ASFIT version 1.XII.2010 _______________________________________________________________________________ CBrClF2, ground state of the 81.Br 35.Cl species _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-S, representation-I.r : A = 3852.9005783856518974062 +- 0.0003217120913671979 B = 1683.6653945167533947824 +- 0.0002086540064741057 C = 1471.8195796462002817862 +- 0.0001744354764735943 DJ = 0.0001951533698082434 +- 0.0000000241751170370 DJK = 0.0000729386763791742 +- 0.0000001303548181066 DK = 0.0010948588523335375 +- 0.0000002458109620762 d1 = -0.0000383540057344375 +- 0.0000000079582912011 d2 = -0.0000029527156624309 +- 0.0000000027222853447 HJ = 0.0000000000119039477 +- 0.0000000000010314232 HJK = 0.0000000002508719074 +- 0.0000000000182045082 HKJ = -0.0000000012392133343 +- 0.0000000000577524191 HK = 0.0000000027276392574 +- 0.0000000001091235838 h1 = 0.0000000000079268896 h2 = 0.0000000000025988648 h3 = 0.0000000000001837208 Deviation of fit = 0.040133 Weighted deviation of fit = 0.743897 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ 1. 12 7 6 11 6 5 67451.1640 0.1056 0.0750 2. 9 9 1 8 8 0 67076.1040 0.0702 0.0750 3. 13 6 7 12 5 8 66021.1240 0.0698 0.0750 4. 13 6 8 12 5 7 66005.5660 -0.0178 0.0750 5. 10 8 3 9 7 2 65690.6370 -0.0448 0.0750 6. 11 7 5 10 6 4 64298.7070 0.0980 0.0750 7. 12 6 6 11 5 7 62882.9060 0.0390 0.0750 8. 12 6 7 11 5 6 62876.5360 0.0628 0.0750 9. 9 8 2 8 7 1 62531.2180 -0.0655 0.0750 10. 13 5 8 12 4 9 61500.2040 0.0224 0.0750 11. 10 7 4 9 6 3 61143.1540 0.0719 0.0750 12. 11 6 5 10 5 6 59738.8760 0.0492 0.0750 13. 11 6 6 10 5 5 59736.4850 0.0592 0.0750 14. 8 8 1 7 7 0 59371.4150 0.1177 0.0750 15. 12 5 7 11 4 8 58332.9180 0.0280 0.0750 16. 12 5 8 11 4 7 58177.5710 0.0757 0.0750 17. 9 7 3 8 6 2 57985.4630 0.0866 0.0750 18. 10 6 4 9 5 5 56589.4860 -0.0950 0.0750 19. 10 6 5 9 5 4 56588.7850 0.0040 0.0750 20. 11 5 6 10 4 7 55179.3690 0.0133 0.0750 21. 11 5 7 10 4 6 55106.2260 0.0597 0.0750 22. 8 7 2 7 6 1 54826.3160 0.0718 0.0750 23. 10 5 5 9 4 6 52030.3700 -0.0186 0.0750 24. 10 5 6 9 4 5 51998.8280 -0.0496 0.0750 25. 7 7 1 6 6 0 51666.2730 -0.0353 0.0750 26. 8 6 3 7 5 2 50279.5470 0.0446 0.0750 27. 52 14 39 51 14 38 165988.2410 -0.0364 0.0350 28. 52 16 36 51 16 35 165501.0420 -0.0010 0.0350 29. 52 16 37 51 16 36 165501.0420 0.0399 0.0350 30. 97 31 66 96 31 65 307952.7580 -0.0074 0.0500 31. 23 21 3 22 20 2 165819.6060 -0.0307 0.0350 32. 28 25 4 27 24 3 199766.6220 -0.0005 0.0500 33. 29 29 1 28 28 0 221068.3250 -0.0247 0.0500 34. 29 24 5 28 23 6 198386.6270 -0.0236 0.0500 35. 30 29 1 29 28 2 224226.3500 0.0088 0.0500 36. 30 16 15 29 15 14 165177.8220 0.0071 0.0350 37. 31 28 4 30 27 3 222849.3080 -0.0067 0.0500 38. 31 27 4 30 26 5 218313.6290 -0.0192 0.0500 39. 32 27 6 31 26 5 221471.0720 0.0015 0.0500 40. 32 31 2 31 30 1 239609.0300 -0.0087 0.0500 41. 33 30 4 32 29 3 238233.2490 0.0011 0.0500 42. 33 26 7 32 25 8 220091.2780 -0.0104 0.0500 43. 34 26 9 33 25 8 223247.8040 -0.0042 0.0500 44. 34 25 9 33 24 10 218709.5800 0.0846 0.0500 45. 34 22 12 33 21 13 205085.8440 -0.0192 0.0350 46. 35 25 11 34 24 10 221865.1530 -0.0097 0.0500 47. 36 24 13 35 23 12 220479.5050 0.0318 0.0500 48. 36 28 8 35 27 9 238634.0040 -0.0096 0.0500 49. 37 23 14 36 22 15 219089.6100 -0.0005 0.0500 50. 37 24 13 36 23 14 223633.2490 0.0034 0.0500 51. 37 19 18 36 18 19 200881.5390 -0.0201 0.0500 52. 38 18 20 37 17 21 199454.4980 0.0001 0.0500 53. 38 23 15 37 22 16 222241.5340 0.0047 0.0500 54. 38 37 1 37 36 2 285732.0620 -0.0370 0.0500 55. 39 26 13 38 25 14 239023.0530 0.0246 0.0500 56. 39 22 18 38 21 17 220843.2990 -0.0117 0.0500 57. 40 22 19 39 21 18 223991.4520 0.0062 0.0500 58. 40 21 19 39 20 20 219435.9520 0.0069 0.0500 59. 40 22 18 39 21 19 223991.4310 -0.0148 0.0500 60. 40 17 24 39 16 23 201130.6860 -0.0240 0.0500 61. 40 25 15 39 24 16 237634.1720 -0.0031 0.0500 62. 41 21 20 40 20 21 222580.2300 -0.0004 0.0500 63. 41 16 26 40 15 25 199628.9110 0.0238 0.0500 64. 42 20 22 41 19 23 221154.5250 -0.0218 0.0500 65. 42 38 5 41 37 4 302882.8010 -0.0024 0.0500 66. 42 42 1 41 41 0 320980.1490 0.0403 0.0500 67. 42 34 8 41 33 9 284768.6400 0.1165 0.0500 68. 42 39 4 41 38 3 307408.6590 -0.0658 0.0500 69. 42 24 19 41 23 18 239389.2920 -0.0243 0.0500 70. 43 19 24 42 18 25 219708.0580 0.0336 0.0500 71. 43 23 20 42 22 21 237984.9490 -0.0123 0.0500 72. 43 20 23 42 19 24 224291.3480 -0.0021 0.0500 73. 43 15 29 42 14 28 201148.0090 -0.0273 0.0500 74. 44 19 26 43 18 25 222836.8250 -0.0125 0.0500 75. 44 41 3 43 40 4 322767.9280 0.0016 0.0500 76. 44 38 7 43 37 6 309193.1720 -0.0124 0.0500 77. 45 40 6 44 39 5 321398.9840 0.0107 0.0500 78. 45 37 8 44 36 9 307820.7410 0.0149 0.0500 79. 45 22 23 44 21 24 239710.1000 -0.0090 0.0500 80. 45 32 14 44 31 13 285166.8090 -0.0343 0.0500 81. 45 36 10 44 35 9 303292.3520 -0.0265 0.0500 82. 46 21 26 45 20 25 238273.6250 -0.0056 0.0500 83. 46 18 29 45 17 28 224462.2330 -0.0026 0.0500 84. 46 17 30 45 16 29 219810.0730 0.0073 0.0500 85. 47 17 31 46 16 30 222906.3190 -0.0005 0.0500 86. 47 16 32 46 15 31 218194.1150 0.0039 0.0500 87. 48 16 33 47 15 32 221264.8680 0.0404 0.0500 88. 48 35 14 47 34 13 308223.3890 -0.0622 0.0500 89. 48 30 18 47 29 19 285549.6800 0.0063 0.0500 90. 48 38 11 47 37 10 321810.1840 0.0167 0.0500 91. 49 39 11 48 38 10 329490.0730 0.0036 0.0500 92. 49 16 33 48 15 34 224327.5400 -0.0697 0.0500 93. 49 33 16 48 32 17 302310.7120 0.0427 0.0500 94. 49 15 34 48 14 35 219486.8150 -0.0064 0.0500 95. 49 15 35 48 14 34 219484.8540 0.0678 0.0500 96. 49 19 31 48 18 30 238431.0480 -0.0233 0.0500 97. 50 37 14 49 36 13 323588.3950 -0.0066 0.0500 98. 50 9 42 49 8 41 164066.7440 0.0111 0.0350 99. 51 9 43 50 8 42 165906.8870 -0.0217 0.0350 100. 52 17 36 51 16 35 238292.6690 0.0129 0.0500 101. 52 37 16 51 36 15 329892.3530 -0.0874 0.0500 102. 52 31 22 51 30 21 302685.9200 -0.0215 0.0500 103. 53 35 19 52 34 18 323981.2970 0.0825 0.0500 104. 53 6 47 52 7 46 165313.6960 0.0237 0.0350 105. 53 7 47 52 6 46 165351.9450 -0.0217 0.0350 106. 54 5 50 53 4 49 165296.7970 -0.0543 0.0450 107. 54 34 21 53 33 20 322596.6870 0.0965 0.0500 108. 54 4 50 53 5 49 165296.7970 0.0337 0.0450 109. 55 35 20 54 34 21 330280.1690 -0.0166 0.0500 110. 55 30 26 54 29 25 307580.0590 0.0097 0.0500 111. 55 25 30 54 24 31 284779.7860 -0.0253 0.0500 112. 55 29 27 54 28 26 303030.6810 -0.0561 0.0500 113. 55 3 53 54 2 52 165365.1820 -0.0189 0.0350 114. 56 1 56 55 0 55 165464.8960 -0.0088 0.0350 115. 57 32 25 56 31 26 322958.9450 0.0107 0.0500 116. 58 31 28 57 30 27 321556.4800 -0.0076 0.0500 117. 58 27 32 57 26 31 303323.6250 -0.0790 0.0500 118. 58 28 31 57 27 30 307890.7710 -0.0030 0.0500 119. 58 23 36 57 22 35 284951.9660 -0.0655 0.0500 120. 60 30 31 59 29 30 323283.9560 -0.0394 0.0500 121. 61 21 41 60 20 40 284912.9690 0.0051 0.0500 122. 61 29 32 60 28 33 321858.9610 0.0252 0.0500 123. 61 26 35 60 25 36 308125.6000 -0.0144 0.0500 124. 62 30 32 61 29 33 329556.2750 -0.0128 0.0500 125. 63 28 36 62 27 35 323547.3370 -0.0267 0.0500 126. 64 24 41 63 23 40 308224.7650 -0.0451 0.0500 127. 64 27 37 63 26 38 322083.6170 0.0104 0.0500 128. 65 27 39 64 26 38 325202.5330 -0.0283 0.0500 129. 66 26 40 65 25 41 323705.2880 0.0796 0.0500 130. 66 18 48 65 17 49 285333.3610 -0.0316 0.0500 131. 67 21 47 66 20 46 303271.4090 -0.0005 0.0500 132. 67 25 42 66 24 43 322172.7560 0.1186 0.0500 133. 68 26 43 67 25 42 329917.2910 0.0191 0.0500 134. 69 21 49 68 20 48 309335.6370 -0.0282 0.0500 135. 69 2 68 68 1 67 205070.4970 -0.0070 0.0300 136. 69 24 46 68 23 45 323674.9640 0.0218 0.0500 137. 70 8 62 69 9 61 218128.7490 0.0062 0.0500 138. 70 9 61 69 10 60 219663.6510 0.0125 0.0500 139. 70 9 62 69 8 61 218132.5050 0.0133 0.0500 140. 71 24 48 70 23 47 329824.3660 -0.0240 0.0500 141. 71 9 63 70 8 62 221056.3530 0.0196 0.0500 142. 71 6 65 70 7 64 218088.0910 -0.0038 0.0500 143. 71 9 62 70 10 61 222587.0370 0.0074 0.0500 144. 71 10 62 70 9 61 222615.5590 0.0209 0.0500 145. 71 8 63 70 9 62 221053.9130 -0.0052 0.0500 146. 71 7 64 70 8 63 219556.4340 0.0855 0.0500 147. 71 8 64 70 7 63 219556.4340 -0.0810 0.0500 148. 72 19 54 71 18 53 308107.4030 -0.0216 0.0500 149. 72 22 51 71 21 50 323287.9450 0.0754 0.0500 150. 72 7 65 71 8 64 222485.7640 0.0565 0.0500 151. 72 6 66 71 7 65 221020.0040 -0.0160 0.0500 152. 72 4 68 71 5 67 218139.5760 -0.0182 0.0500 153. 72 5 67 71 6 66 219573.3840 0.0072 0.0500 154. 73 6 67 72 7 66 223951.9090 0.0325 0.0500 155. 73 4 69 72 5 68 221073.8860 0.0035 0.0500 156. 73 5 68 72 6 67 222506.7810 0.0484 0.0500 157. 73 6 67 72 7 66 223951.9090 0.0325 0.0500 158. 73 4 70 72 3 69 219649.2730 0.0073 0.0500 159. 73 3 71 72 2 70 218229.9620 -0.0038 0.0500 160. 74 1 74 73 0 73 218334.7600 0.0210 0.0500 161. 74 22 53 73 21 52 329324.1530 0.0015 0.0500 162. 74 4 70 73 5 69 224007.9690 -0.0072 0.0500 163. 74 2 73 73 1 72 219749.1000 -0.0223 0.0500 164. 74 2 72 73 3 71 221165.0000 0.0018 0.0500 165. 74 4 70 73 5 69 224007.9720 -0.0042 0.0500 166. 74 4 71 73 3 70 222584.0050 0.0774 0.0500 167. 74 2 72 73 3 71 221165.0050 0.0068 0.0500 168. 75 1 74 74 2 73 222684.1840 -0.0040 0.0500 169. 75 0 75 74 1 74 221270.0150 0.0100 0.0500 170. 75 3 73 74 2 72 224099.8000 -0.0081 0.0300 171. 76 10 67 75 9 66 237198.8010 -0.0063 0.0500 172. 76 1 76 75 0 75 224205.0430 -0.0031 0.0500 173. 76 9 67 75 10 66 237195.3670 -0.0135 0.0500 174. 77 7 70 76 8 69 237133.1870 0.0241 0.0500 175. 78 6 72 77 7 71 238609.6830 0.0414 0.0500 176. 78 5 73 77 6 72 237170.9950 -0.0061 0.0500 177. 79 4 75 78 5 74 238675.3580 0.0079 0.0500 178. 79 3 76 78 4 75 237253.9280 0.0076 0.0500 179. 80 2 78 79 3 77 238770.4170 0.0080 0.0500 180. 80 2 79 79 1 78 237356.0700 0.0107 0.0500 181. 81 0 81 80 1 80 238876.7260 -0.0481 0.0500 182. 90 14 76 89 15 75 285670.2500 -0.0057 0.0500 183. 91 12 79 90 13 78 285605.8430 -0.0546 0.0500 184. 91 13 79 90 12 78 285614.3470 -0.0207 0.0500 185. 92 10 82 91 11 81 285452.4370 0.0146 0.0500 186. 93 8 85 92 9 84 285434.7300 -0.0380 0.0500 187. 94 6 88 93 7 87 285485.3770 0.0117 0.0500 188. 95 5 91 94 4 90 285570.9530 -0.0154 0.0500 189. 96 3 94 95 2 93 285673.8230 -0.0092 0.0500 190. 97 15 82 96 16 81 307770.2470 0.0018 0.0500 191. 97 0 97 96 1 96 285783.6910 0.0165 0.0500 192. 99 8 91 98 9 90 302986.2630 -0.0338 0.0500 193. 100 7 94 99 6 93 303048.1530 -0.0156 0.0500 194. 101 8 94 100 7 93 307400.4970 -0.0544 0.0500 195. 101 5 97 100 4 96 303138.8190 -0.0370 0.0500 196. 102 2 100 101 3 99 303244.0620 -0.0252 0.0500 197. 102 6 97 101 5 96 307480.7770 -0.0179 0.0500 198. 103 4 100 102 3 99 307580.8760 -0.0257 0.0500 199. 103 1 103 102 0 102 303355.1870 -0.0556 0.0500 200. 104 11 93 103 12 92 321974.9530 0.0687 0.0500 201. 104 2 103 103 1 102 307690.3320 -0.0193 0.0500 202. 104 2 102 103 3 101 309098.3810 -0.0170 0.0500 203. 105 9 96 104 10 95 321970.0950 0.0686 0.0500 204. 105 10 95 104 11 94 323422.9930 -0.0030 0.0500 205. 105 0 105 104 1 104 309210.0110 0.0148 0.0500 206. 106 9 98 105 8 97 323452.8380 0.0242 0.0500 207. 107 7 101 106 6 100 323525.1180 0.0163 0.0500 208. 107 5 102 106 6 101 322108.5920 0.0635 0.0500 209. 108 8 100 107 9 99 329297.9450 -0.0865 0.0500 210. 108 4 104 107 5 103 323620.7860 -0.0312 0.0500 211. 109 1 108 108 2 107 322322.0370 0.0676 0.0500 212. 109 3 107 108 2 106 323728.7080 0.1018 0.0500 213. 109 1 109 108 0 108 320915.7270 0.0201 0.0500 214. 109 6 103 108 7 102 329372.8740 -0.0176 0.0500 215. 110 2 109 109 1 108 325247.3710 0.0516 0.0500 216. 110 0 110 109 1 109 323841.3300 0.0037 0.0500 217. 110 5 106 109 4 105 329469.8910 -0.0169 0.0500 218. 111 3 109 110 2 108 329578.3410 -0.0576 0.0500 219. 112 0 112 111 1 111 329691.5460 -0.0280 0.0500 220. 57 37 20 57 36 21 165445.4290 0.0155 0.0350 221. 65 37 28 65 36 29 165251.1570 0.0188 0.0350 222. 72 37 35 72 36 36 165012.3110 0.0161 0.0350 223. 86 37 49 86 36 50 164277.4360 -0.0243 0.0350 224. 86 50 36 86 49 37 223911.8870 0.0071 0.0350 225. 87 50 37 87 49 38 223884.1450 -0.0014 0.0350 226. 88 37 51 88 36 52 164138.0960 0.0154 0.0350 227. 88 50 38 88 49 39 223855.4680 -0.0072 0.0350 228. 89 50 39 89 49 40 223825.8400 -0.0049 0.0350 229. 89 37 52 89 36 53 164064.6680 0.0005 0.0350 ------------------------------------------------------------------------------------------------------ Sigma = 0.040133 229 Distinct lines in fit Sigma.w = 0.743897 217 Degrees of freedom A /MHz 3852.90057(32) LJK /mHz 0.0 B /MHz 1683.66539(20) LKKJ/mHz 0.0 C /MHz 1471.81957(17) LK /mHz 0.0 DJ /kHz 0.195153(24) l1 /mHz 0.0 DJK /kHz 0.07293(13) l2 /mHz 0.0 DK /kHz 1.09485(24) l3 /mHz 0.0 d1 /kHz -0.0383540(79) l4 /mHz 0.0 d2 /kHz -0.0029527(27) PJ /microHz 0.0 HJ / Hz 0.0000119(10) PJJK /microHz 0.0 HJK / Hz 0.000250(18) PJK /microHz 0.0 HKJ / Hz -0.001239(57) PKJ /microHz 0.0 HK / Hz 0.00272(10) PKKJ /microHz 0.0 h1 / Hz 0.0000079268896000 PK /microHz 0.0 h2 / Hz 0.0000025988648000 p1 /microHz 0.0 h3 / Hz 0.0000001837208000 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 -0.2024 1.0000 C -0.3367 0.5338 1.0000 DJ -0.2685 0.7985 0.8347 1.0000 DJK 0.5610 -0.0469 -0.0476 -0.1932 1.0000 DK 0.4609 -0.1954 -0.3875 -0.1602 -0.4128 1.0000 d1 -0.1465 -0.4916 0.2662 -0.2341 0.0936 -0.2957 1.0000 d2 0.0296 -0.3711 0.1930 -0.1950 0.2790 -0.1955 0.7200 1.0000 HJ -0.3683 0.5056 0.8912 0.8377 -0.2487 -0.2628 0.2835 0.0683 HJK 0.4204 0.2275 0.0156 0.1809 0.5789 -0.0108 -0.4239 0.0883 HKJ -0.1398 -0.1571 0.0769 -0.2214 0.1010 -0.4036 0.5484 0.0950 HK 0.3087 0.0136 -0.2290 0.0683 -0.2683 0.7627 -0.4916 -0.1437 HJ HJK HKJ HK HJ 1.0000 HJK -0.1954 1.0000 HKJ 0.1559 -0.7124 1.0000 HK -0.2265 0.4658 -0.8856 1.0000 Mean value of |C.ij|, i.ne.j = 0.3187 Mean value of C.ij, i.ne.j = 0.0287 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 6 <0.05 ****** 6 <0.10 ****** 4 <0.15 **** 10 <0.20 ********** 7 <0.25 ******* 7 <0.30 ******* 2 <0.35 ** 3 <0.40 *** 4 <0.45 **** 4 <0.50 **** 3 <0.55 *** 2 <0.60 ** 0 <0.65 0 <0.70 2 <0.75 ** 2 <0.80 ** 2 <0.85 ** 2 <0.90 ** 0 <0.95 0 <1.00 _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj >0.500 30. 97 31 66 96 31 65 307952.7580 -0.0074 0.7285 98. 50 9 42 49 8 41 164066.7440 0.0111 0.5126 mean of all values = 0.0524 WORST FITTING LINES (line number=(o-c)/error): 132= 2.4 67= 2.3 212= 2.0 107= 1.9 101= -1.7 209= -1.7 146= 1.7 _______________________________________________________________________________