ASFIT version 1.XII.2010 _______________________________________________________________________________ CH2I2 _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-S, representation-I.r : A = 22034.3776372267675469629 +- 0.0050150248834845935 B = 620.5697444109142679736 +- 0.0015353617796500930 C = 605.7718439534105527855 +- 0.0012385247778063447 DJ = 0.0000683677979959481 +- 0.0000000214548439279 DJK = -0.0064490748562995954 +- 0.0000008510921979363 DK = 0.3557094573124858217 +- 0.0001088208458828645 d1 = -0.0000029769126751468 +- 0.0000000173103332415 d2 = -0.0000000250000000000 HJK = -0.0000000007497471362 +- 0.0000000000558085589 HKJ = -0.0000002326073320877 +- 0.0000000090851203125 HK = 0.0000085726207329966 +- 0.0000009070068774060 Deviation of fit = 1.586877 Weighted deviation of fit = 0.841728 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ 1. 7 2 6 6 1 5 72690.6000 2.2184 5.0000 /CAMINATI 2. 7 2 5 6 1 6 73008.0000 7.9074 5.0000 3. 8 2 7 7 1 6 73869.6000 6.3821 5.0000 4. 9 2 8 8 1 7 75027.5000 -3.1914 5.0000 5. 9 2 7 8 1 8 75569.6000 3.6868 5.0000 6. 10 2 9 9 1 8 76198.4000 7.5950 5.0000 7. 10 2 8 9 1 9 76861.6000 1.1462 5.0000 8. 11 2 10 10 1 9 77355.1000 11.5377 5.0000 9. 11 2 9 10 1 10 78157.2000 -5.6502 5.0000 10. 23 3 21 24 2 22 77583.3000 -4.1940 5.0000 11. 24 3 21 25 2 24 76485.5000 1.8582 5.0000 12. 24 3 22 25 2 23 76341.3000 -7.4217 5.0000 13. 25 3 22 26 2 25 75271.7000 5.9982 5.0000 14. 26 3 23 27 2 26 74050.7000 2.0524 5.0000 ! 15. 167 13 154 168 12 157 331895.6490 -0.2149 0.2000 /R+P type 16. 168 13 156 169 12 157 330737.5600 -0.1720 0.2000 17. 169 13 157 170 12 158 329579.8960 -0.1887 0.2000 18. 187 13 175 188 12 176 308825.8420 -0.0607 0.2000 19. 188 13 175 189 12 178 307677.6500 0.0874 0.2000 20. 132 12 121 133 11 122 330286.8250 0.2490 0.2000 21. 150 12 138 151 11 141 309134.5530 0.0091 0.5000 22. 151 12 139 152 11 142 307963.4380 -0.0129 0.5000 23. 168 12 157 169 11 158 288120.4980 0.3107 0.2000 24. 169 12 158 170 11 159 286957.1630 0.3687 0.2000 25. 95 11 84 96 10 87 331758.1700 0.4189 0.5000 26. 96 11 86 97 10 87 330561.1380 -0.0828 0.5000 27. 97 11 86 98 10 89 329365.3480 0.2984 0.5000 28. 114 11 104 115 10 105 309085.1730 -0.1990 0.5000 29. 115 11 105 116 10 106 307895.9200 0.2065 0.5000 30. 132 11 122 133 10 123 287727.2860 -0.0303 0.2000 31. 133 11 123 134 10 124 286544.2530 0.0252 0.5000 32. 61 10 51 62 9 54 330197.2610 0.6718 1.0000 33. 78 10 69 79 9 70 309668.4650 0.1448 0.5000 34. 79 10 69 80 9 72 308463.8080 0.2546 0.5000 35. 80 10 71 81 9 72 307258.8390 -0.2577 0.5000 36. 96 10 87 97 9 88 288029.6850 -0.3634 0.5000 37. 97 10 88 98 9 89 286830.5630 -0.3123 0.5000 38.? 170 10 161 171 9 162 200107.6460 -1.0779 0.2000 >3*Err 39. 171 10 162 172 9 163 198931.4790 0.0261 0.2000 40.? 172 10 163 173 9 164 197755.1890 0.7357 0.2000 >3*Err 41. 43 9 34 44 8 37 309514.7320 0.0174 0.5000 42. 44 9 36 45 8 37 308298.3030 0.0202 0.5000 43. 45 9 36 46 8 39 307082.1600 0.0479 0.5000 44. 61 9 53 62 8 54 287658.8880 -0.2153 1.0000 45. 62 9 54 63 8 55 286447.1040 -0.3025 1.0000 46. 69 9 61 70 8 62 277972.7560 -0.1606 0.5000 47. 104 9 96 105 8 97 235791.2850 0.1708 0.5000 48. 97 8 90 98 7 91 201480.3040 0.0803 0.2000 49. 98 8 91 99 7 92 200273.5080 0.0068 0.2000 50. 99 8 92 100 7 93 199066.9310 -0.0103 0.2000 51. 100 8 93 101 7 94 197860.5420 0.0000 0.2000 52. 108 8 101 109 7 102 188214.0600 -0.8238 1.0000 53. 42 7 36 41 6 35 329734.6080 0.2043 1.0000 54. 43 7 37 42 6 36 330966.5520 0.2255 1.0000 55. 63 7 57 64 6 58 199926.5430 -0.2792 1.0000 56. 64 7 58 65 6 59 198710.8540 -0.2544 1.0000 57. 73 7 67 74 6 68 187775.3110 -0.3203 0.5000 58. 42 6 37 41 5 36 287012.8910 0.2449 1.0000 59. 43 6 38 42 5 37 288243.1420 0.2664 1.0000 60. 59 6 54 58 5 53 307921.2400 0.1492 0.5000 61. 60 6 55 59 5 54 309150.6290 0.3187 0.5000 62. 70 6 64 69 5 65 321434.8600 0.0932 0.2000 63. 155 1 155 154 0 154 187860.5560 -0.2903 1.0000 64. 164 1 164 163 0 163 198455.6040 -0.2111 0.5000 65. 165 1 165 164 0 164 199634.6010 0.0310 0.5000 66. 166 1 166 165 0 165 200813.6810 0.1264 0.2000 67. 167 1 167 166 0 166 201992.8290 0.0796 0.5000 68. 156 0 156 155 1 155 188178.6210 -0.8113 0.5000 69. 164 0 164 163 1 163 197834.6880 -0.0250 0.2000 70. 165 0 165 164 1 164 199038.0170 -0.0775 0.2000 71. 166 0 166 165 1 165 200240.8000 0.0482 0.2000 72. 167 0 167 166 1 166 201442.7100 0.0089 0.2000 ! 73. 42 8 34 42 7 35 320885.2010 -0.0060 0.1000 /8<-7 Q 74. 43 8 35 43 7 36 320892.9780 -0.0095 0.1000 75. 44 8 36 44 7 37 320900.9140 -0.0109 0.1000 76. 45 8 37 45 7 38 320909.0260 0.0087 0.1000 77. 46 8 38 46 7 39 320917.2830 0.0198 0.1000 78. 47 8 39 47 7 40 320925.6740 0.0132 0.1000 79. 48 8 40 48 7 41 320934.2410 0.0328 0.1000 80. 49 8 41 49 7 42 320942.9350 0.0311 0.1000 81. 50 8 42 50 7 43 320951.7860 0.0402 0.1000 82. 51 8 43 51 7 44 320960.7690 0.0369 0.1000 83. 52 8 44 52 7 45 320969.9110 0.0501 0.1000 84. 53 8 45 53 7 46 320979.1530 0.0227 0.1000 85. 54 8 46 54 7 47 320988.5640 0.0257 0.1000 86. 55 8 47 55 7 48 320998.1000 0.0171 0.1000 87. 56 8 48 56 7 49 321007.7010 -0.0610 0.1000 88. 57 8 49 57 7 50 321017.5920 0.0185 0.1000 89. 58 8 50 58 7 51 321027.5270 0.0116 0.1000 90. 59 8 51 59 7 52 321037.6030 0.0176 0.1000 91. 60 8 52 60 7 53 321047.8060 0.0246 0.1000 92. 61 8 53 61 7 54 321058.0990 -0.0022 0.1000 93. 62 8 54 62 7 55 321068.5370 -0.0054 0.1000 94. 63 8 55 63 7 56 321079.1290 0.0261 0.1000 95. 64 8 56 64 7 57 321089.7600 -0.0202 0.1000 96. 65 8 57 65 7 58 321100.5430 -0.0290 0.1000 97. 66 8 58 66 7 59 321111.5030 0.0270 0.1000 98. 67 8 59 67 7 60 321122.4750 -0.0146 0.1000 99. 68 8 60 68 7 61 321133.5800 -0.0305 0.1000 100. 69 8 61 69 7 62 321144.8410 0.0049 0.1000 101. 70 8 62 70 7 63 321156.1420 -0.0218 0.1000 102. 71 8 63 71 7 64 321167.5440 -0.0472 0.1000 103. 72 8 64 72 7 65 321179.1060 -0.0096 0.1000 104. 73 8 65 73 7 66 321190.7170 -0.0173 0.1000 105. 74 8 66 74 7 67 321202.4220 -0.0228 0.1000 106. 75 8 67 75 7 68 321214.2280 -0.0163 0.1000 107. 76 8 68 76 7 69 321226.1060 -0.0241 0.1000 108. 77 8 69 77 7 70 321238.0820 -0.0174 0.1000 109. 78 8 70 78 7 71 321250.1270 -0.0224 0.1000 110. 79 8 71 79 7 72 321262.2550 -0.0223 0.1000 111. 80 8 72 80 7 73 321274.4640 -0.0162 0.1000 112. 81 8 73 81 7 74 321286.8070 0.0517 0.1000 113. 82 8 74 82 7 75 321299.1100 0.0105 0.1000 114. 83 8 75 83 7 76 321311.5330 0.0231 0.1000 115. 84 8 76 84 7 77 321324.0430 0.0594 0.1000 116. 85 8 77 85 7 78 321336.4700 -0.0475 0.1000 117. 86 8 78 86 7 79 321349.1310 0.0225 0.1000 118. 87 8 79 87 7 80 321361.7500 -0.0035 0.1000 119. 88 8 80 88 7 81 321374.3900 -0.0595 0.1000 120. 89 8 81 89 7 82 321387.1230 -0.0703 0.1000 121. 90 8 82 90 7 83 321399.9020 -0.0796 0.1000 122. 91 8 83 91 7 84 321412.7910 -0.0204 0.1000 123. 92 8 84 92 7 85 321425.6270 -0.0522 0.1000 124. 93 8 85 93 7 86 321438.6150 0.0331 0.1000 125. 94 8 86 94 7 87 321451.5580 0.0419 0.1000 126. 95 8 87 95 7 88 321464.5420 0.0636 0.1000 127. 96 8 88 96 7 89 321477.5620 0.0964 0.1000 128. 97 8 89 97 7 90 321490.5640 0.0898 0.1000 129. 98 8 90 98 7 91 321503.6200 0.1192 0.1000 130. 99 8 91 99 7 92 321516.6540 0.1122 0.1000 131. 100 8 92 100 7 93 321529.6920 0.0981 0.1000 132. 101 8 93 101 7 94 321542.7420 0.0886 0.1000 133. 102 8 94 102 7 95 321555.7720 0.0551 0.1000 134. 103 8 95 103 7 96 321568.8350 0.0543 0.1000 135. 104 8 96 104 7 97 321581.8730 0.0318 0.1000 136. 105 8 97 105 7 98 321594.8630 -0.0317 0.1000 137. 106 8 98 106 7 99 321607.8300 -0.1077 0.1000 ! 138. 45 6 39 45 5 40 235523.4910 0.0119 0.1000 /6<-5 Q 139. 46 6 40 46 5 41 235528.3710 0.0027 0.1000 140. 47 6 41 47 5 42 235533.3450 0.0538 0.1000 141. 48 6 42 48 5 43 235538.2940 0.0507 0.1000 142. 49 6 43 49 5 44 235543.2990 0.0792 0.1000 143. 50 6 44 50 5 45 235548.2530 0.0373 0.1000 144. 51 6 45 51 5 46 235553.2580 0.0317 0.1000 145. 52 6 46 52 5 47 235558.3130 0.0666 0.1000 146. 53 6 47 53 5 48 235563.3720 0.1011 0.1000 147. 54 6 48 54 5 49 235568.4066 0.1119 0.1000 148. 55 6 49 55 5 50 235573.4280 0.1158 0.1000 149. 56 6 50 56 5 51 235578.4190 0.1008 0.1000 150. 57 6 51 57 5 52 235583.4300 0.1230 0.1000 151. 58 6 52 58 5 53 235588.4050 0.1318 0.1000 152. 59 6 53 59 5 54 235593.3460 0.1352 0.1000 153. 60 6 54 60 5 55 235598.2400 0.1258 0.1000 154. 63 6 57 63 5 58 235612.5610 0.0020 0.1000 155. 64 6 58 64 5 59 235617.2230 -0.0421 0.1000 156. 65 6 59 65 5 60 235621.8430 -0.0633 0.1000 157. 67 6 61 67 5 62 235630.9210 -0.0472 0.1000 158. 68 6 62 68 5 63 235635.3590 -0.0168 0.1000 ! 159. 46 7 39 46 6 40 278252.2450 -0.1310 0.1000 /7<-6 Q 160. 47 7 40 47 6 41 278259.1010 -0.1074 0.1000 161. 48 7 41 48 6 42 278266.0480 -0.0933 0.1000 162. 49 7 42 49 6 43 278273.0700 -0.1021 0.1000 163. 50 7 43 50 6 44 278280.2150 -0.0830 0.1000 164. 51 7 44 51 6 45 278287.4400 -0.0758 0.1000 165. 52 7 45 52 6 46 278294.7690 -0.0539 0.1000 166. 53 7 46 53 6 47 278302.1660 -0.0500 0.1000 167. 54 7 47 54 6 48 278309.6400 -0.0521 0.1000 168. 55 7 48 55 6 49 278317.2080 -0.0401 0.1000 169. 56 7 49 56 6 50 278324.8490 -0.0317 0.1000 170. 57 7 50 57 6 51 278332.5730 -0.0138 0.1000 171. 58 7 51 58 6 52 278340.3440 -0.0191 0.1000 172. 59 7 52 59 6 53 278348.1810 -0.0251 0.1000 173. 60 7 53 60 6 54 278356.0960 -0.0165 0.1000 174. 61 7 54 61 6 55 278364.0750 -0.0038 0.1000 175. 62 7 55 62 6 56 278372.1270 0.0255 0.1000 176. 63 7 56 63 6 57 278380.1800 0.0030 0.1000 177. 64 7 57 64 6 58 278388.3150 0.0133 0.1000 178. 65 7 58 65 6 59 278396.5100 0.0381 0.1000 179. 66 7 59 66 6 60 278404.7640 0.0802 0.1000 180. 67 7 60 67 6 61 278412.9760 0.0423 0.1000 181. 68 7 61 68 6 62 278421.2600 0.0422 0.1000 182. 69 7 62 69 6 63 278429.5530 0.0210 0.1000 183. 70 7 63 70 6 64 278437.8760 0.0034 0.1000 184. 71 7 64 71 6 65 278446.2450 0.0096 0.1000 185. 72 7 65 72 6 66 278454.6300 0.0136 0.1000 186. 73 7 66 73 6 67 278463.0200 0.0085 0.1000 187. 74 7 67 74 6 68 278471.4000 -0.0165 0.1000 188. 75 7 68 75 6 69 278479.7900 -0.0373 0.1000 189. 76 7 69 76 6 70 278488.0670 -0.1724 0.1000 190. 77 7 70 77 6 71 278496.4950 -0.1537 0.1000 191. 78 7 71 78 6 72 278504.9620 -0.0887 0.1000 192. 79 7 72 79 6 73 278513.3720 -0.0691 0.1000 193. 80 7 73 80 6 74 278521.8160 0.0008 0.1000 194. 81 7 74 81 6 75 278530.1710 0.0024 0.1000 195. 82 7 75 82 6 76 278538.5150 0.0183 0.1000 196. 83 7 76 83 6 77 278546.7800 -0.0148 0.1000 197. 84 7 77 84 6 78 278555.0050 -0.0533 0.1000 198. 85 7 78 85 6 79 278563.1690 -0.1134 0.1000 199. 86 7 79 86 6 80 278571.2950 -0.1673 0.1000 200. 87 7 80 87 6 81 278579.3650 -0.2281 0.1000 ------------------------------------------------------------------------------------------------------ Sigma = 1.586877 200 Distinct lines in fit Sigma.w = 0.841728 190 Degrees of freedom A /MHz 22034.3776(50) LJK /mHz 0.0 B /MHz 620.5697(15) LKKJ/mHz 0.0 C /MHz 605.7718(12) LK /mHz 0.0 DJ /kHz 0.068367(21) l1 /mHz 0.0 DJK /kHz -6.44907(85) l2 /mHz 0.0 DK /kHz 355.70(10) l3 /mHz 0.0 d1 /kHz -0.002976(17) l4 /mHz 0.0 d2 /kHz -0.000025 PJ /microHz 0.0 HJ / Hz 0.0 PJJK /microHz 0.0 HJK / Hz -0.000749(55) PJK /microHz 0.0 HKJ / Hz -0.2326(90) PKJ /microHz 0.0 HK / Hz 8.57(90) 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 HJK A 1.0000 B 0.2249 1.0000 C -0.2513 -0.6101 1.0000 DJ 0.0148 0.7226 -0.0015 1.0000 DJK -0.5404 -0.6905 0.5043 -0.3556 1.0000 DK 0.9114 0.1913 -0.2169 -0.0568 -0.7175 1.0000 d1 -0.1711 -0.9205 0.6801 -0.7175 0.5747 -0.0887 1.0000 HJK 0.3084 -0.5159 0.1539 -0.7366 -0.0138 0.4695 0.6575 1.0000 HKJ -0.5825 0.0418 0.0285 0.2754 0.5694 -0.8161 -0.2065 -0.7905 HK 0.7297 0.0193 -0.0281 -0.1728 -0.6279 0.9222 0.1278 0.6772 HKJ HK HKJ 1.0000 HK -0.9631 1.0000 Mean value of |C.ij|, i.ne.j = 0.4355 Mean value of C.ij, i.ne.j = -0.0442 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 7 <0.05 ******* 2 <0.10 ** 1 <0.15 * 4 <0.20 **** 3 <0.25 *** 2 <0.30 ** 1 <0.35 * 1 <0.40 * 0 <0.45 1 <0.50 * 3 <0.55 *** 3 <0.60 *** 2 <0.65 ** 4 <0.70 **** 5 <0.75 ***** 1 <0.80 * 1 <0.85 * 0 <0.90 3 <0.95 *** 1 <1.00 * _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj >0.500 66. 166 1 166 165 0 165 200813.6810 0.1264 0.6168 mean of all values = 0.0500 WORST FITTING LINES (line number=(o-c)/error): 38= -5.4 40= 3.7 8= 2.3 200= -2.3 24= 1.8 189= -1.7 199= -1.7 _______________________________________________________________________________