ASFIT version 1.XII.2010 _______________________________________________________________________________ CBrClF2, ground state of the 79.Br 37.Cl species _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-S, representation-I.r : A = 3804.6427406863335818343 +- 0.0010122688209208983 B = 1668.0906451460814423626 +- 0.0012973015987256247 C = 1452.9065152992448020086 +- 0.0005308367711091598 DJ = 0.0001948836463587292 +- 0.0000000872601240938 DJK = 0.0000134111405615389 +- 0.0000004299912998276 DK = 0.0011731043425065449 +- 0.0000010210707654790 d1 = -0.0000396550637166106 +- 0.0000000382507329340 d2 = -0.0000029807407403473 +- 0.0000000078836170948 HJ = 0.0000000000155163363 +- 0.0000000000025048608 HJK = 0.0000000001826400953 +- 0.0000000000768928011 HKJ = -0.0000000010534295103 +- 0.0000000002210335118 HK = 0.0000000030378880612 +- 0.0000000002689740133 h1 = 0.0000000000079268896 h2 = 0.0000000000025988648 h3 = 0.0000000000001837208 Deviation of fit = 0.040348 Weighted deviation of fit = 0.771542 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ 1. 8 8 1 7 7 0 58630.2810 0.0040 0.0750 2. 9 8 1 8 7 2 61755.9680 -0.0459 0.0750 3. 9 9 1 8 8 0 66238.4940 0.0070 0.0750 4. 9 7 3 8 6 2 57272.3780 0.0504 0.0750 5. 10 8 3 9 7 2 64881.0770 -0.0624 0.0750 6. 10 7 4 9 6 3 60395.6910 0.0139 0.0750 7. 11 6 6 10 5 5 59015.9480 0.0572 0.0750 8. 11 7 5 10 6 4 63516.7720 0.0242 0.0750 9. 11 6 5 10 5 6 59018.6470 0.0114 0.0750 10. 12 7 5 11 6 6 66634.7080 -0.0651 0.0750 11. 12 6 6 11 5 7 62127.8630 0.0122 0.0750 12. 12 5 7 11 4 8 57644.1110 0.0840 0.0750 13. 12 6 7 11 5 6 62120.5470 0.0029 0.0750 14. 13 6 7 12 5 8 65231.2110 0.0620 0.0750 15. 13 5 9 12 4 8 60442.8290 0.0029 0.0750 16. 13 6 8 12 5 7 65213.4760 -0.0024 0.0750 17. 14 5 10 13 4 9 63327.5220 -0.0153 0.0750 18. 14 5 9 13 4 10 63951.3840 -0.0399 0.0750 19. 25 20 5 24 19 6 165525.8910 -0.0962 0.0500 20. 28 18 10 27 17 11 165930.9910 -0.0815 0.0500 21. 29 25 5 28 24 4 200405.7770 0.0299 0.0500 22. 30 29 2 29 28 1 221423.0480 0.0085 0.0500 23. 31 28 3 30 27 4 220074.7110 -0.0033 0.0500 24. 31 28 3 30 27 4 220074.7220 0.0077 0.0500 25. 32 28 5 31 27 4 223198.2840 0.0056 0.0500 26. 32 27 5 31 26 6 218725.1030 0.0138 0.0500 27. 33 27 7 32 26 6 221848.2170 -0.0019 0.0500 28. 34 30 4 33 29 5 238388.6970 0.0018 0.0500 29. 34 26 8 33 25 9 220496.3190 -0.0111 0.0500 30. 35 26 10 34 25 9 223618.3760 -0.0172 0.0500 31. 35 29 7 34 28 6 237040.0110 0.0083 0.0500 32. 35 25 11 34 24 10 219142.0610 0.0119 0.0500 33. 36 20 17 35 19 16 199845.6590 0.0080 0.0500 34. 37 19 18 36 18 19 198461.4870 0.0049 0.0500 35. 37 24 13 36 23 14 220904.2360 0.0404 0.0500 36. 37 28 10 36 27 9 238811.4390 -0.0329 0.0500 37. 38 24 14 37 23 15 224023.0480 0.0008 0.0500 38. 39 22 18 38 21 17 218169.7300 0.0064 0.0500 39. 40 17 24 39 16 23 198726.2060 0.0112 0.0500 40. 40 22 18 39 21 19 221283.4760 0.0068 0.0500 41. 40 26 15 39 25 14 239220.5100 0.0402 0.0500 42. 41 21 20 40 20 21 219899.2210 0.0367 0.0500 43. 42 16 26 41 15 27 200319.0970 0.1048 0.0500 44. 42 20 22 41 19 23 218499.7290 0.0122 0.0500 45. 42 40 3 41 39 2 308032.7200 0.0149 0.0500 46. 43 24 19 42 23 20 239603.0390 -0.0157 0.0500 47. 43 38 5 42 37 6 302229.5490 -0.0278 0.0500 48. 43 20 24 42 19 23 221601.6010 0.0040 0.0500 49. 44 19 26 43 18 25 220171.9090 0.0423 0.0500 50. 45 19 27 44 18 26 223262.1600 -0.0197 0.0500 51. 47 17 31 46 16 30 220247.7320 -0.0463 0.0500 52. 48 16 33 47 15 32 218620.8680 0.0205 0.0500 53. 48 20 28 47 19 29 237070.9160 -0.0081 0.0500 54. 48 17 32 47 16 31 223300.9080 -0.0137 0.0500 55. 50 15 36 49 14 35 219822.8350 -0.0698 0.0500 56. 51 18 34 50 17 33 237098.2810 0.0397 0.0500 57. 51 34 17 50 33 18 309319.0770 0.0009 0.0500 58. 52 32 21 51 31 20 303487.9480 -0.0960 0.0500 59. 52 33 20 51 32 19 307962.9820 0.0322 0.0500 60. 53 31 22 52 30 23 302124.2270 -0.0034 0.0500 61. 54 35 19 53 34 20 323139.2560 0.0109 0.0500 62. 56 35 22 55 34 21 329369.2050 -0.0005 0.0500 63. 56 29 28 55 28 27 302483.8720 0.0420 0.0500 64. 57 33 25 56 32 24 323531.6080 0.0319 0.0500 65. 58 32 27 57 31 26 322161.4640 -0.0292 0.0500 66. 59 33 26 58 32 27 329752.9070 0.0019 0.0500 67. 59 27 32 58 26 33 302784.9920 -0.0812 0.0500 68. 61 30 31 60 29 32 322499.5200 0.0629 0.0500 69. 62 26 37 61 25 36 307530.9760 0.0181 0.0500 70. 64 25 39 63 24 40 309134.4280 -0.0851 0.0500 71. 65 23 42 64 22 43 302994.7950 0.0203 0.0500 72. 65 24 42 64 23 41 307614.6370 0.0341 0.0500 73. 66 6 61 65 5 60 199488.0990 -0.0121 0.0500 74. 67 4 64 66 3 63 199513.8910 -0.0232 0.0500 75. 67 5 63 66 4 62 200944.1520 -0.0240 0.0500 76. 68 3 66 67 2 65 200988.7580 -0.0102 0.0500 77. 68 2 67 67 1 66 199569.0760 0.0084 0.0500 78. 69 1 69 68 0 68 201050.0390 -0.0177 0.0500 79. 70 24 47 69 23 46 322858.6200 -0.0102 0.0500 80. 70 11 59 69 12 58 219450.4900 -0.0070 0.0500 81. 71 11 61 70 10 60 221627.3840 0.0402 0.0500 82. 71 9 62 70 10 61 219915.0540 0.0144 0.0500 83. 71 8 63 70 9 62 218382.6620 -0.0530 0.0500 84. 71 9 63 70 8 62 218384.1950 -0.0228 0.0500 85. 72 6 66 71 7 65 218313.1540 0.0236 0.0500 86. 72 7 65 71 8 64 219778.7620 0.0078 0.0500 87. 73 4 69 72 5 68 218326.8870 -0.0412 0.0500 88. 73 7 66 72 8 65 222670.6940 -0.1035 0.0500 89. 73 7 67 72 6 66 221207.4760 -0.0040 0.0500 90. 74 3 72 73 2 71 218376.3420 0.0185 0.0500 91. 74 7 68 73 6 67 224101.7610 0.0202 0.0500 92. 74 5 70 73 4 69 221223.4220 0.0050 0.0500 93. 74 5 69 73 6 68 222656.9770 0.0032 0.0500 94. 75 2 74 74 1 73 219855.6170 0.0283 0.0500 95. 75 3 73 74 2 72 221273.5220 0.0148 0.0500 96. 75 1 75 74 0 74 218439.0340 -0.0073 0.0500 97. 75 3 72 74 4 71 222694.2650 0.0181 0.0500 98. 75 5 71 74 4 70 224119.7340 0.0239 0.0500 99. 76 3 74 75 2 73 224170.4770 0.0065 0.0500 100. 76 1 75 75 2 74 222752.8090 0.0068 0.0500 101. 76 1 76 75 0 75 221336.4499 -0.0038 0.0500 102. 77 0 77 76 1 76 224233.6620 0.0184 0.0500 103. 78 8 70 77 9 69 238604.3040 0.0384 0.0500 104. 78 7 71 77 8 70 237131.2270 0.0195 0.0500 105. 79 5 74 78 6 73 237132.4380 -0.0850 0.0500 106. 79 6 73 78 7 72 238571.3510 0.0218 0.0500 107. 80 5 76 79 4 75 238598.0930 0.0190 0.0500 108. 80 4 77 79 3 76 237175.1120 0.0204 0.0500 109. 81 2 80 80 1 79 237235.4520 0.0030 0.0500 110. 81 2 79 80 3 78 238651.8790 0.0086 0.0500 111. 82 0 82 81 1 81 238716.1780 0.0249 0.0500 112. 100 8 92 99 9 91 302157.0520 0.0377 0.0500 113. 101 11 91 100 10 90 307950.4160 -0.0140 0.0500 114. 102 9 94 101 8 93 307930.6320 -0.0040 0.0500 115. 103 7 97 102 6 96 307956.9750 -0.0150 0.0500 116. 103 7 96 102 8 95 309383.3210 0.0061 0.0500 117. 105 4 102 104 3 101 309483.9840 -0.0156 0.0500 118. 105 3 103 104 2 102 308072.6500 -0.1158 0.0500 119. 106 10 96 105 11 95 322366.4210 0.0530 0.0500 120. 106 1 106 105 0 105 308142.2440 -0.0310 0.0500 121. 107 13 94 106 14 93 329707.3300 0.0199 0.0500 122. 107 9 99 106 8 98 322360.3950 0.0681 0.0500 123. 108 7 102 107 6 101 322393.3310 -0.0603 0.0500 124. 108 11 97 107 12 96 329594.2210 -0.0344 0.0500 125. 109 10 100 108 9 99 329566.8130 -0.0226 0.0500 126. 109 3 106 108 4 105 321036.7130 0.0993 0.0500 127. 110 3 108 109 2 107 322514.3430 0.0528 0.0500 128. 110 2 109 109 1 108 321105.5530 0.0504 0.0500 129. 110 7 103 109 8 102 329587.2930 -0.0460 0.0500 130. 111 1 111 110 0 110 322584.9120 -0.0181 0.0500 131. 112 3 109 111 4 108 329697.6620 -0.0286 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.040348 131 Distinct lines in fit Sigma.w = 0.771542 119 Degrees of freedom A /MHz 3804.6427(10) LJK /mHz 0.0 B /MHz 1668.0906(12) LKKJ/mHz 0.0 C /MHz 1452.90651(53) LK /mHz 0.0 DJ /kHz 0.194883(87) l1 /mHz 0.0 DJK /kHz 0.01341(42) l2 /mHz 0.0 DK /kHz 1.1731(10) l3 /mHz 0.0 d1 /kHz -0.039655(38) l4 /mHz 0.0 d2 /kHz -0.0029807(78) PJ /microHz 0.0 HJ / Hz 0.0000155(25) PJJK /microHz 0.0 HJK / Hz 0.000182(76) PJK /microHz 0.0 HKJ / Hz -0.00105(22) PKJ /microHz 0.0 HK / Hz 0.00303(26) 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 -0.4228 1.0000 C -0.3762 0.1536 1.0000 DJ -0.5344 0.8008 0.6606 1.0000 DJK 0.4554 0.3805 -0.1099 0.1199 1.0000 DK 0.8034 -0.6189 -0.3487 -0.6150 -0.1047 1.0000 d1 0.2854 -0.8733 0.1471 -0.6358 -0.2858 0.4316 1.0000 d2 0.1895 -0.4563 0.2381 -0.3404 0.1478 0.0877 0.7300 1.0000 HJ -0.4172 0.1079 0.9558 0.6135 -0.2680 -0.2925 0.1938 0.1658 HJK -0.1381 0.7919 0.1082 0.6327 0.6656 -0.5249 -0.7235 -0.1074 HKJ 0.6929 -0.5058 -0.1547 -0.5087 0.2564 0.6058 0.4811 0.1337 HK 0.4844 -0.2038 -0.2735 -0.2547 -0.1224 0.7186 0.0573 0.0317 HJ HJK HKJ HK HJ 1.0000 HJK -0.0643 1.0000 HKJ -0.1080 -0.4948 1.0000 HK -0.2714 -0.0772 -0.0491 1.0000 Mean value of |C.ij|, i.ne.j = 0.3729 Mean value of C.ij, i.ne.j = 0.0310 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 2 <0.05 ** 4 <0.10 **** 12 <0.15 ************ 5 <0.20 ***** 2 <0.25 ** 8 <0.30 ******** 2 <0.35 ** 2 <0.40 ** 3 <0.45 *** 5 <0.50 ***** 4 <0.55 **** 0 <0.60 6 <0.65 ****** 3 <0.70 *** 3 <0.75 *** 1 <0.80 * 2 <0.85 ** 1 <0.90 * 0 <0.95 1 <1.00 * _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj >0.500 80. 70 11 59 69 12 58 219450.4900 -0.0070 0.9394 45. 42 40 3 41 39 2 308032.7200 0.0149 0.6805 mean of all values = 0.0916 WORST FITTING LINES (line number=(o-c)/error): 118= -2.3 43= 2.1 88= -2.1 126= 2.0 19= -1.9 58= -1.9 70= -1.7 _______________________________________________________________________________