ASFIT version 29.V.2015 _______________________________________________________________________________ Trichloroethylene, common species, v8=1 excited state _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3952.8218281879007918178 +- 0.0014041659028005708 B = 1533.9731546565751614253 +- 0.0024519651430654071 C = 1103.5581755731507200835 +- 0.0001196524789532067 DJ = 0.0000931398670132539 +- 0.0000001213236424993 DJK = 0.0012580903222765174 +- 0.0000005094154761225 DK = 0.0016602717650069749 +- 0.0000015519540584812 dJ = 0.0000208662789952022 +- 0.0000000618952478329 dK = 0.0006742935580505728 +- 0.0000005348875645926 HKJ = -0.0000000032735350272 +- 0.0000000003093996843 HK = 0.0000000101629237942 +- 0.0000000004939596251 hK = 0.0000000025810892897 +- 0.0000000004020808961 Deviation of fit = 0.049322 Weighted deviation of fit = 0.986430 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! R-type, band-II^+ ! 1. 74 1 74 73 0 73 164349.1840 -0.0169 0.0500 2. 73 2 72 72 1 71 164357.1430 0.0165 0.0500 3. 72 3 70 71 2 69 164366.0320 0.0077 0.0500 4. 71 4 68 70 3 67 164377.2850 -0.0094 0.0500 5. 70 5 66 69 4 65 164392.9050 0.0568 0.0500 6. 69 6 64 68 5 63 164415.3200 -0.0116 0.0500 7. 67 8 60 66 7 59 164497.7210 0.0582 0.0500 8. 75 1 75 74 0 74 166552.8480 -0.0004 0.0500 9. 74 2 73 73 1 72 166560.7510 -0.0043 0.0500 10. 73 3 71 72 2 70 166569.5980 0.0139 0.0500 11. 72 4 69 71 3 68 166580.7270 0.0398 0.0500 12. 71 5 67 70 4 66 166595.9060 0.0038 0.0500 13. 69 7 63 68 6 62 166649.8160 0.0111 0.0500 14. 68 8 61 67 7 60 166697.1210 0.0001 0.0500 15. 67 9 59 66 8 58 166767.2200 0.0109 0.0500 16. 72 12 61 71 11 60 184677.6840 0.0037 0.0500 17. 90 1 90 89 0 89 199595.6880 -0.0135 0.0500 18. 89 2 88 88 1 87 199603.4890 0.0912 0.0500 19. 86 5 82 85 4 81 199632.3010 0.0564 0.0500 20. 85 6 80 84 5 79 199647.6590 0.1266 0.0500 21. 82 9 74 81 8 73 199737.6610 0.0368 0.0500 22. 81 10 72 80 9 71 199793.8540 0.0615 0.0500 23. 80 11 70 79 10 69 199872.1490 -0.0509 0.0500 24. 91 1 91 90 0 90 201797.7390 0.0272 0.0500 25. 90 2 89 89 1 88 201805.3460 -0.0514 0.0500 26. 88 4 85 87 3 84 201822.5830 0.0273 0.0500 27. 87 5 83 86 4 82 201833.9710 0.0355 0.0500 28. 84 8 77 83 7 76 201897.5010 0.0835 0.0500 29. 83 9 75 82 8 74 201936.4890 0.0318 0.0500 30. 82 10 73 81 9 72 201990.7280 0.0153 0.0500 31. 81 11 71 80 10 70 202066.0620 -0.1235 0.0500 32. 79 13 67 78 12 66 202319.4910 -0.0229 0.0500 33. 92 1 92 91 0 91 203999.5990 -0.0101 0.0500 34. 91 2 90 90 1 89 204007.3210 0.0364 0.0500 35. 90 3 88 89 2 87 204015.3120 0.0643 0.0500 36. 89 4 86 88 3 85 204024.3050 -0.0096 0.0500 37. 88 5 84 87 4 83 204035.5580 0.0341 0.0500 38. 87 6 82 86 5 81 204050.1800 -0.0289 0.0500 39. 86 7 80 85 6 79 204070.0950 -0.0029 0.0500 40. 85 8 78 84 7 77 204097.4270 -0.0322 0.0500 41. 84 9 76 83 8 75 204135.2660 -0.0470 0.0500 42. 83 10 74 82 9 73 204187.7450 -0.0087 0.0500 43. 82 11 72 81 10 71 204260.3340 -0.1227 0.0500 44. 81 12 70 80 11 69 204361.4970 -0.0147 0.0500 45. 93 1 93 92 0 92 206201.3540 -0.0385 0.0500 46. 92 2 91 91 1 90 206209.0270 -0.0310 0.0500 47. 91 3 89 90 2 88 206216.9910 0.0078 0.0500 48. 90 4 87 89 3 86 206225.9860 0.0225 0.0500 49. 89 5 85 88 4 84 206236.9870 -0.0211 0.0500 50. 88 6 83 87 5 82 206251.4290 0.0209 0.0500 51. 87 7 81 86 6 80 206270.8290 -0.0027 0.0500 52. 86 8 79 85 7 78 206297.4330 -0.0263 0.0500 53. 85 9 77 84 8 76 206334.1670 -0.0150 0.0500 54. 84 10 75 83 9 74 206384.8880 -0.0113 0.0500 55. 94 1 94 93 0 93 208403.0340 -0.0265 0.0500 56. 93 2 92 92 1 91 208410.7120 -0.0045 0.0500 57. 92 3 90 91 2 89 208418.6240 0.0192 0.0500 58. 91 4 88 90 3 87 208427.4940 -0.0070 0.0500 59. 90 5 86 89 4 85 208438.3390 -0.0472 0.0500 60. 89 6 84 88 5 83 208452.5110 -0.0005 0.0500 61. 88 7 82 87 6 81 208471.4510 -0.0366 0.0500 62. 87 8 80 86 7 79 208497.3910 -0.0214 0.0500 63. 86 9 78 85 8 77 208533.0520 -0.0034 0.0500 64. 85 10 76 84 9 75 208582.1250 -0.0092 0.0500 65. 83 12 72 82 11 71 208743.0940 0.0527 0.0500 66. 82 13 70 81 12 69 208872.5170 0.0878 0.0500 67. 101 1 101 100 0 100 223811.2610 -0.1433 0.0500 68. 100 2 99 99 1 98 223818.9530 -0.0481 0.0500 69. 99 3 97 98 2 96 223826.6410 -0.0158 0.0500 70. 98 4 95 97 3 94 223835.0180 -0.0097 0.0500 71. 97 5 93 96 4 92 223844.9080 -0.0196 0.0500 72. 96 6 91 95 5 90 223857.3400 -0.0337 0.0500 73. 95 7 89 94 6 88 223873.6230 -0.0241 0.0500 74. 94 8 87 93 7 86 223895.3460 -0.0308 0.0500 75. 93 9 85 92 8 84 223924.7170 0.0594 0.0500 76. 92 10 83 91 9 82 223964.1890 -0.0299 0.0500 77. 91 11 81 90 10 80 224017.6460 -0.0274 0.0500 78. 89 13 77 88 12 76 224187.6040 -0.0163 0.0500 79. 88 14 75 87 13 74 224320.3940 -0.0395 0.0500 80. 87 15 73 86 14 72 224502.5790 0.0466 0.0500 81. 111 16 95 110 17 94 281525.5530 0.0311 0.0500 82. 137 1 137 136 0 136 302948.2580 0.0709 0.0500 83. 136 2 135 135 1 134 302955.7270 0.1097 0.0500 84. 133 5 129 132 4 128 302976.0580 0.0523 0.0500 85. 132 6 127 131 5 126 302983.5840 0.0920 0.0500 86. 124 14 111 123 13 110 303156.7450 0.0188 0.0500 87. 119 19 101 118 18 100 303617.1560 0.0151 0.0500 88. 137 2 136 136 1 135 305150.9580 -0.0292 0.0500 89. 136 3 134 135 2 133 305157.8190 -0.0297 0.0500 90. 135 4 132 134 3 131 305164.4220 -0.0575 0.0500 91. 134 5 130 133 4 129 305171.2560 -0.0117 0.0500 92. 133 6 128 132 5 127 305178.5800 -0.0834 0.0500 93. 131 8 124 130 7 123 305197.4340 -0.0345 0.0500 94. 130 9 122 129 8 121 305210.1720 -0.0469 0.0500 95. 129 10 120 128 9 119 305226.2540 -0.0495 0.0500 96. 128 11 118 127 10 117 305246.7980 0.0491 0.0500 97. 124 15 110 123 14 109 305401.2420 0.0676 0.0500 98. 139 2 138 138 1 137 309541.1680 -0.0456 0.0500 99. 138 3 136 137 2 135 309548.0440 -0.0002 0.0500 100. 137 4 134 136 3 133 309554.5740 -0.0346 0.0500 101. 135 6 130 134 5 129 309568.5800 0.0783 0.0500 102. 134 7 128 133 6 127 309576.7730 0.0016 0.0500 103. 131 10 122 130 9 121 309614.2900 -0.0470 0.0500 104. 130 11 120 129 10 119 309633.9800 0.1041 0.0500 105. 128 13 116 127 12 115 309690.2780 0.0102 0.0500 106. 126 15 112 125 14 111 309780.6780 -0.0724 0.0500 107. 125 16 110 124 15 109 309844.3690 -0.0313 0.0500 108. 122 19 104 121 18 103 310151.8380 -0.0983 0.0500 109. 121 20 102 120 19 101 310312.0280 0.0675 0.0500 ! ! R-type, band-II^- ! 110. 21 21 1 20 20 0 163287.6280 0.0084 0.0500 111. 23 20 4 22 19 3 163349.4620 0.0636 0.0500 112. 25 19 7 24 18 6 163404.3200 -0.0395 0.0500 113. 27 18 10 26 17 9 163442.4400 -0.0736 0.0500 114. 22 21 2 21 20 1 165938.5990 -0.0252 0.0500 115. 24 20 5 23 19 4 165999.1510 0.0463 0.0500 116. 27 25 3 26 24 2 200134.4940 -0.0401 0.0500 117. 26 26 1 25 25 0 202719.1110 0.0166 0.0500 118. 28 25 4 27 24 3 202783.0800 -0.0309 0.0500 119. 28 26 3 27 25 2 208016.5530 0.0474 0.0500 120. 28 28 1 27 27 0 218479.4000 0.0912 0.0500 121. 30 27 4 29 26 3 218544.2020 -0.0509 0.0500 122. 36 36 1 35 35 0 281435.3390 -0.0273 0.0500 123. 38 35 4 37 34 3 281504.3400 -0.0504 0.0500 124. 40 34 7 39 33 6 281570.9090 0.0437 0.0500 125. 44 32 13 43 31 12 281686.9450 -0.0268 0.0500 126. 48 30 19 47 29 18 281754.2820 0.0145 0.0500 127. 52 28 25 51 27 24 281714.4490 0.0016 0.0500 128. 39 39 1 38 38 0 305003.9720 0.0528 0.0500 129. 41 38 4 40 37 3 305074.6780 0.0340 0.0500 130. 47 35 13 46 34 12 305265.4840 -0.0309 0.0500 131. 49 34 16 48 33 15 305313.9990 -0.0408 0.0500 132. 51 33 19 50 32 18 305348.5350 -0.0786 0.0500 133. 53 32 22 52 31 21 305363.2480 0.0388 0.0500 134. 57 30 28 56 29 27 305296.3240 0.0409 0.0500 135. 59 29 31 58 28 30 305187.4360 -0.0470 0.0500 136. 61 28 34 60 27 33 305000.7550 0.0759 0.0500 137. 41 39 3 40 38 2 310285.6540 -0.0318 0.0500 138. 43 38 6 42 37 5 310355.4010 -0.0286 0.0500 139. 45 37 9 44 36 8 310421.8900 0.0072 0.0500 140. 63 28 36 62 27 35 310113.6550 0.0177 0.0500 141. 65 27 39 64 26 38 309751.0400 -0.0576 0.0500 142. 42 40 3 41 39 2 318135.0110 0.0130 0.0500 143. 44 39 6 43 38 5 318205.3570 -0.0067 0.0500 144. 52 35 18 51 34 17 318432.9390 0.0103 0.0500 145. 56 33 23 55 32 24 318467.0010 0.0844 0.0500 146. 58 32 27 57 31 26 318442.4830 -0.0329 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.049322 146 Distinct lines in fit Sigma.w = 0.986430 135 Degrees of freedom A /MHz 3952.8218(14) LJK /mHz 0.0 B /MHz 1533.9731(24) LKKJ/mHz 0.0 C /MHz 1103.55817(11) LK /mHz 0.0 DJ /kHz 0.09313(12) lJ /mHz 0.0 DJK /kHz 1.25809(50) lJK /mHz 0.0 DK /kHz 1.6602(15) lKJ /mHz 0.0 dJ /kHz 0.020866(61) lK /mHz 0.0 dK /kHz 0.67429(53) PJ /microHz 0.0 HJ / Hz 0.0 PJJK /microHz 0.0 HJK / Hz 0.0 PJK /microHz 0.0 HKJ / Hz -0.00327(30) PKJ /microHz 0.0 HK / Hz 0.01016(49) PKKJ /microHz 0.0 hJ / Hz 0.0 PK /microHz 0.0 hJK / Hz 0.0 pJ /microHz 0.0 hK / Hz 0.00258(40) 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 -0.2592 1.0000 C 0.0888 -0.6104 1.0000 DJ -0.2321 0.8871 -0.3628 1.0000 DJK 0.3007 -0.0441 -0.1109 -0.3212 1.0000 DK 0.8923 -0.2206 0.0978 -0.1104 -0.0761 1.0000 dJ -0.2341 0.8998 -0.3904 0.9993 -0.3088 -0.1158 1.0000 dK -0.0508 0.7567 -0.3618 0.8823 -0.0270 -0.0488 0.8783 1.0000 HKJ 0.4293 0.0940 -0.0797 -0.0091 0.8467 0.1467 -0.0055 0.3441 HK 0.6643 -0.1777 0.0583 -0.0815 -0.3813 0.8964 -0.0848 -0.1912 hK 0.3881 -0.8112 0.2773 -0.8914 0.5033 0.2147 -0.8934 -0.5877 HKJ HK hK HKJ 1.0000 HK -0.2661 1.0000 hK 0.3502 0.0240 1.0000 Mean value of |C.ij|, i.ne.j = 0.3685 Mean value of C.ij, i.ne.j = 0.0650 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 6 <0.05 ****** 9 <0.10 ********* 4 <0.15 **** 2 <0.20 ** 4 <0.25 **** 3 <0.30 *** 4 <0.35 **** 6 <0.40 ****** 1 <0.45 * 0 <0.50 1 <0.55 * 1 <0.60 * 1 <0.65 * 1 <0.70 * 0 <0.75 1 <0.80 * 2 <0.85 ** 8 <0.90 ******** 0 <0.95 1 <1.00 * _______________________________________________________________________________ There are no influential transitions with hjj > 0.500 mean of all values = 0.0753 WORST FITTING LINES (line number=(o-c)/error): 67= -2.9 20= 2.5 31= -2.5 43= -2.5 83= 2.2 104= 2.1 108= -2.0 _______________________________________________________________________________