ASFIT version 29.V.2015 _______________________________________________________________________________ CH2I2 _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-S, representation-I.r : A = 22034.3864780009535024874 +- 0.0038645778285571228 B = 620.5676255376130256991 +- 0.0006779028212903871 C = 605.7822271783484211483 +- 0.0008760080858462089 DJ = 0.0000687118692941345 +- 0.0000000211312497762 DJK = -0.0064433346209578288 +- 0.0000007226878190129 DK = 0.3555576288871399315 +- 0.0000785660063405393 d1 = -0.0000028620083596496 +- 0.0000000152221567977 d2 = -0.0000000250000000000 HJ = 0.0000000000084738324 +- 0.0000000000006927759 HJK = -0.0000000002280623739 +- 0.0000000000543523882 HKJ = -0.0000002536826119311 +- 0.0000000056666206372 HK = 0.0000083432242386959 +- 0.0000005734044852721 Deviation of fit = 0.085258 Weighted deviation of fit = 0.859505 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ 1. 146 0 146 145 1 145 176026.3550 -0.2989 0.1000 2. 156 0 156 155 1 155 188178.6700 -0.2656 0.1000 3. 164 0 164 163 1 163 197834.4800 -0.0138 0.1000 4. 165 0 165 164 1 164 199037.7500 -0.1664 0.1000 5. 166 0 166 165 1 165 200240.5820 -0.0345 0.1000 6. 167 0 167 166 1 166 201442.7100 0.0996 0.1000 7. 145 1 145 144 0 144 176133.6400 -0.0822 0.0500 /bR 8. 155 1 155 154 0 154 187860.5560 -0.0802 0.1000 /bR 9. 164 1 164 163 0 163 198455.6040 -0.0419 0.1000 10. 165 1 165 164 0 164 199634.6010 0.1813 0.1000 11. 166 1 166 165 0 165 200813.6810 0.2549 0.1000 12. 167 1 167 166 0 166 201992.8570 0.2112 0.1000 13. 42 6 37 41 5 36 287012.8910 -0.0387 0.1000 14. 43 6 38 42 5 37 288243.1420 -0.0156 0.1000 15. 53 6 48 52 5 47 300544.0470 0.1366 0.1000 16. 59 6 54 58 5 53 307921.2410 -0.0901 0.1000 17. 60 6 55 59 5 54 309150.6410 0.0934 0.1000 18. 70 6 64 69 5 65 321434.8600 -0.1184 0.1000 19. 42 7 36 41 6 35 329734.6080 -0.0999 0.1000 20. 43 7 37 42 6 36 330966.5520 -0.0749 0.1000 /bP type 21. 63 7 57 64 6 58 199926.5430 -0.0650 0.1000 22. 64 7 58 65 6 59 198710.8530 -0.0437 0.1000 23. 73 7 67 74 6 68 187775.3110 -0.1540 0.1000 24. 97 8 90 98 7 91 201480.3040 0.0661 0.1000 25. 98 8 91 99 7 92 200273.4960 -0.0353 0.1000 26. 99 8 92 100 7 93 199066.9310 -0.0568 0.1000 27. 100 8 93 101 7 94 197860.5420 -0.0634 0.1000 28. 43 9 34 44 8 37 309514.7320 0.0936 0.1000 29. 44 9 36 45 8 37 308298.3030 0.1067 0.1000 30. 45 9 36 46 8 39 307082.1600 0.1447 0.1000 31. 61 9 53 62 8 54 287658.8880 0.0086 0.1000 32. 62 9 54 63 8 55 286447.1040 -0.0735 0.1000 33. 69 9 61 70 8 62 277972.7560 0.0931 0.1000 34. 104 9 96 105 8 97 235790.9470 -0.1454 0.1000 35. 80 10 71 81 9 72 307258.8430 0.0596 0.1000 36. 96 10 87 97 9 88 288029.6850 -0.1019 0.1000 37. 97 10 88 98 9 89 286830.5630 -0.0585 0.1000 38. 172 10 163 173 9 164 197755.1890 -0.1119 0.1000 39. 114 11 104 115 10 105 309085.1910 0.0963 0.1000 40. 115 11 105 116 10 106 307895.4300 -0.0187 0.1000 41. 121 11 111 122 10 112 300765.1580 -0.0741 0.1000 42. 122 11 112 123 10 113 299578.0630 -0.0774 0.1000 43. 124 11 114 125 10 115 297204.9330 -0.1201 0.1000 44. 132 11 122 133 10 123 287727.2860 -0.0447 0.1000 45. 133 11 123 134 10 124 286544.2530 -0.0087 0.1000 46. 150 12 138 151 11 141 309134.5530 0.0187 0.1000 47. 151 12 139 152 11 142 307963.4380 -0.0234 0.1000 48. 158 12 147 159 11 148 299777.8800 0.0046 0.1000 49. 160 12 149 161 11 150 297442.9210 -0.0562 0.1000 50. 168 12 157 169 11 158 288120.4980 -0.0105 0.1000 51. 169 12 158 170 11 159 286957.1630 0.0331 0.1000 52. 167 13 154 168 12 157 331895.6490 0.0042 0.1000 /P type 53. 168 13 156 169 12 157 330737.5600 0.0299 0.1000 54. 169 13 157 170 12 158 329579.8960 -0.0037 0.1000 55. 187 13 175 188 12 176 308825.8420 -0.0731 0.1000 56. 188 13 175 189 12 178 307677.6500 0.0728 0.1000 57. 195 13 182 196 12 185 299653.1260 0.0658 0.1000 58. 42 8 34 42 7 35 320885.2010 -0.1144 0.1000 /8<-7 Q 59. 43 8 35 43 7 36 320892.9780 -0.1108 0.1000 60. 44 8 36 44 7 37 320900.9140 -0.1049 0.1000 61. 45 8 37 45 7 38 320909.0260 -0.0781 0.1000 62. 46 8 38 46 7 39 320917.2830 -0.0597 0.1000 63. 47 8 39 47 7 40 320925.6740 -0.0591 0.1000 64. 48 8 40 48 7 41 320934.2410 -0.0323 0.1000 65. 49 8 41 49 7 42 320942.9350 -0.0268 0.1000 66. 50 8 42 50 7 43 320951.7860 -0.0106 0.1000 67. 51 8 43 51 7 44 320960.7690 -0.0068 0.1000 68. 52 8 44 52 7 45 320969.9110 0.0133 0.1000 69. 53 8 45 53 7 46 320979.1530 -0.0071 0.1000 70. 54 8 46 54 7 47 320988.5640 0.0027 0.1000 71. 55 8 47 55 7 48 320998.1000 0.0008 0.1000 72. 56 8 48 56 7 49 321007.7010 -0.0707 0.1000 73. 57 8 49 57 7 50 321017.5920 0.0153 0.1000 74. 58 8 50 58 7 51 321027.5270 0.0148 0.1000 75. 59 8 51 59 7 52 321037.6030 0.0269 0.1000 76. 60 8 52 60 7 53 321047.8060 0.0399 0.1000 77. 61 8 53 61 7 54 321058.0990 0.0190 0.1000 78. 62 8 54 62 7 55 321068.5370 0.0214 0.1000 79. 63 8 55 63 7 56 321079.1290 0.0584 0.1000 80. 64 8 56 64 7 57 321089.7600 0.0173 0.1000 81. 65 8 57 65 7 58 321100.5430 0.0134 0.1000 82. 66 8 58 66 7 59 321111.5030 0.0742 0.1000 83. 67 8 59 67 7 60 321122.4750 0.0371 0.1000 84. 68 8 60 68 7 61 321133.5800 0.0255 0.1000 85. 69 8 61 69 7 62 321144.8410 0.0649 0.1000 86. 70 8 62 70 7 63 321156.1420 0.0418 0.1000 87. 71 8 63 71 7 64 321167.5440 0.0198 0.1000 88. 72 8 64 72 7 65 321179.1060 0.0604 0.1000 89. 73 8 65 73 7 66 321190.7170 0.0553 0.1000 90. 74 8 66 74 7 67 321202.4220 0.0522 0.1000 91. 75 8 67 75 7 68 321214.2280 0.0607 0.1000 92. 76 8 68 76 7 69 321226.1060 0.0545 0.1000 93. 77 8 69 77 7 70 321238.0820 0.0624 0.1000 94. 78 8 70 78 7 71 321250.1270 0.0582 0.1000 95. 79 8 71 79 7 72 321262.2550 0.0587 0.1000 96. 80 8 72 80 7 73 321274.4640 0.0647 0.1000 97. 81 8 73 81 7 74 321286.8070 0.1322 0.1000 98. 82 8 74 82 7 75 321299.1100 0.0900 0.1000 99. 83 8 75 83 7 76 321311.5330 0.1012 0.1000 100. 84 8 76 84 7 77 321324.0430 0.1356 0.1000 101. 85 8 77 85 7 78 321336.4700 0.0263 0.1000 102. 86 8 78 86 7 79 321349.1310 0.0933 0.1000 103. 87 8 79 87 7 80 321361.7500 0.0638 0.1000 104. 88 8 80 88 7 81 321374.3900 0.0038 0.1000 105. 89 8 81 89 7 82 321387.1230 -0.0116 0.1000 106. 90 8 82 90 7 83 321399.9020 -0.0261 0.1000 107. 91 8 83 91 7 84 321412.7910 0.0275 0.1000 108. 92 8 84 92 7 85 321425.6270 -0.0107 0.1000 109. 93 8 85 93 7 86 321438.6150 0.0676 0.1000 110. 94 8 86 94 7 87 321451.5580 0.0688 0.1000 111. 95 8 87 95 7 88 321464.5420 0.0822 0.1000 112. 96 8 88 96 7 89 321477.5620 0.1061 0.1000 113. 97 8 89 97 7 90 321490.5640 0.0900 0.1000 114. 98 8 90 98 7 91 321503.6200 0.1092 0.1000 115. 99 8 91 99 7 92 321516.6540 0.0911 0.1000 116. 100 8 92 100 7 93 321529.6920 0.0654 0.1000 117. 101 8 93 101 7 94 321542.7420 0.0435 0.1000 118. 102 8 94 102 7 95 321555.7720 -0.0032 0.1000 119. 103 8 95 103 7 96 321568.8350 -0.0178 0.1000 120. 104 8 96 104 7 97 321581.8730 -0.0550 0.1000 121. 105 8 97 105 7 98 321594.8630 -0.1340 0.1000 122. 45 6 39 45 5 40 235523.4910 -0.0272 0.1000 /6<-5 Q 123. 46 6 40 46 5 41 235528.3710 -0.0339 0.1000 124. 47 6 41 47 5 42 235533.3450 0.0194 0.1000 125. 48 6 42 48 5 43 235538.2940 0.0185 0.1000 126. 49 6 43 49 5 44 235543.2990 0.0491 0.1000 127. 50 6 44 50 5 45 235548.2530 0.0089 0.1000 128. 51 6 45 51 5 46 235553.2580 0.0050 0.1000 129. 52 6 46 52 5 47 235558.3130 0.0413 0.1000 130. 53 6 47 53 5 48 235563.3720 0.0770 0.1000 131. 54 6 48 54 5 49 235568.4066 0.0889 0.1000 132. 55 6 49 55 5 50 235573.4280 0.0935 0.1000 133. 56 6 50 56 5 51 235578.4190 0.0791 0.1000 134. 57 6 51 57 5 52 235583.4300 0.1015 0.1000 135. 58 6 52 58 5 53 235588.4050 0.1104 0.1000 136. 59 6 53 59 5 54 235593.3460 0.1135 0.1000 137. 60 6 54 60 5 55 235598.2400 0.1035 0.1000 138. 63 6 57 63 5 58 235612.5610 -0.0239 0.1000 139. 64 6 58 64 5 59 235617.2230 -0.0698 0.1000 140. 65 6 59 65 5 60 235621.8430 -0.0932 0.1000 141. 67 6 61 67 5 62 235630.9210 -0.0826 0.1000 142. 68 6 62 68 5 63 235635.3590 -0.0555 0.1000 143. 46 7 39 46 6 40 278252.2450 -0.1817 0.1000 /7<-6 Q 144. 47 7 40 47 6 41 278259.1010 -0.1531 0.1000 145. 48 7 41 48 6 42 278266.0480 -0.1343 0.1000 146. 49 7 42 49 6 43 278273.0700 -0.1384 0.1000 147. 50 7 43 50 6 44 278280.2150 -0.1146 0.1000 148. 51 7 44 51 6 45 278287.4400 -0.1030 0.1000 149. 52 7 45 52 6 46 278294.7690 -0.0767 0.1000 150. 53 7 46 53 6 47 278302.1660 -0.0685 0.1000 151. 54 7 47 54 6 48 278309.6400 -0.0665 0.1000 152. 55 7 48 55 6 49 278317.2080 -0.0506 0.1000 153. 56 7 49 56 6 50 278324.8490 -0.0384 0.1000 154. 57 7 50 57 6 51 278332.5730 -0.0169 0.1000 155. 58 7 51 58 6 52 278340.3440 -0.0188 0.1000 156. 59 7 52 59 6 53 278348.1810 -0.0216 0.1000 157. 60 7 53 60 6 54 278356.0960 -0.0099 0.1000 158. 61 7 54 61 6 55 278364.0750 0.0055 0.1000 159. 62 7 55 62 6 56 278372.1270 0.0374 0.1000 160. 63 7 56 63 6 57 278380.1800 0.0172 0.1000 161. 64 7 57 64 6 58 278388.3150 0.0296 0.1000 162. 65 7 58 65 6 59 278396.5100 0.0562 0.1000 163. 66 7 59 66 6 60 278404.7640 0.0998 0.1000 164. 67 7 60 67 6 61 278412.9760 0.0631 0.1000 165. 68 7 61 68 6 62 278421.2600 0.0639 0.1000 166. 69 7 62 69 6 63 278429.5530 0.0432 0.1000 167. 70 7 63 70 6 64 278437.8760 0.0259 0.1000 168. 71 7 64 71 6 65 278446.2450 0.0321 0.1000 169. 72 7 65 72 6 66 278454.6300 0.0356 0.1000 170. 73 7 66 73 6 67 278463.0200 0.0297 0.1000 171. 74 7 67 74 6 68 278471.4000 0.0035 0.1000 172. 75 7 68 75 6 69 278479.7900 -0.0189 0.1000 173. 76 7 69 76 6 70 278488.0670 -0.1560 0.1000 174. 77 7 70 77 6 71 278496.4950 -0.1397 0.1000 175. 78 7 71 78 6 72 278504.9620 -0.0776 0.1000 176. 79 7 72 79 6 73 278513.3720 -0.0612 0.1000 177. 80 7 73 80 6 74 278521.8160 0.0050 0.1000 178. 81 7 74 81 6 75 278530.1710 0.0024 0.1000 179. 82 7 75 82 6 76 278538.5150 0.0137 0.1000 180. 83 7 76 83 6 77 278546.7800 -0.0246 0.1000 181. 84 7 77 84 6 78 278555.0050 -0.0687 0.1000 182. 85 7 78 85 6 79 278563.1690 -0.1349 0.1000 ------------------------------------------------------------------------------------------------------ Sigma = 0.085258 182 Distinct lines in fit Sigma.w = 0.859505 171 Degrees of freedom A /MHz 22034.3864(38) LJK /mHz 0.0 B /MHz 620.56762(67) LKKJ/mHz 0.0 C /MHz 605.78222(87) LK /mHz 0.0 DJ /kHz 0.068711(21) l1 /mHz 0.0 DJK /kHz -6.44333(72) l2 /mHz 0.0 DK /kHz 355.557(78) l3 /mHz 0.0 d1 /kHz -0.002862(15) l4 /mHz 0.0 d2 /kHz -0.000025 PJ /microHz 0.0 HJ / Hz 0.00000847(69) PJJK /microHz 0.0 HJK / Hz -0.000228(54) PJK /microHz 0.0 HKJ / Hz -0.2536(56) PKJ /microHz 0.0 HK / Hz 8.34(57) 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 -0.0306 1.0000 C -0.0476 -0.7907 1.0000 DJ 0.0548 -0.4250 0.8232 1.0000 DJK -0.2618 -0.6160 0.7256 0.7042 1.0000 DK 0.8759 0.0858 -0.2148 -0.2114 -0.6205 1.0000 d1 -0.0140 -0.9236 0.9482 0.6663 0.6903 -0.1495 1.0000 HJ 0.0577 -0.7334 0.9370 0.9133 0.7689 -0.1783 0.8967 1.0000 HJK 0.2176 -0.7781 0.8698 0.7185 0.5165 0.1192 0.8967 0.8883 HKJ -0.5228 0.2421 -0.2839 -0.1850 0.3066 -0.7095 -0.3129 -0.2680 HK 0.7254 -0.0590 0.0199 -0.0473 -0.5169 0.9139 0.0659 0.0119 HJK HKJ HK HJK 1.0000 HKJ -0.6300 1.0000 HK 0.3771 -0.9224 1.0000 Mean value of |C.ij|, i.ne.j = 0.4816 Mean value of C.ij, i.ne.j = 0.1015 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 6 <0.05 ****** 5 <0.10 ***** 2 <0.15 ** 2 <0.20 ** 4 <0.25 **** 3 <0.30 *** 2 <0.35 ** 1 <0.40 * 1 <0.45 * 0 <0.50 3 <0.55 *** 0 <0.60 3 <0.65 *** 2 <0.70 ** 6 <0.75 ****** 3 <0.80 *** 1 <0.85 * 5 <0.90 ***** 6 <0.95 ****** 0 <1.00 _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj > 0.500 38. 172 10 163 173 9 164 197755.1890 -0.1119 0.8517 7. 145 1 145 144 0 144 176133.6400 -0.0822 0.7934 mean of all values = 0.0604 WORST FITTING LINES (line number=(o-c)/error): 1= -3.0 2= -2.7 11= 2.5 12= 2.1 143= -1.8 10= 1.8 4= -1.7 _______________________________________________________________________________