ASFIT version 4.IV.2002 _______________________________________________________________________________ Camphor ground state, combined supersonic FTMW and room-temperature MMW _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 1446.9689772607323448028 +- 0.0000727624303365894 B = 1183.3671109881961456267 +- 0.0000470856173411716 C = 1097.1010318493320028210 +- 0.0000339646328536213 DJ = 0.0000334804308361849 +- 0.0000000061433539243 DJK = 0.0000836810802951809 +- 0.0000000684355468092 DK = -0.0000655816164738871 +- 0.0000004455829356676 dJ = 0.0000028637806086637 +- 0.0000000029981310319 dK = 0.0000248585130112223 +- 0.0000000639441503325 Deviation of fit = 0.039307 Weighted deviation of fit = 0.859671 ------------------------------------------------------------------------------- TRANSITION Observed Obs-Calc Error ------------------------------------------------------------------------------- ! ! Supersonic expansion FTMW spectra ! ! a-type transitions ! 1. 3 1 3 2 1 2 6701.7526 -0.0003 0.0020 2. 3 0 3 2 0 2 6774.2542 -0.0003 0.0020 3. 3 1 2 2 1 1 6958.1585 -0.0001 0.0020 4. 4 1 4 3 1 3 8919.5134 -0.0003 0.0020 5. 4 0 4 3 0 3 8975.6818 -0.0015 0.0020 6. 4 2 3 3 2 2 9107.7639 0.0007 0.0020 7. 4 3 2 3 3 1 9151.6761 -0.0002 0.0020 8. 4 1 3 3 1 2 9250.6549 -0.0013 0.0020 9. 4 2 2 3 2 1 9253.6785 -0.0020 0.0020 10. 5 1 5 4 1 4 11128.7035 -0.0004 0.0020 11. 5 0 5 4 0 4 11162.9348 -0.0006 0.0020 12. 5 2 4 4 2 3 11362.6172 -0.0011 0.0020 13. 5 3 3 4 3 2 11443.1384 0.0004 0.0020 14. 5 3 2 4 3 1 11488.6817 -0.0010 0.0020 15. 5 1 4 4 1 3 11514.4588 -0.0012 0.0020 16. 5 2 3 4 2 2 11599.9373 -0.0022 0.0020 17. 6 1 6 5 1 5 13331.4102 0.0014 0.0020 18. 6 0 6 5 0 5 13349.1640 -0.0006 0.0020 19. 6 2 5 5 2 4 13604.4112 -0.0005 0.0020 20. 6 3 4 5 3 3 13729.7088 0.0007 0.0020 21. 6 4 3 5 4 2 13741.0143 0.0020 0.0020 22. 6 1 5 5 1 4 13741.9021 -0.0008 0.0020 23. 6 4 2 5 4 1 13749.9882 -0.0014 0.0020 24. 6 3 3 5 3 2 13836.5463 -0.0004 0.0020 25. 6 2 4 5 2 3 13929.0504 0.0032 0.0020 26. 7 1 7 6 1 6 15529.9528 0.0005 0.0020 27. 7 0 7 6 0 6 15538.2851 -0.0018 0.0020 28. 7 1 6 6 1 5 15937.0090 -0.0004 0.0020 29. 7 2 6 6 2 5 15833.0252 0.0001 0.0020 30. 7 3 5 6 3 4 16006.9929 0.0001 0.0020 31. 7 5 3 6 5 2 16027.6678 0.0000 0.0020 32. 7 4 4 6 4 3 16042.1958 0.0001 0.0020 33. 7 4 3 6 4 2 16070.3147 0.0025 0.0020 34. 7 3 4 6 3 3 16202.4033 -0.0002 0.0020 35. 7 2 5 6 2 4 16229.8249 0.0012 0.0020 36. 8 1 8 7 1 7 17726.1671 0.0016 0.0020 37. 8 0 8 7 0 7 17729.8374 -0.0012 0.0020 38. 8 2 7 7 2 6 18049.9128 -0.0001 0.0020 39. 8 1 7 7 1 6 18116.1630 0.0001 0.0020 40. 8 3 6 7 3 5 18271.5285 0.0001 0.0020 41. 8 4 4 7 4 3 18411.9157 0.0011 0.0020 42. 8 2 6 7 2 5 18493.9127 0.0000 0.0020 ! ! b-type transitions ! 43. 4 0 4 3 1 3 8852.9167 0.0013 0.0020 44. 4 1 4 3 0 3 9042.2815 -0.0002 0.0020 45. 4 3 2 3 2 1 10610.5168 -0.0018 0.0020 46. 4 3 1 3 2 2 10711.9093 -0.0012 0.0020 47. 5 0 5 4 1 4 11096.3369 -0.0001 0.0020 48. 5 1 5 4 0 4 11195.3025 0.0003 0.0020 49. 4 4 0 3 3 1 11273.1138 -0.0011 0.0020 50. 5 2 4 4 1 3 11893.7719 0.0010 0.0020 51. 5 3 3 4 2 2 12799.9763 0.0001 0.0020 52. 5 3 2 4 2 3 13092.8297 -0.0003 0.0020 53. 6 0 6 5 1 5 13316.7969 -0.0008 0.0020 54. 6 1 6 5 0 5 13363.7762 0.0006 0.0020 55. 5 4 2 4 3 1 13546.8745 -0.0019 0.0020 56. 5 4 1 4 3 2 13565.5205 0.0016 0.0020 57. 5 5 1 4 4 0 14165.7034 0.0044 0.0020 58. 7 0 7 6 1 6 15523.6775 0.0016 0.0020 59. 7 1 7 6 0 6 15544.5653 0.0020 0.0020 60. 6 4 3 5 3 2 15799.2057 -0.0002 0.0020 61. 6 4 2 5 3 3 15872.3698 -0.0007 0.0020 ! ! c-type transitions ! 62. 4 2 2 3 1 2 10012.8051 -0.0012 0.0020 63. 4 3 1 3 2 1 10626.8288 -0.0015 0.0020 64. 4 3 2 3 2 2 10695.5975 -0.0013 0.0020 65. 5 2 3 4 1 3 12362.0911 0.0016 0.0020 66. 5 3 3 4 2 3 13030.9718 -0.0019 0.0030 67. 5 4 2 4 3 2 13563.1876 -0.0004 0.0020 68. 5 4 1 4 3 1 13549.2093 0.0020 0.0020 ! ! Room-temperature MMW spectra ! ! a-type transitions in order of increasing K-1 ! 69. 84 0 84 83 0 83 184420.4580 -0.0050 0.0500 70. 85 0 85 84 0 84 186612.2680 -0.0082 0.0500 71. 89 0 89 88 0 88 195379.0260 0.0709 0.0500 72. 90 0 90 89 0 89 197570.4680 -0.0100 0.0500 73. 92 0 92 91 0 91 201953.3270 -0.0158 0.0500 74. 93 0 93 92 0 92 204144.6910 0.0075 0.0500 75. 94 0 94 93 0 93 206335.9360 -0.0261 0.0500 76. 97 0 97 96 0 96 212909.4170 -0.0017 0.0500 77. 98 0 98 97 0 97 215100.4730 0.0306 0.0500 78. 101 0 101 100 0 100 221673.1210 0.0028 0.0500 79. 79 1 78 78 1 77 173807.2580 0.0029 0.0500 80. 84 1 83 83 1 82 184766.9810 -0.0589 0.0500 81. 88 1 87 87 1 86 193533.9090 0.0507 0.0500 82. 89 1 88 88 1 87 195725.4190 0.0018 0.0500 83. 90 1 89 89 1 88 197916.9010 -0.0154 0.0500 84. 94 1 93 93 1 92 206682.3160 0.0126 0.0500 85. 96 1 95 95 1 94 211064.6660 0.0443 0.0500 86. 79 2 77 78 2 76 174153.9850 -0.0346 0.0500 87. 84 2 82 83 2 81 185113.7470 0.0625 0.0500 88. 88 2 86 87 2 85 193880.3600 -0.0443 0.0500 89. 89 2 87 88 2 86 196071.9500 0.0120 0.0500 90. 96 2 94 95 2 93 211410.9860 0.0242 0.0500 91. 98 2 96 97 2 95 215792.9780 0.0086 0.0500 92. 100 2 98 99 2 97 220174.7340 0.0203 0.0500 93. 84 3 81 83 3 80 185460.4830 0.0280 0.0500 94. 88 3 85 87 3 84 194226.9860 -0.0770 0.0500 95. 95 3 92 94 3 91 209566.2950 -0.0261 0.0500 96. 96 3 93 95 3 92 211757.4100 0.0167 0.0500 97. 79 4 75 78 4 74 174848.0280 -0.0358 0.0500 98. 84 4 80 83 4 79 185807.4410 0.0219 0.0500 99. 89 4 85 88 4 84 196765.3780 0.0103 0.0500 100. 92 4 88 91 4 87 203339.4170 -0.0080 0.0500 101. 93 4 89 92 4 88 205530.6460 -0.0086 0.0500 102. 96 4 92 95 4 91 212103.9450 -0.0203 0.0500 103. 84 5 79 83 5 78 186154.6420 -0.0136 0.0500 104. 89 5 84 88 5 83 197112.3560 -0.0472 0.0500 105. 93 5 88 92 5 87 205877.4330 -0.1030 0.0500 106. 84 6 78 83 6 77 186502.2760 0.0189 0.0500 107. 93 6 87 92 6 86 206224.7230 0.0236 0.0500 108. 95 6 89 94 6 88 210606.7670 -0.0375 0.0500 109. 78 7 71 77 7 70 173699.9390 -0.0423 0.0500 110. 90 7 83 89 7 82 199998.7870 0.0093 0.0500 111. 93 7 86 92 7 85 206572.2870 0.0617 0.0500 112. 94 7 87 93 7 86 208763.2600 0.0061 0.0500 113. 98 7 91 97 7 90 217526.6690 -0.0750 0.0500 114. 83 8 75 82 8 74 185007.4700 -0.0277 0.0500 115. 87 8 79 86 8 78 193773.2010 -0.0300 0.0500 116. 78 9 69 77 9 68 174399.3820 -0.0428 0.0500 117. 83 9 74 82 9 73 185357.0410 0.0003 0.0500 118. 94 9 85 93 9 84 209459.6140 -0.0140 0.0500 119. 95 9 86 94 9 85 211650.5470 0.1012 0.0500 120. 78 10 68 77 10 67 174750.7670 -0.0182 0.0500 121. 83 10 73 82 10 72 185707.5530 0.0027 0.0500 122. 92 10 82 91 10 81 205427.1880 0.0252 0.0500 123. 83 11 72 82 11 71 186059.2790 0.0268 0.0500 124. 92 11 81 91 11 80 205777.4020 0.0306 0.0500 125. 96 11 85 95 11 84 214539.8060 -0.0131 0.0500 126. 82 12 70 81 12 69 184221.5340 -0.0698 0.0500 127. 83 12 71 82 12 70 186412.3510 -0.0686 0.0500 128. 90 12 79 89 12 78 201395.8800 0.0247 0.0500 129. 92 12 80 91 12 79 206128.6660 0.0405 0.0500 130. 87 13 74 86 13 73 195529.1900 -0.0360 0.0500 131. 88 13 75 87 13 74 197719.6310 -0.0238 0.0500 132. 92 13 79 91 13 78 206481.1120 -0.0275 0.0500 133. 77 14 63 76 14 62 173985.1530 0.0642 0.0500 134. 86 14 72 85 14 71 193694.7040 -0.0414 0.0500 135. 82 14 69 81 14 68 184576.9250 0.0097 0.0500 136. 87 14 73 86 14 72 195884.8300 0.0026 0.0500 137. 89 14 75 88 14 74 200264.9640 -0.0272 0.0500 138. 90 14 76 89 14 75 202455.0450 -0.0188 0.0500 139. 92 14 78 91 14 77 206835.1070 -0.0626 0.0500 140. 93 14 79 92 14 78 209025.2100 0.0146 0.0500 141. 95 14 81 94 14 80 213405.2210 0.0453 0.0500 142. 82 15 67 81 15 66 185295.0370 0.0039 0.0500 143. 88 15 73 87 15 72 198432.3300 0.0039 0.0500 144. 93 15 78 92 15 77 209380.7420 0.0365 0.0500 145. 95 15 80 94 15 79 213760.1200 0.0768 0.0500 146. 96 15 81 95 15 80 215949.7270 0.0358 0.0500 147. 82 16 66 81 16 65 185659.1380 0.0526 0.0500 148. 91 16 75 90 16 74 205359.8800 0.0269 0.0500 149. 95 16 79 94 16 78 214116.8870 0.0346 0.0500 150. 82 17 65 81 17 64 186027.5600 -0.0452 0.0500 151. 87 17 70 86 17 69 196967.2500 -0.0587 0.0500 152. 91 17 74 90 17 73 205721.2140 0.0627 0.0500 153. 92 17 76 91 17 75 207549.1050 0.0269 0.0500 154. 94 17 77 93 17 76 212287.2110 -0.0094 0.0500 155. 81 18 63 80 18 62 184215.8590 -0.0108 0.0500 156. 82 18 64 81 18 63 186401.7460 -0.0495 0.0500 157. 87 18 69 86 18 68 197335.5400 0.0289 0.0500 158. 91 18 73 90 18 72 206085.8530 0.0066 0.0500 159. 93 18 75 92 18 74 210461.7530 0.0272 0.0500 160. 94 18 76 93 18 75 212649.7760 -0.0198 0.0500 161. 98 18 80 97 18 79 221402.6790 -0.0165 0.0500 162. 81 19 62 80 19 61 184599.3650 -0.0673 0.0500 163. 86 19 67 85 19 66 195523.1260 -0.0125 0.0500 164. 87 19 68 86 19 67 197709.0280 0.0652 0.0500 165. 91 19 72 90 19 71 206454.6600 -0.0546 0.0500 166. 93 19 74 92 19 73 210828.7640 0.0409 0.0500 167. 76 20 57 75 20 56 173689.8930 -0.0126 0.0500 168. 81 20 61 80 20 60 184993.4120 -0.0856 0.0500 169. 88 20 68 87 20 67 200273.4140 -0.0610 0.0500 170. 89 20 69 88 20 68 202458.2460 -0.0038 0.0500 171. 91 20 71 90 20 70 206828.7800 0.0193 0.0500 172. 92 20 72 91 20 71 209014.3900 -0.0407 0.0500 173. 94 20 74 93 20 73 213386.4950 0.0348 0.0500 174. 76 21 55 75 21 54 174551.6080 0.1100 0.0500 175. 76 21 56 75 21 55 174103.7390 0.0690 0.0500 176. 92 21 71 91 21 70 209393.2840 -0.0426 0.0500 177. 94 21 73 93 21 72 213762.3530 -0.0348 0.0500 178. 95 21 74 94 21 73 215947.3660 -0.0013 0.0500 179. 97 21 76 96 21 75 220318.0540 -0.0214 0.0500 180. 76 22 55 75 22 54 174538.9050 0.1081 0.0500 181. 90 22 68 89 22 67 205416.9940 -0.0167 0.0500 182. 94 22 72 93 22 71 214145.0750 -0.0220 0.0500 183. 95 22 73 94 22 72 216328.2980 -0.0283 0.0500 184. 97 22 75 96 22 74 220695.9510 0.0505 0.0500 185. 81 23 59 80 23 58 185829.2020 0.0132 0.0500 186. 90 23 67 89 23 66 205820.1080 -0.0733 0.0500 187. 91 23 68 90 23 67 207997.9340 -0.0352 0.0500 188. 94 23 71 93 23 70 214536.4700 0.0120 0.0500 189. 95 23 72 94 23 71 216717.3640 0.0175 0.0500 190. 97 23 74 96 23 73 221080.8490 0.0717 0.0500 191. 75 24 51 74 24 50 174632.8600 -0.0917 0.0500 192. 86 24 62 85 24 61 197571.7550 -0.0359 0.0500 193. 90 24 67 89 24 66 205820.1080 0.0178 0.0500 194. 92 24 68 91 24 67 210586.7610 -0.0954 0.0500 195. 95 24 71 94 24 70 217116.7700 -0.0309 0.0500 196. 75 25 50 74 25 49 174786.9770 -0.0577 0.0500 197. 80 25 56 79 25 55 184570.3200 -0.0502 0.0500 198. 86 25 62 85 25 61 197562.8510 -0.0173 0.0500 199. 92 25 67 91 25 66 211016.1640 -0.0075 0.0500 200. 92 25 68 91 25 67 210586.7610 0.1042 0.0500 201. 95 25 70 94 25 69 217530.1750 -0.0328 0.0500 202. 75 26 49 74 26 48 174128.4900 -0.0984 0.0500 203. 84 26 59 83 26 58 193701.8910 -0.0601 0.0500 204. 90 26 65 89 26 64 206679.3410 -0.0334 0.0500 205. 92 26 67 91 26 66 211014.6420 0.0073 0.0500 206. 93 26 68 92 26 67 213184.8060 -0.0939 0.0500 207. 95 26 69 94 26 68 217963.3800 -0.0575 0.0500 208. 93 27 66 92 27 65 214134.3400 0.0339 0.0500 209. 93 27 67 92 27 66 213629.5300 0.0868 0.0500 210. 94 27 68 93 27 67 215794.7440 0.0942 0.0500 211. 95 27 69 94 27 68 217961.8600 0.1001 0.0500 212. 96 27 69 95 27 68 220585.6400 0.0371 0.0500 213. 92 28 64 91 28 63 212693.4540 -0.0195 0.0500 214. 93 28 66 92 28 65 214099.4330 -0.0721 0.0500 215. 94 28 67 93 28 66 216257.9040 -0.0011 0.0500 216. 96 28 69 95 28 68 220579.4770 0.0463 0.0500 217. 96 28 68 95 28 67 221091.2090 -0.0228 0.0500 218. 96 29 68 95 29 67 221054.2770 0.0218 0.0500 219. 96 29 67 95 29 66 221723.8560 -0.0444 0.0500 220. 93 30 63 92 30 62 216637.4680 -0.0231 0.0500 221. 96 30 67 95 30 66 221539.9110 0.0799 0.0500 ! ! high-K sequences for a given J ! 222. 76 31 46 75 31 45 175020.9310 0.0389 0.0500 223. 76 33 44 75 33 43 174796.4440 -0.0102 0.0500 224. 76 35 41 75 35 40 174624.7090 0.0394 0.0500 225. 76 36 40 75 36 39 174552.6000 0.0534 0.0500 226. 76 39 37 75 39 36 174375.0920 -0.0313 0.0500 227. 76 41 35 75 41 34 174280.8570 -0.0650 0.0500 228. 76 44 32 75 44 31 174164.9360 -0.0442 0.0500 229. 76 45 31 75 45 30 174131.6640 0.0025 0.0500 230. 76 46 30 75 46 29 174100.5600 0.0048 0.0500 231. 76 47 29 75 47 28 174071.3840 -0.0601 0.0500 232. 76 48 28 75 48 27 174044.1690 0.0305 0.0500 233. 76 50 26 75 50 25 173994.3120 0.0147 0.0500 234. 86 38 48 85 38 47 197711.2850 -0.0295 0.0500 235. 87 36 52 86 36 51 200262.8830 0.0577 0.0500 236. 93 38 56 92 38 55 214118.3150 0.0938 0.0500 237. 93 43 50 92 43 49 213627.5520 0.0385 0.0500 ------------------------------------------------------------------------------- Sigma = 0.039307 237 Transitions in fit Sigma.w = 0.859671 229 Degrees of freedom A /MHz 1446.968977(72) LJK /mHz 0.0 B /MHz 1183.367110(47) LKKJ/mHz 0.0 C /MHz 1097.101031(33) LK /mHz 0.0 DJ /kHz 0.0334804(61) lJ /mHz 0.0 DJK /kHz 0.083681(68) lJK /mHz 0.0 DK /kHz -0.06558(44) lKJ /mHz 0.0 dJ /kHz 0.0028637(29) lK /mHz 0.0 dK /kHz 0.024858(63) 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 -0.1176 1.0000 C -0.0954 -0.4646 1.0000 DJ -0.0643 0.3054 -0.0377 1.0000 DJK -0.0278 -0.0368 0.0581 -0.6765 1.0000 DK 0.2138 -0.1622 0.0556 0.3206 -0.5500 1.0000 dJ -0.0657 0.4671 -0.3666 0.8257 -0.5917 0.0883 1.0000 dK 0.0564 0.0985 -0.0706 0.5101 -0.0624 0.5484 0.2110 1.0000 Mean value of |C.ij|, i.ne.j = 0.2553 Mean value of C.ij, i.ne.j = 0.0132 _______________________________________________________________________________ There are no influential transitions with hjj > 0.500 mean of all values = 0.0338 WORST FITTING LINES (line number=(o-c)/error): 57= 2.2 174= 2.2 180= 2.2 200= 2.1 105= -2.1 119= 2.0 211= 2.0 _______________________________________________________________________________