ASFIT version 3a.XII.2004 _______________________________________________________________________________ Lactic acid, v_29 = 1 _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 5130.3941455884896640782 +- 0.0011396586653777262 B = 3291.2545112589809832571 +- 0.0006338754779915214 C = 2243.7674868413641888765 +- 0.0003312749563913425 DJ = 0.0014333734983956480 +- 0.0000004032131414946 DJK = -0.0019785339959330151 +- 0.0000020373228747196 DK = 0.0019169720296519279 +- 0.0000017534959528253 dJ = 0.0003624318285119536 +- 0.0000001841704830819 dK = 0.0045054660692740601 +- 0.0000008988853260102 HJ = -0.0000000039606053819 +- 0.0000000001620289980 HJK = -0.0000000270987677992 +- 0.0000000008691402524 HKJ = 0.0000001088665571120 +- 0.0000000016352899746 HK = -0.0000000807248123478 +- 0.0000000014647356874 hJ = -0.0000000034294333423 +- 0.0000000000804370374 hJK = -0.0000000117872114109 +- 0.0000000004435350913 hK = -0.0000001341029804443 +- 0.0000000012465403320 Deviation of fit = 0.049801 Weighted deviation of fit = 0.996012 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! band lines (unresolved bR+aR quartets, for which only the central ! aR line is declared) ! 1. 38 0 38 37 0 37 172119.0950 -0.0187 0.0500 2. 39 0 39 38 0 38 176594.6426 -0.0038 0.0500 3. 41 0 41 40 0 40 185543.7580 -0.0407 0.0500 4. 43 0 43 42 0 42 194490.3829 0.0856 0.0500 5. 45 0 45 44 0 44 203434.0040 -0.0158 0.0500 6. 46 0 46 45 0 45 207904.7757 -0.0266 0.0500 7. 47 0 47 46 0 46 212374.8440 -0.0016 0.0500 8. 52 0 52 51 0 51 234713.4407 -0.0160 0.0500 9. 63 0 63 62 0 62 283783.2768 0.0935 0.0500 10. 64 0 64 63 0 63 288238.4359 -0.0339 0.0500 11. 70 0 70 69 0 69 314948.8619 -0.0831 0.0500 ! 12. 37 1 36 36 1 35 171133.9579 0.0081 0.0500 13. 38 1 37 37 1 36 175610.7799 -0.0090 0.0500 14. 42 1 41 41 1 40 193512.0544 0.0049 0.0500 15. 44 1 43 43 1 42 202458.7395 -0.0594 0.0500 16. 45 1 44 44 1 43 206931.1307 -0.0178 0.0500 17. 46 1 45 45 1 44 211402.7717 -0.0223 0.0500 18. 51 1 50 50 1 49 233749.9453 0.0194 0.0500 19. 62 1 61 61 1 60 282841.1584 -0.0126 0.0500 20. 63 2 62 62 1 61 287298.6028 0.0150 0.0500 ! 21. 37 2 35 36 2 34 174624.4091 -0.0153 0.0500 22. 44 2 42 43 2 41 205953.3588 -0.0167 0.0500 23. 45 2 43 44 2 42 210426.3856 -0.0416 0.0500 24. 50 2 48 49 2 47 232781.1772 -0.0105 0.0500 25. 62 2 60 61 2 59 286351.7870 0.0207 0.0500 26. 68 2 66 67 2 65 313088.2025 0.0051 0.0500 27. 69 2 67 68 2 66 317540.7573 -0.0383 0.0500 ! 28. 36 3 33 35 3 32 173638.5593 0.0159 0.0500 29. 37 3 34 36 3 33 178116.5011 0.0064 0.0500 30. 41 3 38 40 4 37 196023.3111 -0.0129 0.0500 31. 43 3 40 42 3 39 204973.3978 -0.0445 0.0500 32. 44 3 41 43 3 40 209447.5933 -0.0122 0.0500 33. 45 3 42 44 3 41 213921.1141 -0.0319 0.0500 34. 61 3 58 60 3 57 285398.9724 0.0225 0.0500 35. 68 3 65 67 3 64 316601.7916 -0.0018 0.0500 ! 36. 35 4 31 34 4 30 172657.8792 0.0199 0.0500 37. 36 4 32 35 4 31 177135.6106 0.0162 0.0500 38. 40 4 36 39 4 35 195043.0263 -0.0045 0.0500 39. 42 4 38 41 4 37 203994.1147 -0.0407 0.0500 40. 43 4 39 42 4 38 208468.9493 -0.0158 0.0500 41. 44 4 40 43 4 39 212943.2063 -0.0318 0.0500 42. 49 4 45 48 4 44 235305.7582 0.0166 0.0500 43. 60 4 56 59 4 55 284441.3517 0.0304 0.0500 44. 61 4 57 60 4 56 288903.3269 -0.0385 0.0500 45. 67 4 63 66 4 62 315656.7796 0.0600 0.0500 ! 46. 34 5 29 33 5 28 171690.1376 0.0110 0.0500 47. 35 5 30 34 5 29 176166.0178 -0.0352 0.0500 48. 39 5 34 38 5 33 194069.2722 -0.0157 0.0500 49. 41 5 36 40 5 35 203019.7094 0.0462 0.0500 50. 42 5 37 41 5 36 207494.3551 0.0008 0.0500 51. 43 5 38 42 5 37 211968.6600 0.0019 0.0500 52. 48 5 43 47 5 42 234333.1435 0.0044 0.0500 53. 59 5 54 58 5 53 283480.4017 0.0189 0.0500 54. 66 5 61 65 5 60 314706.7087 -0.0099 0.0500 ! 55. 34 6 28 33 6 27 175219.7388 -0.0141 0.0500 56. 38 6 32 37 6 31 193109.7789 0.0105 0.0500 57. 41 6 35 40 6 34 206529.5606 -0.0210 0.0500 58. 42 6 36 41 6 35 211002.7535 0.0133 0.0500 59. 47 6 41 46 6 40 233364.7549 0.0378 0.0500 60. 58 6 52 57 6 51 282518.1171 0.0398 0.0500 61. 59 6 53 58 6 52 286982.6898 0.0731 0.0500 ! 62. 33 7 26 32 7 25 174318.2487 0.0138 0.0500 63. 37 7 30 36 7 29 192177.1332 -0.0223 0.0500 64. 38 7 31 37 7 30 196645.3053 0.0132 0.0500 65. 40 7 33 39 7 32 205583.7593 -0.0005 0.0500 66. 41 7 34 40 7 33 210053.7360 0.0087 0.0500 67. 42 7 35 41 7 34 214523.9890 0.0011 0.0500 68. 46 7 39 45 7 38 232405.7341 -0.0373 0.0500 69. 64 7 57 63 7 56 312798.0392 0.0190 0.0500 70. 65 7 58 64 7 57 317257.9637 -0.0184 0.0500 ! 71. 37 8 29 36 8 28 195750.8249 -0.0492 0.0500 72. 39 8 31 38 8 30 204671.8985 0.0038 0.0500 73. 40 8 32 39 8 31 209134.9537 0.0109 0.0500 74. 41 8 33 40 8 32 213599.2218 -0.0158 0.0500 75. 57 8 49 56 8 48 285065.5246 0.0141 0.0500 76. 58 8 50 57 8 49 289530.0419 0.0282 0.0500 ! 77.B 36 9 27 35 9 26 194935.8401 B 0.0559 0.0500 1.1E-04 194936.1177 78.B 36 10 27 35 10 26 194935.8401 B 0.0559 0.0500 1.1E-04 194935.4507 79. 38 9 29 37 9 28 203820.3397 -0.0410 0.0500 80. 39 9 30 38 9 29 208269.2453 0.0053 0.0500 81. 40 9 31 39 9 30 212721.4592 0.0380 0.0500 82. 45 9 36 44 9 35 235013.9520 0.0215 0.0500 83. 56 9 47 55 9 46 284117.2625 -0.0195 0.0500 84. 57 9 48 56 9 47 288580.9038 0.0103 0.0500 85. 63 9 54 62 9 53 315353.2408 -0.0284 0.0500 ! 86. 31 10 21 30 10 20 177220.9973 0.0415 0.0500 87. 35 10 25 34 10 24 194285.9635 -0.0221 0.0500 88. 44 10 34 43 10 33 234140.9407 -0.0422 0.0500 89. 56 10 46 55 10 45 287644.9031 -0.0064 0.0500 90. 43 11 32 42 11 31 233343.5570 -0.0390 0.0500 91. 55 11 44 54 11 43 286730.2509 0.0470 0.0500 92. 61 11 50 60 11 49 313477.2049 -0.0114 0.0500 93. 62 11 51 61 11 50 317935.0507 0.0419 0.0500 94. 60 12 48 59 12 47 312564.2292 0.0092 0.0500 95. 61 12 49 60 12 48 317018.5880 -0.0153 0.0500 96. 36 13 24 35 13 23 206467.6626 -0.0124 0.0500 97. 54 13 41 53 13 40 289457.5755 -0.0793 0.0500 ! ! resolved quartets (bR+aR+aR+bR) ! 98. 31 10 22 30 9 21 172957.9643 0.1338 0.0500 99. 31 9 22 30 10 21 172797.7347 0.0016 0.0500 100. 31 9 22 30 9 21 172911.1483 -0.0109 0.0500 101. 31 10 22 30 10 21 172844.4443 0.0399 0.0500 102.? 32 10 23 31 9 22 177293.6112 0.1667 0.0500 >3*Err 103. 32 9 23 31 10 22 177228.0948 0.0298 0.0500 104. 32 9 23 31 9 22 177274.7005 -0.0358 0.0500 105. 33 8 25 32 9 24 177942.6988 -0.0875 0.0500 106. 33 9 25 32 9 24 177943.3285 0.0224 0.0500 107. 33 9 25 32 8 24 177944.7132 -0.0090 0.0500 108. 37 12 25 36 13 24 210614.6780 -0.0014 0.0500 109. 37 12 25 36 12 24 211130.3295 0.0347 0.0500 110. 37 13 25 36 12 24 211360.6644 0.0163 0.0500 ! 111. 38 12 27 37 12 26 211280.5134 0.0477 0.0500 112. 38 11 27 37 11 26 211294.9881 0.0128 0.0500 ! 113. 32 9 24 31 9 23 173503.0612 0.0197 0.0500 114. 32 9 24 31 8 23 173506.8580 0.0265 0.0500 ! ! aR ! 115. 29 11 18 28 11 17 175928.5530 0.0363 0.0500 116. 29 13 16 28 13 15 174389.9613 -0.0613 0.0500 ! 117. 30 11 20 29 11 19 172211.4969 0.0339 0.0500 118. 30 12 19 29 12 18 175294.7829 0.0134 0.0500 119. 30 13 18 29 13 17 176732.3687 0.0133 0.0500 120. 30 14 16 29 14 15 178057.8398 -0.0759 0.0500 121. 30 16 15 29 16 14 174292.1093 -0.0283 0.0500 122. 30 16 14 29 16 13 174321.9484 -0.0498 0.0500 123.B 30 18 13 29 18 12 172730.2636 B 0.0017 0.0500 5.7E-05 172730.1680 124.B 30 18 12 29 18 11 172730.2636 B 0.0017 0.0500 5.7E-05 172730.3559 125. 30 21 9 29 21 8 171308.6284 -0.0413 0.0500 ! 126. 31 11 21 30 11 20 176687.1647 0.0052 0.0500 127. 31 14 17 30 14 16 185749.7938 -0.0766 0.0500 128.B 31 19 13 30 19 12 178237.5151 B -0.0125 0.0500 5.9E-05 178237.5069 129.B 31 19 12 30 19 11 178237.5151 B -0.0125 0.0500 5.9E-05 178237.5482 130. 31 20 12 30 20 11 177714.6869 0.0280 0.0500 131. 31 21 10 30 21 9 177275.5997 -0.0066 0.0500 132. 31 23 8 30 23 7 176579.4220 0.0328 0.0500 133. 31 25 6 30 25 5 176053.2174 -0.0273 0.0500 134. 31 26 5 30 26 4 175836.1769 0.0545 0.0500 135. 31 27 4 30 27 3 175643.1807 0.0221 0.0500 ! 136. 32 12 20 31 12 19 193038.6345 -0.0225 0.0500 ! 137. 33 12 21 32 12 20 196369.4415 0.0208 0.0500 138. 33 15 19 32 15 18 194589.2090 -0.0132 0.0500 139. 33 13 21 32 13 20 192723.3115 0.1075 0.0500 140. 33 17 16 32 17 15 192375.3920 -0.0506 0.0500 141. 33 10 23 32 10 22 185600.9157 0.0893 0.0500 142.? 33 11 23 32 11 22 185489.1854 0.1591 0.0500 >3*Err ! 143. 34 11 23 33 11 22 194168.7314 -0.0003 0.0500 144. 34 12 23 33 12 22 193776.5030 -0.0822 0.0500 145. 34 13 21 33 13 20 206440.1050 0.0265 0.0500 146.B 34 20 14 33 20 13 195963.5027 B 0.0137 0.0500 7.4E-05 195963.5457 147.B 34 20 15 33 20 14 195963.5027 B 0.0137 0.0500 7.4E-05 195963.4322 148. 34 21 13 33 21 12 195354.9386 -0.0331 0.0500 149. 34 22 12 33 22 11 194842.9052 -0.0211 0.0500 150. 34 23 11 33 23 10 194405.5581 -0.0841 0.0500 151. 34 24 10 33 24 9 194027.7464 -0.0461 0.0500 152. 34 25 9 33 25 8 193698.1874 0.0520 0.0500 153. 34 28 6 33 28 5 192922.4422 0.0121 0.0500 154. 34 29 5 33 29 4 192717.2477 -0.0555 0.0500 ! 155. 35 12 23 34 12 22 203216.1692 -0.0206 0.0500 156. 35 13 22 34 13 21 209880.1328 -0.0022 0.0500 157. 35 14 22 34 14 21 205221.5144 -0.0853 0.0500 158. 35 15 21 34 15 20 206737.1149 -0.1167 0.0500 159. 35 16 20 34 16 19 206423.2076 0.0319 0.0500 160. 35 17 18 34 17 17 205579.2499 0.0296 0.0500 161.? 35 17 19 34 17 18 205220.5362 0.1634 0.0500 >3*Err 162. 35 18 17 34 18 16 204025.1174 -0.0227 0.0500 ! 163. 36 11 25 35 11 24 202605.9750 0.0363 0.0500 164. 36 14 23 35 14 22 210074.3487 0.0183 0.0500 165. 36 16 21 35 16 20 212726.7849 0.0034 0.0500 166. 36 18 19 35 18 18 210413.0962 0.0097 0.0500 167.B 36 21 16 35 21 15 207579.2265 B 0.0309 0.0500 8.2E-05 207579.1520 168.B 36 21 15 35 21 14 207579.2265 B 0.0309 0.0500 8.2E-05 207579.2392 169. 36 22 15 35 22 14 206949.5966 -0.0875 0.0500 170. 36 23 13 35 23 12 206416.5693 -0.0092 0.0500 171. 36 24 12 35 24 11 205958.7839 0.0324 0.0500 172. 36 25 11 35 25 10 205561.1316 -0.0406 0.0500 173. 36 26 10 35 26 9 205212.8484 0.1181 0.0500 174. 36 27 9 35 27 8 204905.0021 0.0267 0.0500 175. 36 28 8 35 28 7 204631.3245 -0.0073 0.0500 176. 36 29 7 35 29 6 204386.5825 -0.0034 0.0500 177. 36 30 6 35 30 5 204166.4978 -0.0418 0.0500 ! 178. 37 10 27 36 10 26 203081.5638 -0.0050 0.0500 179.B 37 21 17 36 21 16 213751.4263 B 0.0645 0.0500 8.8E-05 213751.2199 180.B 37 21 16 36 21 15 213751.4263 B 0.0645 0.0500 8.8E-05 213751.5036 181. 37 23 14 36 23 13 212464.8171 0.0181 0.0500 182. 37 24 13 36 24 12 211961.5158 0.0272 0.0500 183. 37 25 12 36 25 11 211525.6337 0.0022 0.0500 184. 37 26 11 36 26 10 211144.4846 0.0239 0.0500 185. 37 27 10 36 27 9 210808.3771 0.0117 0.0500 186. 37 28 9 36 28 8 210509.9397 0.0135 0.0500 187. 37 29 8 36 29 7 210243.2443 -0.0542 0.0500 188. 37 30 7 36 30 6 210003.7897 -0.0098 0.0500 ! 189. 38 14 25 37 14 24 219168.1425 0.0149 0.0500 190.B 38 22 17 37 22 16 219193.2384 B -0.0435 0.0500 8.9E-05 219193.2486 191.B 38 22 16 37 22 15 219193.2384 B -0.0435 0.0500 8.9E-05 219193.3152 ! ! bR ! 192. 17 17 1 16 16 0 172102.0598 0.0388 0.0500 193. 19 19 1 18 18 0 192612.8651 -0.0103 0.0500 194. 20 20 1 19 19 0 202867.3543 -0.0173 0.0500 195. 21 21 1 20 20 0 213121.1804 -0.0229 0.0500 196. 23 23 1 22 22 0 233626.7754 0.0345 0.0500 197. 28 28 1 27 27 0 284876.6012 -0.0299 0.0500 198. 31 31 1 30 30 0 315615.6186 -0.0383 0.0500 ! 199. 18 17 2 17 16 1 177748.0684 -0.0045 0.0500 200. 21 20 2 20 19 1 208511.6638 0.0143 0.0500 ! 201. 18 16 3 17 15 2 173135.5859 -0.0339 0.0500 202. 20 18 3 19 17 2 193646.1477 -0.0220 0.0500 203. 21 19 3 20 18 2 203900.3023 -0.0075 0.0500 204. 22 20 3 21 19 2 214153.6665 -0.0102 0.0500 205. 24 22 3 23 21 2 234657.9553 -0.0548 0.0500 206. 32 30 3 31 29 2 316639.4134 -0.0136 0.0500 ! 207. 22 19 4 21 18 3 209539.0232 -0.0203 0.0500 ! 208. 21 17 5 20 16 4 194661.8039 -0.0152 0.0500 209. 22 18 5 21 17 4 204917.7522 -0.0294 0.0500 210. 30 26 5 29 25 4 286923.7750 0.0425 0.0500 211. 33 29 5 32 28 4 317657.7130 0.0679 0.0500 ! 212. 23 18 6 22 17 5 210542.7646 -0.0323 0.0500 213. 33 28 6 32 27 5 313041.2655 0.0174 0.0500 ! 214.B 20 14 7 19 13 6 175091.0176 B 0.0182 0.0500 8.6E-05 175090.9059 215.B 20 14 6 19 13 7 175091.0176 B 0.0182 0.0500 8.6E-05 175091.0929 216. 21 15 7 20 14 6 185364.0985 0.0168 0.0500 217. 22 16 7 21 15 6 195632.2457 0.0068 0.0500 218. 23 17 7 22 16 6 205896.5745 0.0276 0.0500 219. 31 25 7 30 24 6 287928.6244 0.0586 0.0500 ! 220. 24 17 8 23 16 7 211493.8108 0.0276 0.0500 221. 31 24 8 30 23 7 283296.9077 0.0060 0.0500 ! 222.B 24 16 9 23 15 8 206792.3786 B -0.0110 0.0500 1.2E-04 206792.3171 223.B 24 16 8 23 15 9 206792.3786 B -0.0110 0.0500 1.2E-04 206792.4621 224. 32 24 9 31 23 8 288905.2689 -0.0049 0.0500 ! 225. 32 23 10 31 22 9 284249.2893 -0.0201 0.0500 226. 35 26 10 34 25 9 315006.0968 -0.0267 0.0500 ! 227. 22 12 11 21 11 10 175979.6508 0.0338 0.0500 228. 22 12 10 21 11 11 176559.5963 0.0480 0.0500 229. 25 15 11 24 14 10 207509.6138 -0.0925 0.0500 230. 25 15 10 24 14 11 207519.5471 0.0411 0.0500 231. 25 14 12 24 13 11 202477.2670 -0.0092 0.0500 232. 33 22 12 32 21 11 285134.9856 0.0081 0.0500 ! 233. 22 11 11 21 10 12 172928.1433 0.0376 0.0500 234. 24 13 11 23 12 12 192285.4582 0.0668 0.0500 235. 25 14 11 24 13 12 202602.1437 0.0394 0.0500 236. 26 14 13 25 13 12 207666.2907 0.0050 0.0500 ! 237. 22 10 12 21 9 13 175196.5928 0.0426 0.0500 238. 24 11 14 23 10 13 171860.0706 0.0850 0.0500 239. 26 14 12 25 13 13 208019.3643 0.0088 0.0500 240. 27 14 14 26 13 13 212569.5582 0.0746 0.0500 241. 37 24 14 36 23 13 316774.3355 -0.0207 0.0500 ! 242. 25 11 15 24 10 14 171590.2612 -0.0993 0.0500 243. 25 12 13 24 11 14 195188.6024 0.0563 0.0500 244. 26 13 13 25 12 14 203701.3409 0.0426 0.0500 245. 27 13 15 26 12 14 203970.0363 -0.1433 0.0500 246. 27 14 13 26 13 14 213494.8959 -0.0330 0.0500 247. 29 16 13 28 15 14 234148.1975 -0.0164 0.0500 ! 248. 26 12 14 25 11 15 203591.0894 -0.0336 0.0500 249. 27 13 14 26 12 15 210239.9845 -0.0555 0.0500 250. 28 14 14 27 13 15 219189.2761 -0.0524 0.0500 251. 28 13 16 27 12 15 205596.4239 -0.0557 0.0500 252. 30 15 16 29 14 15 232981.9551 -0.1340 0.0500 253. 35 20 16 34 19 15 286483.7177 0.0719 0.0500 254.B 38 23 16 37 22 15 317500.9543 B -0.0011 0.0500 2.4E-04 317500.9390 255.B 38 23 15 37 22 16 317500.9543 B -0.0011 0.0500 2.4E-04 317500.9718 256. 30 15 15 29 14 16 234731.5737 0.0320 0.0500 257. 35 20 15 34 19 16 286486.3748 -0.0327 0.0500 ! 258. 29 11 19 28 10 18 171675.0086 0.0233 0.0500 259. 30 11 20 29 10 19 174265.4632 0.1074 0.0500 260. 30 10 20 29 11 19 171234.0322 0.0200 0.0500 261. 31 11 21 30 10 20 177664.5770 -0.0332 0.0500 262. 33 11 23 32 10 22 185683.0042 0.1208 0.0500 263. 33 10 23 32 11 22 185406.9950 0.0257 0.0500 264. 35 10 25 34 11 24 194252.1283 -0.0611 0.0500 265. 37 10 27 36 11 26 203076.0877 -0.1328 0.0500 266. 38 10 28 37 11 27 207497.6206 -0.0799 0.0500 ! 267. 34 11 23 33 12 22 193455.7873 -0.0865 0.0500 268. 37 11 26 36 12 25 206873.6532 -0.0087 0.0500 269. 36 11 25 35 12 24 202466.4120 -0.0141 0.0500 270. 38 11 27 37 12 26 211270.5500 -0.1129 0.0500 271. 35 13 23 34 12 22 204329.7084 0.0089 0.0500 272. 36 13 24 35 12 23 207581.3119 0.1272 0.0500 ! ! bQ ! 273. 53 3 51 53 2 52 178481.8098 0.0160 0.0500 274. 57 3 55 57 2 56 192498.0338 -0.0533 0.0500 275. 58 3 56 58 2 57 196004.6168 0.0440 0.0500 ! 276. 54 5 50 54 4 51 173728.0805 -0.0317 0.0500 277. 61 5 56 61 4 57 194056.3539 -0.0604 0.0500 278. 64 5 59 64 4 60 204569.6044 -0.0785 0.0500 279. 64 5 60 64 4 61 208761.7183 -0.0233 0.0500 280. 63 5 59 63 4 60 205254.8719 0.0331 0.0500 281. 65 5 60 65 4 61 208075.4098 -0.0931 0.0500 282. 71 5 67 71 4 68 233335.7237 0.0212 0.0500 ! 283. 56 6 50 56 5 51 172323.3362 -0.0525 0.0500 284. 57 6 51 57 5 52 175825.2667 0.1230 0.0500 285. 63 6 57 63 5 58 196841.8791 0.0099 0.0500 286. 65 6 59 65 5 60 203850.8432 -0.0246 0.0500 287. 67 6 61 67 5 62 210862.0764 -0.0108 0.0500 288. 68 6 62 68 5 63 214368.6406 0.0279 0.0500 ! 289. 57 7 50 57 6 51 171558.1611 -0.0424 0.0500 290. 58 7 51 58 6 52 175062.2129 -0.0058 0.0500 291. 57 7 51 57 6 52 175825.2667 0.1230 0.0500 292. 63 7 56 63 6 57 192582.5265 0.0807 0.0500 293. 64 7 57 64 6 58 196086.9917 0.0529 0.0500 294. 63 7 57 63 6 58 196841.8791 0.0099 0.0500 295. 66 7 59 66 6 60 203096.8471 0.0598 0.0500 296. 68 7 61 68 6 62 210107.9562 -0.1281 0.0500 297. 68 7 62 68 6 63 214368.6406 0.0279 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.049801 287 Distinct lines in fit Sigma.w = 0.996012 272 Degrees of freedom A /MHz 5130.3941(11) LJK /mHz 0.0 B /MHz 3291.25451(63) LKKJ/mHz 0.0 C /MHz 2243.76748(33) LK /mHz 0.0 DJ /kHz 1.43337(40) lJ /mHz 0.0 DJK /kHz -1.9785(20) lJK /mHz 0.0 DK /kHz 1.9169(17) lKJ /mHz 0.0 dJ /kHz 0.36243(18) lK /mHz 0.0 dK /kHz 4.50546(89) PJ /microHz 0.0 HJ / Hz -0.00396(16) PJJK /microHz 0.0 HJK / Hz -0.02709(86) PJK /microHz 0.0 HKJ / Hz 0.1088(16) PKJ /microHz 0.0 HK / Hz -0.0807(14) PKKJ /microHz 0.0 hJ / Hz -0.003429(80) PK /microHz 0.0 hJK / Hz -0.01178(44) pJ /microHz 0.0 hK / Hz -0.1341(12) 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 0.0841 1.0000 C 0.0193 0.4357 1.0000 DJ -0.2159 0.8742 0.4070 1.0000 DJK 0.7133 -0.3250 0.0719 -0.6347 1.0000 DK 0.3854 0.1773 -0.2465 0.1956 -0.2680 1.0000 dJ -0.2194 0.8168 0.0826 0.9386 -0.7008 0.3072 1.0000 dK 0.2716 0.6905 0.3159 0.6590 0.0346 -0.0157 0.6031 1.0000 HJ -0.3059 0.5637 0.0819 0.8422 -0.7602 0.3458 0.8710 0.4409 HJK 0.5228 -0.0780 0.1634 -0.3271 0.8031 -0.4048 -0.4042 0.2929 HKJ 0.2708 -0.2798 -0.0496 -0.4388 0.3168 0.1621 -0.4459 -0.3505 HK 0.1374 0.2851 -0.1168 0.3967 -0.3303 0.5952 0.4677 0.2322 hJ -0.3031 0.5325 -0.0087 0.8081 -0.7668 0.3723 0.8709 0.4109 hJK 0.1202 0.5955 0.1808 0.6915 -0.1495 0.0219 0.6774 0.8728 hK 0.0574 0.3037 0.0088 0.5254 -0.2802 0.2490 0.5478 0.5220 HJ HJK HKJ HK hJ hJK hK HJ 1.0000 HJK -0.6027 1.0000 HKJ -0.3745 -0.2551 1.0000 HK 0.4635 -0.0078 -0.6631 1.0000 hJ 0.9949 -0.6193 -0.3687 0.4764 1.0000 hJK 0.6060 0.2485 -0.6960 0.5367 0.5884 1.0000 hK 0.7861 -0.2650 -0.2421 0.3418 0.7874 0.6490 1.0000 Mean value of |C.ij|, i.ne.j = 0.4118 Mean value of C.ij, i.ne.j = 0.1734 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 8 <0.05 ******** 6 <0.10 ****** 4 <0.15 **** 5 <0.20 ***** 7 <0.25 ******* 9 <0.30 ********* 11 <0.35 *********** 6 <0.40 ****** 8 <0.45 ******** 3 <0.50 *** 6 <0.55 ****** 4 <0.60 **** 6 <0.65 ****** 6 <0.70 ****** 2 <0.75 ** 4 <0.80 **** 4 <0.85 **** 4 <0.90 **** 1 <0.95 * 1 <1.00 * _______________________________________________________________________________ There are no influential transitions with hjj > 0.500 mean of all values = 0.0520 WORST FITTING LINES (line number=(o-c)/error): 102= 3.3 161= 3.3 142= 3.2 245= -2.9 252= -2.7 98= 2.7 265= -2.7 _______________________________________________________________________________