ASFIT version 29.V.2015 _______________________________________________________________________________ Lactic acid, v_u _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 5152.9699346502793559921 +- 0.0016819295171412803 B = 3275.3731627192719315644 +- 0.0017040080568686590 C = 2248.5791085226678660547 +- 0.0007589785523887235 DJ = 0.0015645129388992683 +- 0.0000011874763252051 DJK = -0.0025687692538601003 +- 0.0000041580508226727 DK = 0.0026123559210733411 +- 0.0000034339616229253 dJ = 0.0003912511349854106 +- 0.0000005740055019837 dK = 0.0052951886477708926 +- 0.0000034509491741065 HJ = -0.0000000059486858847 +- 0.0000000004882058907 HJK = -0.0000000248901587596 +- 0.0000000016518300339 HKJ = 0.0000001288431355916 +- 0.0000000045139966180 HK = -0.0000000944914055610 +- 0.0000000040184465343 hJ = -0.0000000045208567191 +- 0.0000000002419258829 hJK = -0.0000000194210417537 +- 0.0000000015382088284 hK = -0.0000001787671073229 +- 0.0000000053210336368 Deviation of fit = 0.056815 Weighted deviation of fit = 1.136304 ------------------------------------------------------------------------------------------------------ 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 172458.7979 -0.0251 0.0500 2. 39 0 39 38 0 38 176942.7360 -0.0565 0.0500 3. 43 0 43 42 0 42 194871.5357 0.0077 0.0500 4. 47 0 47 46 0 46 212788.0330 0.0120 0.0500 5. 52 0 52 51 0 51 235164.7035 -0.0980 0.0500 6. 63 0 63 62 0 62 284310.6860 0.0075 0.0500 7. 64 0 64 63 0 63 288772.3568 0.0551 0.0500 ! 8. 37 1 36 36 1 35 171444.6262 0.0077 0.0500 9. 38 1 37 37 1 36 175930.1519 -0.0008 0.0500 10. 42 1 41 41 1 40 193865.5847 -0.0197 0.0500 11. 44 1 43 43 1 42 202829.1819 0.1096 0.0500 12. 51 1 50 50 1 49 234176.4846 -0.0220 0.0500 13. 62 1 61 61 1 60 283348.1607 -0.0664 0.0500 ! 14. 37 2 35 36 2 34 174914.1508 -0.0099 0.0500 15. 41 2 39 40 2 38 192855.2093 -0.0091 0.0500 16. 44 2 42 43 2 41 206304.1332 0.0625 0.0500 17. 62 2 60 61 2 59 286843.9884 -0.0407 0.0500 ! 18. 36 3 33 35 3 32 173898.0249 0.0009 0.0500 19. 41 3 38 40 3 37 196327.6439 -0.0145 0.0500 20. 43 3 40 42 3 39 205295.3944 0.0052 0.0500 21. 44 3 41 43 3 40 209778.2919 0.0116 0.0500 22. 45 3 42 44 3 41 214260.6301 0.1361 0.0500 23. 67 3 64 66 3 63 312659.8440 -0.0649 0.0500 24. 68 3 65 67 3 64 317121.6022 0.0894 0.0500 ! 25. 35 4 31 34 4 30 172886.7773 -0.0064 0.0500 26. 36 4 32 35 4 31 177373.6891 -0.0042 0.0500 27. 40 4 36 39 4 35 195317.5314 -0.0065 0.0500 28. 42 4 38 41 4 37 204286.6416 -0.0116 0.0500 29. 43 4 39 42 4 38 208770.4285 0.0326 0.0500 30. 44 4 40 43 4 39 213253.5714 0.0138 0.0500 31. 60 4 56 59 4 55 284886.2778 0.1012 0.0500 ! 32. 35 5 30 34 5 29 176373.8472 0.0145 0.0500 33. 37 5 32 36 5 31 185344.0811 0.0389 0.0500 34. 39 5 34 38 5 33 194313.7051 -0.0059 0.0500 35. 42 5 37 41 5 36 207766.0401 -0.0340 0.0500 36. 43 5 38 42 5 37 212249.3929 -0.0276 0.0500 37. 60 5 55 59 5 54 288371.2180 -0.0436 0.0500 38. 66 5 61 65 5 60 315181.5241 -0.0335 0.0500 ! 39. 34 6 28 33 6 27 175398.2274 0.0299 0.0500 40. 38 6 32 37 6 31 193324.3663 -0.0348 0.0500 41. 41 6 35 40 6 34 206771.5946 0.0527 0.0500 ! 42. 40 7 33 39 7 32 205796.5322 -0.0563 0.0500 43. 41 7 34 40 7 33 210275.5022 -0.0566 0.0500 44. 42 7 35 41 7 34 214754.8353 -0.0126 0.0500 45. 46 7 39 45 7 38 232672.7625 -0.0740 0.0500 46. 65 7 58 64 7 57 317690.9673 -0.0116 0.0500 ! 47. 40 8 32 39 8 31 209329.0757 0.0174 0.0500 48. 41 8 33 40 8 32 213802.0280 -0.0264 0.0500 ! 49. 45 9 36 44 9 35 235233.5682 -0.0299 0.0500 ! 50. 30 10 20 29 10 19 173669.7249 0.0210 0.0500 51. 32 10 23 31 10 22 177370.3581 -0.0130 0.0500 52. 31 10 21 30 10 20 177504.7395 -0.0100 0.0500 53. 35 10 25 34 10 24 194435.8274 -0.0639 0.0500 54. 44 10 34 43 10 33 234335.8721 0.0372 0.0500 ! ! aR ! 55. 30 11 20 29 11 19 172222.2559 0.0181 0.0500 56. 29 11 18 28 11 17 176045.6601 0.0132 0.0500 57. 33 11 23 32 11 22 185608.8206 -0.0618 0.0500 58. 35 11 25 34 11 24 194403.2983 0.0143 0.0500 59. 34 11 23 33 11 22 194449.7238 0.0009 0.0500 60. 36 11 25 35 11 24 202791.1579 -0.0344 0.0500 61. 37 11 26 36 11 25 207100.9179 -0.0319 0.0500 62. 54 11 43 53 11 42 282535.6828 0.0313 0.0500 ! 63. 30 12 19 29 12 18 175039.9328 -0.0365 0.0500 64. 29 12 17 28 12 16 176890.7283 0.1272 0.0500 65. 32 12 20 31 12 19 193430.1797 -0.0247 0.0500 66. 34 12 23 33 12 22 193873.2142 -0.0110 0.0500 67. 36 12 25 35 12 24 202663.8890 -0.0760 0.0500 68. 35 12 23 34 12 22 203716.7116 -0.0370 0.0500 69. 37 12 26 36 12 25 207044.3691 -0.0304 0.0500 70. 36 12 24 35 12 23 207435.3083 -0.0061 0.0500 71. 37 12 25 36 12 24 211408.4221 -0.0395 0.0500 ! 72. 30 13 18 29 13 17 176114.3267 -0.0087 0.0500 73. 33 13 21 32 13 20 192520.5874 -0.0516 0.0500 74. 36 13 24 35 13 23 206554.3025 -0.0126 0.0500 75. 37 13 25 36 13 24 210970.4708 0.0112 0.0500 76. 42 13 30 41 13 29 232845.8396 0.1136 0.0500 ! 77. 30 14 17 29 14 16 175605.2482 0.0038 0.0500 78. 32 14 18 31 14 17 192040.3138 0.0627 0.0500 79. 34 14 20 33 14 19 207635.7452 0.0131 0.0500 80. 35 14 21 34 14 20 214289.5779 0.0374 0.0500 ! 81. 30 15 15 29 15 14 174687.5408 -0.0257 0.0500 82. 30 15 16 29 15 15 174513.6365 0.0113 0.0500 83. 33 15 19 32 15 18 193679.0104 -0.0804 0.0500 84. 35 15 21 34 15 20 206002.9696 0.0290 0.0500 ! 85. 30 16 14 29 16 13 173515.0426 0.0764 0.0500 86. 33 16 17 32 16 16 192853.7093 0.0514 0.0500 87. 35 16 19 34 16 18 206830.1527 -0.0648 0.0500 ! 88.B 30 18 13 29 18 12 172032.6874 B 0.0013 0.0500 6.1E-05 172032.6319 89.B 30 18 12 29 18 11 172032.6874 B 0.0013 0.0500 6.1E-05 172032.7404 90. 34 18 17 33 18 16 196695.5315 -0.1212 0.0500 91. 34 18 16 33 18 15 196705.7960 -0.0194 0.0500 ! 92.B 34 20 15 33 20 14 195155.5603 B -0.0157 0.0500 7.9E-05 195155.5452 93.B 34 20 14 33 20 13 195155.5603 B -0.0157 0.0500 7.9E-05 195155.6068 94. 37 20 18 36 20 17 213624.2206 0.0838 0.0500 95. 37 20 17 36 20 16 213625.9173 -0.1206 0.0500 96. 40 20 21 39 20 20 232552.8247 0.0178 0.0500 ! 97. 34 23 11 33 23 10 193690.4985 -0.0188 0.0500 98. 36 23 13 35 23 12 205623.4799 -0.0151 0.0500 99. 37 23 14 36 23 13 211629.6542 0.0829 0.0500 ! 100.B 31 19 12 30 19 11 177530.8963 B 0.0440 0.0500 5.2E-05 177530.8637 101.B 31 19 13 30 19 12 177530.8963 B 0.0440 0.0500 5.2E-05 177530.8408 102. 31 20 11 30 20 10 177038.9451 0.0745 0.0500 103. 31 21 10 30 21 9 176625.0931 0.0334 0.0500 104. 31 22 9 30 22 8 176272.2205 0.0194 0.0500 105. 31 24 7 30 24 6 175703.1654 -0.0387 0.0500 106. 31 25 6 30 25 5 175470.9229 -0.0514 0.0500 107. 31 26 5 30 26 4 175265.8283 -0.0396 0.0500 108. 34 22 12 33 22 11 194102.4940 -0.0282 0.0500 109. 34 25 9 33 25 8 193023.0738 -0.0328 0.0500 ! ! resolved quartets (bR+aR+aR+bR) ! 110. 32 8 24 31 9 23 173631.8216 -0.0425 0.0500 111. 32 9 24 31 9 23 173634.2916 0.0333 0.0500 112. 32 9 24 31 8 23 173640.5051 0.0097 0.0500 ! 113. 33 8 25 32 8 24 178082.8660 -0.0136 0.0500 114. 33 9 25 32 8 24 178083.8104 0.0282 0.0500 ! 115.? 31 9 22 30 10 21 172885.6426 0.1785 0.0500 >3*Err 116.? 31 10 22 30 10 21 172959.3034 0.1739 0.0500 >3*Err 117. 31 10 22 30 9 21 173132.9858 0.0069 0.0500 ! 118.B 38 9 29 37 10 28 203982.6609 B -0.0701 0.0500 1.3E-04 203982.5486 119.B 38 10 29 37 10 28 203982.6609 B -0.0701 0.0500 1.2E-04 203982.6470 120.B 38 9 29 37 9 28 203982.6609 B -0.0701 0.0500 1.2E-04 203982.8150 121.B 38 10 29 37 9 28 203982.6609 B -0.0701 0.0500 1.3E-04 203982.9134 ! 122.? 39 9 30 38 10 29 208439.2922 B 0.1571 0.0500 >3*Err 1.4E-04 208439.0679 123.? 39 10 30 38 10 29 208439.2922 B 0.1571 0.0500 >3*Err 1.2E-04 208439.1038 124.? 39 9 30 38 9 29 208439.2922 B 0.1571 0.0500 >3*Err 1.2E-04 208439.1664 125.? 39 10 30 38 9 29 208439.2922 B 0.1571 0.0500 >3*Err 1.4E-04 208439.2022 ! 126.? 38 11 27 37 12 26 211414.6584 0.1697 0.0500 >3*Err 127. 38 12 27 37 12 26 211431.7781 -0.0353 0.0500 128. 38 11 27 37 11 26 211456.3599 0.1302 0.0500 129. 38 12 27 37 11 26 211473.5143 -0.0401 0.0500 ! ! bR ! 130. 17 17 1 16 16 0 172834.3217 -0.0182 0.0500 131. 19 19 1 18 18 0 193433.7817 -0.0256 0.0500 132. 20 20 1 19 19 0 203732.4203 -0.0429 0.0500 133. 21 21 1 20 20 0 214030.3222 -0.0282 0.0500 134. 23 23 1 22 22 0 234623.6598 -0.0073 0.0500 135. 31 31 1 30 30 0 316958.6509 0.0209 0.0500 ! 136. 18 17 2 17 16 1 178463.4633 0.0279 0.0500 137. 21 20 2 20 19 1 209359.8216 0.0163 0.0500 ! 138. 18 16 3 17 15 2 173789.7069 0.0098 0.0500 139. 20 18 3 19 17 2 194388.9889 -0.0355 0.0500 140. 21 19 3 20 18 2 204687.4277 0.0035 0.0500 141. 29 27 3 28 26 2 287040.9741 -0.0399 0.0500 142. 32 30 3 31 29 2 317906.1114 0.0280 0.0500 143. 22 19 4 21 18 3 210309.4037 -0.0227 0.0500 144. 32 29 4 31 28 3 313234.6815 -0.0695 0.0500 ! 145. 19 15 5 18 14 4 174722.4564 0.0230 0.0500 146. 20 16 5 19 15 4 185025.6610 -0.0144 0.0500 147. 21 17 5 20 16 4 195327.2606 -0.0446 0.0500 148. 22 18 5 21 17 4 205627.4802 -0.0128 0.0500 149. 30 26 5 29 25 4 287984.2208 -0.0253 0.0500 ! 150. 23 18 6 22 17 5 211236.4096 -0.0278 0.0500 151. 30 25 6 29 24 5 283305.8349 0.0649 0.0500 ! 152. 20 14 7 19 13 6 175594.2852 0.0645 0.0500 153. 22 16 7 21 15 6 196222.6369 -0.0478 0.0500 154. 23 17 7 22 16 6 206530.7808 0.0022 0.0500 155. 31 25 7 30 24 6 288912.7145 0.0287 0.0500 ! 156. 24 17 8 23 16 7 212113.4361 -0.0359 0.0500 157. 26 19 8 25 18 7 232729.5320 -0.0715 0.0500 158. 31 24 8 30 23 7 284221.6370 0.1405 0.0500 159. 34 27 8 33 26 7 315092.4931 -0.0910 0.0500 ! 160. 21 13 9 20 12 8 176315.4512 -0.0184 0.0500 161. 21 13 8 20 12 9 176326.0641 0.0288 0.0500 162. 21 12 10 20 11 9 171276.6909 -0.0193 0.0500 163. 21 12 9 20 11 10 171423.8192 0.0028 0.0500 164. 23 14 10 22 13 9 192169.1426 -0.0264 0.0500 165.B 24 16 9 23 15 8 207355.9412 B 0.0174 0.0500 1.2E-04 207355.8784 166.B 24 16 8 23 15 9 207355.9412 B 0.0174 0.0500 1.2E-04 207355.9692 167.B 25 16 10 24 15 9 212888.5954 B 0.0291 0.0500 1.3E-04 212888.3793 168.B 25 16 9 24 15 10 212888.5954 B 0.0291 0.0500 1.3E-04 212888.7534 169. 27 18 10 26 17 9 233551.8242 0.0335 0.0500 170. 32 23 10 31 22 9 285100.0330 0.1130 0.0500 ! 171. 22 12 10 21 11 11 176892.4304 0.0109 0.0500 172. 25 15 10 24 14 11 208022.3618 -0.0608 0.0500 173. 25 15 11 24 14 10 208015.9944 -0.0138 0.0500 174. 22 12 11 21 11 10 176467.5963 -0.0481 0.0500 ! 175. 24 13 12 23 12 11 192342.1727 -0.0196 0.0500 176. 25 14 12 24 13 11 202966.8896 -0.0409 0.0500 177. 26 15 12 25 14 11 213443.3167 0.0415 0.0500 178. 36 25 12 35 24 11 316835.2005 0.0485 0.0500 179. 22 11 11 21 10 12 172857.9103 -0.0706 0.0500 180. 24 13 11 23 12 12 192665.2469 0.0912 0.0500 181. 25 14 11 24 13 12 203052.3515 0.0818 0.0500 182. 26 15 11 25 14 12 213464.4210 0.0837 0.0500 ! 183. 23 11 13 22 10 12 172276.9015 0.0320 0.0500 184. 24 12 13 23 11 12 185593.8305 0.0434 0.0500 185. 26 14 13 25 13 12 208201.3861 0.0248 0.0500 ! 186. 25 12 13 24 11 14 194806.5089 0.0047 0.0500 187. 26 13 13 25 12 14 203827.1851 0.0018 0.0500 188. 27 14 13 26 13 14 213859.0657 -0.0435 0.0500 189. 29 16 13 28 15 14 234673.4499 0.0087 0.0500 190. 27 14 14 26 13 13 213213.3556 0.0126 0.0500 191. 29 16 14 28 15 13 234625.4836 -0.0033 0.0500 ! 192. 27 13 15 26 12 14 205319.3649 -0.0732 0.0500 ! 193. 30 15 16 29 14 15 233837.0616 0.0068 0.0500 194. 35 20 16 34 19 15 287152.8243 -0.0541 0.0500 195. 30 15 15 29 14 16 235038.4106 0.0552 0.0500 196. 35 20 15 34 19 16 287154.3829 -0.0450 0.0500 ! 197. 30 11 20 29 10 19 175086.8493 0.0512 0.0500 198. 31 11 20 30 12 19 175753.0440 -0.0694 0.0500 199. 32 9 23 31 10 22 177339.9910 0.0044 0.0500 200. 33 10 23 32 11 22 185477.6340 -0.1134 0.0500 201. 34 12 23 33 11 22 194951.7619 -0.0643 0.0500 202. 34 12 22 33 13 21 194034.9925 -0.0284 0.0500 203. 35 11 25 34 10 24 194458.7921 -0.1188 0.0500 204. 36 11 25 35 12 24 202565.6345 -0.0390 0.0500 205. 37 11 26 36 12 25 207002.6600 0.0017 0.0500 206. 37 12 26 36 11 25 207142.6461 -0.0447 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.056815 195 Distinct lines in fit Sigma.w = 1.136304 180 Degrees of freedom A /MHz 5152.9699(16) LJK /mHz 0.0 B /MHz 3275.3731(17) LKKJ/mHz 0.0 C /MHz 2248.57910(75) LK /mHz 0.0 DJ /kHz 1.5645(11) lJ /mHz 0.0 DJK /kHz -2.5687(41) lJK /mHz 0.0 DK /kHz 2.6123(34) lKJ /mHz 0.0 dJ /kHz 0.39125(57) lK /mHz 0.0 dK /kHz 5.2951(34) PJ /microHz 0.0 HJ / Hz -0.00594(48) PJJK /microHz 0.0 HJK / Hz -0.0248(16) PJK /microHz 0.0 HKJ / Hz 0.1288(45) PKJ /microHz 0.0 HK / Hz -0.0944(40) PKKJ /microHz 0.0 hJ / Hz -0.00452(24) PK /microHz 0.0 hJK / Hz -0.0194(15) pJ /microHz 0.0 hK / Hz -0.1787(53) 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 0.2262 1.0000 C -0.1063 0.0529 1.0000 DJ 0.0719 0.9498 0.1318 1.0000 DJK 0.4098 -0.6509 0.1436 -0.7767 1.0000 DK 0.3906 0.6200 -0.3573 0.6270 -0.6016 1.0000 dJ 0.0859 0.9417 -0.0703 0.9756 -0.8104 0.6983 1.0000 dK 0.3834 0.8463 -0.2338 0.8225 -0.5381 0.6703 0.8522 1.0000 HJ -0.0121 0.8577 0.0488 0.9645 -0.8463 0.6698 0.9631 0.7718 HJK 0.5246 -0.2038 -0.0511 -0.3228 0.6657 -0.3074 -0.3300 0.0842 HKJ 0.0201 -0.5142 0.1604 -0.5912 0.5262 -0.3400 -0.6188 -0.6796 HK 0.1560 0.6232 -0.2357 0.6924 -0.6307 0.6762 0.7386 0.7588 hJ -0.0117 0.8510 -0.0008 0.9547 -0.8535 0.6850 0.9666 0.7729 hJK 0.2926 0.8456 -0.0695 0.8838 -0.5819 0.6066 0.8934 0.9403 hK 0.2017 0.7071 -0.1548 0.7878 -0.6402 0.6764 0.8156 0.8630 HJ HJK HKJ HK hJ hJK hK HJ 1.0000 HJK -0.4257 1.0000 HKJ -0.6113 -0.2450 1.0000 HK 0.7336 0.0651 -0.9107 1.0000 hJ 0.9980 -0.4275 -0.6192 0.7456 1.0000 hJK 0.8625 0.0661 -0.7863 0.8348 0.8608 1.0000 hK 0.8369 -0.0303 -0.7784 0.8574 0.8441 0.8910 1.0000 Mean value of |C.ij|, i.ne.j = 0.5535 Mean value of C.ij, i.ne.j = 0.2302 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 6 <0.05 ****** 9 <0.10 ********* 3 <0.15 *** 3 <0.20 *** 6 <0.25 ****** 1 <0.30 * 4 <0.35 **** 3 <0.40 *** 3 <0.45 *** 0 <0.50 4 <0.55 **** 2 <0.60 ** 10 <0.65 ********** 10 <0.70 ********** 4 <0.75 **** 7 <0.80 ******* 9 <0.85 ********* 11 <0.90 *********** 4 <0.95 **** 6 <1.00 ****** _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj > 0.500 135. 31 31 1 30 30 0 316958.6509 0.0209 0.5729 96. 40 20 21 39 20 20 232552.8247 0.0178 0.5122 mean of all values = 0.0745 WORST FITTING LINES (line number=(o-c)/error): 115= 3.6 116= 3.5 126= 3.4 122= 3.1 158= 2.8 22= 2.7 128= 2.6 _______________________________________________________________________________