221.2490 -0.1754 0.0500 >3*Err 44. 59 4 55 58 4 54 282656.5934 0.0325 0.0500 45. 60 4 56 59 4 55 287177.2585 -0.0161 0.0500 ! 46. 41 5 36 40 5 35 204495.7545 -0.0001 0.0500 47. 42 5 37 41 5 36 209028.0760 -0.1110 0.0500 48. 43 5 38 42 5 37 213560.1322 -0.1360 0.0500 ! 49.? 41 6 35 40 6 34 207846.7032 0.2135 0.0500 >3*Err 50. 42 6 36 41 6 35 212377.1452 0.0046 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.089423 50 Distinct lines in fit Sigma.w = 1.788469 40 Degrees of freedom A /MHz 5140.8710(25) LJK /mHz 0.0 B /MHz 3229.577(33) LKKJ/mHz 0.0 C /MHz 2272.6720(23) LK /mHz 0.0 DJ /kHz 1.5387(62) lJ /mHz 0.0 DJK /kHz -2.759(19) lJK /mHz 0.0 DK /kHz 2.759(16) lKJ /mHz 0.0 dJ /kHz 0.4055(33) lK /mHz 0.0 dK /kHz 5.222(15) PJ /microHz 0.0 HJ / Hz -0.00214(49) PJJK /microHz 0.0 HJK / Hz -0.03 PJK /microHz 0.0 HKJ / Hz 0.15 PKJ /microHz 0.0 HK / Hz -0.13 PKKJ /microHz 0.0 hJ / Hz -0.00208(27) PK /microHz 0.0 hJK / Hz -0.026 pJ /microHz 0.0 hK / Hz -0.19 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 DJ DJK DK dJ dK A 1.0000 B -0.6885 1.0000 C 0.4332 -0.5931 1.0000 DJ -0.5103 0.6451 -0.4705 1.0000 DJK 0.0611 0.1154 0.1309 -0.6559 1.0000 DK 0.2388 -0.4477 0.0737 0.3441 -0.9291 1.0000 dJ -0.5395 0.6933 -0.5721 0.9922 -0.6111 0.2909 1.0000 dK -0.1863 0.1637 -0.3531 0.8174 -0.8683 0.6846 0.7912 1.0000 HJ -0.4819 0.8065 -0.1987 0.2656 0.4739 -0.6970 0.2996 -0.3091 hJ -0.5132 0.8463 -0.3462 0.3042 0.4467 -0.6838 0.3557 -0.2622 HJ hJ HJ 1.0000 hJ 0.9862 1.0000 Mean value of |C.ij|, i.ne.j = 0.4928 Mean value of C.ij, i.ne.j = 0.0076 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 0 <0.05 2 <0.10 ** 2 <0.15 ** 3 <0.20 *** 1 <0.25 * 4 <0.30 **** 4 <0.35 **** 2 <0.40 ** 3 <0.45 *** 3 <0.50 *** 3 <0.55 *** 2 <0.60 ** 2 <0.65 ** 6 <0.70 ****** 0 <0.75 1 <0.80 * 3 <0.85 *** 1 <0.90 * 1 <0.95 * 2 <1.00 ** _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj > 0.500 14. 30 26 5 29 25 4 287216.4978 0.0612 0.8742 5. 28 28 1 27 27 0 285412.5187 -0.0136 0.8738 36. 68 2 66 67 2 65 316599.5298 -0.1073 0.7326 13. 19 15 5 18 14 4 174215.3109 -0.0183 0.5733 mean of all values = 0.2000 WORST FITTING LINES (line number=(o-c)/error): 49= 4.3 43= -3.5 38= -3.3 29= 3.2 48= -2.7 40= 2.4 20= -2.2 _______________________________________________________________________________