ASFIT version 3b.XII.2004 _______________________________________________________________________________ S(CN)2 v_4=5 _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 10778.6217210536688071443 +- 0.7900499053124709903 B = 2887.0187688295995940280 +- 0.0605538310982002559 C = 2227.7973166620436131780 +- 0.0021373407093177288 DJ = 0.0020993955883599293 +- 0.0000104955445049328 DJK = -0.0321000000000000035 DK = 0.2099999999999999922 dJ = 0.0008296184391307663 +- 0.0000053741698219281 dK = 0.0061253463107724861 +- 0.0001560646517907092 HJ = 0.0000000036595407719 +- 0.0000000000973582109 HJK = -0.0000001000000000000 HKJ = -0.0000013000000000000 HK = 0.0000145000000000000 hJ = 0.0000000020000000000 hJK = -0.0000001000000000000 hK = 0.0000016000000000000 Deviation of fit = 0.117869 Weighted deviation of fit = 1.178686 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! Reference constants from extrapolation ! ! 1 10785.79590000000 A Reduction-A, Representation-I.r ! 1 2886.09800000000 B ! 1 2227.79800000000 C ! 1 0.00206900000 DJ ! 0 -0.03221070000 DJK ! 0 0.21008500000 DK ! 1 0.00081100000 dJ ! 0 0.00626400000 dK ! 0 0.00000001000 HJ ! 0 0.00000001000 HJK ! 0 -0.00000175 HKJ ! 0 0.00001349 HK ! 0 0.00000000450 hJ ! 0 0.00000000600 hJK ! 0 0.00000244000 hK ! ! ! Measurements from recalibrated and up/down averaged FASSST RT spectrum of ! Oct2005 ! ! R-type K-1=1-0 ! 1.? 24 0 24 23 1 23 109285.7726 0.3143 0.1000 >3*Err 2. 25 0 25 24 1 24 113738.2922 0.1842 0.1000 3. 26 0 26 25 1 25 118190.4055 0.1082 0.1000 ! 4. 26 1 26 25 0 25 118191.5524 0.1133 0.1000 ! 5.B 27 0 27 26 1 26 122642.5764 B 0.1305 0.1000 1.5E-05 122642.1014 6.B 27 1 27 26 0 26 122642.5764 B 0.1305 0.1000 1.5E-05 122642.7905 7.B 28 0 28 27 1 27 127093.5865 B -0.1820 0.1000 1.7E-05 127093.5610 8.B 28 1 28 27 0 27 127093.5865 B -0.1820 0.1000 1.7E-05 127093.9761 9.B 29 0 29 28 1 28 131544.8586 B 0.0381 0.1000 1.8E-05 131544.6957 10.B 29 1 29 28 0 28 131544.8586 B 0.0381 0.1000 1.8E-05 131544.9453 11.B 30 0 30 29 1 29 135995.4698 B -0.1174 0.1000 2.0E-05 135995.5123 12.B 30 1 30 29 0 29 135995.4698 B -0.1174 0.1000 2.0E-05 135995.6622 13.B 31 0 31 30 1 30 140445.9368 B -0.1180 0.1000 2.1E-05 140446.0098 14.B 31 1 31 30 0 30 140445.9368 B -0.1180 0.1000 2.1E-05 140446.0997 15.B 32 0 32 31 1 31 144896.2273 B 0.0175 0.1000 2.3E-05 144896.1828 16.B 32 1 32 31 0 31 144896.2273 B 0.0175 0.1000 2.3E-05 144896.2367 17.E 33 0 33 32 1 32 149346.4299 0.4066 0.1000--excl 18.E 33 1 33 32 0 32 149346.4299 0.3744 0.1000--excl 19.E 34 1 34 33 0 33 153794.1417 -1.3989 0.1000--excl 20.E 34 0 34 33 1 33 153794.1417 -1.3797 0.1000--excl 21.B 35 0 35 34 1 34 158244.8304 B 0.1581 0.1000 2.9E-05 158244.6666 22.B 35 1 35 34 0 34 158244.8304 B 0.1581 0.1000 2.9E-05 158244.6781 23.B 36 0 36 35 1 35 162693.4850 B 0.0335 0.1000 3.0E-05 162693.4480 24.B 36 1 36 35 0 35 162693.4850 B 0.0335 0.1000 3.0E-05 162693.4549 25.B 37 0 37 36 1 36 167141.7657 B -0.0907 0.1000 3.2E-05 167141.8543 26.B 37 1 37 36 0 36 167141.7657 B -0.0907 0.1000 3.2E-05 167141.8584 27.B 38 0 38 37 1 37 171589.7695 B -0.1060 0.1000 3.4E-05 171589.8742 28.B 38 1 38 37 0 37 171589.7695 B -0.1060 0.1000 3.4E-05 171589.8767 29.B 39 0 39 38 1 38 176037.3944 B -0.1027 0.1000 3.6E-05 176037.4964 30.B 39 1 39 38 0 38 176037.3944 B -0.1027 0.1000 3.6E-05 176037.4978 31.B 40 0 40 39 1 39 180484.5766 B -0.1333 0.1000 3.7E-05 180484.7094 32.B 40 1 40 39 0 39 180484.5766 B -0.1333 0.1000 3.7E-05 180484.7103 33.B 41 0 41 40 1 40 184931.3423 B -0.1600 0.1000 3.9E-05 184931.5021 34.B 41 1 41 40 0 40 184931.3423 B -0.1600 0.1000 3.9E-05 184931.5026 35.B 43 0 43 42 1 42 193823.6187 B -0.1626 0.1000 4.2E-05 193823.7812 36.B 43 1 43 42 0 42 193823.6187 B -0.1626 0.1000 4.2E-05 193823.7813 37.B 44 0 44 43 1 43 198269.3349 B 0.0897 0.1000 4.4E-05 198269.2452 38.B 44 1 44 43 0 43 198269.3349 B 0.0897 0.1000 4.4E-05 198269.2453 39.B 45 0 45 44 1 44 202714.1399 B -0.1040 0.1000 4.5E-05 202714.2439 40.B 45 1 45 44 0 44 202714.1399 B -0.1040 0.1000 4.5E-05 202714.2440 41.B 47 0 47 46 1 46 211602.7577 B -0.0435 0.1000 4.9E-05 211602.8011 42.B 47 1 47 46 0 46 211602.7577 B -0.0435 0.1000 4.9E-05 211602.8012 43.B 48 0 48 47 1 47 216046.3077 B -0.0297 0.1000 5.0E-05 216046.3374 44.B 48 1 48 47 0 47 216046.3077 B -0.0297 0.1000 5.0E-05 216046.3374 45.B 50 0 50 49 1 49 224931.8302 B -0.0397 0.1000 5.3E-05 224931.8700 46.B 50 1 50 49 0 49 224931.8302 B -0.0397 0.1000 5.3E-05 224931.8700 47.B 51 0 51 50 1 50 229373.8547 B 0.0106 0.1000 5.4E-05 229373.8441 48.B 51 1 51 50 0 50 229373.8547 B 0.0106 0.1000 5.4E-05 229373.8441 49. 52 1 52 51 0 51 233815.2718 -0.0036 0.1000 50. 53 1 53 52 0 52 238256.2299 0.0770 0.1000 51. 54 1 54 53 0 53 242696.6784 0.2130 0.1000 52. 55 1 55 54 0 54 247136.2560 0.0541 0.1000 53. 57 1 57 56 0 56 256014.0583 0.1551 0.1000 54. 58 1 58 57 0 57 260451.8682 0.0226 0.1000 55. 59 1 59 58 0 58 264889.2009 0.0329 0.1000 56. 60 1 60 59 0 59 269325.8067 -0.0524 0.1000 57. 61 1 61 60 0 60 273761.8872 -0.0207 0.1000 58. 62 1 62 61 0 61 278197.1883 -0.1151 0.1000 59.E 63 1 63 62 0 62 282631.8295 -0.2048 0.1000--excl 60.E 64 1 64 63 0 63 287065.7686 -0.3212 0.1000--excl 61.E 65 1 65 64 0 64 291499.1743 -0.2843 0.1000--excl 62.E 66 1 66 65 0 65 295931.2082 -0.9213 0.1000--excl 63.E 67 1 67 66 0 66 300363.0891 -1.0024 0.1000--excl 64.E 68 1 68 67 0 67 304793.6650 -1.6685 0.1000--excl 65.E 71 1 71 70 0 70 318080.5308 -4.0963 0.1000--excl 66.E 72 1 72 71 0 71 322507.2435 -5.6334 0.1000--excl 67.E 73 1 73 72 0 72 326932.6541 -7.6965 0.1000--excl 68.E 74 1 74 73 0 73 331356.4906 -10.5465 0.1000--excl ! ! R-type K-1=2-1 ! 69. 30 1 29 29 2 28 140754.4801 -0.0371 0.1000 70. 31 1 30 30 2 29 145204.5293 -0.1255 0.1000 71. 32 1 31 31 2 30 149653.9021 -0.1540 0.1000 72. 33 1 32 32 2 31 154102.9034 -0.0049 0.1000 73. 34 1 33 33 2 32 158551.2814 -0.0392 0.1000 74.E 35 1 34 34 2 33 162999.7351 0.3825 0.1000--excl ! 75. 29 2 28 28 1 27 136317.5256 -0.0023 0.1000 76. 30 2 29 29 1 28 140763.3724 -0.0259 0.1000 77. 31 2 30 30 1 29 145210.0900 -0.1038 0.1000 78. 33 2 32 32 1 31 154104.8937 -0.1518 0.1000 79. 35 2 34 34 1 33 163000.2862 0.1165 0.1000 ! 80.E 38 2 37 37 1 36 176342.3077 0.7453 0.1000--excl 81.E 38 1 37 37 2 36 176342.3077 0.9357 0.1000--excl 82.B 39 2 38 38 1 37 180788.2955 B 0.1964 0.1000 8.7E-05 180788.1380 83.B 39 1 38 38 2 37 180788.2955 B 0.1964 0.1000 4.3E-05 180788.0212 84.B 40 1 39 39 2 38 185234.3132 B -0.0206 0.1000 1.1E-04 185234.3099 85.B 40 2 39 39 1 38 185234.3132 B -0.0206 0.1000 5.4E-05 185234.3815 86.B 42 1 41 41 2 40 194125.7674 B 0.0024 0.1000 3.8E-05 194125.7516 87.B 42 2 41 41 1 40 194125.7674 B 0.0024 0.1000 3.8E-05 194125.7784 88.B 43 1 42 42 2 41 198571.0000 B 0.1161 0.1000 3.9E-05 198570.8757 89.B 43 2 42 42 1 41 198571.0000 B 0.1161 0.1000 3.9E-05 198570.8921 90.B 44 1 43 43 2 42 203015.6965 B 0.1091 0.1000 4.1E-05 203015.5824 91.B 44 2 43 43 1 42 203015.6965 B 0.1091 0.1000 4.1E-05 203015.5923 92.B 45 1 44 44 2 43 207459.9313 B 0.0712 0.1000 4.2E-05 207459.8570 93.B 45 2 44 44 1 43 207459.9313 B 0.0712 0.1000 4.2E-05 207459.8631 94.B 46 1 45 45 2 44 211903.6835 B -0.0038 0.1000 4.4E-05 211903.6854 95.B 46 2 45 45 1 44 211903.6835 B -0.0038 0.1000 4.4E-05 211903.6891 96.B 48 1 47 47 2 46 220790.0635 B 0.1154 0.1000 4.6E-05 220789.9475 97.B 48 2 47 47 1 46 220790.0635 B 0.1154 0.1000 4.6E-05 220789.9489 98.B 49 1 48 48 2 47 225232.4285 B 0.0741 0.1000 4.8E-05 225232.3540 99.B 49 2 48 48 1 47 225232.4285 B 0.0741 0.1000 4.8E-05 225232.3549 100.B 50 1 49 49 2 48 229674.2782 B 0.0181 0.1000 4.9E-05 229674.2598 101.B 50 2 49 49 1 48 229674.2782 B 0.0181 0.1000 4.9E-05 229674.2603 102.B 51 1 50 50 2 49 234115.6791 B 0.0270 0.1000 5.0E-05 234115.6520 103.B 51 2 50 50 1 49 234115.6791 B 0.0270 0.1000 5.0E-05 234115.6523 104.B 52 1 51 51 2 50 238556.5307 B 0.0130 0.1000 5.1E-05 238556.5176 105.B 52 2 51 51 1 50 238556.5307 B 0.0130 0.1000 5.1E-05 238556.5178 106.B 53 1 52 52 2 51 242996.7598 B -0.0844 0.1000 5.2E-05 242996.8441 107.B 53 2 52 52 1 51 242996.7598 B -0.0844 0.1000 5.2E-05 242996.8442 108.B 54 1 53 53 2 52 247436.3932 B -0.2259 0.1000 5.3E-05 247436.6191 109.B 54 2 53 53 1 52 247436.3932 B -0.2259 0.1000 5.3E-05 247436.6191 110.E 55 1 54 54 2 53 251875.4153 -0.4148 0.1000--excl 111.E 55 2 54 54 1 53 251875.4153 -0.4149 0.1000--excl 112.E 56 1 55 55 2 54 256313.8645 -0.6007 0.1000--excl 113.E 56 2 55 55 1 54 256313.8645 -0.6007 0.1000--excl 114.E 57 1 56 56 2 55 260751.5900 -0.9220 0.1000--excl 115.E 57 2 56 56 1 55 260751.5900 -0.9220 0.1000--excl 116.E 58 1 57 57 2 56 265188.6408 -1.3178 0.1000--excl 117.E 58 2 57 57 1 56 265188.6408 -1.3178 0.1000--excl 118.E 59 2 58 58 1 57 269624.9356 -1.8576 0.1000--excl 119.E 59 1 58 58 2 57 269624.9356 -1.8576 0.1000--excl 120.E 60 2 59 59 1 58 274060.4577 -2.5461 0.1000--excl 121.E 60 1 59 59 2 58 274060.4577 -2.5461 0.1000--excl 122.E 61 2 60 60 1 59 278495.0695 -3.5091 0.1000--excl 123.E 61 1 60 60 2 59 278495.0695 -3.5091 0.1000--excl ! ! R-type K-1=3-2 ! 124. 31 2 29 30 3 28 149953.2858 0.0359 0.1000 125. 32 2 30 31 3 29 154419.6586 0.1239 0.1000 126. 33 2 31 32 3 30 158877.6434 -0.0546 0.1000 127. 34 2 32 33 3 31 163330.4234 -0.1331 0.1000 128. 35 2 33 34 3 32 167779.8868 -0.0842 0.1000 129. 36 2 34 35 3 33 172227.2342 0.0800 0.1000 130.E 37 2 35 36 3 34 176673.2490 0.3642 0.1000--excl 131.E 38 2 36 37 3 35 181118.9398 1.2862 0.1000--excl ! 132.E 32 3 30 31 2 29 154517.0906 0.8487 0.1000--excl 133.E 33 3 31 32 2 30 158940.7895 0.5191 0.1000--excl 134. 34 3 32 33 2 31 163371.0431 0.1688 0.1000 135. 35 3 33 34 2 32 167805.9161 0.0654 0.1000 136. 36 3 34 35 2 33 172243.6449 -0.0636 0.1000 137. 37 3 35 36 2 34 176683.2007 -0.2396 0.1000 138. 38 3 36 37 2 35 181124.4535 0.0891 0.1000 139. 39 3 37 38 2 36 185566.1273 0.1097 0.1000 ! 140.B 43 2 41 42 3 40 203334.4557 B -0.0602 0.1000 3.6E-05 203334.1798 141.B 43 3 41 42 2 40 203334.4557 B -0.0602 0.1000 3.6E-05 203334.8519 142.E 44 2 42 43 3 41 207776.1726 -0.3180 0.1000--excl 143.E 44 3 42 43 2 41 207776.1726 -0.7396 0.1000--excl 144.E 45 2 43 44 3 42 212218.0809 -0.4059 0.1000--excl 145.E 45 3 43 44 2 42 212218.0809 -0.6700 0.1000--excl 146.E 46 2 44 45 3 43 216659.5067 -0.6460 0.1000--excl 147.E 46 3 44 45 2 43 216659.5067 -0.8112 0.1000--excl 148.E 47 2 45 46 3 44 221100.5965 -0.8726 0.1000--excl 149.E 47 3 45 46 2 44 221100.5965 -0.9758 0.1000--excl 150.E 48 2 46 47 3 45 225541.2658 -1.1496 0.1000--excl 151.E 48 3 46 47 2 45 225541.2658 -1.2139 0.1000--excl 152.E 49 2 47 48 3 46 229981.4801 -1.4901 0.1000--excl 153.E 49 3 47 48 2 46 229981.4801 -1.5302 0.1000--excl 154.E 51 2 49 50 3 48 238860.3786 -2.4437 0.1000--excl 155.E 51 3 49 50 2 48 238860.3786 -2.4592 0.1000--excl 156.E 52 2 50 51 3 49 243298.9348 -3.1442 0.1000--excl 157.E 52 3 50 51 2 49 243298.9348 -3.1539 0.1000--excl 158.E 53 2 51 52 3 50 247736.8054 -4.0585 0.1000--excl 159.E 53 3 51 52 2 50 247736.8054 -4.0645 0.1000--excl 160.E 54 2 52 53 3 51 252173.8861 -5.2723 0.1000--excl 161.E 54 3 52 53 2 51 252173.8861 -5.2760 0.1000--excl 162.E 55 2 53 54 3 52 256610.0441 -6.9006 0.1000--excl 163.E 55 3 53 54 2 52 256610.0441 -6.9029 0.1000--excl ------------------------------------------------------------------------------------------------------ Sigma = 0.117869 71 Distinct lines in fit Sigma.w = 1.178686 64 Degrees of freedom A /MHz 10778.62(79) LJK /mHz 0.0 B /MHz 2887.018(60) LKKJ/mHz 0.0 C /MHz 2227.7973(21) LK /mHz 0.0 DJ /kHz 2.099(10) lJ /mHz 0.0 DJK /kHz -32.1 lJK /mHz 0.0 DK /kHz 210. lKJ /mHz 0.0 dJ /kHz 0.8296(53) lK /mHz 0.0 dK /kHz 6.12(15) PJ /microHz 0.0 HJ / Hz 0.003659(97) PJJK /microHz 0.0 HJK / Hz -0.1 PJK /microHz 0.0 HKJ / Hz -1.3 PKJ /microHz 0.0 HK / Hz 14.5 PKKJ /microHz 0.0 hJ / Hz 0.002 PK /microHz 0.0 hJK / Hz -0.1 pJ /microHz 0.0 hK / Hz 1.6 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 dJ dK HJ A 1.0000 B -0.9170 1.0000 C -0.1940 -0.1489 1.0000 DJ 0.1417 0.2116 -0.6470 1.0000 dJ 0.1500 0.2122 -0.6955 0.9976 1.0000 dK 0.1414 0.1906 -0.6151 0.9932 0.9879 1.0000 HJ -0.1187 -0.0630 0.7853 -0.1896 -0.2556 -0.1585 1.0000 Mean value of |C.ij|, i.ne.j = 0.4197 Mean value of C.ij, i.ne.j = 0.0385 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 0 <0.05 1 <0.10 * 5 <0.15 ***** 4 <0.20 **** 2 <0.25 ** 1 <0.30 * 0 <0.35 0 <0.40 0 <0.45 0 <0.50 0 <0.55 0 <0.60 2 <0.65 ** 1 <0.70 * 0 <0.75 1 <0.80 * 0 <0.85 0 <0.90 1 <0.95 * 3 <1.00 *** _______________________________________________________________________________ There are no influential transitions with hjj > 0.500 mean of all values = 0.0910 WORST FITTING LINES (line number=(o-c)/error): 1= 3.1 137= -2.4 108= -2.3 51= 2.1 82= 2.0 2= 1.8 7= -1.8 _______________________________________________________________________________