ASFIT version 29.V.2015 _______________________________________________________________________________ Anisole _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 5028.8440849109065311495 +- 0.0004555354892385669 B = 1569.3643938660495678050 +- 0.0001661084999831141 C = 1205.8255291609641517425 +- 0.0001102270528342656 DJ = 0.0000615002783621396 +- 0.0000003713519957794 DJK = 0.0000392582224290172 +- 0.0000025823290995179 DK = 0.0007847058132525265 +- 0.0000054153974350113 dJ = 0.0000164881294709832 +- 0.0000001742617012832 dK = 0.0001964621151324089 +- 0.0000062269368493810 Deviation of fit = 0.069782 Weighted deviation of fit = 1.402784 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! FTMW ! ! a-type ! 1. 3 1 3 2 1 2 7763.8674 0.0000 0.0020 2. 3 0 3 2 0 2 8217.8760 -0.0003 0.0020 3. 3 1 2 2 1 1 8853.2053 0.0007 0.0020 ! 4. 4 1 4 3 1 3 10322.9498 0.0002 0.0020 5. 4 0 4 3 0 3 10837.7224 -0.0002 0.0020 6. 4 2 3 3 2 2 11079.5818 0.0002 0.0020 7. 4 2 2 3 2 1 11342.5539 0.0005 0.0020 8. 4 1 3 3 1 2 11769.4807 0.0001 0.0020 ! 9. 5 1 5 4 1 4 12860.8109 -0.0002 0.0020 10. 5 0 5 4 0 4 13373.0382 0.0000 0.0020 11. 5 1 4 4 1 3 14652.0438 -0.0001 0.0020 ! 12. 6 0 6 5 0 5 15831.9155 -0.0001 0.0020 ! ! b-type ! 13. 3 1 3 2 0 2 10886.9794 -0.0001 0.0020 14. 4 0 4 3 1 3 8168.6189 -0.0005 0.0020 15. 5 0 5 4 1 4 11218.7081 0.0001 0.0020 16. 6 1 6 5 0 5 17018.2061 -0.0003 0.0020 ! 17. 4 2 2 4 1 3 9558.7160 -0.0002 0.0020 18. 5 2 3 5 1 4 9224.7281 0.0002 0.0020 19. 5 2 4 5 1 5 13742.1261 -0.0009 0.0020 20. 6 2 4 6 1 5 9083.6463 -0.0001 0.0020 21. 7 2 5 7 1 6 9221.8667 0.0010 0.0020 ! ! MMW ! 22. 70 0 70 69 0 69 169954.6860 0.0424 0.0500 23. 72 0 72 71 0 71 174774.4830 0.0453 0.0500 24. 71 1 70 70 1 69 174721.5670 -0.0293 0.0500 25. 70 2 68 69 2 67 174671.6800 -0.0082 0.0500 26. 69 3 66 68 3 65 174627.7770 -0.0617 0.0500 27. 68 4 64 67 4 63 174594.6170 -0.0455 0.0500 28. 67 5 62 66 5 61 174579.1600 -0.0028 0.0500 29. 66 6 60 65 6 59 174592.4120 0.0145 0.0500 30. 69 1 68 68 1 67 169901.8650 -0.0162 0.0500 31. 68 2 66 67 2 65 169852.2630 -0.0046 0.0500 32. 67 3 64 66 3 63 169809.1460 -0.0410 0.0500 33. 66 4 62 65 4 61 169777.6640 -0.0391 0.0500 34. 65 5 60 64 5 59 169765.6360 0.0124 0.0500 35. 64 6 58 63 6 57 169785.6270 0.0886 0.0500 36. 63 8 56 62 8 55 169858.6540 0.0718 0.0500 37. 63 7 56 62 7 55 169859.5110 0.1009 0.0500 38.? 62 9 54 61 9 53 170019.3450 -0.3611 0.0500 >3*Err 39. 62 8 54 61 8 53 170034.6060 0.0469 0.0500 ! ! b-type ! 40. 18 17 2 17 16 1 170111.7970 0.0229 0.0500 41. 63 7 56 62 8 55 169857.2850 0.0952 0.0500 42. 63 8 56 62 7 55 169860.9010 0.0986 0.0500 43.E 62 8 54 61 9 53 169992.3690 0.1479 0.0500--excl 44.E 62 9 54 61 8 53 170062.1940 0.1498 0.0500--excl 45. 45 24 21 45 23 22 170176.6300 -0.0024 0.0500 46. 46 24 22 46 23 23 170107.1870 0.0202 0.0500 47. 47 24 23 47 23 25 170032.9410 -0.0463 0.0500 48. 48 24 24 48 23 25 169953.8410 -0.0315 0.0500 49. 49 24 25 49 23 26 169869.6310 0.0370 0.0500 50. 50 24 26 50 23 27 169779.9310 0.0151 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.069782 48 Distinct lines in fit Sigma.w = 1.402784 40 Degrees of freedom A /MHz 5028.84408(45) LJK /mHz 0.0 B /MHz 1569.36439(16) LKKJ/mHz 0.0 C /MHz 1205.82552(11) LK /mHz 0.0 DJ /kHz 0.06150(37) lJ /mHz 0.0 DJK /kHz 0.0392(25) lJK /mHz 0.0 DK /kHz 0.7847(54) lKJ /mHz 0.0 dJ /kHz 0.01648(17) lK /mHz 0.0 dK /kHz 0.1964(62) 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 DJ DJK DK dJ dK A 1.0000 B 0.1018 1.0000 C 0.0885 -0.2349 1.0000 DJ 0.1045 0.1978 -0.0894 1.0000 DJK 0.0301 -0.0541 0.0101 -0.3874 1.0000 DK 0.0262 0.0138 0.0162 0.2203 -0.9764 1.0000 dJ 0.1008 0.2050 -0.1170 0.9967 -0.3935 0.2287 1.0000 dK 0.1118 0.1846 -0.1223 0.9598 -0.1450 -0.0304 0.9485 1.0000 Mean value of |C.ij|, i.ne.j = 0.2534 Mean value of C.ij, i.ne.j = 0.0712 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 6 <0.05 ****** 3 <0.10 *** 7 <0.15 ******* 2 <0.20 ** 4 <0.25 **** 0 <0.30 0 <0.35 2 <0.40 ** 0 <0.45 0 <0.50 0 <0.55 0 <0.60 0 <0.65 0 <0.70 0 <0.75 0 <0.80 0 <0.85 0 <0.90 1 <0.95 * 3 <1.00 *** _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj > 0.500 19. 5 2 4 5 1 5 13742.1261 -0.0009 0.5629 mean of all values = 0.1667 WORST FITTING LINES (line number=(o-c)/error): 38= -7.2 37= 2.0 42= 2.0 41= 1.9 35= 1.8 36= 1.4 26= -1.2 _______________________________________________________________________________