ASFIT version 29.V.2015 _______________________________________________________________________________ CH2I2, V4 _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-S, representation-I.r : A = 22378.9459483665159496013 +- 0.0076495619228137161 B = 619.7632099274313759452 +- 0.0003053468611805043 C = 604.7735296863256735378 +- 0.0003957379283964685 DJ = 0.0000676085231755362 +- 0.0000000066082829210 DJK = -0.0064930953146767239 +- 0.0000009803799231663 DK = 0.3883234876783920320 +- 0.0001292765782878922 d1 = -0.0000028500000000000 d2 = -0.0000000250000000000 HJ = 0.0000000000086000000 HJK = -0.0000000001215636140 +- 0.0000000000845566211 HKJ = -0.0000003791083334752 +- 0.0000000100073907551 HK = 0.0000199204628838684 +- 0.0000007475634540889 Deviation of fit = 0.056920 Weighted deviation of fit = 0.569198 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ 1. 165 0 165 164 1 164 198726.2900 -0.1004 0.1000 /bR 2. 167 0 167 166 1 166 201128.3510 0.0728 0.1000 3. 166 1 166 165 0 165 200513.4400 0.0138 0.1000 /bR 4. 57 6 52 56 5 51 309139.7490 -0.0541 0.1000 /bR 5. 70 6 65 69 5 64 325089.3380 -0.1394 0.1000 6. 44 7 37 44 6 38 282695.5680 -0.0912 0.1000 /bQ 7. 45 7 38 45 6 39 282702.2460 -0.0669 0.1000 8. 46 7 39 46 6 40 282709.0170 -0.0561 0.1000 9. 47 7 40 47 6 41 282715.9630 0.0259 0.1000 10. 48 7 41 48 6 42 282722.8500 -0.0521 0.1000 11. 49 7 42 49 6 43 282729.9650 -0.0003 0.1000 12. 50 7 43 50 6 44 282737.1140 -0.0098 0.1000 13. 51 7 44 51 6 45 282744.3800 0.0054 0.1000 14. 52 7 45 52 6 46 282751.7620 0.0471 0.1000 15. 53 7 46 53 6 47 282759.1960 0.0545 0.1000 16. 54 7 47 54 6 48 282766.6790 0.0277 0.1000 17. 55 7 48 55 6 49 282774.3200 0.0788 0.1000 18. 56 7 49 56 6 50 282781.9510 0.0430 0.1000 19. 57 7 50 57 6 51 282789.7220 0.0737 0.1000 20. 58 7 51 58 6 52 282797.5180 0.0590 0.1000 21. 59 7 52 59 6 53 282805.3870 0.0505 0.1000 22. 61 7 54 61 6 55 282821.3410 0.0627 0.1000 23. 62 7 55 62 6 56 282829.4100 0.0744 0.1000 24. 63 7 56 63 6 57 282837.4630 0.0174 0.1000 25. 48 8 40 48 7 41 326063.4740 -0.0880 0.1000 /bQ 26. 50 8 42 50 7 43 326081.1070 -0.0678 0.1000 27. 51 8 43 51 7 44 326090.0870 -0.1127 0.1000 28. 52 8 44 52 7 45 326099.3060 -0.0617 0.1000 29. 54 8 46 54 7 47 326118.1380 0.0129 0.1000 30. 55 8 47 55 7 48 326127.7120 0.0014 0.1000 31. 56 8 48 56 7 49 326137.4010 -0.0302 0.1000 32. 57 8 49 57 7 50 326147.3090 0.0242 0.1000 33. 58 8 50 58 7 51 326157.2860 0.0168 0.1000 34. 59 8 51 59 7 52 326167.3910 0.0086 0.1000 35. 60 8 52 60 7 53 326177.6330 0.0110 0.1000 36. 61 8 53 61 7 54 326188.0090 0.0230 0.1000 37. 62 8 54 62 7 55 326198.5170 0.0451 0.1000 38. 63 8 55 63 7 56 326209.0920 0.0145 0.1000 39. 64 8 56 64 7 57 326219.8310 0.0306 0.1000 40. 65 8 57 65 7 58 326230.6650 0.0267 0.1000 41. 66 8 58 66 7 59 326241.6280 0.0392 0.1000 42. 67 8 59 67 7 60 326252.6550 0.0056 0.1000 43. 68 8 60 68 7 61 326263.8450 0.0274 0.1000 44. 69 8 61 69 7 62 326275.1140 0.0231 0.1000 45. 70 8 62 70 7 63 326286.4800 0.0132 0.1000 46. 71 8 63 71 7 64 326297.9980 0.0552 0.1000 47. 72 8 64 72 7 65 326309.5370 0.0210 0.1000 48. 73 8 65 73 7 66 326321.1830 -0.0011 0.1000 49. 74 8 66 74 7 67 326332.9420 -0.0021 0.1000 50. 76 8 68 76 7 69 326356.7040 -0.0255 0.1000 51. 67 7 61 68 6 62 199643.4820 -0.0765 0.1000 /bP 52. 101 8 94 102 7 95 201965.6500 -0.0400 0.1000 /bP 53. 51 9 43 52 8 44 305680.3560 -0.0458 0.1000 /bP 54. 57 9 49 58 8 50 298409.2020 0.0016 0.1000 55. 58 9 50 59 8 51 297198.2700 0.0154 0.1000 56. 65 10 56 66 9 57 331934.7010 -0.0542 0.1000 /bP 57. 66 10 57 67 9 58 330727.8920 0.1170 0.1000 58. 67 10 58 68 9 59 329521.1640 0.0631 0.1000 59. 90 10 81 91 9 82 301852.5260 -0.0573 0.1000 60. 91 10 82 92 9 83 300653.2760 -0.0365 0.1000 61. 93 10 84 94 9 85 298255.6370 -0.0618 0.1000 62. 94 10 85 95 9 86 297057.3230 -0.0327 0.1000 63. 127 11 117 128 10 118 300987.7000 0.0530 0.1000 /bP 64. 130 11 120 131 10 121 297438.9980 -0.0163 0.1000 ------------------------------------------------------------------------------------------------------ Sigma = 0.056920 64 Distinct lines in fit Sigma.w = 0.569198 55 Degrees of freedom A /MHz 22378.9459(76) LJK /mHz 0.0 B /MHz 619.76320(30) LKKJ/mHz 0.0 C /MHz 604.77352(39) LK /mHz 0.0 DJ /kHz 0.0676085(66) l1 /mHz 0.0 DJK /kHz -6.49309(98) l2 /mHz 0.0 DK /kHz 388.32(12) l3 /mHz 0.0 d1 /kHz -0.00285 l4 /mHz 0.0 d2 /kHz -0.000025 PJ /microHz 0.0 HJ / Hz 0.0000086 PJJK /microHz 0.0 HJK / Hz -0.000121(84) PJK /microHz 0.0 HKJ / Hz -0.379(10) PKJ /microHz 0.0 HK / Hz 19.92(74) PKKJ /microHz 0.0 h1 / Hz 0.0 PK /microHz 0.0 h2 / Hz 0.0 p1 /microHz 0.0 h3 / Hz 0.0 p2 /microHz 0.0 LJ /mHz 0.0 p3 /microHz 0.0 LJJK/mHz 0.0 p4 /microHz 0.0 p5 /microHz 0.0 CORRELATION COEFFICIENTS, C.ij: A B C DJ DJK DK HJK HKJ A 1.0000 B -0.1957 1.0000 C -0.2118 -0.0518 1.0000 DJ -0.2271 0.0860 0.9533 1.0000 DJK -0.0760 -0.2273 0.0901 0.0519 1.0000 DK 0.9353 -0.0855 -0.1980 -0.2005 -0.4032 1.0000 HJK -0.1342 0.1429 -0.1859 -0.1467 -0.2265 -0.0523 1.0000 HKJ -0.0210 -0.1938 0.1075 0.0596 0.6881 -0.2539 -0.8406 1.0000 HK 0.7684 0.0671 -0.1201 -0.1017 -0.5798 0.9207 0.2470 -0.5780 HK HK 1.0000 Mean value of |C.ij|, i.ne.j = 0.2897 Mean value of C.ij, i.ne.j = -0.0054 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 1 <0.05 * 9 <0.10 ********* 6 <0.15 ****** 4 <0.20 **** 6 <0.25 ****** 1 <0.30 * 0 <0.35 0 <0.40 1 <0.45 * 0 <0.50 0 <0.55 2 <0.60 ** 0 <0.65 1 <0.70 * 0 <0.75 1 <0.80 * 1 <0.85 * 0 <0.90 2 <0.95 ** 1 <1.00 * _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj > 0.500 3. 166 1 166 165 0 165 200513.4400 0.0138 0.9931 52. 101 8 94 102 7 95 201965.6500 -0.0400 0.7349 64. 130 11 120 131 10 121 297438.9980 -0.0163 0.5791 2. 167 0 167 166 1 166 201128.3510 0.0728 0.5038 mean of all values = 0.1406 WORST FITTING LINES (line number=(o-c)/error): 5= -1.4 57= 1.2 27= -1.1 1= -1.0 6= -0.9 25= -0.9 17= 0.8 _______________________________________________________________________________