ASFIT version 29.V.2015 _______________________________________________________________________________ Trichloroethylene, common species, v9=2 excited state _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3912.8765584433576805168 +- 0.0028271157000784282 B = 1532.9629753187562073435 +- 0.0046740841574192558 C = 1099.9483419253188003495 +- 0.0002722263009294405 DJ = 0.0000936708680735828 +- 0.0000001233489301793 DJK = 0.0010166037713899335 +- 0.0000017964860132075 DK = 0.0013462320466959264 +- 0.0000027876106291931 dJ = 0.0000220846455183288 +- 0.0000000662784839573 dK = 0.0005731522596339040 +- 0.0000009045190227204 HKJ = -0.0000000172207283141 +- 0.0000000009173219117 HK = 0.0000000088703249247 +- 0.0000000009174317040 hK = -0.0000000089573832811 +- 0.0000000005098849266 Deviation of fit = 0.048101 Weighted deviation of fit = 0.961571 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! R-type, band-II^+ ! 1. 80 11 70 79 10 69 199217.0950 -0.0477 0.0500 2. 79 12 68 78 11 67 199323.1810 0.0075 0.0500 3. 78 13 66 77 12 65 199472.4080 0.0647 0.0500 4. 91 1 91 90 0 90 201142.7700 0.0256 0.0500 5. 90 2 89 89 1 88 201150.1630 0.0274 0.0500 6. 89 3 87 88 2 86 201157.9760 0.0558 0.0500 7. 88 4 85 87 3 84 201166.9220 0.0207 0.0500 8. 87 5 83 86 4 82 201178.1080 0.0025 0.0500 9. 86 6 81 85 5 80 201192.8450 -0.0104 0.0500 10. 85 7 79 84 6 78 201212.8370 -0.0348 0.0500 11. 84 8 77 83 7 76 201240.4030 -0.0166 0.0500 12. 83 9 75 82 8 74 201278.4400 -0.0835 0.0500 13. 82 10 73 81 9 72 201331.3360 0.0409 0.0500 14. 81 11 71 80 10 70 201404.4770 0.0269 0.0500 15. 80 12 69 79 11 68 201506.2150 0.0545 0.0500 16. 79 13 67 78 12 66 201648.5800 0.0268 0.0500 17. 92 1 92 91 0 91 203337.6280 0.0132 0.0500 18. 91 2 90 90 1 89 203345.0080 0.0124 0.0500 19. 90 3 88 89 2 87 203352.7310 -0.0122 0.0500 20. 89 4 86 88 3 85 203361.7170 0.0773 0.0500 21. 88 5 84 87 4 83 203372.6380 -0.0439 0.0500 22. 87 6 82 86 5 81 203387.1180 -0.0318 0.0500 23. 86 7 80 85 6 79 203406.6790 -0.0241 0.0500 24. 85 8 78 84 7 77 203433.4590 -0.0584 0.0500 25. 84 9 76 83 8 75 203470.4550 -0.0308 0.0500 26. 81 12 70 80 11 69 203689.6260 -0.0609 0.0500 27. 83 11 73 82 10 72 205779.8320 -0.0231 0.0500 28. 26 26 1 25 25 0 200716.2080 0.1004 0.0500 29. 28 25 4 27 24 3 200846.2570 0.0350 0.0500 30. 101 1 101 100 0 100 223086.3470 -0.0150 0.0500 31. 100 2 99 99 1 98 223093.6300 -0.0320 0.0500 32. 99 3 97 98 2 96 223101.0610 -0.0577 0.0500 33. 98 4 95 97 3 94 223109.3640 0.0056 0.0500 34. 97 5 93 96 4 92 223119.1680 0.0075 0.0500 35. 96 6 91 95 5 90 223131.4890 -0.0104 0.0500 36. 95 7 89 94 6 88 223147.6160 0.0121 0.0500 37. 94 8 87 93 7 86 223169.0940 0.0578 0.0500 38. 92 10 83 91 9 82 223236.5150 -0.0029 0.0500 39. 91 11 81 90 10 80 223288.6130 -0.0165 0.0500 40. 90 12 79 89 11 78 223358.8150 0.0345 0.0500 41. 89 13 77 88 12 76 223453.4190 0.0586 0.0500 42. 86 16 71 85 15 70 223998.5690 -0.0519 0.0500 43. 85 17 69 84 16 68 224345.9420 0.0374 0.0500 44. 134 5 130 133 4 129 304191.0400 0.0440 0.0500 45. 133 6 128 132 5 127 304198.5650 -0.0514 0.0500 46. 128 11 118 127 10 117 304268.2060 0.0198 0.0500 47. 126 13 114 125 12 113 304327.2920 -0.0110 0.0500 48. 124 15 110 123 14 109 304421.2900 -0.0308 0.0500 49. 123 16 108 122 15 107 304487.2620 0.0972 0.0500 50. 122 17 106 121 16 105 304569.8620 0.0245 0.0500 51. 121 18 104 120 17 103 304673.7410 0.0720 0.0500 52. 120 19 102 119 18 101 304804.2330 -0.0734 0.0500 53. 128 13 116 127 12 115 308698.4810 0.0229 0.0500 54. 127 14 114 126 13 113 308738.0280 -0.0883 0.0500 55. 125 16 110 124 15 109 308850.4220 0.0171 0.0500 56. 124 17 108 123 16 107 308928.6320 -0.0107 0.0500 57. 123 18 106 122 17 105 309026.6490 0.0302 0.0500 58. 122 19 104 121 18 103 309149.4270 -0.0397 0.0500 59. 119 22 98 118 21 97 309748.1380 0.0687 0.0500 60. 118 23 96 117 22 95 310068.8300 -0.0909 0.0500 ! ! R-type, band-II^- ! 61. 27 26 2 26 25 1 203361.7170 -0.0485 0.0500 62. 29 25 5 28 24 4 203490.9970 -0.0276 0.0500 63. 28 26 3 27 25 2 206007.1720 0.0510 0.0500 64. 30 25 6 29 24 5 206135.1130 -0.0591 0.0500 65. 29 29 1 28 28 0 224127.7840 0.0088 0.0500 66. 31 28 4 30 27 3 224258.9530 -0.0078 0.0500 67. 33 27 7 32 26 6 224386.6150 -0.0373 0.0500 68. 35 26 10 34 25 9 224506.9190 -0.0165 0.0500 69. 39 24 16 38 23 15 224698.0540 0.0492 0.0500 70. 41 23 19 40 22 18 224745.5120 -0.0369 0.0500 71. 37 36 2 36 35 1 281332.9410 0.0718 0.0500 72. 39 35 5 38 34 4 281466.2380 -0.0159 0.0500 73. 41 34 8 40 33 7 281596.5600 -0.0592 0.0500 74. 43 33 11 42 32 10 281721.5280 -0.0727 0.0500 75. 40 39 2 39 38 1 304684.7730 -0.0394 0.0500 76. 46 36 11 45 35 10 305078.9620 -0.0124 0.5000 77. 48 35 14 47 34 13 305199.3240 0.0622 0.0500 78. 50 34 17 49 33 16 305308.7740 -0.0077 0.0500 79. 52 33 20 51 32 19 305402.6900 0.0532 0.0500 80. 40 40 1 39 39 0 309826.0260 0.0397 0.0500 81. 42 39 4 41 38 3 309961.4970 -0.0119 0.0500 82. 44 38 7 43 37 6 310094.8940 -0.0316 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.048101 82 Distinct lines in fit Sigma.w = 0.961571 71 Degrees of freedom A /MHz 3912.8765(28) LJK /mHz 0.0 B /MHz 1532.9629(46) LKKJ/mHz 0.0 C /MHz 1099.94834(27) LK /mHz 0.0 DJ /kHz 0.09367(12) lJ /mHz 0.0 DJK /kHz 1.0166(17) lJK /mHz 0.0 DK /kHz 1.3462(27) lKJ /mHz 0.0 dJ /kHz 0.022084(66) lK /mHz 0.0 dK /kHz 0.57315(90) PJ /microHz 0.0 HJ / Hz 0.0 PJJK /microHz 0.0 HJK / Hz 0.0 PJK /microHz 0.0 HKJ / Hz -0.01722(91) PKJ /microHz 0.0 HK / Hz 0.00887(91) PKKJ /microHz 0.0 hJ / Hz 0.0 PK /microHz 0.0 hJK / Hz 0.0 pJ /microHz 0.0 hK / Hz -0.00895(50) 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 -0.0322 1.0000 C -0.0517 -0.7624 1.0000 DJ -0.1008 0.8369 -0.4149 1.0000 DJK 0.4241 0.6951 -0.6062 0.3812 1.0000 DK 0.7414 -0.5033 0.3484 -0.3563 -0.2773 1.0000 dJ -0.0986 0.8833 -0.5000 0.9944 0.4294 -0.3858 1.0000 dK 0.4254 0.6561 -0.4356 0.6172 0.8454 -0.1680 0.6208 1.0000 HKJ 0.5570 0.6048 -0.5000 0.3721 0.9652 -0.1071 0.4051 0.8940 HK 0.3388 -0.6263 0.4519 -0.4216 -0.6651 0.8634 -0.4545 -0.5665 hK 0.5964 -0.4218 0.1020 -0.6370 0.3062 0.3851 -0.6286 0.1902 HKJ HK hK HKJ 1.0000 HK -0.5663 1.0000 hK 0.4045 0.0524 1.0000 Mean value of |C.ij|, i.ne.j = 0.4850 Mean value of C.ij, i.ne.j = 0.1109 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 1 <0.05 * 3 <0.10 *** 3 <0.15 *** 2 <0.20 ** 0 <0.25 1 <0.30 * 3 <0.35 *** 5 <0.40 ***** 9 <0.45 ********* 2 <0.50 ** 3 <0.55 *** 4 <0.60 **** 7 <0.65 ******* 3 <0.70 *** 1 <0.75 * 1 <0.80 * 2 <0.85 ** 3 <0.90 *** 0 <0.95 2 <1.00 ** _______________________________________________________________________________ There are no influential transitions with hjj > 0.500 mean of all values = 0.1341 WORST FITTING LINES (line number=(o-c)/error): 28= 2.0 49= 1.9 60= -1.8 54= -1.8 12= -1.7 20= 1.5 52= -1.5 _______________________________________________________________________________