ASFIT version 29.V.2015 _______________________________________________________________________________ Trichloroethylene, common species, v12=1 excited state _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3951.6491688741220968950 +- 0.0038095351297535280 B = 1535.2780272574082118808 +- 0.0036281092023730554 C = 1104.7196498685345886770 +- 0.0001743255833102581 DJ = 0.0000937196581614287 +- 0.0000001708466761276 DJK = 0.0013518980416594374 +- 0.0000008511066080323 DK = 0.0017402330813852430 +- 0.0000030576223808550 dJ = 0.0000211133924026682 +- 0.0000000872053488773 dK = 0.0007141556168351994 +- 0.0000007411574624418 HKJ = -0.0000000026641778410 +- 0.0000000004988656757 HK = 0.0000000077483071029 +- 0.0000000007746884400 hK = 0.0000000032021030696 +- 0.0000000005278423184 Deviation of fit = 0.051758 Weighted deviation of fit = 1.035152 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! R-type, band-II^+ ! 1. 90 1 90 89 0 89 199804.1280 -0.0262 0.0500 2. 89 2 88 88 1 87 199808.7620 -0.0056 0.0500 3. 88 3 86 87 2 85 199813.6910 -0.0064 0.0500 4. 87 4 84 86 3 83 199819.8140 0.0094 0.0500 5. 86 5 82 85 4 81 199828.1990 0.0078 0.0500 6. 85 6 80 84 5 79 199840.3050 0.0246 0.0500 7. 84 7 78 83 6 77 199857.9370 0.0074 0.0500 8. 83 8 76 82 7 75 199883.5790 -0.0158 0.0500 9. 82 9 74 81 8 73 199920.5820 0.0072 0.0500 10. 81 10 72 80 9 71 199973.4130 0.0259 0.0500 11. 80 11 70 79 10 69 200048.4060 0.0370 0.0500 12. 79 12 68 78 11 67 200154.6060 -0.0837 0.0500 13. 78 13 66 77 12 65 200306.1560 -0.0230 0.0500 14. 77 14 64 76 13 63 200525.2630 0.0275 0.0500 15. 91 1 91 90 0 90 202008.4510 -0.0258 0.0500 16. 90 2 89 89 1 88 202013.0310 -0.0441 0.0500 17. 89 3 87 88 2 86 202017.9910 0.0312 0.0500 18. 88 4 85 87 3 84 202023.9730 0.0033 0.0500 19. 87 5 83 86 4 82 202032.1780 0.0034 0.0500 20. 86 6 81 85 5 80 202043.9770 0.0258 0.0500 21. 85 7 79 84 6 78 202061.1210 0.0308 0.0500 22. 84 8 77 83 7 76 202086.0380 0.0889 0.0500 23. 83 9 75 82 8 74 202121.7200 0.0397 0.0500 24. 82 10 73 81 9 72 202172.5780 0.0009 0.0500 25. 80 12 69 79 11 68 202346.4240 0.0097 0.0500 26. 77 15 63 76 14 62 203006.5880 0.0611 0.0500 27. 93 1 93 92 0 92 206416.7250 -0.0567 0.0500 28. 92 2 91 91 1 90 206421.3220 -0.0286 0.0500 29. 90 4 87 89 3 86 206431.9720 0.0001 0.0500 30. 89 5 85 88 4 84 206439.8460 0.0154 0.0500 31. 88 6 83 87 5 82 206451.0410 0.0254 0.0500 32. 87 7 81 86 6 80 206467.2420 0.0485 0.0500 33. 86 8 79 85 7 78 206490.5380 -0.0040 0.0500 34. 84 15 70 83 14 69 218160.5770 -0.1098 0.0500 35. 87 14 74 86 13 73 222324.5150 -0.0104 0.0500 36. 86 15 72 85 14 71 222511.2880 -0.0037 0.0500 37. 85 16 70 84 15 69 222774.7440 0.0603 0.0500 38. 101 1 101 100 0 100 224045.2330 -0.0483 0.0500 39. 100 2 99 99 1 98 224049.7050 -0.0374 0.0500 40. 99 3 97 98 2 96 224054.2200 -0.0092 0.0500 41. 98 4 95 97 3 94 224059.3630 -0.0362 0.0500 42. 97 5 93 96 4 92 224066.1200 0.0527 0.0500 43. 95 7 89 94 6 88 224088.2360 0.0046 0.0500 44. 94 8 87 93 7 86 224106.6580 0.0222 0.0500 45. 93 9 85 92 8 84 224132.5390 -0.0174 0.0500 46. 92 10 83 91 9 82 224168.6960 -0.0216 0.0500 47. 91 11 81 90 10 80 224218.7370 0.0131 0.0500 48. 90 12 79 89 11 78 224287.4220 -0.0147 0.0500 49. 88 14 75 87 13 74 224510.6370 -0.0345 0.0500 50. 87 15 73 86 14 72 224688.8010 -0.0782 0.0500 51. 118 11 108 117 10 107 283564.8960 -0.0494 0.0500 52. 117 12 106 116 11 105 283594.5790 0.1050 0.0500 53. 137 1 137 136 0 136 303265.1400 0.0794 0.0500 54. 136 2 135 135 1 134 303269.1850 0.0428 0.0500 55. 135 3 133 134 2 132 303272.6920 0.0677 0.0500 56. 133 5 129 132 4 128 303279.1370 -0.0778 0.0500 57. 131 7 125 130 6 124 303288.3760 0.0961 0.0500 58. 130 8 123 129 7 122 303295.1750 0.0285 0.0500 59. 129 9 121 128 8 120 303304.5580 0.0362 0.0500 60. 128 10 119 127 9 118 303317.3300 0.0423 0.0500 61. 127 11 117 126 10 116 303334.5733 0.0759 0.0500 62. 126 12 115 125 11 114 303357.5260 0.1072 0.0500 63. 138 1 138 137 0 137 305462.7480 0.0147 0.0500 64. 136 3 134 135 2 133 305470.3080 0.0432 0.0500 65. 133 6 128 132 5 127 305480.6290 0.0158 0.0500 66. 132 7 126 131 6 125 305485.5000 -0.0724 0.0500 67. 131 8 124 130 7 123 305492.1700 -0.0721 0.0500 68. 130 9 122 129 8 121 305501.2710 -0.0779 0.0500 69. 129 10 120 128 9 119 305513.8070 0.0533 0.0500 70. 128 11 118 127 10 117 305530.4720 -0.0112 0.0500 71. 139 2 138 138 1 137 309861.5480 -0.0698 0.0500 72. 138 3 136 137 2 135 309865.0240 -0.0077 0.0500 73. 137 4 134 136 3 133 309868.0990 -0.0350 0.0500 74. 136 5 132 135 4 131 309871.2750 -0.0278 0.0500 75. 135 6 130 134 5 129 309875.0010 0.0260 0.0500 76. 134 7 128 133 6 127 309879.6720 0.0137 0.0500 77. 133 8 126 132 7 125 309885.9560 0.0108 0.0500 78. 132 9 124 131 8 123 309894.4160 -0.1155 0.0500 79. 131 10 122 130 9 121 309906.1360 -0.1028 0.0500 80. 129 12 118 128 11 117 309943.1060 -0.0063 0.0500 81. 128 13 116 127 12 115 309970.8150 -0.0391 0.0500 82. 127 14 114 126 13 113 310006.9620 -0.0183 0.0500 ! ! R-type, band-II^- ! 83. 30 27 4 29 26 3 218476.2910 0.1183 0.0500 84. 34 26 9 33 25 8 223841.1720 -0.0129 0.0500 85. 40 23 18 39 22 17 223938.5830 0.0130 0.0500 86. 42 22 21 41 21 20 223892.4210 -0.0581 0.0500 87. 36 36 1 35 35 0 281321.2020 0.0400 0.0500 88. 38 35 4 37 34 3 281400.4780 0.0052 0.0500 89. 40 34 7 39 33 6 281477.1310 -0.0772 0.0500 90. 42 33 10 41 32 9 281549.3170 0.0230 0.0500 91. 44 32 13 43 31 12 281613.6770 -0.0887 0.0500 92. 46 31 16 45 30 15 281666.4550 0.0205 0.0500 93. 52 28 25 51 27 24 281681.6940 -0.0900 0.0500 94. 54 27 28 53 26 27 281598.7440 -0.0718 0.0500 95. 39 39 1 38 38 0 304873.6970 -0.0137 0.0500 96. 41 38 4 40 37 3 304954.8560 0.0282 0.0500 97. 43 37 7 42 36 6 305033.5990 0.0107 0.0500 98. 45 36 10 44 35 9 305108.3170 -0.0056 0.0500 99. 47 35 13 46 34 12 305176.7240 0.0232 0.0500 100. 49 34 16 48 33 15 305235.5840 0.0758 0.0500 101. 53 32 22 52 31 21 305305.1200 -0.0367 0.0500 102. 55 31 25 54 30 24 305301.6730 -0.0211 0.0500 103. 61 28 34 60 27 33 304982.9050 0.0244 0.0500 104. 63 27 37 62 26 36 304695.2750 0.0563 0.0500 105. 41 39 3 40 38 2 310158.6400 -0.0221 0.0500 106. 43 38 6 42 37 5 310238.7840 -0.0178 0.0500 107. 45 37 9 44 36 8 310315.6260 0.0050 0.0500 108. 47 36 12 46 35 11 310387.1850 0.0544 0.0500 109. 49 35 15 48 34 14 310450.5180 -0.0732 0.0500 110. 61 29 32 60 28 33 310323.2790 0.0829 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.051758 110 Distinct lines in fit Sigma.w = 1.035152 99 Degrees of freedom A /MHz 3951.6491(38) LJK /mHz 0.0 B /MHz 1535.2780(36) LKKJ/mHz 0.0 C /MHz 1104.71964(17) LK /mHz 0.0 DJ /kHz 0.09371(17) lJ /mHz 0.0 DJK /kHz 1.35189(85) lJK /mHz 0.0 DK /kHz 1.7402(30) lKJ /mHz 0.0 dJ /kHz 0.021113(87) lK /mHz 0.0 dK /kHz 0.71415(74) PJ /microHz 0.0 HJ / Hz 0.0 PJJK /microHz 0.0 HJK / Hz 0.0 PJK /microHz 0.0 HKJ / Hz -0.00266(49) PKJ /microHz 0.0 HK / Hz 0.00774(77) PKKJ /microHz 0.0 hJ / Hz 0.0 PK /microHz 0.0 hJK / Hz 0.0 pJ /microHz 0.0 hK / Hz 0.00320(52) 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 -0.5186 1.0000 C 0.2701 -0.6621 1.0000 DJ -0.5382 0.9436 -0.5109 1.0000 DJK 0.7349 -0.3338 0.1406 -0.4959 1.0000 DK 0.9380 -0.4442 0.2216 -0.4223 0.5155 1.0000 dJ -0.5384 0.9506 -0.5315 0.9996 -0.4889 -0.4240 1.0000 dK -0.2197 0.8334 -0.5344 0.8781 -0.1490 -0.1677 0.8772 1.0000 HKJ 0.7248 -0.1663 0.0780 -0.2632 0.9123 0.5878 -0.2598 0.1253 HK 0.7568 -0.3626 0.1592 -0.3176 0.1942 0.9171 -0.3193 -0.2096 hK 0.6795 -0.8160 0.3367 -0.8598 0.6286 0.5775 -0.8601 -0.5340 HKJ HK hK HKJ 1.0000 HK 0.2480 1.0000 hK 0.5376 0.3767 1.0000 Mean value of |C.ij|, i.ne.j = 0.5107 Mean value of C.ij, i.ne.j = 0.0763 _______________________________________________________________________________ There are no influential transitions with hjj > 0.500 mean of all values = 0.1000 WORST FITTING LINES (line number=(o-c)/error): 83= 2.4 78= -2.3 34= -2.2 62= 2.1 52= 2.1 79= -2.1 57= 1.9 _______________________________________________________________________________