ASFIT version 29.V.2015 _______________________________________________________________________________ Lactic acid, v_30 = 4 _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 5140.8511765338389523095 +- 0.0025507232544654127 B = 3240.3051506017941392201 +- 0.0031105606870052644 C = 2267.7837766393408855947 +- 0.0006520346132114517 DJ = 0.0015117199643562202 +- 0.0000013402785351905 DJK = -0.0027151864386380205 +- 0.0000059844960795878 DK = 0.0027393964900764216 +- 0.0000046858196208926 dJ = 0.0003979063073834016 +- 0.0000006302775149300 dK = 0.0050453316598963634 +- 0.0000029522138942937 HJ = -0.0000000051414788497 +- 0.0000000003540782114 HJK = -0.0000000268607862200 +- 0.0000000024120323315 HKJ = 0.0000001258790980712 +- 0.0000000062138494723 HK = -0.0000001001521698566 +- 0.0000000046597014951 hJ = -0.0000000037787207161 +- 0.0000000001758742716 hJK = -0.0000000263943112542 +- 0.0000000012611866307 hK = -0.0000001715869829726 +- 0.0000000045163542447 Deviation of fit = 0.069982 Weighted deviation of fit = 1.399646 ------------------------------------------------------------------------------------------------------ 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 173876.2090 -0.0562 0.0500 2. 39 0 39 38 0 38 178399.6823 -0.0449 0.0500 3. 43 0 43 42 0 42 196486.9221 -0.0847 0.0500 4. 45 0 45 44 0 44 205526.5470 0.0628 0.0500 5. 46 0 46 45 0 45 210045.0950 -0.0325 0.0500 6. 47 0 47 46 0 46 214562.9960 -0.0240 0.0500 7. 48 0 48 47 0 47 219080.0906 -0.0555 0.0500 8. 51 0 51 50 0 50 232626.7338 -0.0399 0.0500 ! 9. 37 1 36 36 1 35 172710.3120 0.0086 0.0500 10. 38 1 37 37 1 36 177235.1740 -0.0073 0.0500 11. 42 1 41 41 1 40 195328.5364 -0.0180 0.0500 12. 44 1 43 43 1 42 204371.3220 -0.0064 0.0500 13. 45 1 44 44 1 43 208891.8170 0.1364 0.0500 14. 46 1 45 45 1 44 213411.3078 -0.0139 0.0500 15. 62 1 61 61 1 60 285616.3927 0.1490 0.0500 16. 68 1 67 67 1 66 312632.3654 -0.1269 0.0500 ! 17. 36 2 34 35 2 33 171541.8973 0.0623 0.0500 18. 37 2 35 36 2 34 176067.8384 0.0232 0.0500 19. 39 2 37 38 2 36 185118.0648 -0.0787 0.0500 20. 41 2 39 40 2 38 194166.1768 0.0064 0.0500 21. 43 2 41 42 2 40 203211.6950 -0.0564 0.0500 22. 50 2 48 49 2 47 234850.0410 0.0071 0.0500 23. 61 2 59 60 2 58 284489.9012 0.0722 0.0500 24. 62 2 60 61 2 59 288997.3112 0.0606 0.0500 ! 25. 36 3 33 35 3 32 174901.0523 0.0505 0.0500 26. 40 3 37 39 3 36 193002.5159 0.0508 0.0500 27. 43 3 40 42 3 39 206573.0083 -0.0292 0.0500 28. 44 3 41 43 3 40 211095.2660 -0.1266 0.0500 29. 60 3 57 59 3 56 283356.8200 0.0817 0.0500 30. 67 3 64 66 3 63 314903.3987 0.0813 0.0500 ! 31. 36 4 32 35 4 31 178265.9258 0.0573 0.0500 32. 40 4 36 39 4 35 196365.7853 0.0387 0.0500 33. 42 4 38 41 4 37 205413.2340 0.0040 0.0500 34. 43 4 39 42 4 38 209936.2470 0.0013 0.0500 35. 44 4 40 43 4 39 214458.6450 -0.0955 0.0500 36. 60 4 56 59 4 55 286729.5912 -0.0143 0.0500 ! 37. 34 5 29 33 5 28 172594.0210 0.0054 0.0500 38. 35 5 30 34 5 29 177117.7170 0.0769 0.0500 39. 39 5 34 38 5 33 195212.4509 0.0367 0.0500 40. 41 5 36 40 5 35 204258.9330 0.0440 0.0500 41. 42 5 37 41 5 36 208781.7140 0.0220 0.0500 42. 43 5 38 42 5 37 213304.1328 -0.0106 0.0500 43. 59 5 54 58 5 53 285589.2404 0.0188 0.0500 44. 65 5 60 64 5 59 312648.0550 -0.0200 0.0500 45. 66 5 61 65 5 60 317154.8314 0.0166 0.0500 ! 46. 33 6 27 32 6 26 171478.5324 0.0434 0.0500 47. 34 6 28 33 6 27 175996.2800 0.0247 0.0500 48. 36 6 30 35 6 29 185034.6778 0.0281 0.0500 49. 38 6 32 37 6 31 194075.3490 -0.0740 0.0500 50. 40 6 34 39 6 33 203117.3760 0.0486 0.0500 51. 41 6 35 40 6 34 207638.4377 0.0233 0.0500 52. 42 6 36 41 6 35 212159.5190 0.0506 0.0500 53. 58 6 52 57 6 51 284447.1670 -0.0856 0.0500 54. 59 6 53 58 6 52 288960.2492 -0.0521 0.0500 ! 55.B 33 7 26 32 7 25 174927.4432 B 0.0370 0.0500 1.0E+00 174927.5181 56.B 33 8 26 32 8 25 174927.4432 B 0.0370 0.0500 1.0E+00 174927.2941 57. 37 7 30 36 7 29 192969.7929 0.1089 0.0500 58. 40 7 33 39 7 32 206517.0738 0.0334 0.0500 59. 41 7 34 40 7 33 211034.3470 0.0386 0.0500 60. 46 7 39 45 7 38 233624.6820 -0.0630 0.0500 61. 64 7 57 63 7 56 314887.7377 -0.0067 0.0500 ! 62. 37 8 29 36 8 28 196423.7441 0.0007 0.0500 63. 39 8 31 38 8 30 205435.4110 -0.0102 0.0500 64. 45 8 37 44 8 36 232507.7845 -0.0497 0.0500 ! 65. 39 9 30 38 9 29 208917.7040 -0.0786 0.0500 66. 40 9 31 39 9 30 213413.7467 0.0005 0.0500 67. 63 9 54 62 9 53 317133.4484 -0.1174 0.0500 ! ! resolved quartets (bR+aR+aR+bR) ! 68. 32 8 24 31 9 23 173955.1009 0.1301 0.0500 69.? 32 9 24 31 9 23 173960.5417 0.1911 0.0500 >3*Err 70. 32 8 24 31 8 23 173968.5286 0.1374 0.0500 71. 32 9 24 31 8 23 173973.8929 0.1218 0.0500 ! 72. 33 9 25 32 9 24 178442.1820 -0.0849 0.0500 73. 33 8 25 32 8 24 178445.5007 -0.0290 0.0500 74. 33 9 25 32 8 24 178447.5388 -0.1080 0.0500 ! 75. 31 10 22 30 10 21 173149.8988 -0.0711 0.0500 76. 31 9 22 30 9 21 173334.5380 0.0080 0.0500 77. 31 10 22 30 9 21 173482.1523 -0.0854 0.0500 ! 78. 32 9 23 31 10 22 177540.9239 -0.0117 0.0500 79. 32 10 23 31 10 22 177604.7105 -0.0382 0.0500 80. 32 9 23 31 9 22 177688.5515 -0.0918 0.0500 81. 32 10 23 31 9 22 177752.4377 -0.0187 0.0500 ! 82. 36 9 27 35 10 26 195455.6034 -0.0248 0.0500 83. 36 10 27 35 10 26 195457.3982 -0.0119 0.0500 84. 36 9 27 35 9 26 195460.0549 -0.0580 0.0500 85. 36 10 27 35 9 26 195461.9138 0.0189 0.0500 ! 86.B 38 9 29 37 10 28 204425.4322 B -0.0407 0.0500 1.2E-04 204425.3457 87.B 38 10 29 37 10 28 204425.4322 B -0.0407 0.0500 1.1E-04 204425.6143 88.B 38 9 29 37 9 28 204426.1839 B 0.0000 0.0500 1.1E-04 204426.0426 89.B 38 10 29 37 9 28 204426.1839 B 0.0000 0.0500 1.2E-04 204426.3111 ! 90. 37 10 27 36 11 26 203538.2471 -0.0332 0.0500 91. 37 10 27 36 10 26 203560.0731 -0.0589 0.0500 92. 37 11 27 36 10 26 203569.1616 -0.0411 0.0500 ! 93. 38 11 28 37 10 27 208014.6230 0.0890 0.0500 94. 38 11 28 37 11 27 208005.4493 -0.0142 0.0500 95. 38 10 28 37 11 27 208001.7428 -0.0240 0.0500 ! 96. 39 10 29 38 11 28 212470.6874 -0.0063 0.0500 97. 39 11 29 38 11 28 212472.1858 0.0105 0.0500 ! 98. 36 12 25 35 11 24 203322.6124 0.0909 0.0500 ! 99.? 38 11 27 37 12 26 211663.6581 -0.1857 0.0500 >3*Err 100. 38 12 27 37 12 26 211705.1507 -0.1052 0.0500 101.? 38 11 27 37 11 26 211758.8874 -0.1721 0.0500 >3*Err 102. 38 12 27 37 11 26 211800.4055 -0.0662 0.0500 ! 103. 43 11 32 42 12 31 233952.6532 0.0949 0.0500 104. 43 12 32 42 12 31 233953.1654 0.1215 0.0500 105. 43 11 32 42 11 31 233953.8392 0.0609 0.0500 106. 43 12 32 42 11 31 233954.3671 0.1033 0.0500 ! 107. 42 12 30 41 13 29 233155.0130 0.0087 0.0500 108. 42 13 30 41 13 29 233169.1427 -0.0064 0.0500 109. 42 12 30 41 12 29 233188.1496 0.0590 0.0500 ! 110. 51 15 36 50 16 35 284233.3750 -0.0389 0.0500 111. 51 16 36 50 16 35 284240.5835 0.0052 0.0500 112. 51 16 36 50 15 35 284257.2086 0.0580 0.0500 ! ! bR ! 113. 17 17 1 16 16 0 172422.4430 0.0428 0.0500 114. 18 18 1 17 17 0 182698.5350 0.0191 0.0500 115. 19 19 1 18 18 0 192974.0019 0.0365 0.0500 116. 20 20 1 19 19 0 203248.7230 0.0116 0.0500 117. 21 21 1 20 20 0 213522.6900 -0.0267 0.0500 118. 23 23 1 22 22 0 234068.3480 -0.0069 0.0500 119. 28 28 1 27 27 0 285416.8297 -0.0149 0.0500 ! 120. 18 17 2 17 16 1 178025.1681 0.0413 0.0500 121. 21 20 2 20 19 1 208849.9950 0.0233 0.0500 122. 22 21 2 21 20 1 219123.3924 -0.0102 0.0500 ! 123. 18 16 3 17 15 2 173349.1990 0.0565 0.0500 124. 20 18 3 19 17 2 193900.7703 -0.0215 0.0500 125. 21 19 3 20 18 2 204175.3950 -0.0295 0.0500 126. 22 20 3 21 19 2 214449.1680 -0.0677 0.0500 127. 24 22 3 23 21 2 234994.2520 -0.0359 0.0500 128. 29 27 3 28 26 2 286340.4386 -0.0238 0.0500 129. 32 30 3 31 29 2 317135.5282 0.0285 0.0500 ! 130. 22 19 4 21 18 3 209771.7310 -0.0703 0.0500 ! 131. 19 15 5 18 14 4 174255.3920 -0.0282 0.0500 132. 21 17 5 20 16 4 194812.1560 -0.0248 0.0500 133. 22 18 5 21 17 4 205088.5191 0.0144 0.0500 134.? 30 26 5 29 25 4 287257.5921 0.1796 0.0500 >3*Err 135. 33 29 5 32 28 4 318051.7138 0.0262 0.0500 ! 136. 23 18 6 22 17 5 210673.1970 0.0736 0.0500 137. 30 25 6 29 24 5 282577.7183 -0.0139 0.0500 138. 33 28 6 32 27 5 313374.3525 -0.1114 0.0500 ! 139.B 20 14 7 19 13 6 175107.3671 B -0.0267 0.0500 8.0E-05 175107.3625 140.B 20 14 6 19 13 7 175107.3671 B -0.0267 0.0500 8.0E-05 175107.4251 141. 21 15 7 20 14 6 185398.3700 0.0079 0.0500 142. 23 17 7 22 16 6 205968.5540 0.0343 0.0500 143. 31 25 7 30 24 6 288160.6209 -0.0651 0.0500 ! 144. 24 17 8 23 16 7 211529.7760 0.0405 0.0500 145. 26 19 8 25 18 7 232096.3607 -0.0549 0.0500 146. 31 24 8 30 23 7 283469.3938 0.0146 0.0500 ! 147. 21 13 9 20 12 8 175828.7816 -0.0301 0.0500 148. 21 13 8 20 12 9 175834.4956 0.0011 0.0500 149.B 23 15 9 22 14 8 196474.6852 B -0.0168 0.0500 9.9E-05 196474.5905 150.B 23 15 8 22 14 9 196474.6852 B -0.0168 0.0500 9.9E-05 196474.8133 151.B 24 16 9 23 15 8 206779.1026 B -0.0307 0.0500 1.1E-04 206779.1127 152.B 24 16 8 23 15 9 206779.1026 B -0.0307 0.0500 1.1E-04 206779.1540 153. 32 24 9 31 23 8 289039.5356 0.0025 0.0500 ! 154.B 25 16 10 24 15 9 212296.2341 B -0.0307 0.0500 1.2E-04 212296.1793 155.B 25 16 9 24 15 10 212296.2341 B -0.0307 0.0500 1.2E-04 212296.3504 156. 32 23 10 31 22 9 284327.4360 0.0034 0.0500 157. 35 26 10 34 25 9 315142.7434 -0.0559 0.0500 ! 158. 22 12 11 21 11 10 176119.6216 0.0785 0.0500 159. 25 15 11 24 14 10 207446.6439 0.0031 0.0500 160. 25 15 10 24 14 11 207449.7261 -0.0402 0.0500 ! 161. 24 13 11 23 12 12 192119.5136 -0.0080 0.0500 162. 26 15 12 25 14 11 212875.5876 -0.0110 0.0500 163. 26 15 11 25 14 12 212885.9296 -0.0242 0.0500 164. 28 17 12 27 16 11 233591.7302 -0.0140 0.0500 165. 28 17 11 27 16 12 233592.2229 0.0015 0.0500 166. 33 22 12 32 21 11 285129.4861 0.1357 0.0500 ! 167. 26 14 13 25 13 12 207748.0305 -0.0219 0.0500 ! 168. 27 14 14 26 13 13 212889.6168 0.1252 0.0500 169. 27 14 13 26 13 14 213236.5145 -0.0488 0.0500 170. 29 16 14 28 15 13 234035.0078 0.0069 0.0500 171. 29 16 13 28 15 14 234057.6511 -0.0386 0.0500 172. 37 24 14 36 23 13 316744.3167 0.1370 0.0500 ! 173. 38 23 16 37 22 15 317414.9174 -0.1245 0.0500 ! 174.B 38 22 17 37 21 16 312522.8120 B -0.0059 0.0500 2.1E-04 312522.7733 175.B 38 22 16 37 21 17 312522.8120 B -0.0059 0.0500 2.1E-04 312522.8625 ! ! bQ ! 176. 57 4 53 57 3 54 176850.1297 0.0676 0.0500 177. 65 4 61 65 3 62 203844.8449 -0.0380 0.0500 178. 67 4 63 67 3 64 210603.7187 -0.0390 0.0500 ! 179. 57 5 52 57 4 53 172724.0566 -0.0463 0.0500 180. 58 5 53 58 4 54 176094.2633 -0.0573 0.0500 181. 64 5 59 64 4 60 196330.2830 -0.1062 0.0500 182. 67 5 62 67 4 63 206459.5451 -0.0647 0.0500 183. 68 5 63 68 4 64 209837.9503 0.0503 0.0500 184. 69 5 64 69 4 65 213217.2854 0.1023 0.0500 ! 185. 59 6 53 59 5 54 175295.8520 -0.0601 0.0500 186. 62 6 56 62 5 57 185411.7219 0.0021 0.0500 187. 68 6 62 68 5 63 205659.3310 0.0566 0.0500 188.? 69 6 63 69 5 64 209036.5969 0.1644 0.0500 >3*Err ! 189.? 59 7 52 59 6 53 171079.5654 0.1526 0.0500 >3*Err 190.? 69 7 62 69 6 63 204820.8670 -0.1703 0.0500 >3*Err ------------------------------------------------------------------------------------------------------ Sigma = 0.069982 182 Distinct lines in fit Sigma.w = 1.399646 167 Degrees of freedom A /MHz 5140.8511(25) LJK /mHz 0.0 B /MHz 3240.3051(31) LKKJ/mHz 0.0 C /MHz 2267.78377(65) LK /mHz 0.0 DJ /kHz 1.5117(13) lJ /mHz 0.0 DJK /kHz -2.7151(59) lJK /mHz 0.0 DK /kHz 2.7393(46) lKJ /mHz 0.0 dJ /kHz 0.39790(63) lK /mHz 0.0 dK /kHz 5.0453(29) PJ /microHz 0.0 HJ / Hz -0.00514(35) PJJK /microHz 0.0 HJK / Hz -0.0268(24) PJK /microHz 0.0 HKJ / Hz 0.1258(62) PKJ /microHz 0.0 HK / Hz -0.1001(46) PKKJ /microHz 0.0 hJ / Hz -0.00377(17) PK /microHz 0.0 hJK / Hz -0.0263(12) pJ /microHz 0.0 hK / Hz -0.1715(45) 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 -0.3740 1.0000 C -0.1779 0.3635 1.0000 DJ -0.4167 0.7604 0.3775 1.0000 DJK 0.6474 -0.3496 -0.1170 -0.7737 1.0000 DK 0.2308 -0.1068 -0.1286 0.3560 -0.5439 1.0000 dJ -0.4152 0.7665 0.1939 0.9785 -0.7781 0.3718 1.0000 dK 0.0873 0.4488 0.1625 0.7610 -0.3954 0.3521 0.7497 1.0000 HJ -0.4495 0.7961 0.2555 0.8090 -0.6164 0.1760 0.8172 0.4554 HJK 0.3596 0.0543 0.0711 -0.2183 0.5899 -0.4369 -0.2329 0.0945 HKJ 0.2855 -0.4748 -0.1553 -0.2951 0.0795 0.2800 -0.2995 -0.1651 HK -0.0588 0.3822 0.0637 0.2884 -0.1405 0.1138 0.3044 0.1665 hJ -0.4440 0.7931 0.1745 0.7722 -0.5907 0.1585 0.7998 0.4187 hJK -0.0615 0.6901 0.2252 0.6518 -0.1866 -0.0364 0.6507 0.7109 hK 0.0046 0.5716 0.1078 0.1464 0.2126 -0.3324 0.1663 0.0389 HJ HJK HKJ HK hJ hJK hK HJ 1.0000 HJK -0.3614 1.0000 HKJ -0.2685 -0.6482 1.0000 HK 0.2799 0.5231 -0.8847 1.0000 hJ 0.9946 -0.3587 -0.2730 0.2870 1.0000 hJK 0.5507 0.5158 -0.7610 0.6871 0.5375 1.0000 hK 0.6037 0.1057 -0.2768 0.2301 0.6336 0.4201 1.0000 Mean value of |C.ij|, i.ne.j = 0.3935 Mean value of C.ij, i.ne.j = 0.1344 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 3 <0.05 *** 8 <0.10 ******** 8 <0.15 ******** 11 <0.20 *********** 6 <0.25 ****** 11 <0.30 *********** 3 <0.35 *** 11 <0.40 *********** 8 <0.45 ******** 2 <0.50 ** 4 <0.55 **** 4 <0.60 **** 5 <0.65 ***** 4 <0.70 **** 2 <0.75 ** 10 <0.80 ********** 2 <0.85 ** 1 <0.90 * 0 <0.95 2 <1.00 ** _______________________________________________________________________________ There are no influential transitions with hjj > 0.500 mean of all values = 0.0822 WORST FITTING LINES (line number=(o-c)/error): 69= 3.8 99= -3.7 134= 3.6 101= -3.4 190= -3.4 188= 3.3 189= 3.1 _______________________________________________________________________________