ASFIT version 29.V.2015 _______________________________________________________________________________ CD2I2 V=4 _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-S, representation-I.r : A = 16904.8804044554563006386 +- 0.0137841510830053089 B = 618.6080623435574352698 +- 0.0004509219545687372 C = 600.6867241647368018675 +- 0.0005952055994019553 DJ = 0.0000660319182568775 +- 0.0000000233344095477 DJK = -0.0043402498516055170 +- 0.0000012899049455404 DK = 0.1793972374140273829 +- 0.0001403225930785874 d1 = -0.0000033500000000000 d2 = -0.0000000520000000000 HJ = 0.0000000000124555905 +- 0.0000000000012402654 HJK = -0.0000000008570258802 +- 0.0000000001235198181 HKJ = -0.0000001390099351325 +- 0.0000000086691331223 HK = 0.0000065570956344215 +- 0.0000004279074211289 h1 = 0.0000000000016754279 +- 0.0000000000005687526 Deviation of fit = 0.046611 Weighted deviation of fit = 0.495864 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ 1. 58 9 49 58 8 50 276805.4860 0.0400 0.1000 /bQ 2. 59 9 50 59 8 51 276812.4130 0.0044 0.1000 3. 60 9 51 60 8 52 276819.4320 0.0016 0.1000 4. 61 9 52 61 8 53 276826.5500 0.0413 0.1000 5. 62 9 53 62 8 54 276833.6580 0.0177 0.1000 6. 63 9 54 63 8 55 276840.8400 0.0178 0.1000 7. 64 9 55 64 8 56 276848.0620 0.0105 0.1000 8. 65 9 56 65 8 57 276855.3180 -0.0070 0.1000 9. 66 9 57 66 8 58 276862.6330 -0.0065 0.1000 10. 67 9 58 67 8 59 276869.9950 0.0031 0.1000 11. 68 9 59 68 8 60 276877.3880 0.0092 0.1000 12. 69 9 60 69 8 61 276884.7980 0.0009 0.1000 13. 70 9 61 70 8 62 276892.2600 0.0167 0.1000 14. 71 9 62 71 8 63 276899.7220 0.0079 0.1000 15. 72 9 63 72 8 64 276907.2130 0.0070 0.1000 16. 73 9 64 73 8 65 276914.7180 0.0024 0.1000 17. 74 9 65 74 8 66 276922.2500 0.0107 0.1000 18. 75 9 66 75 8 67 276929.7760 0.0024 0.1000 19. 76 9 67 76 8 68 276937.3410 0.0261 0.1000 20. 77 9 68 77 8 69 276944.8970 0.0374 0.1000 21. 78 9 69 78 8 70 276952.4200 0.0162 0.1000 22. 79 9 70 79 8 71 276959.9160 -0.0280 0.1000 23. 80 9 71 80 8 72 276967.4930 0.0168 0.1000 24. 81 9 72 81 8 73 276975.0300 0.0333 0.1000 25. 82 9 73 82 8 74 276982.5240 0.0223 0.1000 26. 83 9 74 83 8 75 276989.9580 -0.0290 0.1000 27. 84 9 75 84 8 76 276997.3400 -0.1089 0.1000 28. 85 9 76 85 8 77 277004.7900 -0.0934 0.1000 29. 57 10 47 57 9 48 309250.3440 0.0092 0.1000 /bQ 30. 58 10 48 58 9 49 309258.6880 -0.0015 0.1000 31. 59 10 49 59 9 50 309267.1520 0.0044 0.1000 32. 60 10 50 60 9 51 309275.7590 0.0517 0.1000 33. 61 10 51 61 9 52 309284.3800 0.0137 0.1000 34. 62 10 52 62 9 53 309293.1180 -0.0045 0.1000 35. 63 10 53 63 9 54 309301.9660 -0.0079 0.1000 36. 64 10 54 64 9 55 309310.8920 -0.0261 0.1000 37. 65 10 55 65 9 56 309319.9660 0.0130 0.1000 38. 66 10 56 66 9 57 309329.0980 0.0217 0.1000 39. 67 10 57 67 9 58 309338.2730 -0.0128 0.1000 40. 68 10 58 68 9 59 309347.5590 -0.0201 0.1000 41. 69 10 59 69 9 60 309356.9450 -0.0089 0.1000 42. 70 10 60 70 9 61 309366.4020 -0.0058 0.1000 43. 71 10 61 71 9 62 309375.9400 0.0016 0.1000 44. 72 10 62 72 9 63 309385.5190 -0.0242 0.1000 45. 73 10 63 73 9 64 309395.2000 -0.0198 0.1000 46. 74 10 64 74 9 65 309404.9800 0.0143 0.1000 47. 75 10 65 75 9 66 309414.7390 -0.0393 0.1000 48. 76 10 66 76 9 67 309424.6010 -0.0540 0.1000 49. 77 10 67 77 9 68 309434.5540 -0.0393 0.1000 50. 78 10 68 78 9 69 309444.5850 -0.0055 0.1000 51. 79 10 69 79 9 70 309454.6190 -0.0250 0.1000 52. 80 10 70 80 9 71 309464.7350 -0.0161 0.1000 53. 81 10 71 81 9 72 309474.8720 -0.0369 0.1000 54. 82 10 72 82 9 73 309485.1050 -0.0099 0.1000 55. 83 10 73 83 9 74 309495.3900 0.0239 0.1000 56. 84 10 74 84 9 75 309505.6880 0.0282 0.1000 57. 85 10 75 85 9 76 309515.9210 -0.0721 0.1000 58. 86 10 76 86 9 77 309526.4200 0.0568 0.1000 59. 87 10 77 87 9 78 309536.7930 0.0259 0.1000 60. 88 10 78 88 9 79 309547.2880 0.0861 0.1000 61. 89 10 79 89 9 80 309557.7150 0.0504 0.1000 62. 90 10 80 90 9 81 309568.1800 0.0278 0.1000 63. 91 10 81 91 9 82 309578.7050 0.0433 0.1000 64. 92 10 82 92 9 83 309589.2700 0.0799 0.1000 65. 93 10 83 93 9 84 309599.6900 -0.0441 0.1000 66. 94 10 84 94 9 85 309610.3100 0.0192 0.1000 67. 95 10 85 95 9 86 309620.7800 -0.0770 0.1000 68. 96 10 86 96 9 87 309631.4300 0.0006 0.1000 69. 140 0 140 139 1 139 167945.4260 -0.0281 0.0500 /bR SINGL 70. 141 0 141 140 1 140 169139.5440 -0.0252 0.0500 71. 155 0 155 154 1 154 185806.1320 -0.0229 0.0500 72. 156 0 156 155 1 155 186993.4160 -0.0105 0.0500 73. 157 0 157 156 1 156 188180.3100 -0.0084 0.0500 74. 168 0 168 167 1 167 201212.8030 0.0539 0.0500 75. 169 0 169 168 1 168 202395.5670 0.0544 0.0500 76. 170 0 170 169 1 169 203577.9640 0.0055 0.1000 77. 174 0 174 173 1 173 208304.6570 0.0378 0.1000 78. 191 0 191 190 1 190 228339.4340 -0.0145 0.0500 79. 140 1 140 139 0 139 168211.3910 0.0392 0.1000 / bR DBLE 80. 141 1 141 140 0 140 169391.7450 -0.0039 0.1000 81. 155 1 155 154 0 154 185925.6400 0.0714 0.1000 82. 156 1 156 155 0 155 187106.6060 0.0167 0.1000 83. 157 1 157 156 0 156 188287.5600 0.0070 0.1000 84. 168 1 168 167 0 167 201271.7870 -0.1453 0.1000 85. 170 1 170 169 0 169 203631.0130 -0.0438 0.1000 86. 191 1 191 190 0 190 228356.3180 -0.0354 0.1000 87. 167 2 166 166 1 165 202156.5370 -0.0322 0.1000 / S1 88. 168 2 167 167 1 166 203291.5810 0.0311 0.1000 89. 55 9 46 56 8 49 208512.6610 -0.1692 0.1000 / bP 90. 60 9 52 61 8 53 202459.7810 0.1412 0.1000 91. 61 9 53 62 8 54 201249.3690 -0.0556 0.1000 92. 109 11 99 110 10 100 208402.3630 -0.0108 0.1000 / bP 93. 113 11 103 114 10 104 203614.6100 -0.0602 0.1000 94. 114 11 104 115 10 105 202418.2690 0.0666 0.1000 95. 115 11 105 116 10 106 201221.9060 -0.0092 0.1000 96. 59 12 48 60 11 49 300876.8230 0.0166 0.1000 / bP 97. 60 12 49 61 11 50 299670.2820 -0.0136 0.1000 ------------------------------------------------------------------------------------------------------ Sigma = 0.046611 97 Distinct lines in fit Sigma.w = 0.495864 86 Degrees of freedom A /MHz 16904.880(13) LJK /mHz 0.0 B /MHz 618.60806(45) LKKJ/mHz 0.0 C /MHz 600.68672(59) LK /mHz 0.0 DJ /kHz 0.066031(23) l1 /mHz 0.0 DJK /kHz -4.3402(12) l2 /mHz 0.0 DK /kHz 179.39(14) l3 /mHz 0.0 d1 /kHz -0.00335 l4 /mHz 0.0 d2 /kHz -0.000052 PJ /microHz 0.0 HJ / Hz 0.0000124(12) PJJK /microHz 0.0 HJK / Hz -0.00085(12) PJK /microHz 0.0 HKJ / Hz -0.1390(86) PKJ /microHz 0.0 HK / Hz 6.55(42) PKKJ /microHz 0.0 h1 / Hz 0.00000167(56) PK /microHz 0.0 h2 / Hz 0.0 p1 /microHz 0.0 h3 / Hz 0.0 p2 /microHz 0.0 LJ /mHz 0.0 p3 /microHz 0.0 LJJK/mHz 0.0 p4 /microHz 0.0 p5 /microHz 0.0 CORRELATION COEFFICIENTS, C.ij: A B C DJ DJK DK HJ HJK A 1.0000 B 0.1253 1.0000 C 0.5885 -0.1811 1.0000 DJ 0.5617 -0.2262 0.9913 1.0000 DJK 0.4718 -0.0898 0.6636 0.6757 1.0000 DK 0.9583 0.1036 0.4933 0.4601 0.2237 1.0000 HJ 0.4000 -0.5827 0.8607 0.8970 0.6590 0.2994 1.0000 HJK -0.2342 0.2495 -0.1403 -0.0984 0.3347 -0.4226 -0.0465 1.0000 HKJ 0.6052 -0.3273 0.6560 0.6283 0.4444 0.6002 0.5798 -0.6896 HK 0.9059 0.2279 0.3896 0.3577 0.1071 0.9672 0.1765 -0.3006 h1 0.3433 -0.6584 0.7962 0.8363 0.6349 0.2454 0.9922 -0.0273 HKJ HK h1 HKJ 1.0000 HK 0.3961 1.0000 h1 0.5458 0.1215 1.0000 Mean value of |C.ij|, i.ne.j = 0.4654 Mean value of C.ij, i.ne.j = 0.3191 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 2 <0.05 ** 2 <0.10 ** 5 <0.15 ***** 2 <0.20 ** 6 <0.25 ****** 1 <0.30 * 4 <0.35 **** 3 <0.40 *** 3 <0.45 *** 3 <0.50 *** 1 <0.55 * 4 <0.60 **** 4 <0.65 **** 6 <0.70 ****** 0 <0.75 1 <0.80 * 1 <0.85 * 2 <0.90 ** 1 <0.95 * 4 <1.00 **** _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj > 0.500 78. 191 0 191 190 1 190 228339.4340 -0.0145 0.7613 96. 59 12 48 60 11 49 300876.8230 0.0166 0.5027 mean of all values = 0.1134 WORST FITTING LINES (line number=(o-c)/error): 89= -1.7 84= -1.5 90= 1.4 27= -1.1 75= 1.1 74= 1.1 28= -0.9 _______________________________________________________________________________