ASFIT version 29.V.2015 _______________________________________________________________________________ CD2I2 V=2 _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-S, representation-I.r : A = 16792.8761439313639129978 +- 0.0063341106180482953 B = 619.0112112797220333960 +- 0.0003031518658824937 C = 601.2046139322471844935 +- 0.0002031333563719803 DJ = 0.0000665070876440652 +- 0.0000000146808133678 DJK = -0.0043333043319810950 +- 0.0000007360442684164 DK = 0.1725346939604854579 +- 0.0000632173402278739 d1 = -0.0000033539722052963 +- 0.0000000067742408869 d2 = -0.0000000509691272486 +- 0.0000000008753794638 HJ = 0.0000000000113625451 +- 0.0000000000003105069 HJK = -0.0000000003336013345 +- 0.0000000000314179425 HKJ = -0.0000001416025646208 +- 0.0000000038014208447 HK = 0.0000040560889425803 +- 0.0000002391570118606 h1 = 0.0000000000012786305 +- 0.0000000000001762828 Deviation of fit = 0.076216 Weighted deviation of fit = 0.767264 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ 1. 57 9 48 57 8 49 274902.7640 0.0570 0.1000 /bQ 2. 58 9 49 58 8 50 274909.6470 0.0375 0.1000 3. 59 9 50 59 8 51 274916.6020 0.0272 0.1000 4. 60 9 51 60 8 52 274923.6510 0.0510 0.1000 5. 61 9 52 61 8 53 274930.7090 0.0267 0.1000 6. 62 9 53 62 8 54 274937.8940 0.0754 0.1000 7. 63 9 54 63 8 55 274945.0770 0.0709 0.1000 8. 64 9 55 64 8 56 274952.3040 0.0623 0.1000 9. 65 9 56 65 8 57 274959.5790 0.0567 0.1000 10. 66 9 57 66 8 58 274966.8630 0.0182 0.1000 11. 67 9 58 67 8 59 274974.2560 0.0501 0.1000 12. 68 9 59 68 8 60 274981.6470 0.0444 0.1000 13. 69 9 60 69 8 61 274989.1130 0.0814 0.1000 14. 70 9 61 70 8 62 274996.5760 0.0865 0.1000 15. 71 9 62 71 8 63 275004.0370 0.0641 0.1000 16. 72 9 63 72 8 64 275011.5520 0.0734 0.1000 17. 73 9 64 73 8 65 275019.0530 0.0500 0.1000 18. 74 9 65 74 8 66 275026.6180 0.0753 0.1000 19. 75 9 66 75 8 67 275034.1440 0.0498 0.1000 20. 76 9 67 76 8 68 275041.7080 0.0541 0.1000 21. 77 9 68 77 8 69 275049.2570 0.0389 0.1000 22. 78 9 69 78 8 70 275056.8360 0.0527 0.1000 23. 79 9 70 79 8 71 275064.3860 0.0404 0.1000 24. 80 9 71 80 8 72 275071.9310 0.0295 0.1000 25. 81 9 72 81 8 73 275079.4480 0.0010 0.1000 26. 82 9 73 82 8 74 275086.9420 -0.0363 0.1000 27. 83 9 74 83 8 75 275094.4300 -0.0617 0.1000 28. 84 9 75 84 8 76 275101.8000 -0.1831 0.1000 29. 85 9 76 85 8 77 275109.2400 -0.2085 0.1000 30. 86 9 77 86 8 78 275116.7190 -0.1651 0.1000 31. 87 9 78 87 8 79 275124.1480 -0.1377 0.1000 32. 88 9 79 88 8 80 275131.5240 -0.1252 0.1000 33. 89 9 80 89 8 81 275138.8770 -0.0936 0.1000 34. 53 10 43 53 9 44 307103.2950 -0.0433 0.1000 /bQ 35. 54 10 44 54 9 45 307111.2170 -0.0387 0.1000 36. 55 10 45 55 9 46 307119.2320 -0.0528 0.1000 37. 56 10 46 56 9 47 307127.4000 -0.0238 0.1000 38. 57 10 47 57 9 48 307135.6500 -0.0207 0.1000 39. 58 10 48 58 9 49 307143.9990 -0.0246 0.1000 40. 59 10 49 59 9 50 307152.4300 -0.0505 0.1000 41. 60 10 50 60 9 51 307161.0170 -0.0224 0.1000 42. 61 10 51 61 9 52 307169.7070 0.0088 0.1000 43. 62 10 52 62 9 53 307178.4470 -0.0078 0.1000 44. 63 10 53 63 9 54 307187.2670 -0.0400 0.1000 45. 64 10 54 64 9 55 307196.2220 -0.0308 0.1000 46. 65 10 55 65 9 56 307205.2660 -0.0239 0.1000 47. 66 10 56 66 9 57 307214.4050 -0.0111 0.1000 48. 67 10 57 67 9 58 307223.6390 0.0098 0.1000 49. 68 10 58 68 9 59 307232.9310 0.0041 0.1000 50. 69 10 59 69 9 60 307242.2770 -0.0298 0.1000 51. 70 10 60 70 9 61 307251.7210 -0.0456 0.1000 52. 71 10 61 71 9 62 307261.3210 0.0170 0.1000 53. 72 10 62 72 9 63 307270.8650 -0.0514 0.1000 54. 73 10 63 73 9 64 307280.5670 -0.0345 0.1000 55. 74 10 64 74 9 65 307290.3320 -0.0249 0.1000 56. 75 10 65 75 9 66 307300.1750 -0.0049 0.1000 57. 76 10 66 76 9 67 307310.0480 -0.0201 0.1000 58. 77 10 67 77 9 68 307319.9860 -0.0328 0.1000 59. 78 10 68 78 9 69 307329.9890 -0.0406 0.1000 60. 79 10 69 79 9 70 307340.0730 -0.0247 0.1000 61. 80 10 70 80 9 71 307350.2140 -0.0065 0.1000 62. 81 10 71 81 9 72 307360.3580 -0.0373 0.1000 63. 82 10 72 82 9 73 307370.5770 -0.0425 0.1000 64. 83 10 73 83 9 74 307380.8670 -0.0231 0.1000 65. 84 10 74 84 9 75 307391.1830 -0.0216 0.1000 66. 140 0 140 139 1 139 168082.6330 -0.0254 0.0500 /bR SINGL 67. 141 0 141 140 1 140 169277.6250 -0.0139 0.0500 68. 155 0 155 154 1 154 185956.4140 0.0198 0.0500 69. 156 0 156 155 1 155 187144.5020 -0.0324 0.0500 70. 157 0 157 156 1 156 188332.2810 -0.0133 0.0500 71. 168 0 168 167 1 167 201374.2240 0.0114 0.0500 72. 169 0 169 168 1 168 202557.8220 -0.0096 0.0500 73. 174 0 174 173 1 173 208471.1840 -0.0089 0.0500 74. 191 0 191 190 1 190 228520.1740 0.0229 0.0500 75. 140 1 140 139 0 139 168346.5550 0.1393 0.1000 /bR DBLET 76. 141 1 141 140 0 140 169527.9390 0.1496 0.1000 77. 142 1 142 141 0 141 170709.4350 0.1277 0.1000 78. 154 1 154 153 0 153 184892.9830 0.1156 0.1000 79. 155 1 155 154 0 154 186074.8830 0.0252 0.1000 80. 156 1 156 155 0 155 187256.7810 -0.0170 0.1000 81. 157 1 157 156 0 156 188438.7140 0.0362 0.1000 82. 168 1 168 167 0 167 201432.9060 -0.0291 0.1000 83. 169 1 169 168 0 168 202613.4260 -0.0291 0.1000 84. 191 1 191 190 0 190 228536.9120 -0.0217 0.1000 85. 135 2 134 134 1 133 167465.0090 0.0020 0.1000 /S1 86. 136 2 135 135 1 134 168488.6040 -0.0183 0.1000 87. 137 2 136 136 1 135 169517.8300 0.0193 0.1000 88. 152 2 151 151 1 150 185526.9210 -0.0655 0.1000 89. 153 2 152 152 1 151 186625.9860 -0.0721 0.1000 90. 154 2 153 153 1 152 187728.3020 -0.0605 0.1000 91. 155 2 154 154 1 153 188833.7240 -0.0554 0.1000 92. 166 2 165 165 1 164 201167.2520 0.0510 0.1000 93. 167 2 166 166 1 165 202301.5780 -0.0308 0.1000 94. 168 2 167 167 1 166 203437.8570 0.0358 0.1000 95. 142 1 141 141 2 140 168607.7020 0.0497 0.1000 /S2 96. 143 1 142 142 2 141 169922.4350 0.0576 0.1000 97. 155 1 154 154 2 153 185349.8650 0.0739 0.1000 98. 156 1 155 155 2 154 186610.2870 0.0500 0.1000 99. 157 1 156 156 2 155 187867.4150 0.0443 0.1000 100. 168 1 167 167 2 166 201506.5290 0.0080 0.1000 101. 169 1 168 168 2 167 202731.5710 -0.0622 0.1000 102. 172 1 171 171 2 170 206394.5660 -0.0302 0.1000 103. 190 1 189 189 2 188 228067.0350 -0.0669 0.1000 104. 122 3 120 121 2 119 187921.2000 0.0342 0.1000 105. 123 3 121 122 2 120 188389.0800 -0.0161 0.1000 106. 148 3 146 147 2 145 201331.5600 0.0287 0.1000 107. 48 8 40 47 7 41 301152.4110 0.1991 0.1000 /bR 108. 45 8 38 46 7 39 186442.0410 -0.0689 0.1000 /bP 109. 46 8 39 47 7 40 185227.5290 -0.1155 0.1000 110. 59 8 52 60 7 53 169449.0000 0.0287 0.1000 111. 60 8 53 61 7 54 168235.9270 0.0655 0.1000 112. 54 9 45 55 8 48 207777.6910 -0.0984 0.1000 /bP 113. 55 9 46 56 8 49 206565.7690 -0.0480 0.1000 114. 58 9 50 59 8 51 202930.8230 0.0431 0.1000 115. 59 9 51 60 8 52 201719.4000 0.0104 0.1000 116. 70 9 62 71 8 63 188403.1370 0.0340 0.1000 117. 71 9 63 72 8 64 187193.2710 -0.0338 0.1000 118. 72 9 64 73 8 65 185983.6220 -0.0052 0.1000 119. 87 9 79 88 8 80 167851.5750 0.1483 0.1000 120. 64 10 55 65 9 56 227901.1740 -0.0916 0.1000 /bP 121. 80 10 71 81 9 72 208580.9070 -0.1576 0.1000 122. 85 10 76 86 9 77 202552.2840 -0.1855 0.1000 123. 86 10 77 87 9 78 201347.1210 -0.1144 0.1000 124. 97 10 88 98 9 89 188099.9180 0.1500 0.1000 125. 98 10 89 99 9 90 186896.5400 0.2108 0.1000 126. 99 10 90 100 9 91 185693.1750 0.1461 0.1000 127. 112 11 102 113 10 103 202379.2590 0.1173 0.1000 /bP 128. 113 11 103 114 10 104 201181.9240 0.2095 0.1000 129. 140 11 130 141 10 131 168916.9200 -0.0121 0.1000 130. 56 12 45 57 11 46 301897.5450 0.0604 0.1000 /bP 131. 57 12 46 58 11 47 300689.3710 0.0562 0.1000 132. 58 12 47 59 11 48 299481.4610 0.0653 0.1000 133. 59 12 48 60 11 49 298273.7590 0.0313 0.1000 134. 140 12 128 141 11 131 201285.1990 -0.0490 0.1000 135. 83 13 71 84 12 72 301488.0380 0.0116 0.1000 /bP 136. 84 13 72 85 12 73 300288.4140 0.0055 0.1000 137. 85 13 73 86 12 74 299089.0600 -0.0181 0.1000 138. 111 14 98 112 13 99 300130.3750 -0.0032 0.1000 /bP 139. 112 14 99 113 13 100 298941.2850 -0.0525 0.1000 ------------------------------------------------------------------------------------------------------ Sigma = 0.076216 139 Distinct lines in fit Sigma.w = 0.767264 126 Degrees of freedom A /MHz 16792.8761(63) LJK /mHz 0.0 B /MHz 619.01121(30) LKKJ/mHz 0.0 C /MHz 601.20461(20) LK /mHz 0.0 DJ /kHz 0.066507(14) l1 /mHz 0.0 DJK /kHz -4.33330(73) l2 /mHz 0.0 DK /kHz 172.534(63) l3 /mHz 0.0 d1 /kHz -0.0033539(67) l4 /mHz 0.0 d2 /kHz -0.00005096(87) PJ /microHz 0.0 HJ / Hz 0.00001136(31) PJJK /microHz 0.0 HJK / Hz -0.000333(31) PJK /microHz 0.0 HKJ / Hz -0.1416(38) PKJ /microHz 0.0 HK / Hz 4.05(23) PKKJ /microHz 0.0 h1 / Hz 0.00000127(17) 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 0.1913 1.0000 C 0.0889 0.6469 1.0000 DJ 0.1720 0.9451 0.5568 1.0000 DJK 0.0109 0.0587 0.1062 0.0824 1.0000 DK 0.9141 0.0951 -0.0046 0.0717 -0.3765 1.0000 d1 -0.1306 -0.7353 -0.0150 -0.8139 -0.0529 -0.0631 1.0000 d2 0.1748 0.3694 0.1266 0.5371 -0.0533 0.1640 -0.5923 1.0000 HJ 0.1665 0.8552 0.3482 0.9630 0.0661 0.0812 -0.9026 0.5976 HJK 0.5278 0.0836 0.0684 0.0909 0.0349 0.4887 -0.0446 0.2083 HKJ -0.3385 -0.0636 0.0126 -0.0573 0.7601 -0.6100 0.0409 -0.2149 HK 0.7907 0.1062 0.0202 0.0807 -0.5399 0.9533 -0.0536 0.1925 h1 0.1422 0.7062 0.0340 0.8142 0.0447 0.0796 -0.9845 0.6534 HJ HJK HKJ HK h1 HJ 1.0000 HJK 0.1094 1.0000 HKJ -0.0780 -0.5987 1.0000 HK 0.0878 0.5803 -0.8090 1.0000 h1 0.9216 0.0958 -0.0762 0.0783 1.0000 Mean value of |C.ij|, i.ne.j = 0.3257 Mean value of C.ij, i.ne.j = 0.1152 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 10 <0.05 ********** 23 <0.10 *********************** 6 <0.15 ****** 6 <0.20 ****** 2 <0.25 ** 0 <0.30 2 <0.35 ** 2 <0.40 ** 0 <0.45 1 <0.50 * 3 <0.55 *** 5 <0.60 ***** 2 <0.65 ** 1 <0.70 * 2 <0.75 ** 2 <0.80 ** 3 <0.85 *** 1 <0.90 * 4 <0.95 **** 3 <1.00 *** _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj > 0.500 106. 148 3 146 147 2 145 201331.5600 0.0287 0.9217 74. 191 0 191 190 1 190 228520.1740 0.0229 0.6354 129. 140 11 130 141 10 131 168916.9200 -0.0121 0.5589 103. 190 1 189 189 2 188 228067.0350 -0.0669 0.5457 134. 140 12 128 141 11 131 201285.1990 -0.0490 0.5400 mean of all values = 0.0935 WORST FITTING LINES (line number=(o-c)/error): 125= 2.1 128= 2.1 29= -2.1 107= 2.0 122= -1.9 28= -1.8 30= -1.7 _______________________________________________________________________________