ASFIT version 29.V.2015 _______________________________________________________________________________ CH2I2, V2 _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-S, representation-I.r : A = 22206.1913588127645198256 +- 0.0092408397006149955 B = 620.1698006489067438451 +- 0.0014049933386851502 C = 605.2806064473385276870 +- 0.0015149447394992104 DJ = 0.0000680922476473597 +- 0.0000000332406885905 DJK = -0.0064703846514257866 +- 0.0000015642497355737 DK = 0.3719299429399209878 +- 0.0001592004566000025 d1 = -0.0000028564397363949 +- 0.0000000279478570043 d2 = -0.0000000250000000000 HJ = 0.0000000000073608427 +- 0.0000000000009809576 HJK = 0.0000000003458228553 +- 0.0000000000845822891 HKJ = -0.0000003858414982881 +- 0.0000000139137799306 HK = 0.0000181720405824142 +- 0.0000010705010145701 Deviation of fit = 0.095137 Weighted deviation of fit = 0.951372 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ 1. 146 0 146 145 1 145 175884.6010 -0.2801 0.1000 /bR 2. 156 0 156 155 1 155 188030.5100 -0.2683 0.1000 3. 164 0 164 163 1 163 197680.8700 0.0003 0.1000 4. 165 0 165 164 1 164 198883.6500 0.0573 0.1000 5. 166 0 166 165 1 165 200085.6600 0.0698 0.1000 6. 167 0 167 166 1 166 201287.0300 0.1512 0.1000 7. 145 1 145 144 0 144 176006.5140 -0.0739 0.1000 /bR 8. 155 1 155 154 0 154 187722.6500 -0.0677 0.1000 9. 164 1 164 163 0 163 198308.7380 -0.0296 0.1000 10. 165 1 165 164 0 164 199486.7600 0.1776 0.1000 11. 167 1 167 166 0 166 201842.9000 -0.0102 0.1000 12. 40 6 35 39 5 34 286401.0660 -0.0637 0.1000 /bR 13. 41 6 36 40 5 35 287630.3470 -0.1417 0.1000 14. 53 6 48 52 5 47 302381.4290 0.1400 0.1000 15. 58 6 53 57 5 52 308525.0980 0.0278 0.1000 16. 40 7 34 39 6 33 329457.4300 -0.1022 0.1000 /bR 17. 41 7 35 40 6 34 330688.2300 -0.2406 0.1000 18. 42 7 36 41 6 35 331919.3360 -0.1315 0.1000 19. 46 7 39 46 6 40 280474.6390 -0.1141 0.1000 /bQ 20. 47 7 40 47 6 41 280481.5120 -0.0848 0.1000 21. 48 7 41 48 6 42 280488.5000 -0.0414 0.1000 22. 49 7 42 49 6 43 280495.5290 -0.0552 0.1000 23. 50 7 43 50 6 44 280502.7090 -0.0133 0.1000 24. 51 7 44 51 6 45 280509.9410 -0.0118 0.1000 25. 52 7 45 52 6 46 280517.2840 0.0114 0.1000 26. 53 7 46 53 6 47 280524.7110 0.0321 0.1000 27. 54 7 47 54 6 48 280532.2180 0.0495 0.1000 28. 55 7 48 55 6 49 280539.7820 0.0438 0.1000 29. 56 7 49 56 6 50 280547.4200 0.0351 0.1000 30. 57 7 50 57 6 51 280555.1200 0.0146 0.1000 31. 58 7 51 58 6 52 280562.9580 0.0617 0.1000 32. 59 7 52 59 6 53 280570.8130 0.0587 0.1000 33. 60 7 53 60 6 54 280578.7640 0.0880 0.1000 34. 61 7 54 61 6 55 280586.7190 0.0611 0.1000 35. 62 7 55 62 6 56 280594.7660 0.0695 0.1000 36. 63 7 56 63 6 57 280602.8720 0.0838 0.1000 37. 64 7 57 64 6 58 280611.0090 0.0796 0.1000 38. 65 7 58 65 6 59 280619.1790 0.0626 0.1000 39. 66 7 59 66 6 60 280627.4160 0.0705 0.1000 40. 67 7 60 67 6 61 280635.7310 0.1182 0.1000 41. 68 7 61 68 6 62 280643.9660 0.0514 0.1000 42. 69 7 62 69 6 63 280652.3000 0.0531 0.1000 43. 70 7 63 70 6 64 280660.6690 0.0632 0.1000 44. 71 7 64 71 6 65 280669.0470 0.0597 0.1000 45. 80 7 73 80 6 74 280744.7130 -0.0359 0.1000 46. 81 7 74 81 6 75 280753.1300 0.0060 0.1000 47. 82 7 75 82 6 76 280761.4570 -0.0171 0.1000 48. 83 7 76 83 6 77 280769.7190 -0.0754 0.1000 49. 84 7 77 84 6 78 280777.9860 -0.0944 0.1000 50. 49 8 41 49 7 42 323500.8090 -0.0809 0.1000 /bQ 51. 50 8 42 50 7 43 323509.6460 -0.0965 0.1000 52. 51 8 43 51 7 44 323518.6540 -0.0858 0.1000 53. 52 8 44 52 7 45 323527.8780 -0.0020 0.1000 54. 53 8 45 53 7 46 323537.1510 -0.0102 0.1000 55. 54 8 46 54 7 47 323546.5560 -0.0255 0.1000 56. 55 8 47 55 7 48 323556.1230 -0.0157 0.1000 57. 56 8 48 56 7 49 323565.8150 -0.0160 0.1000 58. 57 8 49 57 7 50 323575.7600 0.1039 0.1000 59. 58 8 50 58 7 51 323585.6130 0.0010 0.1000 60. 59 8 51 59 7 52 323595.6960 -0.0005 0.1000 61. 60 8 52 60 7 53 323605.9270 0.0194 0.1000 62. 61 8 53 61 7 54 323616.2850 0.0421 0.1000 63. 62 8 54 62 7 55 323626.7080 0.0079 0.1000 64. 63 8 55 63 7 56 323637.3250 0.0479 0.1000 65. 64 8 56 64 7 57 323648.0310 0.0594 0.1000 66. 65 8 57 65 7 58 323658.8280 0.0470 0.1000 67. 66 8 58 66 7 59 323669.7420 0.0388 0.1000 68. 67 8 59 67 7 60 323680.7910 0.0554 0.1000 69. 68 8 60 68 7 61 323691.9360 0.0602 0.1000 70. 69 8 61 69 7 62 323703.1610 0.0397 0.1000 71. 70 8 62 70 7 63 323714.5040 0.0344 0.1000 72. 71 8 63 71 7 64 323725.9690 0.0509 0.1000 73. 72 8 64 72 7 65 323737.5150 0.0508 0.1000 74. 73 8 65 73 7 66 323749.1440 0.0386 0.1000 75. 74 8 66 74 7 67 323760.8970 0.0580 0.1000 76. 75 8 67 75 7 68 323772.7030 0.0408 0.1000 77. 76 8 68 76 7 69 323784.5930 0.0206 0.1000 78. 77 8 69 77 7 70 323796.6080 0.0412 0.1000 79. 99 8 92 100 7 93 201713.2120 -0.0311 0.1000 /bP 80. 100 8 93 101 7 94 200507.5820 -0.1286 0.1000 81. 101 8 94 102 7 95 199302.1860 -0.1499 0.1000 82. 102 8 95 103 7 96 198096.9160 -0.2009 0.1000 83. 50 9 42 51 8 43 303941.1920 -0.2177 0.1000 /bP 84. 52 9 44 53 8 45 301514.1120 -0.1290 0.1000 85. 53 9 45 54 8 46 300300.9080 -0.1432 0.1000 86. 57 9 49 58 8 50 295450.8360 -0.0901 0.1000 87. 67 10 58 68 9 59 326222.6330 0.0642 0.1000 /bP 88. 68 10 59 69 9 60 325015.3970 0.1241 0.1000 89. 84 10 75 85 9 76 305740.6100 0.1010 0.1000 90. 86 10 77 87 9 78 303336.8770 0.1351 0.1000 91. 87 10 78 88 9 79 302135.3650 0.0406 0.1000 92. 88 10 79 89 9 80 300934.2890 0.0712 0.1000 93. 89 10 80 90 9 81 299733.4950 0.0731 0.1000 94. 90 10 81 91 9 82 298533.0060 0.0691 0.1000 95. 91 10 82 92 9 83 297332.8470 0.0842 0.1000 96. 117 11 106 118 10 109 309168.5360 -0.0722 0.1000 /bP 97. 119 11 109 120 10 110 306793.6230 0.0902 0.1000 98. 120 11 110 121 10 111 305606.4520 -0.0900 0.1000 99. 121 11 111 122 10 112 304419.8320 -0.0840 0.1000 100. 124 11 114 125 10 115 300862.1500 -0.0778 0.1000 101. 125 11 115 126 10 116 299676.9770 -0.0850 0.1000 102. 126 11 116 127 10 117 298492.1970 -0.0646 0.1000 103. 134 12 123 135 11 124 331917.7860 -0.1063 0.1000 /bP 104. 153 12 141 154 11 144 309626.6460 0.0878 0.1000 105. 158 12 147 159 11 148 303785.9700 0.0602 0.1000 106. 161 12 150 162 11 151 300286.6790 0.0264 0.1000 ------------------------------------------------------------------------------------------------------ Sigma = 0.095137 106 Distinct lines in fit Sigma.w = 0.951372 95 Degrees of freedom A /MHz 22206.1913(92) LJK /mHz 0.0 B /MHz 620.1698(14) LKKJ/mHz 0.0 C /MHz 605.2806(15) LK /mHz 0.0 DJ /kHz 0.068092(33) l1 /mHz 0.0 DJK /kHz -6.4703(15) l2 /mHz 0.0 DK /kHz 371.92(15) l3 /mHz 0.0 d1 /kHz -0.002856(27) l4 /mHz 0.0 d2 /kHz -0.000025 PJ /microHz 0.0 HJ / Hz 0.00000736(98) PJJK /microHz 0.0 HJK / Hz 0.000345(84) PJK /microHz 0.0 HKJ / Hz -0.385(13) PKJ /microHz 0.0 HK / Hz 18.1(10) PKKJ /microHz 0.0 h1 / Hz 0.0 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 HJ A 1.0000 B -0.0294 1.0000 C -0.3005 -0.7355 1.0000 DJ -0.2732 0.0512 0.5513 1.0000 DJK -0.0620 -0.6954 0.4736 0.0653 1.0000 DK 0.8798 0.1952 -0.3599 -0.2265 -0.4944 1.0000 d1 -0.1519 -0.9197 0.9302 0.2702 0.6030 -0.2900 1.0000 HJ -0.2011 -0.5650 0.8949 0.7833 0.4657 -0.2931 0.7931 1.0000 HJK -0.0732 -0.2831 0.6321 0.5946 -0.1111 0.1026 0.5188 0.6846 HKJ -0.0813 -0.3829 -0.0003 -0.3524 0.7735 -0.4806 0.1777 -0.0715 HK 0.5932 0.2883 -0.1733 0.0592 -0.6877 0.8791 -0.2283 -0.1124 HJK HKJ HK HJK 1.0000 HKJ -0.6890 1.0000 HK 0.4493 -0.8277 1.0000 Mean value of |C.ij|, i.ne.j = 0.4157 Mean value of C.ij, i.ne.j = 0.0465 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 2 <0.05 ** 7 <0.10 ******* 3 <0.15 *** 4 <0.20 **** 3 <0.25 *** 6 <0.30 ****** 1 <0.35 * 3 <0.40 *** 1 <0.45 * 4 <0.50 **** 1 <0.55 * 4 <0.60 **** 2 <0.65 ** 4 <0.70 **** 1 <0.75 * 3 <0.80 *** 1 <0.85 * 3 <0.90 *** 2 <0.95 ** 0 <1.00 _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj > 0.500 7. 145 1 145 144 0 144 176006.5140 -0.0739 0.7496 1. 146 0 146 145 1 145 175884.6010 -0.2801 0.5328 103. 134 12 123 135 11 124 331917.7860 -0.1063 0.5238 mean of all values = 0.1038 WORST FITTING LINES (line number=(o-c)/error): 1= -2.8 2= -2.7 17= -2.4 83= -2.2 82= -2.0 10= 1.8 6= 1.5 _______________________________________________________________________________