ASFIT version 29.V.2015 _______________________________________________________________________________ Trichloroethylene, common species, v9=1 excited state _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3929.1236890322738872783 +- 0.0049642624357085817 B = 1533.1341768286131355126 +- 0.0035021025712139082 C = 1101.7011199261389720050 +- 0.0001572687811340320 DJ = 0.0000916014914374129 +- 0.0000001747850595517 DJK = 0.0011396913207671379 +- 0.0000008771059812042 DK = 0.0014679412283670405 +- 0.0000047825593124566 dJ = 0.0000206053185603387 +- 0.0000000890002253133 dK = 0.0006166152754057720 +- 0.0000006701965802177 HKJ = -0.0000000096703931482 +- 0.0000000006330025153 HK = 0.0000000063444254516 +- 0.0000000011542998646 hK = 0.0000000019624211099 +- 0.0000000006684773522 Deviation of fit = 0.052158 Weighted deviation of fit = 1.043150 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! R-type, band-II^+ ! 1. 90 1 90 89 0 89 199261.5480 0.0447 0.0500 2. 89 2 88 88 1 87 199267.1190 0.0279 0.0500 3. 88 3 86 87 2 85 199273.0700 0.0118 0.0500 4. 87 4 84 86 3 83 199280.2450 -0.0021 0.0500 5. 86 5 82 85 4 81 199289.7360 -0.0012 0.0500 6. 85 6 80 84 5 79 199302.9330 0.0107 0.0500 7. 84 7 78 83 6 77 199321.6270 0.0051 0.0500 8. 83 8 76 82 7 75 199348.2840 0.0430 0.0500 9. 82 9 74 81 8 73 199386.0570 0.0495 0.0500 10. 81 10 72 80 9 71 199439.3610 0.0237 0.0500 11. 80 11 70 79 10 69 199514.4680 0.0520 0.0500 12. 78 13 66 77 12 65 199770.0450 0.0042 0.0500 13. 91 1 91 90 0 90 201459.9630 0.0624 0.0500 14. 90 2 89 89 1 88 201465.4910 0.0119 0.0500 15. 89 3 87 88 2 86 201471.4230 0.0149 0.0500 16. 88 4 85 87 3 84 201478.5400 0.0317 0.0500 17. 87 5 83 86 4 82 201487.8110 -0.0161 0.0500 18. 86 6 81 85 5 80 201500.6920 -0.0213 0.0500 19. 85 7 79 84 6 78 201518.9320 0.0115 0.0500 20. 84 8 77 83 7 76 201544.7170 -0.0405 0.0500 21. 83 9 75 82 8 74 201581.3100 0.0010 0.0500 22. 82 10 73 81 9 72 201632.7830 0.0107 0.0500 23. 81 11 71 80 10 70 201704.9780 -0.0120 0.0500 24. 79 13 67 78 12 66 201949.2840 0.0270 0.0500 25. 93 1 93 92 0 92 205856.3860 0.0237 0.0500 26. 92 2 91 91 1 90 205861.9170 -0.0062 0.0500 27. 91 3 89 90 2 88 205867.7750 -0.0043 0.0500 28. 90 4 87 89 3 86 205874.6920 -0.0180 0.0500 29. 89 5 85 88 4 84 205883.6800 -0.0238 0.0500 30. 88 6 83 87 5 82 205896.0300 0.0051 0.0500 31. 87 7 81 86 6 80 205913.3070 0.0012 0.0500 32. 86 8 79 85 7 78 205937.6260 -0.0529 0.0500 33. 85 9 77 84 8 76 205971.9800 0.0115 0.0500 34. 84 10 75 83 9 74 206019.9830 0.0039 0.0500 35. 83 11 73 82 10 72 206086.8940 -0.0499 0.0500 36. 82 12 71 81 11 70 206180.2600 0.0075 0.0500 37. 137 2 136 136 1 135 304644.2530 -0.0079 0.0500 38. 136 3 134 135 2 133 304649.1270 -0.0020 0.0500 39. 135 4 132 134 3 131 304653.8020 -0.0158 0.0500 40. 134 5 130 133 4 129 304658.6940 -0.0133 0.0500 41. 133 6 128 132 5 127 304664.3530 0.1146 0.0500 42. 132 7 126 131 6 125 304670.9650 0.0395 0.0500 43. 131 8 124 130 7 123 304679.3370 -0.0342 0.0500 44. 130 9 122 129 8 121 304690.2410 -0.0446 0.0500 45. 129 10 120 128 9 119 304704.5630 0.0526 0.0500 46. 128 11 118 127 10 117 304722.9710 -0.0786 0.0500 47. 127 12 116 126 11 115 304747.1610 0.0523 0.0500 48. 126 13 114 125 12 113 304778.1230 -0.0243 0.0500 49. 125 14 112 124 13 111 304818.0380 0.0908 0.0500 50. 124 15 110 123 14 109 304868.7540 0.0487 0.0500 51. 101 1 101 100 0 100 223437.5770 -0.0142 0.0500 52. 100 2 99 99 1 98 223443.0720 -0.0210 0.0500 53. 99 3 97 98 2 96 223448.6770 -0.0182 0.0500 54. 98 4 95 97 3 94 223455.1040 0.0635 0.0500 55. 97 5 93 96 4 92 223462.8770 -0.0491 0.0500 56. 96 6 91 95 5 90 223473.2800 -0.0679 0.0500 57. 95 7 89 94 6 88 223487.4810 -0.0786 0.0500 58. 94 8 87 93 7 86 223507.0420 -0.1131 0.0500 59. 93 9 85 92 8 84 223534.2350 0.0532 0.0500 60. 92 10 83 91 9 82 223571.2250 -0.0800 0.0500 61. 91 11 81 90 10 80 223621.9820 -0.0657 0.0500 62. 90 12 79 89 11 78 223691.1980 0.0421 0.0500 63. 89 13 77 88 12 76 223785.1280 -0.0440 0.0500 64. 88 14 75 87 13 74 223913.3270 -0.0564 0.0500 65.? 87 15 73 86 14 72 224089.6510 0.1603 0.0500 >3*Err 66. 140 1 140 139 0 139 309022.1490 -0.0137 0.0500 67. 139 2 138 138 1 137 309027.5380 0.0013 0.0500 68. 138 3 136 137 2 135 309032.3640 -0.0128 0.0500 69. 137 4 134 136 3 133 309037.0180 0.0154 0.0500 70. 136 5 132 135 4 131 309041.7450 -0.0376 0.0500 71. 135 6 130 134 5 129 309047.1250 -0.0178 0.0500 72. 134 7 128 133 6 127 309053.5560 -0.0228 0.0500 73. 133 8 126 132 7 125 309061.7140 0.0445 0.0500 74. 132 9 124 131 8 123 309072.0240 -0.0707 0.0500 75. 131 10 122 130 9 121 309085.6710 0.0135 0.0500 76. 130 11 120 129 10 119 309103.3450 0.0326 0.0500 77. 129 12 118 128 11 117 309126.2190 0.0179 0.0500 78. 128 13 116 127 12 115 309155.8030 0.1029 0.0500 79. 127 14 114 126 13 113 309193.4970 0.0147 0.0500 80. 126 15 112 125 14 111 309241.6070 0.0071 0.0500 81. 125 16 110 124 15 109 309302.4870 -0.1110 0.0500 82. 124 17 108 123 16 107 309379.6470 -0.0244 0.0500 83. 123 18 106 122 17 105 309476.8350 -0.0534 0.0500 84. 122 19 104 121 18 103 309599.5070 -0.0113 0.0500 ! ! R-type, band-II^- ! 85. 26 26 1 25 25 0 201529.6080 0.0550 0.0500 86. 28 25 4 27 24 3 201632.7830 0.0608 0.0500 87. 30 28 3 29 27 2 222491.6190 0.0057 0.0500 88. 32 27 6 31 26 5 222593.7510 -0.0755 0.0500 89. 36 25 12 35 24 11 222774.7440 -0.0978 0.0500 90. 38 24 15 37 23 14 222840.0430 -0.0688 0.0500 91. 42 22 21 41 21 20 222854.8650 0.0147 0.0500 92. 44 21 24 43 20 23 222754.3410 0.0106 0.0500 93. 46 20 27 45 19 26 222522.0730 0.0741 0.0500 94. 39 39 1 38 38 0 303244.5670 0.0302 0.0500 95. 41 38 4 40 37 3 303353.4070 -0.0377 0.0500 96. 43 37 7 42 36 6 303460.0960 -0.0048 0.0500 97. 45 36 10 44 35 9 303562.7730 -0.0285 0.0500 98. 47 35 13 46 34 12 303659.2800 0.1050 0.0500 99. 49 34 16 48 33 15 303746.0450 0.0914 0.0500 100. 53 32 22 52 31 21 303871.1760 0.0009 0.0500 101. 55 31 25 54 30 24 303895.1670 0.0663 0.0500 102. 57 30 28 56 29 27 303878.8560 0.0011 0.0500 103. 61 28 34 60 27 33 303654.4840 -0.0051 0.0500 104. 63 27 37 62 26 36 303390.1580 -0.1088 0.0500 105. 65 26 40 64 25 39 302963.8980 0.0439 0.0500 106. 45 37 9 44 36 8 308736.0530 0.0048 0.0500 107. 47 36 12 46 35 11 308835.4200 -0.0591 0.0500 108. 49 35 15 48 34 14 308926.8380 -0.0251 0.0500 109. 51 34 18 50 33 17 309006.3100 -0.0865 0.0500 110. 55 32 24 54 31 23 309107.3710 0.0385 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.052158 110 Distinct lines in fit Sigma.w = 1.043150 99 Degrees of freedom A /MHz 3929.1236(49) LJK /mHz 0.0 B /MHz 1533.1341(35) LKKJ/mHz 0.0 C /MHz 1101.70111(15) LK /mHz 0.0 DJ /kHz 0.09160(17) lJ /mHz 0.0 DJK /kHz 1.13969(87) lJK /mHz 0.0 DK /kHz 1.4679(47) lKJ /mHz 0.0 dJ /kHz 0.020605(89) lK /mHz 0.0 dK /kHz 0.61661(67) PJ /microHz 0.0 HJ / Hz 0.0 PJJK /microHz 0.0 HJK / Hz 0.0 PJK /microHz 0.0 HKJ / Hz -0.00967(63) PKJ /microHz 0.0 HK / Hz 0.0063(11) PKKJ /microHz 0.0 hJ / Hz 0.0 PK /microHz 0.0 hJK / Hz 0.0 pJ /microHz 0.0 hK / Hz 0.00196(66) 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 -0.6127 1.0000 C 0.2205 -0.5518 1.0000 DJ -0.5892 0.9221 -0.3303 1.0000 DJK 0.8183 -0.4646 0.0552 -0.6019 1.0000 DK 0.9798 -0.5754 0.2126 -0.5264 0.7196 1.0000 dJ -0.5925 0.9310 -0.3540 0.9995 -0.5968 -0.5307 1.0000 dK -0.1059 0.7132 -0.3251 0.8134 -0.1293 -0.0735 0.8101 1.0000 HKJ 0.8826 -0.3821 0.0937 -0.4104 0.9159 0.8353 -0.4108 0.1324 HK 0.9162 -0.5539 0.1973 -0.5022 0.5795 0.9684 -0.5061 -0.1390 hK 0.8350 -0.8423 0.2497 -0.8813 0.8086 0.7819 -0.8830 -0.4531 HKJ HK hK HKJ 1.0000 HK 0.6874 1.0000 hK 0.7505 0.6979 1.0000 Mean value of |C.ij|, i.ne.j = 0.5719 Mean value of C.ij, i.ne.j = 0.1019 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 0 <0.05 3 <0.10 *** 4 <0.15 **** 1 <0.20 * 3 <0.25 *** 0 <0.30 2 <0.35 ** 2 <0.40 ** 2 <0.45 ** 2 <0.50 ** 4 <0.55 **** 7 <0.60 ******* 2 <0.65 ** 2 <0.70 ** 2 <0.75 ** 2 <0.80 ** 7 <0.85 ******* 3 <0.90 *** 4 <0.95 **** 3 <1.00 *** _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj > 0.500 94. 39 39 1 38 38 0 303244.5670 0.0302 0.5104 mean of all values = 0.1000 WORST FITTING LINES (line number=(o-c)/error): 65= 3.2 41= 2.3 58= -2.3 81= -2.2 104= -2.2 98= 2.1 78= 2.1 _______________________________________________________________________________