ASFIT version 1.XII.2010 _______________________________________________________________________________ Trichloroethylene, common isotopic species _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3945.9079283053742983611 +- 0.0007145886612341797 B = 1533.3852403562184463226 +- 0.0002829535909485446 C = 1103.4786902556891163840 +- 0.0001394972248454337 DJ = 0.0000930922644317414 +- 0.0000000260558044227 DJK = 0.0012661544372826203 +- 0.0000001819225737526 DK = 0.0016268423883542536 +- 0.0000007903767562988 dJ = 0.0000209750135347143 +- 0.0000000138909558435 dK = 0.0006734326995442570 +- 0.0000001940722097444 HJ = 0.0000000000144047644 +- 0.0000000000013896122 HJK = 0.0000000008866992577 +- 0.0000000000347886552 HKJ = -0.0000000045013891126 +- 0.0000000000997687117 HK = 0.0000000088102461207 +- 0.0000000002483982756 hJ = 0.0000000000077096562 +- 0.0000000000007204451 hJK = 0.0000000005201188738 +- 0.0000000000198378289 hK = 0.0000000059900085920 +- 0.0000000001577935133 Deviation of fit = 0.046449 Weighted deviation of fit = 0.830519 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! R-type, band-II^+ ! 1. 74 1 74 73 0 73 164335.8390 0.0077 0.0500 2. 73 2 72 72 1 71 164339.8550 -0.0073 0.0500 3. 72 3 70 71 2 69 164344.8550 -0.0130 0.0500 4. 71 4 68 70 3 67 164352.2450 0.0014 0.0500 5. 70 5 66 69 4 65 164363.9230 0.0295 0.0500 6. 69 6 64 68 5 63 164382.4500 -0.0036 0.0500 7. 68 7 62 67 6 61 164411.6230 -0.0159 0.0500 8. 67 8 60 66 7 59 164456.8500 0.0394 0.0500 9. 66 9 58 65 8 57 164525.9710 0.0227 0.0500 10. 64 10 54 63 11 53 164793.0900 -0.0118 0.0500 11. 63 11 52 62 12 51 165038.6820 0.0125 0.0500 12. 63 12 52 62 11 51 165059.2830 -0.0074 0.0500 13. 62 13 50 61 12 49 165633.9370 -0.0224 0.0500 14. 62 12 50 61 13 49 165312.4760 0.0042 0.0500 15. 75 1 75 74 0 74 166539.3500 0.0146 0.0500 16. 74 2 73 73 1 72 166543.3650 0.0195 0.0500 17. 73 3 71 72 2 70 166548.2760 -0.0041 0.0500 18. 72 4 69 71 3 68 166555.4970 0.0100 0.0500 19. 71 5 67 70 4 66 166566.7940 -0.0033 0.0500 20. 70 6 65 69 5 64 166584.7380 0.0065 0.0500 21. 69 7 63 68 6 62 166612.8520 0.0308 0.0500 22. 68 8 61 67 7 60 166656.1420 0.0151 0.0500 23. 67 9 59 66 8 58 166722.1210 0.0053 0.0500 24. 66 10 57 65 9 56 166822.2520 -0.0039 0.0500 25. 64 12 53 63 11 52 167219.1430 0.0315 0.0500 26. 64 11 53 63 12 52 167207.2760 0.0355 0.0500 27. 63 13 51 62 12 50 167698.4960 0.0515 0.0500 28. 63 12 51 62 13 50 167504.6320 0.0098 0.0500 29. 70 13 57 69 14 56 185153.8080 0.0008 0.0500 30. 70 14 57 69 13 56 185199.0340 0.0217 0.0500 31. 84 1 84 83 0 83 186366.5360 -0.0203 0.0500 32. 75 15 60 74 16 59 200989.6490 -0.0393 0.0500 33. 90 1 90 89 0 89 199580.0870 -0.0039 0.0500 34. 89 2 88 88 1 87 199583.9210 0.0683 0.0500 35. 88 3 86 87 2 85 199587.9880 0.0226 0.0500 36. 87 4 84 86 3 83 199593.3140 0.0272 0.0500 37. 86 5 82 85 4 81 199600.9590 0.0437 0.0500 38. 85 6 80 84 5 79 199612.3430 0.0737 0.0500 39. 84 7 78 83 6 77 199629.2770 0.0757 0.0500 40. 83 8 76 82 7 75 199654.2090 0.0478 0.0500 41. 82 9 74 81 8 73 199690.4940 0.0538 0.0500 42. 82 9 74 81 8 73 199690.4290 -0.0112 0.0500 43. 81 10 72 80 9 71 199742.5490 0.0025 0.0500 44. 80 11 70 79 10 69 199816.8040 -0.0014 0.0500 45. 79 12 68 78 11 67 199922.3890 0.0191 0.0500 46. 78 13 66 77 12 65 200073.0270 -0.0203 0.0500 47. 91 1 91 90 0 90 201782.0780 0.1131 0.0500 48. 89 3 87 88 2 86 201789.7730 -0.0104 0.0500 49. 88 4 85 87 3 84 201794.9930 -0.0173 0.0500 50. 87 5 83 86 4 82 201802.4620 0.0018 0.0500 51. 86 6 81 85 5 80 201813.4810 -0.0247 0.0500 52. 85 7 79 84 6 78 201829.9920 0.0597 0.0500 53. 84 8 77 83 7 76 201854.1200 0.0284 0.0500 54. 83 9 75 82 8 74 201889.1420 0.0133 0.0500 55. 82 10 73 81 9 72 201939.4210 0.0930 0.0500 56. 81 11 71 80 10 70 202010.6640 0.0010 0.0500 57. 80 12 69 79 11 68 202111.7320 0.0221 0.0500 58. 79 13 67 78 12 66 202255.2580 -0.0119 0.0500 59. 93 1 93 92 0 92 206185.3560 -0.0187 0.0500 60. 92 2 91 91 1 90 206189.0890 -0.0086 0.0500 61. 91 3 89 90 2 88 206193.0690 -0.0164 0.0500 62. 90 4 87 89 3 86 206198.1030 -0.0284 0.0500 63. 89 5 85 88 4 84 206205.2120 -0.0299 0.0500 64. 88 6 83 87 5 82 206215.6770 -0.0266 0.0500 65. 87 7 81 86 6 80 206231.1560 -0.0226 0.0500 66. 86 8 79 85 7 78 206253.8330 -0.0058 0.0500 67. 85 9 77 84 8 76 206286.5690 0.0057 0.0500 68. 84 10 75 83 9 74 206333.2330 -0.0018 0.0500 69. 83 11 73 82 10 72 206399.2000 -0.0017 0.0500 70. 82 12 71 81 11 70 206492.0270 -0.0040 0.0500 71. 81 12 69 80 13 68 206622.8230 0.0246 0.1000 72. 80 14 67 79 13 66 206808.5500 -0.0281 0.1000 73. 83 15 68 82 16 67 218197.7240 0.0256 0.0500 74. 83 16 68 82 15 67 218201.5310 0.0072 0.0500 75. 86 43 43 86 42 44 218137.7060 -0.0657 0.0500 76. 85 43 42 85 42 43 218310.6730 -0.0794 0.0500 77. 101 1 101 100 0 100 223794.2930 -0.0292 0.0500 78. 100 2 99 99 1 98 223797.9130 -0.0404 0.0500 79. 99 3 97 98 2 96 223801.6000 -0.0496 0.0500 80. 98 4 95 97 3 94 223806.0090 -0.0563 0.0500 81. 97 5 93 96 4 92 223811.9760 -0.0365 0.0500 82. 96 6 91 95 5 90 223820.4780 -0.0272 0.0500 83. 95 7 89 94 6 88 223832.7920 -0.0281 0.0500 84. 94 8 87 93 7 86 223850.5470 -0.0332 0.0500 85. 93 9 85 92 8 84 223875.8740 0.0018 0.0500 86. 92 10 83 91 9 82 223911.4030 -0.0111 0.0500 87. 91 11 81 90 10 80 223960.7700 -0.0326 0.0500 88. 90 12 79 89 11 78 224028.8430 -0.0465 0.0500 89. 89 13 77 88 12 76 224122.3590 -0.0168 0.0500 90. 88 14 75 87 13 74 224250.7870 -0.0093 0.0500 91. 87 15 73 86 14 72 224428.2320 -0.0330 0.0500 92. 87 14 73 86 15 72 224428.2320 0.0018 0.0500 93. 86 16 71 85 15 70 224676.9910 -0.0580 0.0500 94. 86 15 71 85 16 70 224676.3460 0.0202 0.0500 95. 86 15 72 85 14 71 222252.9430 -0.0677 0.0500 96. 85 15 70 84 16 69 222514.2490 -0.0340 0.0500 97. 85 16 70 84 15 69 222515.5880 0.0386 0.0500 98. 82 18 64 81 19 63 222936.9690 -0.0627 0.0500 99. 83 17 66 82 18 65 223326.0640 -0.0970 0.0500 100. 119 2 118 118 1 117 265585.8950 -0.0018 0.1000 101. 117 4 114 116 3 113 265592.3610 -0.0153 0.1000 102. 116 5 112 115 4 111 265596.2920 -0.0813 0.1000 103. 113 8 106 112 7 105 265619.5130 0.0129 0.1000 104. 110 11 100 109 10 99 265681.5120 0.0330 0.1000 105. 105 16 90 104 15 89 266028.3250 0.0241 0.1000 106. 104 17 88 103 16 87 266174.8990 0.0461 0.1000 107. 112 16 97 111 15 96 281325.8860 0.0855 0.0500 108. 111 17 95 110 16 94 281439.9980 0.0135 0.0500 109. 110 18 93 109 17 92 281588.1440 0.0670 0.0500 110. 109 19 91 108 18 90 281780.9430 -0.0843 0.0500 111. 112 17 96 111 16 95 283622.8000 0.1019 0.0500 112. 111 18 94 110 17 93 283765.6130 0.0239 0.0500 113. 129 1 129 128 0 128 285358.6160 -0.0451 0.1000 114. 128 2 127 127 1 126 285361.9710 -0.0895 0.1000 115. 126 4 123 125 3 122 285367.8540 -0.0824 0.1000 116. 125 5 121 124 4 120 285371.1650 -0.0839 0.1000 117. 124 6 119 123 5 118 285375.4500 -0.0416 0.1000 118. 123 7 117 122 6 116 285381.2110 -0.0806 0.1000 119. 122 8 115 121 7 114 285389.3660 -0.0288 0.1000 120. 121 9 113 120 8 112 285400.6040 -0.0901 0.1000 121. 120 10 111 119 9 110 285416.2430 -0.0227 0.1000 122. 118 12 107 117 11 106 285465.6770 -0.0714 0.1000 123. 117 13 105 116 12 104 285503.2640 0.0228 0.1000 124. 115 15 101 114 14 100 285616.1960 -0.0817 0.1000 125. 114 16 99 113 15 98 285698.9900 -0.0019 0.1000 126. 113 17 97 112 16 96 285805.8300 0.0364 0.1000 127. 112 18 95 111 17 94 285943.6860 -0.0546 0.1000 128. 111 19 93 110 18 92 286122.4880 -0.0342 0.1000 129. 113 23 90 112 24 89 302979.5870 0.0503 0.0500 130. 113 24 90 112 23 89 303000.1050 0.0211 0.0500 131. 137 1 137 136 0 136 302926.8190 0.0866 0.0500 132. 136 2 135 135 1 134 302930.1530 0.0707 0.0500 133. 135 3 133 134 2 132 302932.9070 0.0226 0.0500 134. 134 4 131 133 3 130 302935.5330 0.0527 0.0500 135. 133 5 129 132 4 128 302938.3100 0.0455 0.0500 136. 132 6 127 131 5 126 302941.6550 -0.0402 0.0500 137. 131 7 125 130 6 124 302946.2730 -0.0342 0.0500 138. 130 8 123 129 7 122 302952.7880 0.0601 0.0500 139. 129 9 121 128 8 120 302961.7330 0.0355 0.0500 140. 128 10 119 127 9 118 302974.1030 0.0082 0.0500 141. 127 11 117 126 10 116 302991.0780 0.1080 0.0500 142. 126 12 115 125 11 114 303013.6590 0.0718 0.0500 143. 125 13 113 124 12 112 303043.5180 0.0377 0.0500 144. 124 14 111 123 13 110 303082.4980 -0.0297 0.0500 145. 123 15 109 122 14 108 303133.1270 0.0736 0.0500 146. 122 16 107 121 15 106 303197.9670 0.0003 0.0500 147. 121 17 105 120 16 104 303281.0100 0.0503 0.0500 148. 120 18 103 119 17 102 303386.8890 0.0949 0.0500 149. 119 19 101 118 18 100 303521.7260 -0.0035 0.0500 150. 118 20 99 117 19 98 303694.2550 0.0665 0.0500 151. 117 21 97 116 20 96 303915.8380 0.0017 0.0500 152. 116 22 95 115 21 94 304203.4320 -0.0189 0.0500 153. 110 26 85 109 25 84 304805.5450 -0.0983 0.0500 154. 112 25 88 111 24 87 303876.3090 -0.0381 0.0500 155. 138 1 138 137 0 137 305122.0090 0.0155 0.1000 156. 137 2 136 136 1 135 305125.2970 -0.0406 0.1000 157. 136 3 134 135 2 133 305128.1430 0.0224 0.1000 158. 135 4 132 134 3 131 305130.6590 -0.0200 0.1000 159. 134 5 130 133 4 129 305133.4170 0.0156 0.1000 160. 133 6 128 132 5 127 305136.7390 0.0008 0.1000 161. 132 7 126 131 6 125 305141.1940 -0.0200 0.1000 162. 131 8 124 130 7 123 305147.4690 0.0255 0.1000 163. 130 9 122 129 8 121 305156.1420 -0.0089 0.1000 164. 129 10 120 128 9 119 305168.1970 0.0028 0.1000 165. 128 11 118 127 10 117 305184.6020 0.0052 0.1000 166. 140 1 140 139 0 139 309512.0240 0.0205 0.0500 167. 139 2 138 138 1 137 309515.3400 0.0037 0.0500 168. 138 3 136 137 2 135 309518.0570 -0.0245 0.0500 169. 137 4 134 136 3 133 309520.5140 -0.0525 0.0500 170. 136 5 132 135 4 131 309523.1400 -0.0279 0.0500 171. 135 6 130 134 5 129 309526.2610 -0.0601 0.0500 172. 133 8 126 132 7 125 309536.3110 -0.0791 0.0500 173. 132 9 124 131 8 123 309544.5540 -0.0358 0.0500 174. 131 10 122 130 9 121 309555.9080 -0.0415 0.0500 175. 130 11 120 129 10 119 309571.3770 -0.0651 0.0500 176. 129 12 118 128 11 117 309592.2260 -0.0061 0.0500 177. 128 13 116 127 12 115 309619.6870 -0.0364 0.0500 178. 126 15 112 125 14 111 309701.9930 -0.0347 0.0500 179. 125 16 110 124 15 109 309761.6250 0.0866 0.0500 180. 120 21 100 119 20 99 310410.0110 -0.1013 0.0500 181. 116 23 93 115 24 92 309313.7060 -0.0535 0.0500 182. 116 24 93 115 23 92 309318.1480 -0.0494 0.0500 183. 113 26 87 112 27 86 309582.7230 0.0137 0.0500 184. 104 26 79 103 25 78 308771.3230 -0.0109 0.0500 185. 146 2 145 145 1 144 324874.7610 -0.0662 0.1000 186. 145 3 143 144 2 142 324877.4670 0.0210 0.1000 187. 144 4 141 143 3 140 324879.6410 -0.0453 0.1000 188. 143 5 139 142 4 138 324881.9350 0.0471 0.1000 189. 141 7 135 140 6 134 324887.7000 -0.0891 0.1000 190. 140 8 133 139 7 132 324892.4780 0.0251 0.1000 191. 139 9 131 138 8 130 324899.0200 -0.0114 0.1000 192. 138 10 129 137 9 128 324908.2090 -0.0167 0.1000 ! ! R-type, band-II^- ! 193. 22 21 1 21 20 2 165654.9480 -0.0208 0.0500 194. 24 20 5 23 19 4 165727.1180 0.0012 0.0500 195. 26 19 8 25 18 7 165790.1300 -0.0024 0.0500 196. 27 25 3 26 24 2 199795.4150 -0.0191 0.0500 197. 29 24 6 28 23 5 199868.3900 -0.0349 0.0500 198. 31 23 8 30 22 8 199933.8000 0.0983 0.0500 199. 26 26 1 25 25 0 202367.6950 -0.0221 0.0500 200. 28 25 4 27 24 3 202443.3600 0.0398 0.0500 201. 30 24 7 29 23 6 202514.5860 -0.0373 0.0500 202. 28 26 2 27 25 3 207663.7850 0.0404 0.1000 203. 30 25 6 29 24 5 207737.2450 -0.0963 0.1000 204. 28 28 1 27 27 0 218100.6970 0.0440 0.0500 205. 30 27 4 29 26 3 218177.1330 -0.0164 0.0500 206. 32 26 7 31 25 6 218249.8890 -0.0214 0.0500 207. 34 25 10 33 24 9 218314.7290 -0.0127 0.0500 208. 36 24 13 35 23 12 218365.1000 0.0143 0.0500 209. 30 28 3 29 27 2 223394.6830 -0.0129 0.0500 210. 32 27 6 31 26 5 223469.3670 -0.0958 0.0500 211. 34 26 9 33 25 8 223538.2200 -0.0141 0.0500 212. 33 31 3 32 30 2 246975.9210 0.0222 0.1000 213. 35 30 6 34 29 5 247052.3700 -0.0026 0.1000 214. 37 29 9 36 28 8 247123.9940 0.0136 0.1000 215. 41 27 15 40 26 14 247235.2980 0.0174 0.1000 216. 51 22 30 50 21 29 246771.7820 0.0814 0.1000 217. 36 33 4 35 32 3 265329.4200 0.0235 0.1000 218. 40 31 10 39 30 9 265477.5670 -0.0025 0.1000 219. 46 28 19 45 27 18 265617.3430 -0.0941 0.1000 220. 48 27 22 47 26 21 265613.9550 0.0245 0.1000 221. 54 24 31 53 23 30 265223.8410 -0.0495 0.1000 222. 56 23 34 55 22 33 264849.1490 -0.0111 0.1000 223. 44 32 13 43 31 12 281245.4380 -0.0635 0.0500 224. 46 31 16 45 30 15 281299.5330 0.0530 0.0500 225. 48 30 19 47 29 18 281335.8720 0.0569 0.0500 226. 52 28 25 51 27 24 281319.1280 0.0534 0.0500 227. 39 35 5 38 34 4 283670.5370 0.0270 0.0500 228. 41 34 8 40 33 7 283747.4550 0.0715 0.0500 229. 43 33 11 42 32 10 283818.9010 0.0206 0.0500 230. 45 32 14 44 31 13 283881.7900 0.0249 0.0500 231. 55 27 29 54 26 28 283825.9570 0.0100 0.0500 232. 57 26 32 56 25 31 283642.7210 0.0934 0.0500 233. 38 36 3 37 35 2 286232.6490 -0.0017 0.1000 234. 40 35 6 39 34 5 286311.9150 -0.0724 0.1000 235. 42 34 9 41 33 8 286387.6140 -0.0017 0.1000 236. 44 33 12 43 32 11 286456.9930 -0.0428 0.1000 237. 48 31 18 47 30 17 286561.8270 0.0630 0.1000 238. 52 29 24 51 28 23 286577.6760 0.0254 0.1000 239. 56 27 30 55 26 29 286409.0280 0.0655 0.1000 240. 60 25 36 59 24 35 285857.4030 0.0520 0.1000 241. 39 39 1 38 38 0 304476.1990 0.0562 0.0500 242. 41 38 4 40 37 3 304558.2700 0.0338 0.0500 243. 43 37 7 42 36 6 304638.0510 0.0252 0.0500 244. 45 36 10 44 35 9 304713.8820 0.0434 0.0500 245. 47 35 13 46 34 12 304783.3480 0.0057 0.0500 246. 49 34 16 48 33 15 304843.2590 -0.0625 0.0500 247. 51 33 19 50 32 18 304889.3510 -0.0186 0.0500 248. 53 32 22 52 31 21 304915.4790 0.0213 0.1000 249. 55 31 25 54 30 24 304913.3210 0.0003 0.1000 250. 57 30 28 56 29 27 304871.5160 -0.0416 0.0500 251. 59 29 31 58 28 30 304774.2760 -0.0010 0.0500 252. 61 28 34 60 27 33 304598.9620 -0.0158 0.0500 253. 63 27 37 62 26 36 304313.1160 0.0434 0.0500 254. 67 25 43 66 24 42 303187.0120 0.0807 0.0500 255. 41 39 3 40 38 2 309756.4630 -0.0279 0.0500 256. 43 38 6 42 37 5 309837.5560 -0.0520 0.0500 257. 45 37 9 44 36 8 309915.3920 -0.0640 0.0500 258. 47 36 12 46 35 11 309987.9350 -0.1081 0.0500 259. 51 34 18 50 33 17 310105.3520 -0.1154 0.0500 260. 53 33 21 52 32 20 310141.3720 -0.0922 0.0500 261. 55 32 24 54 31 23 310153.6500 -0.0280 0.0500 262. 59 30 30 58 29 29 310065.2280 0.0313 0.0500 263. 61 29 33 60 28 32 309933.0320 -0.1187 0.0500 264. 63 28 36 62 27 35 309710.5200 0.0103 0.0500 265. 65 27 39 64 26 38 309359.3150 -0.0725 0.0500 266. 67 26 42 66 25 41 308822.4210 -0.0370 0.0500 267. 43 41 3 42 40 2 325425.4320 0.1214 0.1000 268. 45 40 6 44 39 5 325507.7150 0.0640 0.1000 269. 49 38 12 48 37 11 325661.5340 0.0658 0.1000 270. 51 37 15 50 36 14 325728.9210 0.0581 0.1000 271. 55 35 21 54 34 20 325828.5350 0.0142 0.1000 272. 57 34 24 56 33 23 325850.8420 0.0103 0.1000 273. 59 33 26 58 32 27 325845.1930 -0.0369 0.1000 274. 61 32 30 60 31 29 325801.2870 -0.0573 0.1000 275. 63 31 33 62 30 32 325704.9730 -0.0390 0.1000 276. 65 30 36 64 29 35 325536.6290 0.0076 0.1000 277. 67 29 39 66 28 38 325268.4210 -0.0602 0.1000 278. 74 26 48 73 25 49 325707.5010 0.0961 0.1000 ! ! Q-type ! 279. 93 6 87 93 5 88 185822.8980 0.0561 0.0500 280. 100 6 94 100 5 95 201304.5510 -0.0246 0.0500 281. 105 9 96 105 8 97 201299.9150 0.0230 0.0500 282. 100 10 90 100 9 91 186319.1360 0.0206 0.0500 283. 107 14 93 107 13 94 185745.0630 -0.0578 0.0500 284. 55 32 23 55 31 24 163301.3600 0.0847 0.0500 285. 54 32 22 54 31 23 163406.9330 -0.0239 0.0500 286. 53 32 21 53 31 22 163507.1440 -0.0245 0.0500 287. 52 32 20 52 31 21 163602.0970 -0.0270 0.0500 288. 51 32 19 51 31 20 163692.0160 -0.0145 0.0500 289. 50 32 18 50 31 19 163777.1010 0.0117 0.0500 290. 80 33 47 80 32 48 163885.4010 0.0610 0.0500 291. 79 33 46 79 32 47 164192.1350 0.0563 0.0500 292. 78 33 45 78 32 46 164486.1630 0.0377 0.0500 293. 77 33 44 77 32 45 164767.9990 0.0336 0.0500 294. 75 33 42 75 32 43 165296.8600 0.0052 0.0500 295. 74 33 41 74 32 42 165544.7590 -0.0076 0.0500 296. 73 33 40 73 32 41 165782.2040 0.0045 0.0500 297. 72 33 39 72 32 40 166009.5450 0.0057 0.0500 298. 71 33 38 71 32 39 166227.1550 -0.0001 0.0500 299. 70 33 37 70 32 38 166435.3680 -0.0335 0.0500 300. 69 33 36 69 32 37 166634.6250 0.0066 0.0500 301. 68 33 35 68 32 36 166825.1270 -0.0060 0.0500 302. 67 33 34 67 32 35 167007.2490 -0.0106 0.0500 303. 66 33 33 66 32 34 167181.3090 0.0080 0.0500 304. 64 33 31 64 32 32 167506.2630 -0.0218 0.0500 305. 63 33 30 63 32 31 167657.7090 -0.0709 0.0500 306. 62 33 29 62 32 30 167802.2540 -0.0425 0.0500 307. 61 33 28 61 32 29 167940.1160 0.0281 0.0500 308. 60 33 27 60 32 28 168071.4590 0.0599 0.0500 309. 59 33 26 59 32 27 168196.4540 -0.0130 0.0500 310. 58 33 25 58 32 26 168315.4980 -0.0232 0.0500 311. 57 33 24 57 32 25 168428.7500 -0.0339 0.0500 312. 62 39 23 62 38 24 199854.1600 -0.0402 0.0500 313. 61 39 22 61 38 23 199942.3730 -0.0400 0.0500 314. 56 36 20 56 35 21 184483.5580 0.0779 0.0500 315. 55 36 19 55 35 20 184564.8360 -0.0210 0.0500 316. 54 36 18 54 35 19 184642.2290 -0.0449 0.0500 317. 53 36 17 53 35 18 184715.9390 0.0644 0.0500 318. 52 36 16 52 35 17 184785.7510 -0.0480 0.0500 319. 51 36 15 51 35 16 184852.1650 -0.0185 0.0500 320. 50 36 14 50 35 15 184915.1520 -0.0089 0.0500 321. 49 36 13 49 35 14 184974.8840 0.0233 0.0500 322. 47 36 11 47 35 12 185084.8980 -0.0307 0.0500 323. 46 36 10 46 35 11 185135.5490 0.0095 0.0500 324. 45 36 9 45 35 10 185183.3520 -0.0062 0.0500 325. 42 36 6 42 35 7 185311.2200 0.0373 0.0500 326. 85 37 48 85 36 49 185244.6830 0.0543 0.0500 327. 84 37 47 84 36 48 185503.5060 0.0244 0.0500 328. 83 37 46 83 36 47 185752.7510 0.0465 0.0500 329. 82 37 45 82 36 46 185992.6270 0.0138 0.0500 330. 68 39 29 68 38 30 199236.6680 0.0309 0.0500 331. 67 39 28 67 38 29 199350.7500 -0.0220 0.0500 332. 66 39 27 66 38 28 199460.2000 -0.0319 0.0500 333. 59 39 20 59 38 21 200107.4680 0.0475 0.0500 334. 54 39 15 54 38 16 200459.0230 0.0063 0.0500 335. 53 39 14 53 38 15 200519.8560 0.0412 0.0500 336. 52 39 13 52 38 14 200577.6910 -0.0032 0.0500 337. 51 39 12 51 38 13 200632.7800 0.0211 0.0500 338. 50 39 11 50 38 12 200685.1600 0.0494 0.0500 339. 49 39 10 49 38 11 200734.7650 -0.0835 0.0500 340. 48 39 9 48 38 10 200782.0880 0.0185 0.0500 341. 45 39 6 45 38 7 200909.5690 0.0041 0.0500 342. 43 39 4 43 38 5 200983.7100 0.0595 0.0500 343. 89 40 49 89 39 50 201044.0920 0.0821 0.0500 344. 88 40 48 88 39 49 201279.9550 0.0300 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.046449 344 Distinct lines in fit Sigma.w = 0.830519 329 Degrees of freedom A /MHz 3945.90792(71) LJK /mHz 0.0 B /MHz 1533.38524(28) LKKJ/mHz 0.0 C /MHz 1103.47869(13) LK /mHz 0.0 DJ /kHz 0.093092(26) lJ /mHz 0.0 DJK /kHz 1.26615(18) lJK /mHz 0.0 DK /kHz 1.62684(79) lKJ /mHz 0.0 dJ /kHz 0.020975(13) lK /mHz 0.0 dK /kHz 0.67343(19) PJ /microHz 0.0 HJ / Hz 0.0000144(13) PJJK /microHz 0.0 HJK / Hz 0.000886(34) PJK /microHz 0.0 HKJ / Hz -0.004501(99) PKJ /microHz 0.0 HK / Hz 0.00881(24) PKKJ /microHz 0.0 hJ / Hz 0.00000770(72) PK /microHz 0.0 hJK / Hz 0.000520(19) pJ /microHz 0.0 hK / Hz 0.00599(15) 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 -0.2808 1.0000 C -0.1013 0.0408 1.0000 DJ -0.2086 0.8629 0.1786 1.0000 DJK -0.0632 0.0064 0.1929 -0.2580 1.0000 DK 0.8651 -0.3486 -0.1779 -0.1874 -0.5059 1.0000 dJ -0.1436 0.8451 -0.3363 0.8508 -0.3134 -0.0964 1.0000 dK -0.2685 0.5340 -0.1178 0.6625 0.0965 -0.3817 0.6289 1.0000 HJ -0.0922 0.6789 -0.0313 0.9148 -0.4066 -0.0134 0.8528 0.7155 HJK -0.1809 0.1260 -0.0515 0.0242 0.5893 -0.4253 0.0274 0.4607 HKJ 0.0778 -0.0342 0.2149 -0.0931 -0.0111 0.0626 -0.1543 -0.3684 HK 0.7640 -0.3136 -0.2109 -0.1576 -0.4850 0.9278 -0.0599 -0.2866 hJ -0.0629 0.6816 -0.2806 0.8397 -0.4207 0.0239 0.9284 0.6886 hJK -0.2112 0.3930 -0.1728 0.4324 0.2600 -0.3598 0.4583 0.8012 hK -0.1449 0.2020 -0.1447 0.2874 0.2061 -0.2595 0.2904 0.7092 HJ HJK HKJ HK hJ hJK hK HJ 1.0000 HJK 0.1080 1.0000 HKJ -0.3265 -0.7949 1.0000 HK 0.0712 -0.1461 -0.2826 1.0000 hJ 0.9604 0.1195 -0.3598 0.1145 1.0000 hJK 0.5778 0.8394 -0.7820 -0.1063 0.5868 1.0000 hK 0.4659 0.8596 -0.8528 0.0048 0.4705 0.9219 1.0000 Mean value of |C.ij|, i.ne.j = 0.3655 Mean value of C.ij, i.ne.j = 0.1203 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 10 <0.05 ********** 11 <0.10 *********** 11 <0.15 *********** 8 <0.20 ******** 6 <0.25 ****** 10 <0.30 ********** 5 <0.35 ***** 5 <0.40 ***** 4 <0.45 **** 5 <0.50 ***** 2 <0.55 ** 3 <0.60 *** 1 <0.65 * 4 <0.70 **** 2 <0.75 ** 3 <0.80 *** 4 <0.85 **** 6 <0.90 ****** 4 <0.95 **** 1 <1.00 * _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj >0.500 184. 104 26 79 103 25 78 308771.3230 -0.0109 0.8934 183. 113 26 87 112 27 86 309582.7230 0.0137 0.5420 mean of all values = 0.0436 WORST FITTING LINES (line number=(o-c)/error): 263= -2.4 259= -2.3 47= 2.3 258= -2.2 141= 2.2 111= 2.0 180= -2.0 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