ASFIT version 29.V.2015 _______________________________________________________________________________ Lactic acid, (v_29=1, v_30=1) _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 5130.0534862315807913546 +- 0.0025312269190812461 B = 3278.4797047602542079403 +- 0.0736171028602191635 C = 2249.6026677337208639074 +- 0.0010736656210292772 DJ = 0.0014356348884355706 +- 0.0000002047662842163 DJK = -0.0019116585880845493 +- 0.0000392500276252959 DK = 0.0018146365108047070 +- 0.0000403960455943445 dJ = 0.0003696000000000000 dK = 0.0044530000000000004 HJ = -0.0000000036500000000 HJK = -0.0000000185000000000 HKJ = 0.0000000820000000000 HK = -0.0000000624000000000 hJ = -0.0000000029400000000 hJK = -0.0000000105000000000 hK = -0.0000001190000000000 Deviation of fit = 0.091610 Weighted deviation of fit = 1.832199 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! IFPAN ! ! band ! 1. 38 1 38 37 0 37 172547.0428 -0.0697 0.0500 2. 39 1 39 38 0 38 177034.4139 -0.0502 0.0500 3. 43 1 43 42 0 42 194977.4040 -0.0475 0.0500 4. 45 1 45 44 0 44 203944.9013 0.0237 0.0500 5. 46 1 46 45 0 45 208427.5747 0.0545 0.0500 6. 47 1 47 46 0 46 212909.4615 0.0326 0.0500 7. 52 1 52 51 0 51 235307.5301 0.0919 0.0500 8. 63 1 63 62 0 62 284508.0729 -0.0165 0.0500 9. 64 1 64 63 0 63 288975.2449 -0.0346 0.0500 ! ! bR ! 10. 17 17 1 16 16 0 172085.7410 0.0124 0.0500 11. 19 19 1 18 18 0 192595.5052 0.0426 0.0500 12. 20 20 1 19 19 0 202849.4285 0.0078 0.0500 13. 21 21 1 20 20 0 213102.7395 0.0093 0.0500 14.? 23 23 1 22 22 0 233607.0782 -0.1959 0.0500 >3*Err 15. 28 28 1 27 27 0 284855.1218 0.1052 0.0500 16. 31 31 1 30 30 0 315592.9988 -0.0208 0.0500 ! 17. 18 17 2 17 16 1 177720.5330 0.0230 0.0500 18. 21 20 2 20 19 1 208482.4644 0.0562 0.0500 ! 19. 18 16 3 17 15 2 173097.3743 -0.1056 0.0500 20. 20 18 3 19 17 2 193606.8178 -0.0094 0.0500 21. 21 19 3 20 18 2 203860.4900 0.0978 0.0500 22. 22 20 3 21 19 2 214113.3367 0.1355 0.0500 23.? 24 22 3 23 21 2 234616.3184 -0.1538 0.0500 >3*Err ------------------------------------------------------------------------------------------------------ Sigma = 0.091610 23 Distinct lines in fit Sigma.w = 1.832199 17 Degrees of freedom A /MHz 5130.0534(25) LJK /mHz 0.0 B /MHz 3278.479(73) LKKJ/mHz 0.0 C /MHz 2249.6026(10) LK /mHz 0.0 DJ /kHz 1.43563(20) lJ /mHz 0.0 DJK /kHz -1.911(39) lJK /mHz 0.0 DK /kHz 1.814(40) lKJ /mHz 0.0 dJ /kHz 0.3696 lK /mHz 0.0 dK /kHz 4.453 PJ /microHz 0.0 HJ / Hz -0.00365 PJJK /microHz 0.0 HJK / Hz -0.0185 PJK /microHz 0.0 HKJ / Hz 0.082 PKJ /microHz 0.0 HK / Hz -0.0624 PKKJ /microHz 0.0 hJ / Hz -0.00294 PK /microHz 0.0 hJK / Hz -0.0105 pJ /microHz 0.0 hK / Hz -0.119 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 A 1.0000 B -0.5884 1.0000 C 0.3510 -0.4874 1.0000 DJ 0.3001 -0.6412 0.9118 1.0000 DJK -0.3749 0.9478 -0.4224 -0.6491 1.0000 DK 0.4083 -0.9545 0.4249 0.6474 -0.9992 1.0000 Mean value of |C.ij|, i.ne.j = 0.6072 Mean value of C.ij, i.ne.j = -0.0751 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 0 <0.05 0 <0.10 0 <0.15 0 <0.20 0 <0.25 0 <0.30 1 <0.35 * 2 <0.40 ** 3 <0.45 *** 1 <0.50 * 0 <0.55 1 <0.60 * 3 <0.65 *** 0 <0.70 0 <0.75 0 <0.80 0 <0.85 0 <0.90 2 <0.95 ** 2 <1.00 ** _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj > 0.500 16. 31 31 1 30 30 0 315592.9988 -0.0208 0.7202 23. 24 22 3 23 21 2 234616.3184 -0.1538 0.6424 19. 18 16 3 17 15 2 173097.3743 -0.1056 0.5516 9. 64 1 64 63 0 63 288975.2449 -0.0346 0.5052 mean of all values = 0.2609 WORST FITTING LINES (line number=(o-c)/error): 14= -3.9 23= -3.1 22= 2.7 19= -2.1 15= 2.1 21= 2.0 7= 1.8 _______________________________________________________________________________