ASFIT version 1.XII.2010 _______________________________________________________________________________ CHF2Cl, 13.C _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 10204.1919469583990576211 +- 0.0004160907700941687 B = 4846.0221412674691237044 +- 0.0002133464665751876 C = 3503.3499027335237769876 +- 0.0002495254635970665 DJ = 0.0015497753483013324 +- 0.0000001537112029050 DJK = 0.0045761670439552040 +- 0.0000006929607116172 DK = 0.0048026748203912591 +- 0.0000007935218478895 dJ = 0.0004344892211897930 +- 0.0000000640975651299 dK = 0.0049636003843116150 +- 0.0000006624596271280 HJ = 0.0000000006008188232 +- 0.0000000000331409167 HJK = 0.0000000086887871630 +- 0.0000000001318903291 HKJ = -0.0000000010300000000 HK = 0.0000000055813670058 +- 0.0000000004787436573 hJ = 0.0000000003084210301 +- 0.0000000000162272209 hJK = 0.0000000054200000000 hK = 0.0000000729932219641 +- 0.0000000008765916336 Deviation of fit = 0.057859 Weighted deviation of fit = 0.980845 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ 1. 9 3 7 9 2 7 11057.8710 0.0205 0.0300 2. 17 5 13 17 4 13 11196.6380 0.0029 0.0300 3. 13 4 10 13 3 10 11553.3500 0.0106 0.0300 4. 6 3 4 6 2 4 22525.1500 -0.0602 0.0300 5. 2 1 1 1 0 1 24742.1500 0.0189 0.0300 6. 22 7 16 22 6 16 27993.6900 -0.0514 0.0300 7. 18 6 13 18 5 13 28845.5780 -0.0797 0.0300 8. 3 3 1 3 2 1 29202.4400 -0.1546 0.2000 9. 3 3 0 3 2 2 30299.2000 -0.1148 0.2000 10. 25 8 18 25 7 18 34976.9650 0.0141 0.0300 11. 3 1 2 2 0 2 35175.1500 0.0509 0.0300 12. 4 2 2 3 1 2 50438.5060 -0.0052 0.0250 13. 27 9 19 27 8 19 52970.4380 0.0107 0.0300 14. 23 8 16 23 7 16 53497.9600 0.0025 0.0300 15. 5 1 4 4 0 4 58953.1430 0.0105 0.0250 16. 18 7 12 18 6 12 59348.0700 -0.0261 0.0300 17. 5 2 3 4 1 3 59426.3750 0.0339 0.0250 18. 22 8 15 22 7 15 62011.8700 -0.0122 0.0300 19. 8 6 2 8 5 4 65386.3720 0.0293 0.0250 20. 5 2 4 4 1 4 66392.6530 -0.0055 0.0250 21. 16 7 10 16 6 10 69073.7400 0.0462 0.0300 22. 21 8 14 21 7 14 69318.2300 -0.0654 0.0300 23. 6 2 4 5 1 4 69377.6250 -0.0127 0.0250 24. 18 8 11 18 7 11 82465.8240 -0.0185 0.0300 25. 23 9 15 23 8 15 85420.4420 0.0604 0.0300 26. 16 8 9 16 7 9 86023.3690 0.0118 0.0300 27. 9 4 5 8 3 5 114098.1810 -0.0020 0.0250 28. 9 3 7 8 2 7 114541.1380 -0.0122 0.0250 29. 18 5 13 17 6 11 117371.9130 -0.0153 0.0250 30. 25 11 15 25 10 15 117926.6160 -0.0146 0.0250 31. 25 11 14 25 10 16 118495.4320 -0.0068 0.0250 32. 24 11 14 24 10 14 119353.7980 -0.0062 0.0250 33. 9 4 6 8 3 6 119604.4330 -0.0097 0.0250 34. 10 2 8 9 1 8 120142.8400 0.0081 0.0250 35. 10 4 6 9 3 6 121080.5180 -0.0103 0.0250 36. 22 11 11 22 10 13 121512.1860 -0.0017 0.0250 37. 21 11 10 21 10 12 122285.2800 -0.0148 0.0250 38. 34 13 21 34 12 23 135010.0680 -0.0019 0.0250 39. 27 7 21 26 8 19 135024.9010 0.0191 0.0250 40. 33 13 20 33 12 22 136429.6890 0.0103 0.0250 41. 32 13 20 32 12 20 136889.0040 0.0091 0.0250 42. 21 5 16 20 6 14 137220.3150 0.0112 0.0250 43. 12 4 8 11 3 8 137374.5270 0.0024 0.0250 44. 9 6 3 8 5 3 141603.1620 0.0089 0.0250 45. 9 6 4 8 5 4 141641.7480 -0.0093 0.0250 46. 11 5 6 10 4 6 143614.2710 -0.0253 0.0250 47. 11 5 7 10 4 7 147119.4110 -0.0314 0.0250 48. 13 4 9 12 3 9 147450.0000 0.0012 0.0250 49. 12 2 10 11 1 10 148489.6570 -0.0095 0.0250 50. 10 6 4 9 5 4 149864.7540 -0.0130 0.0250 51. 20 15 6 20 14 6 172822.1390 0.0018 0.0250 52. 19 15 5 19 14 5 173030.1210 0.0142 0.0250 53. 18 15 4 18 14 4 173208.5930 -0.0040 0.0250 54. 13 6 7 12 5 7 173230.0700 0.0044 0.0250 55. 10 8 2 9 7 2 174080.3820 0.0555 0.0250 56. 14 5 10 13 4 10 175944.7880 -0.0271 0.0250 57. 9 9 0 8 8 0 177654.2550 -0.0018 0.0250 58. 12 7 5 11 6 5 178670.9240 0.0109 0.0250 59. 12 7 6 11 6 6 178728.9140 0.0014 0.0250 60. 14 6 8 13 5 8 180090.9950 0.0051 0.0250 61. 16 5 11 15 4 11 180934.3450 0.0047 0.0250 62. 15 6 9 14 5 9 186387.4890 0.0135 0.0250 63. 13 7 6 12 6 6 186842.6180 0.0010 0.0250 64. 22 21 2 21 20 2 430597.1930 0.1251 0.0500 65. 35 8 28 34 7 28 431628.8470 -0.0319 0.0500 66. 36 10 27 35 9 27 433519.8710 -0.1024 0.0500 67. 39 12 27 38 11 27 434619.9660 0.0415 0.0500 68. 36 12 25 35 11 25 435229.0200 0.0196 0.0500 69. 24 20 4 23 19 4 435436.5280 0.0642 0.0500 70. 35 6 29 34 5 29 436640.2650 0.0023 0.0500 71. 36 8 28 35 7 28 438175.6900 0.0158 0.0500 72. 23 21 2 22 20 2 438995.5750 -0.0331 0.0500 73. 35 5 30 34 4 30 440868.9680 0.0148 0.0500 74. 35 6 30 34 5 30 440870.1930 -0.0468 0.0500 75. 34 13 22 33 12 22 430532.9130 0.0142 0.0500 76. 25 19 7 24 18 7 431858.4120 0.0087 0.0500 77. 28 17 12 27 16 12 432887.0330 -0.0544 0.0500 78. 31 15 16 30 14 16 433069.6770 0.0479 0.0500 79. 35 13 22 34 12 22 435670.7850 -0.0051 0.0500 80. 33 14 19 32 13 19 436133.6630 0.0026 0.0500 81. 27 18 10 26 17 10 436600.4260 0.0337 0.0500 82. 38 10 28 37 9 28 442217.5590 -0.0525 0.0500 83. 37 9 28 36 8 28 442411.4030 -0.0436 0.0500 84. 37 11 27 36 10 27 442641.1630 -0.0101 0.0500 85. 29 17 13 28 16 13 441188.4800 0.0114 0.0500 86. 40 12 28 39 11 28 444138.1860 0.0429 0.0500 87. 37 12 26 36 11 26 444674.3680 -0.0289 0.0500 88. 28 18 11 27 17 11 444943.4100 0.0163 0.0500 89. 36 8 29 35 7 29 445012.9800 -0.0062 0.0500 90. 31 16 16 30 15 16 445472.0880 -0.0125 0.0500 91. 36 13 24 35 12 24 445922.0790 -0.0030 0.0500 92. 37 13 24 36 12 24 446616.6160 0.0004 0.0500 93. 37 10 28 36 9 28 446677.6740 -0.0313 0.0500 94. 33 15 18 32 14 18 449144.2990 -0.0153 0.0500 95. 33 15 19 32 14 19 449150.7650 0.0221 0.0500 96. 36 7 30 35 6 30 449892.0600 -0.0991 0.0500 97. 23 22 1 22 21 1 450944.3140 -0.0466 0.0500 98. 35 14 21 34 13 21 451330.0320 -0.0125 0.0500 99. 35 14 22 34 13 22 451665.4830 0.0323 0.0500 100. 37 8 29 36 7 29 452127.9810 -0.0355 0.0500 101. 37 9 29 36 8 29 452745.4230 -0.0148 0.0500 102. 32 16 16 31 15 16 453635.5320 0.0862 0.0500 103. 37 13 25 36 12 25 453833.4610 0.0936 0.1500 104. 39 13 26 38 12 26 454448.5370 -0.0008 0.0500 105. 38 12 27 37 11 27 454767.7710 0.0162 0.0500 106. 40 11 29 39 10 29 456210.7920 -0.0569 0.0500 107. 41 12 29 40 11 29 456218.5120 0.0454 0.0500 108. 34 15 19 33 14 19 457081.6410 0.0176 0.0500 109. 34 15 20 33 14 20 457096.5340 -0.0255 0.0500 110. 38 9 29 37 8 29 457437.0530 0.0817 0.0500 111. 37 7 30 36 6 30 458305.0390 -0.0097 0.0500 112. 37 8 30 36 7 30 458368.7050 -0.0416 0.0500 113. 36 14 22 35 13 22 458617.9360 -0.0064 0.0500 114. 39 10 29 38 9 29 458967.9400 -0.0297 0.0500 115. 24 22 2 23 21 2 459340.6770 -0.0337 0.0500 116. 38 10 29 37 9 29 460040.5060 -0.0278 0.0500 117. 30 18 13 29 17 13 461583.3810 0.0502 0.0500 118. 38 13 26 37 12 26 462039.8520 0.0951 0.0500 119. 62 38 24 62 37 26 442144.3750 0.0302 0.0500 120. 49 15 34 48 15 33 442725.2290 -0.0533 0.0500 121. 59 14 45 59 13 47 444275.4630 -0.0906 0.1000 122. 64 21 44 64 18 46 435170.0670 0.0620 0.1000 123. 66 38 28 66 37 30 440347.7360 -0.1562 0.1000 124. 70 38 33 70 37 33 438207.9450 0.0229 0.1000 125. 51 37 14 51 36 16 433537.7840 0.0020 0.0500 126. 64 19 45 63 20 43 435284.4770 0.1378 0.1000 127. 68 18 50 67 19 48 439036.9560 -0.0526 0.1000 128. 57 17 41 57 14 43 362997.5690 -0.0435 0.0500 129. 41 31 10 41 30 12 363087.2730 0.0525 0.0500 130. 26 19 8 25 18 8 440235.4560 0.0182 0.0500 131. 34 14 21 33 13 21 443979.6500 -0.0190 0.0500 132. 40 12 28 39 11 28 444138.1860 0.0429 0.0500 133. 26 20 6 25 19 6 452209.3940 -0.0034 0.0500 134. 47 7 41 46 8 39 151953.4510 -0.0589 0.0500 135. 44 15 29 44 14 31 152235.2980 -0.2946 0.2000 136. 58 19 40 58 18 40 148257.1030 0.2278 0.1000 137. 3 2 2 3 1 2 14212.7460 -0.0123 0.0250 138. 5 2 3 4 3 1 16558.9380 0.0111 0.0250 139. 6 1 6 5 2 4 16056.9340 0.0009 0.0250 140. 8 3 6 8 2 6 14952.1150 -0.0311 0.0250 141. 8 4 4 7 5 2 15606.6980 -0.0299 0.0250 142. 12 4 9 12 3 9 16242.5980 0.0144 0.0250 143. 16 5 12 16 4 12 16276.1360 -0.0102 0.0250 144. 17 6 12 17 5 12 36204.5540 0.1124 0.2000 145. 20 6 15 20 5 15 15452.8210 0.0036 0.0250 146. 21 13 9 20 14 7 17545.4090 -0.0156 0.0250 147. 24 7 18 24 6 18 14097.9980 0.0205 0.0250 148. 25 16 10 24 17 8 15475.9400 -0.0160 0.0250 149. 28 8 21 28 7 21 12471.0760 0.0365 0.0250 150. 28 18 10 27 19 8 17079.1250 -0.0235 0.0250 151. 29 19 11 28 20 9 13433.0580 -0.0070 0.0250 152. 32 21 11 31 22 9 15041.0720 0.0064 0.0250 153. 35 10 26 35 9 26 14200.0380 -0.0126 0.0250 154. 36 24 13 35 25 11 13020.2870 0.0265 0.0250 155. 39 11 29 39 10 29 12039.4280 -0.0212 0.0250 156. 39 26 13 38 27 11 14635.0680 0.0360 0.0250 157. 42 12 31 42 11 31 15585.5100 -0.0456 0.0250 158. 42 28 15 41 29 13 16252.7590 0.0582 0.0250 159. 43 29 15 42 30 13 12632.9370 -0.0581 0.0250 160. 46 13 34 46 12 34 13058.1110 -0.0553 0.0250 161. 49 14 36 49 13 36 16688.8480 -0.1263 0.2000 162. 56 16 41 56 15 41 17562.0690 -0.2217 0.3000 ------------------------------------------------------------------------------------------------------ Sigma = 0.057859 162 Distinct lines in fit Sigma.w = 0.980845 149 Degrees of freedom A /MHz 10204.19194(41) LJK /mHz 0.0 B /MHz 4846.02214(21) LKKJ/mHz 0.0 C /MHz 3503.34990(24) LK /mHz 0.0 DJ /kHz 1.54977(15) lJ /mHz 0.0 DJK /kHz 4.57616(69) lJK /mHz 0.0 DK /kHz 4.80267(79) lKJ /mHz 0.0 dJ /kHz 0.434489(64) lK /mHz 0.0 dK /kHz 4.96360(66) PJ /microHz 0.0 HJ / Hz 0.000600(33) PJJK /microHz 0.0 HJK / Hz 0.00868(13) PJK /microHz 0.0 HKJ / Hz -0.00103 PKJ /microHz 0.0 HK / Hz 0.00558(47) PKKJ /microHz 0.0 hJ / Hz 0.000308(16) PK /microHz 0.0 hJK / Hz 0.00542 pJ /microHz 0.0 hK / Hz 0.07299(87) pJJK /microHz 0.0 LJ /mHz 0.0 pJK /microHz 0.0 LJJK/mHz 0.0 pKKJ /microHz 0.0 pK /microHz 0.0 CORRELATION COEFFICIENTS, C.ij: A B C DJ DJK DK dJ dK A 1.0000 B 0.4819 1.0000 C 0.0516 0.5609 1.0000 DJ 0.0145 0.5892 0.6583 1.0000 DJK 0.5230 0.0742 -0.0891 -0.5917 1.0000 DK 0.3619 0.0069 -0.2428 0.2597 -0.4182 1.0000 dJ 0.3831 0.3100 -0.4386 -0.4106 0.5471 -0.0955 1.0000 dK -0.1002 -0.1186 -0.1150 -0.0014 -0.1374 -0.0297 -0.1481 1.0000 HJ -0.0939 0.3858 0.4809 0.8729 -0.6303 0.3030 -0.3937 -0.3335 HJK 0.3417 0.0647 -0.0496 -0.4537 0.8318 -0.5680 0.4186 0.2782 HK 0.5387 0.0103 -0.2739 -0.1512 0.1591 0.7345 0.2413 -0.1935 hJ 0.3008 0.2184 -0.3741 -0.4195 0.5607 -0.2172 0.8769 0.2512 hK -0.3587 -0.0175 0.1855 0.4587 -0.6365 0.0619 -0.4863 -0.0375 HJ HJK HK hJ hK HJ 1.0000 HJK -0.6342 1.0000 HK -0.1124 -0.2233 1.0000 hJ -0.5669 0.6084 0.1392 1.0000 hK 0.5840 -0.4037 -0.5539 -0.6263 1.0000 Mean value of |C.ij|, i.ne.j = 0.3394 Mean value of C.ij, i.ne.j = 0.0382 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 8 <0.05 ******** 7 <0.10 ******* 7 <0.15 ******* 4 <0.20 **** 5 <0.25 ***** 4 <0.30 **** 5 <0.35 ***** 6 <0.40 ****** 6 <0.45 ****** 5 <0.50 ***** 3 <0.55 *** 8 <0.60 ******** 5 <0.65 ***** 1 <0.70 * 1 <0.75 * 0 <0.80 1 <0.85 * 2 <0.90 ** 0 <0.95 0 <1.00 _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj >0.500 127. 68 18 50 67 19 48 439036.9560 -0.0526 0.8943 134. 47 7 41 46 8 39 151953.4510 -0.0589 0.7387 126. 64 19 45 63 20 43 435284.4770 0.1378 0.7082 125. 51 37 14 51 36 16 433537.7840 0.0020 0.6612 128. 57 17 41 57 14 43 362997.5690 -0.0435 0.6191 122. 64 21 44 64 18 46 435170.0670 0.0620 0.6143 119. 62 38 24 62 37 26 442144.3750 0.0302 0.5072 mean of all values = 0.0802 WORST FITTING LINES (line number=(o-c)/error): 7= -2.7 64= 2.5 158= 2.3 159= -2.3 136= 2.3 55= 2.2 160= -2.2 _______________________________________________________________________________