ASFIT version 29.V.2015 _______________________________________________________________________________ CD2I2 V=1 _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-S, representation-I.r : A = 16737.0849187801723019220 +- 0.0054044366923781577 B = 619.2112861694126877410 +- 0.0002261587511320279 C = 601.4627676077269597954 +- 0.0002189023491886284 DJ = 0.0000668555795173315 +- 0.0000000096108955590 DJK = -0.0043335840427892180 +- 0.0000006383966417575 DK = 0.1697509382972039182 +- 0.0000526404498154441 d1 = -0.0000033764402238688 +- 0.0000000038158053094 d2 = -0.0000000468422591624 +- 0.0000000006770616539 HJ = 0.0000000000125079213 +- 0.0000000000001617524 HJK = -0.0000000004572395087 +- 0.0000000000415893082 HKJ = -0.0000001469815215033 +- 0.0000000031706470503 HK = 0.0000048382867471442 +- 0.0000001983306931581 h1 = 0.0000000000016706479 +- 0.0000000000000823378 Deviation of fit = 0.070841 Weighted deviation of fit = 0.716566 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ 1. 56 9 47 56 8 48 273950.6090 -0.0046 0.1000 /Q 9<-8 2. 57 9 48 57 8 49 273957.4580 0.0053 0.1000 3. 58 9 49 58 8 50 273964.3620 0.0044 0.1000 4. 59 9 50 59 8 51 273971.2920 -0.0334 0.1000 5. 60 9 51 60 8 52 273978.3730 0.0197 0.1000 6. 61 9 52 61 8 53 273985.4690 0.0305 0.1000 7. 62 9 53 62 8 54 273992.6110 0.0330 0.1000 8. 63 9 54 63 8 55 273999.8070 0.0383 0.1000 9. 64 9 55 64 8 56 274007.0570 0.0492 0.1000 10. 65 9 56 65 8 57 274014.3390 0.0470 0.1000 11. 66 9 57 66 8 58 274021.6560 0.0376 0.1000 12. 67 9 58 67 8 59 274029.0170 0.0333 0.1000 13. 68 9 59 68 8 60 274036.4270 0.0423 0.1000 14. 69 9 60 69 8 61 274043.8600 0.0418 0.1000 15. 70 9 61 70 8 62 274051.3230 0.0421 0.1000 16. 71 9 62 71 8 63 274058.8080 0.0386 0.1000 17. 72 9 63 72 8 64 274066.3390 0.0586 0.1000 18. 73 9 64 73 8 65 274073.8710 0.0606 0.1000 19. 74 9 65 74 8 66 274081.4100 0.0541 0.1000 20. 75 9 66 75 8 67 274088.9680 0.0545 0.1000 21. 76 9 67 76 8 68 274096.5190 0.0394 0.1000 22. 77 9 68 77 8 69 274104.0870 0.0364 0.1000 23. 78 9 69 78 8 70 274111.6720 0.0493 0.1000 24. 79 9 70 79 8 71 274119.2260 0.0336 0.1000 25. 80 9 71 80 8 72 274126.7710 0.0151 0.1000 26. 81 9 72 81 8 73 274134.2920 -0.0174 0.1000 27. 82 9 73 82 8 74 274141.8220 -0.0271 0.1000 28. 83 9 74 83 8 75 274149.2950 -0.0762 0.1000 29. 84 9 75 84 8 76 274156.7200 -0.1516 0.1000 30. 85 9 76 85 8 77 274164.1670 -0.1795 0.1000 31. 86 9 77 86 8 78 274171.6280 -0.1639 0.1000 32. 87 9 78 87 8 79 274179.0880 -0.1157 0.1000 33. 88 9 79 88 8 80 274186.5340 -0.0438 0.1000 34. 89 9 80 89 8 81 274193.7720 -0.1382 0.1000 35. 58 10 48 58 9 49 306089.5250 -0.0327 0.1000 /Q 10<-9 36. 59 10 49 59 9 50 306097.9880 -0.0269 0.1000 37. 60 10 50 60 9 51 306106.5370 -0.0371 0.1000 38. 61 10 51 61 9 52 306115.1850 -0.0483 0.1000 39. 62 10 52 62 9 53 306123.9650 -0.0254 0.1000 40. 63 10 53 63 9 54 306132.8340 -0.0092 0.1000 41. 64 10 54 64 9 55 306141.8130 0.0233 0.1000 42. 65 10 55 65 9 56 306150.8670 0.0395 0.1000 43. 66 10 56 66 9 57 306159.9850 0.0304 0.1000 44. 67 10 57 67 9 58 306169.1890 0.0204 0.1000 45. 68 10 58 68 9 59 306178.4550 -0.0123 0.1000 46. 69 10 59 69 9 60 306187.8240 -0.0243 0.1000 47. 70 10 60 70 9 61 306197.2890 -0.0204 0.1000 48. 71 10 61 71 9 62 306206.8830 0.0349 0.1000 49. 72 10 62 72 9 63 306216.4780 0.0160 0.1000 50. 73 10 63 73 9 64 306226.1590 0.0102 0.1000 51. 74 10 64 74 9 65 306235.9300 0.0242 0.1000 52. 75 10 65 75 9 66 306245.7380 0.0073 0.1000 53. 76 10 66 76 9 67 306255.6150 -0.0058 0.1000 54. 77 10 67 77 9 68 306265.5610 -0.0127 0.1000 55. 78 10 68 78 9 69 306275.5950 0.0083 0.1000 56. 79 10 69 79 9 70 306285.6790 0.0218 0.1000 57. 80 10 70 80 9 71 306295.7800 -0.0026 0.1000 58. 81 10 71 81 9 72 306305.9660 0.0058 0.1000 59. 82 10 72 82 9 73 306316.1960 0.0088 0.1000 60. 83 10 73 83 9 74 306326.4740 0.0131 0.1000 61. 84 10 74 84 9 75 306336.7980 0.0195 0.1000 62. 85 10 75 85 9 76 306347.1670 0.0297 0.1000 63. 86 10 76 86 9 77 306357.5620 0.0277 0.1000 64. 87 10 77 87 9 78 306367.9920 0.0252 0.1000 65. 88 10 78 88 9 79 306378.4270 -0.0048 0.1000 66. 89 10 79 89 9 80 306388.9250 -0.0014 0.1000 67. 90 10 80 90 9 81 306399.4200 -0.0277 0.1000 68. 91 10 81 91 9 82 306409.9700 -0.0226 0.1000 69. 92 10 82 92 9 83 306420.5100 -0.0482 0.1000 70. 93 10 83 93 9 84 306431.0700 -0.0714 0.1000 71. 94 10 84 94 9 85 306441.6800 -0.0591 0.1000 72. 95 10 85 95 9 86 306452.2120 -0.1363 0.1000 73. 96 10 86 96 9 87 306462.9580 -0.0077 0.1000 74. 97 10 87 97 9 88 306473.5400 -0.0483 0.1000 75. 98 10 88 98 9 89 306484.1970 -0.0159 0.1000 76. 99 10 89 99 9 90 306494.8520 0.0158 0.1000 77. 100 10 90 100 9 91 306505.5320 0.0770 0.1000 78. 101 10 91 101 9 92 306516.1090 0.0430 0.1000 79. 102 10 92 102 9 93 306526.6950 0.0291 0.1000 80. 103 10 93 103 9 94 306537.1730 -0.0784 0.1000 81. 140 0 140 139 1 139 168150.3660 -0.0378 0.0500 /SINGLET 82. 141 0 141 140 1 140 169345.7790 -0.0298 0.0500 83. 154 0 154 153 1 153 184841.5460 -0.0271 0.0500 84. 155 0 155 154 1 154 186030.5090 -0.0171 0.0500 85. 156 0 156 155 1 155 187219.0730 -0.0184 0.0500 86. 157 0 157 156 1 156 188407.2700 -0.0061 0.0500 87. 168 0 168 167 1 167 201453.8640 0.0268 0.0500 88. 169 0 169 168 1 168 202637.8930 0.0181 0.0500 89. 174 0 174 173 1 173 208553.3430 0.0239 0.0500 90. 191 0 191 190 1 190 228609.2280 0.0180 0.0500 91. 140 1 140 139 0 139 168413.2900 0.0976 0.1000 92. 141 1 141 140 0 140 169595.1570 0.1153 0.1000 93. 142 1 142 141 0 141 170777.1340 0.1010 0.1000 94. 154 1 154 153 0 153 184966.1350 0.0121 0.1000 95. 155 1 155 154 0 154 186148.6250 0.0620 0.1000 96. 156 1 156 155 0 155 187330.9510 -0.0002 0.1000 97. 157 1 157 156 0 156 188513.2950 0.0174 0.1000 98. 168 1 168 167 0 167 201512.3380 -0.0144 0.1000 99. 169 1 169 168 0 168 202693.2690 -0.0334 0.1000 100. 174 1 174 173 0 173 208595.6590 0.0889 0.1000 101. 191 1 191 190 0 190 228625.9740 0.0384 0.1000 102. 135 2 134 134 1 133 167511.0230 -0.0443 0.1000 /S1 103. 136 2 135 135 1 134 168535.7130 -0.0347 0.1000 104. 137 2 136 136 1 135 169565.9350 -0.0442 0.1000 105. 138 2 137 137 1 136 170601.6150 -0.0036 0.1000 106. 152 2 151 151 1 150 185588.4310 -0.0685 0.1000 107. 153 2 152 152 1 151 186688.3050 -0.0245 0.1000 108. 154 2 153 153 1 152 187791.3320 -0.0464 0.1000 109. 155 2 154 154 1 153 188897.4880 -0.0386 0.1000 110. 166 2 165 165 1 164 201238.2100 -0.0169 0.1000 111. 167 2 166 166 1 165 202373.2310 -0.0055 0.1000 112. 168 2 167 167 1 166 203510.0350 -0.0070 0.1000 113. 172 2 171 171 1 170 208073.5940 -0.0492 0.1000 114. 190 2 189 189 1 188 228835.7160 -0.0344 0.1000 115. 141 1 140 140 2 139 167363.4450 0.0484 0.1000 /S2 116. 142 1 141 141 2 140 168683.2590 0.0571 0.1000 117. 143 1 142 142 2 141 169997.9870 0.0845 0.1000 118. 155 1 154 154 2 153 185426.2530 0.0593 0.1000 119. 156 1 155 155 2 154 186686.8310 0.0354 0.1000 120. 157 1 156 156 2 155 187944.1590 0.0629 0.1000 121. 168 1 167 167 2 166 201585.6700 -0.0038 0.1000 122. 169 1 168 168 2 167 202811.0670 0.0155 0.1000 123. 172 1 171 171 2 170 206474.8300 -0.0158 0.1000 124. 190 1 189 189 2 188 228152.9400 -0.1845 0.1000 125. 80 3 77 79 2 78 186786.7400 0.1372 0.1000 126. 121 3 119 120 2 118 187363.6100 0.1364 0.1000 127. 123 3 121 122 2 120 188304.4700 0.0279 0.1000 128. 174 2 172 173 3 171 201358.0660 0.0081 0.1000 129. 43 8 36 44 7 37 188015.6850 -0.2151 0.1000 130. 44 8 37 45 7 38 186800.6410 -0.1167 0.1000 131. 45 8 38 46 7 39 185585.6680 -0.0640 0.1000 132. 58 8 51 59 7 52 169800.1080 0.0654 0.1000 133. 59 8 52 60 7 53 168586.4900 0.0733 0.1000 134. 57 9 49 58 8 50 203170.7870 0.0069 0.1000 135. 58 9 50 59 8 51 201958.8320 0.0260 0.1000 136. 69 9 61 70 8 62 188636.3020 0.0476 0.1000 137. 70 9 62 71 8 63 187425.9440 0.0416 0.1000 138. 71 9 63 72 8 64 186215.7050 0.0311 0.1000 139. 63 10 54 64 9 55 228026.9120 0.0100 0.1000 140. 79 10 69 80 9 72 208696.9150 -0.0276 0.1000 141. 81 10 72 82 9 73 206283.7980 -0.0304 0.1000 142. 84 10 75 85 9 76 202665.3620 -0.0377 0.1000 143. 85 10 76 86 9 77 201459.5410 -0.0417 0.1000 144.? 98 10 89 99 9 90 185798.3800 0.3525 0.1000 >3*Err 145. 106 11 96 107 10 97 208357.3160 -0.0875 0.1000 146.? 123 11 113 124 10 114 188000.6450 0.3048 0.1000 >3*Err 147. 55 12 44 56 11 45 301809.9930 0.1160 0.1000 148. 56 12 45 57 11 46 300601.0190 0.0092 0.1000 149. 57 12 46 58 11 47 299392.4120 0.0187 0.1000 150. 58 12 47 59 11 48 298183.9820 -0.0460 0.1000 151. 116 12 105 117 11 106 228532.1540 -0.0536 0.1000 152. 133 12 122 134 11 123 208274.9150 -0.0846 0.1000 153. 82 13 70 83 12 71 301273.1600 -0.0169 0.1000 154. 83 13 71 84 12 72 300072.8040 -0.0314 0.1000 155. 84 13 72 85 12 73 298872.7370 -0.0447 0.1000 156. 109 14 96 110 13 97 300977.1820 0.0024 0.1000 157. 110 14 97 111 13 98 299787.0490 -0.0100 0.1000 158. 111 14 98 112 13 99 298597.2740 0.0085 0.1000 159. 112 14 99 113 13 100 297407.8290 0.0297 0.1000 ------------------------------------------------------------------------------------------------------ Sigma = 0.070841 159 Distinct lines in fit Sigma.w = 0.716566 146 Degrees of freedom A /MHz 16737.0849(54) LJK /mHz 0.0 B /MHz 619.21128(22) LKKJ/mHz 0.0 C /MHz 601.46276(21) LK /mHz 0.0 DJ /kHz 0.0668555(96) l1 /mHz 0.0 DJK /kHz -4.33358(63) l2 /mHz 0.0 DK /kHz 169.750(52) l3 /mHz 0.0 d1 /kHz -0.0033764(38) l4 /mHz 0.0 d2 /kHz -0.00004684(67) PJ /microHz 0.0 HJ / Hz 0.00001250(16) PJJK /microHz 0.0 HJK / Hz -0.000457(41) PJK /microHz 0.0 HKJ / Hz -0.1469(31) PKJ /microHz 0.0 HK / Hz 4.83(19) PKKJ /microHz 0.0 h1 / Hz 0.000001670(82) 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 d1 d2 A 1.0000 B -0.0570 1.0000 C 0.1865 0.7612 1.0000 DJ -0.0688 0.9402 0.7083 1.0000 DJK 0.1364 0.3500 0.3246 0.3124 1.0000 DK 0.8948 -0.2614 -0.0014 -0.2567 -0.3004 1.0000 d1 0.3759 -0.4074 0.2471 -0.4568 -0.1036 0.4318 1.0000 d2 0.2291 -0.0878 0.2066 0.0511 -0.0412 0.2449 0.1853 1.0000 HJ -0.1485 0.8220 0.4404 0.9377 0.2452 -0.2978 -0.6699 -0.0269 HJK 0.5577 -0.0406 0.2204 -0.0474 0.3081 0.4449 0.3744 0.3078 HKJ -0.3693 0.2673 0.0318 0.2352 0.5537 -0.6212 -0.3836 -0.3141 HK 0.7786 -0.2579 0.0258 -0.2496 -0.4132 0.9484 0.4651 0.2946 h1 -0.3205 0.3984 -0.2197 0.4732 0.1075 -0.3764 -0.9811 -0.0960 HJ HJK HKJ HK h1 HJ 1.0000 HJK -0.1176 1.0000 HKJ 0.2461 -0.5990 1.0000 HK -0.2953 0.5501 -0.8264 1.0000 h1 0.6991 -0.2754 0.3012 -0.3944 1.0000 Mean value of |C.ij|, i.ne.j = 0.3590 Mean value of C.ij, i.ne.j = 0.0928 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 7 <0.05 ******* 5 <0.10 ***** 5 <0.15 ***** 2 <0.20 ** 10 <0.25 ********** 8 <0.30 ******** 9 <0.35 ********* 7 <0.40 ******* 5 <0.45 ***** 3 <0.50 *** 0 <0.55 4 <0.60 **** 1 <0.65 * 2 <0.70 ** 1 <0.75 * 2 <0.80 ** 2 <0.85 ** 1 <0.90 * 3 <0.95 *** 1 <1.00 * _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj > 0.500 128. 174 2 172 173 3 171 201358.0660 0.0081 0.9639 125. 80 3 77 79 2 78 186786.7400 0.1372 0.7587 152. 133 12 122 134 11 123 208274.9150 -0.0846 0.6167 90. 191 0 191 190 1 190 228609.2280 0.0180 0.5475 mean of all values = 0.0818 WORST FITTING LINES (line number=(o-c)/error): 144= 3.5 146= 3.0 129= -2.2 124= -1.8 30= -1.8 31= -1.6 29= -1.5 _______________________________________________________________________________