ASFIT version 29.V.2015 _______________________________________________________________________________ isoquinoline ground state _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3199.0002081772918245406 +- 0.0003088077670861645 B = 1237.9315868818343915336 +- 0.0000748839372270261 C = 892.7535950821447841008 +- 0.0000482921591717198 DJ = 0.0000188548410420886 +- 0.0000000029639216001 DJK = 0.0000470043456459561 +- 0.0000000123974484788 DK = 0.0001572028570061876 +- 0.0000002440626432594 dJ = 0.0000054543391219758 +- 0.0000000017062793854 dK = 0.0000614659921612885 +- 0.0000000377040148653 Deviation of fit = 0.025445 Weighted deviation of fit = 0.849896 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! Low J, hyperfine free frequencies from FTMW ! 1. 3 2 2 2 2 1 6392.0526 0.0002 0.0020 2. 3 2 1 2 2 0 6554.8812 0.0002 0.0020 3. 4 1 4 3 1 3 7757.7086 0.0003 0.0020 4. 4 0 4 3 0 3 8138.0409 0.0002 0.0020 5. 4 2 3 3 2 2 8490.2019 0.0002 0.0020 6. 4 3 2 3 3 1 8597.4058 0.0002 0.0020 7. 4 3 1 3 3 0 8616.2595 0.0002 0.0020 8. 5 1 5 4 1 4 9638.1370 0.0003 0.0020 9. 5 0 5 4 0 4 9956.8088 0.0003 0.0020 10. 5 3 3 4 3 2 10766.4255 0.0003 0.0020 11. 5 3 2 4 3 1 10831.0480 0.0003 0.0020 12. 2 2 0 1 1 1 10876.6050 -0.0009 0.0020 13. 5 1 4 4 1 3 11299.3863 0.0002 0.0020 14. 6 1 6 5 1 5 11492.3199 0.0004 0.0020 15. 6 0 6 5 0 5 11722.9531 0.0003 0.0020 16. 6 2 5 5 2 4 12598.4409 0.0003 0.0020 17. 7 1 7 6 1 6 13324.3113 0.0004 0.0020 18. 6 1 5 5 1 4 13397.6212 0.0003 0.0020 19. 3 2 1 2 1 2 13515.2941 -0.0009 0.0020 20. 6 2 4 5 2 3 13652.5044 0.0003 0.0020 ! ! aR0,1 type-II bandheads ! 21. 93 0 93 92 0 92 166918.5012 0.0431 0.0300 22. 90 3 87 89 3 86 166918.5012 -0.0289 0.0300 23. 89 4 85 88 4 84 166921.6568 -0.0030 0.0300 24. 88 5 83 87 5 82 166927.8376 -0.0293 0.0300 25. 87 6 81 86 6 80 166938.4896 0.0034 0.0300 26. 86 7 79 85 7 78 166955.2646 -0.0108 0.0300 27. 85 8 77 84 8 76 166980.5564 -0.0224 0.0300 28. 84 9 75 83 9 74 167017.5516 -0.0242 0.0300 29. 82 11 71 81 11 70 167146.0995 -0.0240 0.0300 30. 81 12 69 80 12 68 167253.1597 0.0002 0.0300 31. 80 13 67 79 13 66 167405.9835 -0.0422 0.0300 32. 79 14 65 78 14 64 167628.5577 -0.0008 0.0300 33. 78 15 63 77 15 62 167969.1487 -0.0560 0.0300 34. 78 16 63 77 16 62 167954.7592 0.0338 0.0300 35. 90 2 88 89 2 87 165132.8650 0.0629 0.0300 36. 89 3 86 88 3 85 165133.8696 -0.0688 0.0300 37. 88 4 84 87 4 83 165137.1846 -0.0014 0.0300 38. 87 5 82 86 5 81 165143.5957 -0.0082 0.0300 39. 86 6 80 85 6 79 165154.5934 0.0164 0.0300 40. 85 7 78 84 7 77 165171.9251 -0.0096 0.0300 41. 84 8 76 83 8 75 165198.1362 0.0083 0.0300 42. 83 9 74 82 9 73 165236.4848 -0.0125 0.0300 43. 82 10 72 81 10 71 165291.6382 -0.0578 0.0300 44. 81 11 70 80 11 69 165370.4418 0.0514 0.0300 45. 78 14 64 77 14 63 165880.0074 -0.0067 0.0300 46. 78 15 64 77 15 63 165878.3638 0.0168 0.0300 47. 77 15 62 76 15 61 166249.9440 -0.0052 0.0300 48. 77 16 62 76 16 61 166226.2664 -0.0069 0.0300 49. 76 16 60 75 16 59 166956.9962 0.0007 0.0300 50. 76 17 60 75 17 59 166703.0664 0.0004 0.0300 51. 75 18 58 74 18 57 167046.3915 -0.0194 0.0300 52. 105 0 105 104 0 104 188333.2001 0.0025 0.0300 53. 104 1 103 103 1 102 188332.3613 0.0544 0.0300 54. 103 2 101 102 2 100 188331.8670 -0.0191 0.0300 55. 102 3 99 101 3 98 188332.3613 -0.0317 0.0300 56. 101 4 97 100 4 96 188334.4028 0.0047 0.0300 57. 100 5 95 99 5 94 188338.6039 -0.0114 0.0300 58. 99 6 93 98 6 92 188345.9460 0.0029 0.0300 59. 98 7 91 97 7 90 188357.5317 0.0118 0.0300 60. 97 8 89 96 8 88 188374.8046 0.0028 0.0300 61. 96 9 87 95 9 86 188399.6413 -0.0292 0.0300 62. 95 10 85 94 10 84 188434.5689 -0.0213 0.0300 63. 94 11 83 93 11 82 188482.8797 0.0391 0.0300 64. 93 12 81 92 12 80 188548.9151 0.0412 0.0300 65. 92 13 79 91 13 78 188638.8794 -0.0071 0.0300 66. 91 14 77 90 14 76 188761.7915 0.0104 0.0300 67. 88 18 71 87 18 70 189504.4651 0.0116 0.0300 68. 88 17 71 87 17 70 189510.8767 0.0129 0.0300 69. 116 1 115 115 1 114 209744.1109 0.0072 0.0300 70. 115 2 113 114 2 112 209743.5508 0.0356 0.0300 71. 112 5 107 111 5 106 209747.7838 0.0042 0.0300 72. 111 6 105 110 6 104 209752.9963 0.0143 0.0300 73. 110 7 103 109 7 102 209761.3032 0.0282 0.0300 74. 109 8 101 108 8 100 209773.6619 0.0222 0.0300 75. 108 9 99 107 9 98 209791.2988 -0.0028 0.0300 76. 107 10 97 106 10 96 209815.7955 -0.0098 0.0300 77. 106 11 95 105 11 94 209849.0859 -0.0318 0.0300 78. 105 12 93 104 12 92 209893.7623 -0.0144 0.0300 79. 104 13 91 103 13 90 209953.1211 0.0135 0.0300 80. 103 14 89 102 14 88 210031.5504 0.0010 0.0300 81. 102 15 87 101 15 86 210135.1336 -0.0341 0.0300 82. 101 16 85 100 16 84 210272.4894 -0.0060 0.0300 83. 100 17 83 99 17 82 210455.9902 -0.0110 0.0300 84. 117 1 116 116 1 115 211528.2848 0.0051 0.0300 85. 116 2 114 115 2 113 211527.6876 0.0081 0.0300 86. 113 5 108 112 5 107 211531.7634 -0.0126 0.0300 87. 112 6 106 111 6 105 211536.8165 -0.0196 0.0300 88. 111 7 104 110 7 103 211544.9080 -0.0036 0.0300 89. 110 8 102 109 8 101 211556.9532 -0.0017 0.0300 90. 109 9 100 108 9 99 211574.1480 -0.0042 0.0300 91. 108 10 98 107 10 97 211597.9888 -0.0061 0.0300 92. 107 11 96 106 11 95 211630.3637 -0.0126 0.0300 93. 106 12 94 105 12 93 211673.7119 -0.0194 0.0300 94. 105 13 92 104 13 91 211731.2667 0.0295 0.0300 95. 104 14 90 103 14 89 211807.1220 0.0060 0.0300 96. 103 15 88 102 15 87 211907.0848 -0.0194 0.0300 97. 102 16 86 101 16 85 212039.2022 -0.0140 0.0300 98. 118 1 117 117 1 116 213312.4372 0.0040 0.0300 99. 117 2 115 116 2 114 213311.8320 0.0104 0.0300 100. 115 4 111 114 4 110 213313.0200 -0.0069 0.0300 101. 114 5 109 113 5 108 213315.7525 -0.0024 0.0300 102. 113 6 107 112 6 106 213320.6703 -0.0067 0.0300 103. 112 7 105 111 7 104 213328.5441 0.0021 0.0300 104. 111 8 103 110 8 102 213340.2599 -0.0147 0.0300 105. 110 9 101 109 9 100 213357.0280 0.0043 0.0300 106. 109 10 99 108 10 98 213380.2716 0.0418 0.0300 107. 108 11 97 107 11 96 213411.7010 -0.0158 0.0300 108. 107 12 95 106 12 94 213453.8109 -0.0111 0.0300 109. 106 13 93 105 13 92 213509.6231 0.0392 0.0300 110. 120 0 120 119 0 119 215097.5059 -0.0063 0.0300 111. 119 1 118 118 1 117 215096.5481 -0.0159 0.0300 112. 118 2 116 117 2 115 215095.9313 -0.0099 0.0300 113. 116 4 112 115 4 111 215097.0528 -0.0190 0.0300 114. 115 5 110 114 5 109 215099.6973 -0.0186 0.0300 115. 114 6 108 113 6 107 215104.4820 -0.0221 0.0300 116. 113 7 106 112 7 105 215112.1622 -0.0032 0.0300 117. 121 0 121 120 0 120 216881.6281 0.0049 0.0300 118. 120 1 119 119 1 118 216880.6556 -0.0163 0.0300 119. 119 2 117 118 2 116 216880.0250 -0.0133 0.0300 120. 118 3 115 117 3 114 216880.0250 -0.0234 0.0300 121. 117 4 113 116 4 112 216881.0956 -0.0005 0.0300 122. 116 5 111 115 5 110 216883.6445 -0.0142 0.0300 123. 115 6 109 114 6 108 216888.3085 -0.0085 0.0300 124. 114 7 107 113 7 106 216895.7946 0.0139 0.0300 125. 113 8 105 112 8 104 216906.9369 0.0147 0.0300 126. 112 9 103 111 9 102 216922.7988 -0.0218 0.0300 127. 111 10 101 110 10 100 216944.8362 0.0139 0.0300 128. 110 11 99 109 11 98 216974.6223 0.0000 0.0300 129. 109 12 97 108 12 96 217014.3616 -0.0173 0.0300 130. 108 13 95 107 13 94 217066.8648 -0.0127 0.0300 131. 107 14 93 106 14 92 217135.7850 0.0132 0.0300 132. 129 0 129 128 0 128 231153.6459 -0.0155 0.0300 133. 124 5 119 123 5 118 231154.5373 0.0363 0.0300 134. 123 6 117 122 6 116 231158.2671 0.0213 0.0300 135. 122 7 115 121 7 114 231164.3462 0.0175 0.0300 136. 121 8 113 120 8 112 231173.4302 -0.0206 0.0300 137. 120 9 111 119 9 110 231186.4559 -0.0099 0.0300 138. 119 10 109 118 10 108 231204.4421 0.0229 0.0300 139. 118 11 107 117 11 106 231228.6421 0.0402 0.0300 140. 117 12 105 116 12 104 231260.6455 0.0246 0.0300 141. 116 13 103 115 13 102 231302.5709 0.0719 0.0300 142. 113 16 97 112 16 96 231517.1162 -0.0101 0.0300 143. 112 17 95 111 17 94 231633.4028 -0.0019 0.0300 144. 110 19 91 109 19 90 231980.1023 -0.0633 0.0300 145. 109 20 89 108 20 88 232239.6613 -0.0516 0.0300 146. 109 21 89 108 21 88 232239.6613 0.0295 0.0300 147. 108 21 87 107 21 86 232590.6426 -0.0059 0.0300 148. 108 22 87 107 22 86 232589.4145 -0.0248 0.0300 149. 100 26 74 99 26 73 231287.2848 -0.0368 0.0300 150. 103 29 75 102 29 74 231150.2429 -0.0061 0.0300 151. 106 23 84 105 23 83 231374.4159 0.0213 0.0300 152. 106 22 84 105 22 83 231398.4708 0.0006 0.0300 153. 106 42 64 105 42 63 231362.8899 -0.0252 0.0300 154. 107 49 58 106 49 57 232236.7454 0.0287 0.0300 ! ! aR0,1 type-I high K-1 tails ! 155. 71 18 53 70 18 52 165174.6109 -0.0074 0.0300 156. 72 18 54 71 18 53 167603.4767 -0.0111 0.0300 157. 72 17 55 71 17 54 165152.4776 0.0070 0.0300 158. 74 17 57 73 17 56 167593.3910 -0.0256 0.0300 159. 75 22 53 74 22 52 167560.8666 -0.0114 0.0300 160. 75 22 54 74 22 53 167400.7965 -0.0043 0.0300 161. 75 24 52 74 24 51 165948.6460 0.0075 0.0300 162. 75 24 51 74 24 50 165951.5921 -0.0404 0.0300 163. 76 29 47 75 29 46 166225.0439 -0.0367 0.0300 164. 76 27 50 75 27 49 166887.1553 -0.0087 0.0300 165. 76 30 46 75 30 45 165953.1308 -0.0197 0.0300 166. 76 33 43 75 33 42 165301.4928 0.0088 0.0300 167. 77 31 46 76 31 45 167985.9617 0.0047 0.0300 168. 77 33 44 76 33 43 167557.1332 0.0169 0.0300 169. 77 36 41 76 36 40 167056.1144 0.0133 0.0300 170. 77 38 39 76 38 38 166790.6590 0.0001 0.0300 171. 77 48 29 76 48 28 165937.4388 -0.0362 0.0300 172. 77 60 17 76 60 16 165423.5258 0.0732 0.0300 173. 77 61 16 76 61 15 165393.4996 0.0644 0.0300 174. 78 49 29 77 49 28 168069.0072 0.0120 0.0300 175. 78 50 28 77 50 27 168012.7848 0.0140 0.0300 176. 78 51 27 77 51 26 167959.7977 -0.0111 0.0300 177. 78 52 26 77 52 25 167909.8346 -0.0164 0.0300 178. 78 53 25 77 53 24 167862.6301 -0.0342 0.0300 179. 78 57 21 77 57 20 167697.6358 -0.0672 0.0300 180. 78 58 20 77 58 19 167661.5452 -0.0335 0.0300 181. 78 60 18 77 60 17 167594.5081 0.0038 0.0300 182. 78 61 17 77 61 16 167563.3132 -0.0111 0.0300 183. 78 62 16 77 62 15 167533.5456 -0.0326 0.0300 184. 78 63 15 77 63 14 167505.1338 -0.0394 0.0300 185. 81 20 61 80 20 60 188437.1098 -0.0409 0.0300 186. 84 21 64 83 21 63 188758.6035 0.0264 0.0300 187. 84 19 65 83 19 64 188456.7883 0.0182 0.0300 188. 85 20 66 84 20 65 188833.4991 0.0276 0.0300 189. 85 26 60 84 26 59 188857.9842 0.0167 0.0300 190. 86 31 55 85 31 54 188665.8761 0.0136 0.0300 191. 86 32 54 85 32 53 188329.0819 0.0234 0.0300 192. 86 18 68 85 18 67 188402.6600 0.0478 0.0300 193. 87 38 49 86 38 48 189169.9625 0.0165 0.0300 194. 87 40 47 86 40 46 188837.5071 0.0490 0.0300 195. 87 41 46 86 41 45 188690.6349 0.0214 0.0300 196. 87 42 45 86 42 44 188554.8379 -0.0010 0.0300 197. 87 43 44 86 43 43 188428.9999 0.0181 0.0300 198. 88 57 31 87 57 30 189503.4494 0.0103 0.0300 199. 91 22 69 90 22 68 210297.4320 0.0114 0.0300 200. 92 22 70 91 22 69 211508.8069 -0.0001 0.0300 201. 93 24 70 92 24 69 209942.3358 0.0165 0.0300 202. 94 26 69 93 26 68 211395.2203 -0.0014 0.0300 203. 94 27 68 93 27 67 210376.0400 0.0302 0.0300 204. 94 27 67 93 27 66 210533.4267 0.0028 0.0300 205. 95 22 74 94 22 73 210485.8412 -0.0241 0.0300 206. 95 28 68 94 28 67 211931.0810 -0.0143 0.0300 207. 95 28 67 94 28 66 211972.2484 -0.0039 0.0300 208. 95 30 66 94 30 65 210408.2031 -0.0132 0.0300 209. 95 30 65 94 30 64 210408.9784 0.0249 0.0300 210. 95 31 64 94 31 63 209820.9423 -0.0029 0.0300 211. 95 31 65 94 31 64 209820.9423 0.0799 0.0300 212. 96 20 76 95 20 75 209890.4540 -0.0100 0.0300 213. 96 21 76 95 21 75 209836.4665 0.0092 0.0300 214. 96 29 68 95 29 67 213558.9092 0.0093 0.0300 215. 96 29 67 95 29 66 213568.8289 -0.0192 0.0300 216. 96 32 64 95 32 63 211678.7179 -0.0168 0.0300 217. 96 34 62 95 34 61 210809.6013 0.0126 0.0300 218. 96 35 61 95 35 60 210447.4880 0.0158 0.0300 219. 96 36 60 95 36 59 210122.9196 -0.0106 0.0300 220. 96 37 59 95 37 58 209830.2184 0.0152 0.0300 221. 97 20 77 96 20 76 211568.3209 -0.0150 0.0300 222. 97 21 77 96 21 76 211534.2767 0.0042 0.0300 223. 97 28 69 96 28 68 217060.8084 -0.0173 0.0300 224. 97 28 70 96 28 69 216953.2154 0.0313 0.0300 225. 97 33 65 96 33 64 213566.9337 0.0025 0.0300 226. 97 38 59 96 38 58 211847.9171 0.0107 0.0300 227. 97 39 58 96 39 57 211597.0095 -0.0439 0.0300 228. 97 40 57 96 40 56 211367.6841 0.0014 0.0300 229. 97 43 54 96 43 53 210784.2152 0.0196 0.0300 230. 97 44 53 96 44 52 210618.3222 0.0178 0.0300 231. 97 45 52 96 45 51 210464.2679 0.0184 0.0300 232. 97 46 51 96 46 50 210320.8528 0.0007 0.0300 233. 97 47 50 96 47 49 210187.1248 0.0383 0.0300 234. 97 48 49 96 48 48 210062.0352 -0.0197 0.0300 235. 97 49 48 96 49 47 209944.9438 -0.0240 0.0300 236. 97 50 47 96 50 46 209835.0814 -0.0461 0.0300 237. 98 41 57 97 41 56 213418.9885 0.0154 0.0300 238. 98 50 48 97 50 47 212052.1363 0.0128 0.0300 239. 98 51 47 97 51 46 211945.5523 0.0021 0.0300 240. 98 52 46 97 52 45 211845.2435 -0.0231 0.0300 241. 98 53 45 97 53 44 211750.7271 -0.0335 0.0300 242. 98 54 44 97 54 43 211661.5684 -0.0051 0.0300 243. 98 55 43 97 55 42 211577.3130 0.0203 0.0300 244. 98 56 42 97 56 41 211497.5282 -0.0181 0.0300 245. 98 57 41 97 57 40 211422.0082 0.0102 0.0300 246. 98 58 40 97 58 39 211350.3124 -0.0305 0.0300 247. 98 59 39 97 59 38 211282.3153 0.0113 0.0300 248. 98 68 30 97 68 29 210797.3851 -0.0060 0.0300 249. 98 70 28 97 70 27 210713.5986 -0.0140 0.0300 250. 98 71 27 97 71 26 210674.2660 0.0212 0.0300 251. 98 72 26 97 72 25 210636.4328 0.0027 0.0300 252. 98 73 25 97 73 24 210600.1152 0.0341 0.0300 253. 99 36 63 98 36 62 217050.3585 -0.0498 0.0300 254. 99 58 41 98 58 40 213546.7836 0.0568 0.0300 255. 99 59 40 98 59 39 213476.5622 0.0037 0.0300 256. 99 60 39 98 60 38 213409.9498 0.0843 0.0300 257. 100 46 54 99 46 53 217026.4955 -0.0181 0.0300 258. 100 47 53 99 47 52 216879.0093 0.0102 0.0300 259. 101 73 28 100 73 27 217122.1568 -0.0089 0.0300 260. 101 76 25 100 76 24 217011.7483 -0.0737 0.0300 ! ! b-type transitions ! 261. 39 31 9 38 30 8 213332.7159 -0.0116 0.0300 262. 41 30 12 40 29 11 213359.8060 0.0048 0.0300 263. 43 29 15 42 28 14 213377.5213 -0.0148 0.0300 264. 47 27 21 46 26 20 213361.2663 0.0140 0.0300 265. 49 26 24 48 25 23 213308.4506 -0.0146 0.0300 266. 54 23 32 53 22 31 210692.0637 0.0055 0.0300 267. 56 22 35 55 21 34 210277.9505 -0.0579 0.0300 268. 59 21 39 58 20 38 211547.7979 0.0410 0.0300 269. 59 21 38 58 20 39 211549.6613 0.0412 0.0300 270. 60 21 39 59 20 40 213466.0736 -0.0337 0.0300 271. 60 21 40 59 20 39 213462.5794 0.0656 0.0300 272. 62 20 43 61 19 42 212056.8222 0.0052 0.0300 ------------------------------------------------------------------------------------------------------ Sigma = 0.025445 272 Distinct lines in fit Sigma.w = 0.849896 264 Degrees of freedom A /MHz 3199.00020(30) LJK /mHz 0.0 B /MHz 1237.931586(74) LKKJ/mHz 0.0 C /MHz 892.753595(48) LK /mHz 0.0 DJ /kHz 0.0188548(29) lJ /mHz 0.0 DJK /kHz 0.047004(12) lJK /mHz 0.0 DK /kHz 0.15720(24) lKJ /mHz 0.0 dJ /kHz 0.0054543(17) lK /mHz 0.0 dK /kHz 0.061465(37) PJ /microHz 0.0 HJ / Hz 0.0 PJJK /microHz 0.0 HJK / Hz 0.0 PJK /microHz 0.0 HKJ / Hz 0.0 PKJ /microHz 0.0 HK / Hz 0.0 PKKJ /microHz 0.0 hJ / Hz 0.0 PK /microHz 0.0 hJK / Hz 0.0 pJ /microHz 0.0 hK / Hz 0.0 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 -0.0034 1.0000 C -0.1773 -0.4360 1.0000 DJ -0.2135 0.8521 -0.1787 1.0000 DJK 0.2011 -0.4636 0.4322 -0.6781 1.0000 DK 0.8868 -0.0131 -0.1193 -0.1548 0.1123 1.0000 dJ -0.1036 0.9036 -0.6068 0.8474 -0.6763 -0.0994 1.0000 dK -0.0555 0.6608 -0.5499 0.7541 -0.7117 0.0259 0.7436 1.0000 Mean value of |C.ij|, i.ne.j = 0.4165 Mean value of C.ij, i.ne.j = 0.0421 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 3 <0.05 *** 2 <0.10 ** 3 <0.15 *** 3 <0.20 *** 2 <0.25 ** 0 <0.30 0 <0.35 0 <0.40 2 <0.45 ** 1 <0.50 * 1 <0.55 * 0 <0.60 1 <0.65 * 3 <0.70 *** 2 <0.75 ** 1 <0.80 * 1 <0.85 * 2 <0.90 ** 1 <0.95 * 0 <1.00 _______________________________________________________________________________ There are no influential transitions with hjj > 0.500 mean of all values = 0.0294 WORST FITTING LINES (line number=(o-c)/error): 256= 2.8 211= 2.7 260= -2.5 172= 2.4 141= 2.4 36= -2.3 179= -2.2 _______________________________________________________________________________