____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 4.X.2017 Zbigniew KISIEL ------------------------------------------------------------------------------ tertiary butyl chloride (refitted constants, all measurements) ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 1 The fit will be made to TRANSITION FREQUENCIES 135 Lines read in 127 Lines fitted ---> 17 field free and 110 at non-zero field 1 Constants fitted TRANSITIONS (F and MF in units of 1/2): J K K <- J K K F MF<- F MF Volts Obs Obs-Calc Calc Field Field**2 -1 +1 -1 +1 ! ! zero field frequencies are from: M.C.Ellis, A.C.Legon, C.A.Rego, D.J.Millen, ! J.Mol.Struct. 200,353-359(1989) ! constants are from refit of FTMW J''=0,1,2 and MMW J''=5,20,24,31 ! from J.H.Carpenter, R.Crane, J.G.Smith - J.Mol.Spectrosc. 141,91-103(1990) ! 1. 1 0 1 0 0 0 3 1 3 1 0.0 6021.98240 0.00074 6021.9817 0.0000 0.00 2. 1 0 1 0 0 0 5 1 3 1 0.0 6038.80790 -0.00013 6038.8080 0.0000 0.00 3. 1 0 1 0 0 0 1 1 3 1 0.0 6052.27500 -0.00014 6052.2751 0.0000 0.00 4. 2 0 2 1 0 1 3 1 1 1 0.0 12054.04180 0.00083 12054.0410 0.0000 0.00 5. 2 0 2 1 0 1 5 1 5 1 0.0 12055.47160 -0.00006 12055.4717 0.0000 0.00 6. 2 0 2 1 0 1 3 1 5 1 0.0 12067.50770 -0.00038 12067.5081 0.0000 0.00 7. 2 0 2 1 0 1 1 1 1 1 0.0 12070.85190 -0.00043 12070.8523 0.0000 0.00 8. 2 0 2 1 0 1 5 1 3 1 0.0 12072.30090 0.00288 12072.2980 0.0000 0.00 9. 2 0 2 1 0 1 7 1 5 1 0.0 12072.30090 -0.00113 12072.3020 0.0000 0.00 10. 2 0 2 1 0 1 3 1 3 1 0.0 12084.33480 0.00036 12084.3344 0.0000 0.00 11. 2 0 2 1 0 1 1 1 3 1 0.0 12101.14550 -0.00030 12101.1458 0.0000 0.00 12. 2 1 1 1 1 0 5 1 3 1 0.0 12058.12620 -0.00195 12058.1281 0.0000 0.00 13. 2 1 1 1 1 0 3 1 3 1 0.0 12064.13980 -0.00021 12064.1400 0.0000 0.00 14. 2 1 1 1 1 0 5 1 5 1 0.0 12066.53800 -0.00090 12066.5389 0.0000 0.00 15. 2 1 1 1 1 0 7 1 5 1 0.0 12074.94350 -0.00131 12074.9448 0.0000 0.00 16. 2 1 1 1 1 0 3 1 1 1 0.0 12079.28780 -0.00036 12079.2882 0.0000 0.00 17. 2 1 1 1 1 0 1 1 1 1 0.0 12087.71110 0.00033 12087.7108 0.0000 0.00 18. 2 0 2 1 0 1 3 1 1 1 0.0 12054.04180 0.00083-- 12054.0410 0.0000 0.00 19. 2 0 2 1 0 1 3 1 1 1 7589.1 12053.65340 -0.00065 12053.6540 281.4948 79239.33 20. 2 0 2 1 0 1 3 1 1 1 10042.1 12052.80910 -0.00398 12052.8131 372.4815 138742.43 21. 2 0 2 1 0 1 5 1 5 1 0.0 12055.47160 -0.00006-- 12055.4717 0.0000 0.00 22. 2 0 2 1 0 1 5 1 5 1 7589.8 12054.73290 -0.00232 12054.7352 281.5208 79253.94 23. 2 0 2 1 0 1 5 1 5 1 10042.1 12054.64160 0.00016 12054.6414 372.4815 138742.43 24. 2 0 2 1 0 1 5 3 5 3 7589.8 12054.83370 -0.00263 12054.8363 281.5208 79253.94 25. 2 0 2 1 0 1 5 3 5 3 10042.1 12053.86270 -0.00240 12053.8651 372.4815 138742.43 26. 2 0 2 1 0 1 5 5 5 5 7589.8 12056.77080 -0.00027 12056.7711 281.5208 79253.94 27. 2 0 2 1 0 1 5 5 5 5 10042.1 12057.72340 0.00094 12057.7225 372.4815 138742.43 28. 2 0 2 1 0 1 1 1 1 1 0.0 12070.85190 -0.00043-- 12070.8523 0.0000 0.00 29. 2 0 2 1 0 1 1 1 1 1 5997.0 12070.72000 -0.00254 12070.7225 222.4407 49479.84 30. 2 0 2 1 0 1 5 1 3 1 0.0 12072.30090 0.00288-- 12072.2980 0.0000 0.00 31. 2 0 2 1 0 1 5 1 3 1 2001.2 12072.40450 0.00331 12072.4012 74.2285 5509.87 32. 2 0 2 1 0 1 5 1 3 1 2501.4 12072.46270 0.00325 12072.4594 92.7819 8608.48 33. 2 0 2 1 0 1 5 1 3 1 2998.7 12072.53290 0.00247 12072.5304 111.2277 12371.61 34. 2 0 2 1 0 1 5 1 3 1 4379.8 12072.79660 -0.00034 12072.7969 162.4555 26391.79 35. 2 0 2 1 0 1 5 1 3 1 5010.4 12072.95110 -0.00206 12072.9532 185.8457 34538.62 36. 2 0 2 1 0 1 5 1 3 1 5371.6 12073.04750 -0.00507 12073.0526 199.2433 39697.90 37. 2 0 2 1 0 1 5 1 3 1 5997.0 12073.24660 0.00461 12073.2420 222.4407 49479.84 38. 2 0 2 1 0 1 5 1 3 1 6201.6 12073.31290 0.00414 12073.3088 230.0297 52913.65 39. 2 0 2 1 0 1 5 1 3 1 6929.6 12073.56810 0.00240 12073.5657 257.0326 66065.78 40. 2 0 2 1 0 1 5 1 3 1 7003.0 12073.59470 0.00141 12073.5933 259.7552 67472.76 41. 2 0 2 1 0 1 5 1 3 1 7591.7 12073.82390 -0.00197 12073.8259 281.5912 79293.63 42. 2 0 2 1 0 1 5 1 3 1 8002.8 12074.00210 0.00188 12074.0002 296.8398 88113.84 43. 2 0 2 1 0 1 5 1 3 1 8201.7 12074.08680 -0.00131 12074.0881 304.2174 92548.20 44. 2 0 2 1 0 1 5 1 3 1 8758.6 12074.34630 -0.00021 12074.3465 324.8739 105543.04 45. 2 0 2 1 0 1 5 1 3 1 9003.0 12074.46990 0.00424 12074.4657 333.9392 111515.37 46. 2 0 2 1 0 1 5 1 3 1 9301.0 12074.61420 -0.00147 12074.6157 344.9926 119019.88 47. 2 0 2 1 0 1 5 1 3 1 9799.3 12074.87780 -0.00038 12074.8782 363.4755 132114.45 48. 2 0 2 1 0 1 5 1 3 1 10278.6 12075.14360 -0.00084 12075.1444 381.2537 145354.39 49. 2 0 2 1 0 1 5 1 3 1 10728.7 12075.40700 0.00027 12075.4067 397.9488 158363.26 50. 2 0 2 1 0 1 5 1 3 1 11173.8 12075.67670 -0.00104 12075.6777 414.4585 171775.81 51. 2 0 2 1 0 1 5 1 3 1 11598.1 12075.94580 -0.00102 12075.9468 430.1966 185069.10 52. 2 0 2 1 0 1 5 1 3 1 12000.1 12076.20330 -0.00804 12076.2113 445.1076 198120.75 53. 2 0 2 1 0 1 5 3 3 3 2001.2 12072.21080 -0.00325 12072.2141 74.2285 5509.87 54. 2 0 2 1 0 1 5 3 3 3 2501.4 12072.16490 -0.00315 12072.1680 92.7819 8608.48 55. 2 0 2 1 0 1 5 3 3 3 2998.7 12072.10990 -0.00346 12072.1134 111.2277 12371.61 56. 2 0 2 1 0 1 5 3 3 3 4379.8 12071.91860 -0.00266 12071.9213 162.4555 26391.79 57. 2 0 2 1 0 1 5 3 3 3 5371.6 12071.75370 -0.00245 12071.7562 199.2433 39697.90 58. 2 0 2 1 0 1 5 3 3 3 6201.6 12071.60750 -0.00148 12071.6090 230.0297 52913.65 59. 2 0 2 1 0 1 5 3 3 3 6929.6 12071.47800 -0.00124 12071.4792 257.0326 66065.78 60. 2 0 2 1 0 1 5 3 3 3 7591.7 12071.36410 -0.00143 12071.3655 281.5912 79293.63 61. 2 0 2 1 0 1 5 3 3 3 8201.7 12071.26710 -0.00122 12071.2683 304.2174 92548.20 62. 2 0 2 1 0 1 5 3 3 3 8758.6 12071.18830 -0.00066 12071.1890 324.8739 105543.04 63. 2 0 2 1 0 1 5 3 3 3 9301.0 12071.12030 -0.00265 12071.1230 344.9926 119019.88 64. 2 0 2 1 0 1 5 3 3 3 9799.3 12071.07160 -0.00258 12071.0742 363.4755 132114.45 65. 2 0 2 1 0 1 5 3 3 3 10278.6 12071.03740 -0.00229 12071.0397 381.2537 145354.39 66. 2 0 2 1 0 1 5 3 3 3 10728.7 12071.01720 -0.00248 12071.0197 397.9488 158363.26 67. 2 0 2 1 0 1 5 3 3 3 11173.8 12071.00990 -0.00282 12071.0127 414.4585 171775.81 68. 2 0 2 1 0 1 5 3 3 3 11598.1 12071.02040 0.00163 12071.0188 430.1966 185069.10 69. 2 0 2 1 0 1 5 3 3 3 12000.1 12071.03530 -0.00120 12071.0365 445.1076 198120.75 70. 2 0 2 1 0 1 7 1 5 1 0.0 12072.30090 -0.00113-- 12072.3020 0.0000 0.00 71. 2 0 2 1 0 1 7 1 5 1 2001.2 12072.24800 -0.00501 12072.2530 74.2285 5509.87 72. 2 0 2 1 0 1 7 1 5 1 2501.4 12072.22380 -0.00293 12072.2267 92.7819 8608.48 73. 2 0 2 1 0 1 7 1 5 1 2998.7 12072.19410 -0.00200 12072.1961 111.2277 12371.61 74. 2 0 2 1 0 1 7 1 5 1 4379.8 12072.09200 -0.00278 12072.0948 162.4555 26391.79 75. 2 0 2 1 0 1 7 1 5 1 5010.4 12072.04250 -0.00308 12072.0456 185.8457 34538.62 76. 2 0 2 1 0 1 7 1 5 1 5371.6 12072.01530 -0.00294 12072.0182 199.2433 39697.90 77. 2 0 2 1 0 1 7 1 5 1 5997.0 12071.97150 -0.00324 12071.9747 222.4407 49479.84 78. 2 0 2 1 0 1 7 1 5 1 6201.6 12071.95910 -0.00300 12071.9621 230.0297 52913.65 79. 2 0 2 1 0 1 7 1 5 1 6929.6 12071.92360 -0.00304 12071.9266 257.0326 66065.78 80. 2 0 2 1 0 1 7 1 5 1 7003.0 12071.92040 -0.00368 12071.9241 259.7552 67472.76 81. 2 0 2 1 0 1 7 1 5 1 7591.7 12071.90620 -0.00580 12071.9120 281.5912 79293.63 82. 2 0 2 1 0 1 7 1 5 1 8002.8 12071.91790 0.00383 12071.9141 296.8398 88113.84 83. 2 0 2 1 0 1 7 1 5 1 8201.7 12071.92010 0.00140 12071.9187 304.2174 92548.20 84. 2 0 2 1 0 1 7 1 5 1 8758.6 12071.94670 0.00068 12071.9460 324.8739 105543.04 85. 2 0 2 1 0 1 7 1 5 1 9003.0 12071.96730 0.00189 12071.9654 333.9392 111515.37 86. 2 0 2 1 0 1 7 1 5 1 9301.0 12071.99540 -0.00040 12071.9958 344.9926 119019.88 87. 2 0 2 1 0 1 7 1 5 1 9799.3 12072.06370 -0.00090 12072.0646 363.4755 132114.45 88. 2 0 2 1 0 1 7 1 5 1 10278.6 12072.15300 -0.00096 12072.1540 381.2537 145354.39 89. 2 0 2 1 0 1 7 1 5 1 10728.7 12072.25880 -0.00156 12072.2604 397.9488 158363.26 90. 2 0 2 1 0 1 7 1 5 1 11173.8 12072.38640 -0.00200 12072.3884 414.4585 171775.81 91. 2 0 2 1 0 1 7 1 5 1 11598.1 12072.53040 -0.00224 12072.5326 430.1966 185069.10 92. 2 0 2 1 0 1 7 1 5 1 12000.1 12072.68640 -0.00360 12072.6900 445.1076 198120.75 93. 2 0 2 1 0 1 7 3 5 3 2001.2 12072.29150 -0.00965-- 12072.3011 74.2285 5509.87 94. 2 0 2 1 0 1 7 3 5 3 2501.4 12072.28900 -0.01035-- 12072.2993 92.7819 8608.48 95. 2 0 2 1 0 1 7 3 5 3 2998.7 12072.28610 -0.00979-- 12072.2959 111.2277 12371.61 96. 2 0 2 1 0 1 7 3 5 3 4379.8 12072.26570 -0.00482 12072.2705 162.4555 26391.79 97. 2 0 2 1 0 1 7 3 5 3 5010.4 12072.24270 -0.00393 12072.2466 185.8457 34538.62 98. 2 0 2 1 0 1 7 3 5 3 5371.6 12072.22440 -0.00357 12072.2280 199.2433 39697.90 99. 2 0 2 1 0 1 7 3 5 3 5997.0 12072.18150 -0.00354 12072.1850 222.4407 49479.84 100. 2 0 2 1 0 1 7 3 5 3 6201.6 12072.16480 -0.00281 12072.1676 230.0297 52913.65 101. 2 0 2 1 0 1 7 3 5 3 6929.6 12072.08770 -0.00181 12072.0895 257.0326 66065.78 102. 2 0 2 1 0 1 7 3 5 3 7003.0 12072.07750 -0.00259 12072.0801 259.7552 67472.76 103. 2 0 2 1 0 1 7 3 5 3 7591.7 12071.99100 -0.00182 12071.9928 281.5912 79293.63 104. 2 0 2 1 0 1 7 3 5 3 8002.8 12071.91790 -0.00039 12071.9183 296.8398 88113.84 105. 2 0 2 1 0 1 7 3 5 3 8201.7 12071.87550 -0.00232 12071.8778 304.2174 92548.20 106. 2 0 2 1 0 1 7 3 5 3 8758.6 12071.74390 -0.00382 12071.7477 324.8739 105543.04 107. 2 0 2 1 0 1 7 3 5 3 9003.0 12071.68090 -0.00137 12071.6823 333.9392 111515.37 108. 2 0 2 1 0 1 7 3 5 3 9301.0 12071.59320 -0.00185 12071.5950 344.9926 119019.88 109. 2 0 2 1 0 1 7 3 5 3 9799.3 12071.42560 -0.00427 12071.4299 363.4755 132114.45 110. 2 0 2 1 0 1 7 3 5 3 10026.2 12071.34130 -0.00488 12071.3462 371.8917 138303.43 111. 2 0 2 1 0 1 7 3 5 3 10278.6 12071.24370 -0.00286 12071.2466 381.2537 145354.39 112. 2 0 2 1 0 1 7 3 5 3 11598.1 12070.60590 0.00072 12070.6052 430.1966 185069.10 113. 2 0 2 1 0 1 7 3 5 3 12000.1 12070.37640 0.00956 12070.3668 445.1076 198120.75 114. 2 0 2 1 0 1 7 5 5 5 2001.2 12072.40450 -0.00032 12072.4048 74.2285 5509.87 115. 2 0 2 1 0 1 7 5 5 5 2501.4 12072.46270 0.00000 12072.4627 92.7819 8608.48 116. 2 0 2 1 0 1 7 5 5 5 2998.7 12072.53290 -0.00018 12072.5331 111.2277 12371.61 117. 2 0 2 1 0 1 7 5 5 5 4379.8 12072.79660 0.00060 12072.7960 162.4555 26391.79 118. 2 0 2 1 0 1 7 5 5 5 5010.4 12072.95110 0.00180 12072.9493 185.8457 34538.62 119. 2 0 2 1 0 1 7 5 5 5 5371.6 12073.04750 0.00091 12073.0466 199.2433 39697.90 120. 2 0 2 1 0 1 7 5 5 5 5997.0 12073.22800 -0.00346 12073.2315 222.4407 49479.84 121. 2 0 2 1 0 1 7 5 5 5 6201.6 12073.29160 -0.00489 12073.2965 230.0297 52913.65 122. 2 0 2 1 0 1 7 5 5 5 6929.6 12073.54120 -0.00499 12073.5462 257.0326 66065.78 123. 2 0 2 1 0 1 7 5 5 5 7003.0 12073.57180 -0.00117 12073.5730 259.7552 67472.76 124. 2 0 2 1 0 1 7 5 5 5 7591.7 12073.79970 0.00137 12073.7983 281.5912 79293.63 125. 2 0 2 1 0 1 7 5 5 5 8002.8 12073.97160 0.00459 12073.9670 296.8398 88113.84 126. 2 0 2 1 0 1 7 5 5 5 8201.7 12074.05640 0.00442 12074.0520 304.2174 92548.20 127. 2 0 2 1 0 1 7 5 5 5 8758.6 12074.30820 0.00658 12074.3016 324.8739 105543.04 128. 2 0 2 1 0 1 7 5 5 5 9003.0 12074.41900 0.00233 12074.4167 333.9392 111515.37 129. 2 0 2 1 0 1 7 5 5 5 9301.0 12074.56730 0.00578 12074.5615 344.9926 119019.88 130. 2 0 2 1 0 1 7 5 5 5 9799.3 12074.81390 -0.00112 12074.8150 363.4755 132114.45 131. 2 0 2 1 0 1 7 5 5 5 10278.6 12075.07230 0.00001 12075.0723 381.2537 145354.39 132. 2 0 2 1 0 1 7 5 5 5 10728.7 12075.32820 0.00219 12075.3260 397.9488 158363.26 133. 2 0 2 1 0 1 7 5 5 5 11173.8 12075.58710 -0.00146 12075.5886 414.4585 171775.81 134. 2 0 2 1 0 1 7 5 5 5 11598.1 12075.85000 0.00027 12075.8497 430.1966 185069.10 135. 2 0 2 1 0 1 7 5 5 5 12000.1 12076.10350 -0.00357 12076.1071 445.1076 198120.75 Standard deviation = 0.002821 ITERATION NO = 1 CONSTANTS, deviations and changes: Mu.a = 2.181739756 +- 0.000184536 0.000046556 TRANSITIONS (F and MF in units of 1/2): J K K <- J K K F MF<- F MF Volts Obs Obs-Calc Calc Field Field**2 -1 +1 -1 +1 ! ! zero field frequencies are from: M.C.Ellis, A.C.Legon, C.A.Rego, D.J.Millen, ! J.Mol.Struct. 200,353-359(1989) ! constants are from refit of FTMW J''=0,1,2 and MMW J''=5,20,24,31 ! from J.H.Carpenter, R.Crane, J.G.Smith - J.Mol.Spectrosc. 141,91-103(1990) ! 1. 1 0 1 0 0 0 3 1 3 1 0.0 6021.98240 0.00074 6021.9817 0.0000 0.00 2. 1 0 1 0 0 0 5 1 3 1 0.0 6038.80790 -0.00013 6038.8080 0.0000 0.00 3. 1 0 1 0 0 0 1 1 3 1 0.0 6052.27500 -0.00014 6052.2751 0.0000 0.00 4. 2 0 2 1 0 1 3 1 1 1 0.0 12054.04180 0.00083 12054.0410 0.0000 0.00 5. 2 0 2 1 0 1 5 1 5 1 0.0 12055.47160 -0.00006 12055.4717 0.0000 0.00 6. 2 0 2 1 0 1 3 1 5 1 0.0 12067.50770 -0.00038 12067.5081 0.0000 0.00 7. 2 0 2 1 0 1 1 1 1 1 0.0 12070.85190 -0.00043 12070.8523 0.0000 0.00 8. 2 0 2 1 0 1 5 1 3 1 0.0 12072.30090 0.00288 12072.2980 0.0000 0.00 9. 2 0 2 1 0 1 7 1 5 1 0.0 12072.30090 -0.00113 12072.3020 0.0000 0.00 10. 2 0 2 1 0 1 3 1 3 1 0.0 12084.33480 0.00036 12084.3344 0.0000 0.00 11. 2 0 2 1 0 1 1 1 3 1 0.0 12101.14550 -0.00030 12101.1458 0.0000 0.00 12. 2 1 1 1 1 0 5 1 3 1 0.0 12058.12620 -0.00195 12058.1281 0.0000 0.00 13. 2 1 1 1 1 0 3 1 3 1 0.0 12064.13980 -0.00021 12064.1400 0.0000 0.00 14. 2 1 1 1 1 0 5 1 5 1 0.0 12066.53800 -0.00090 12066.5389 0.0000 0.00 15. 2 1 1 1 1 0 7 1 5 1 0.0 12074.94350 -0.00131 12074.9448 0.0000 0.00 16. 2 1 1 1 1 0 3 1 1 1 0.0 12079.28780 -0.00036 12079.2882 0.0000 0.00 17. 2 1 1 1 1 0 1 1 1 1 0.0 12087.71110 0.00033 12087.7108 0.0000 0.00 18. 2 0 2 1 0 1 3 1 1 1 0.0 12054.04180 0.00083-- 12054.0410 0.0000 0.00 19. 2 0 2 1 0 1 3 1 1 1 7589.1 12053.65340 -0.00061 12053.6540 281.4948 79239.33 20. 2 0 2 1 0 1 3 1 1 1 10042.1 12052.80910 -0.00387 12052.8130 372.4815 138742.43 21. 2 0 2 1 0 1 5 1 5 1 0.0 12055.47160 -0.00006-- 12055.4717 0.0000 0.00 22. 2 0 2 1 0 1 5 1 5 1 7589.8 12054.73290 -0.00231 12054.7352 281.5208 79253.94 23. 2 0 2 1 0 1 5 1 5 1 10042.1 12054.64160 0.00015 12054.6414 372.4815 138742.43 24. 2 0 2 1 0 1 5 3 5 3 7589.8 12054.83370 -0.00259 12054.8363 281.5208 79253.94 25. 2 0 2 1 0 1 5 3 5 3 10042.1 12053.86270 -0.00228 12053.8650 372.4815 138742.43 26. 2 0 2 1 0 1 5 5 5 5 7589.8 12056.77080 -0.00032 12056.7711 281.5208 79253.94 27. 2 0 2 1 0 1 5 5 5 5 10042.1 12057.72340 0.00084 12057.7226 372.4815 138742.43 28. 2 0 2 1 0 1 1 1 1 1 0.0 12070.85190 -0.00043-- 12070.8523 0.0000 0.00 29. 2 0 2 1 0 1 1 1 1 1 5997.0 12070.72000 -0.00253 12070.7225 222.4407 49479.84 30. 2 0 2 1 0 1 5 1 3 1 0.0 12072.30090 0.00288-- 12072.2980 0.0000 0.00 31. 2 0 2 1 0 1 5 1 3 1 2001.2 12072.40450 0.00331 12072.4012 74.2285 5509.87 32. 2 0 2 1 0 1 5 1 3 1 2501.4 12072.46270 0.00324 12072.4595 92.7819 8608.48 33. 2 0 2 1 0 1 5 1 3 1 2998.7 12072.53290 0.00246 12072.5304 111.2277 12371.61 34. 2 0 2 1 0 1 5 1 3 1 4379.8 12072.79660 -0.00036 12072.7970 162.4555 26391.79 35. 2 0 2 1 0 1 5 1 3 1 5010.4 12072.95110 -0.00209 12072.9532 185.8457 34538.62 36. 2 0 2 1 0 1 5 1 3 1 5371.6 12073.04750 -0.00510 12073.0526 199.2433 39697.90 37. 2 0 2 1 0 1 5 1 3 1 5997.0 12073.24660 0.00457 12073.2420 222.4407 49479.84 38. 2 0 2 1 0 1 5 1 3 1 6201.6 12073.31290 0.00410 12073.3088 230.0297 52913.65 39. 2 0 2 1 0 1 5 1 3 1 6929.6 12073.56810 0.00235 12073.5658 257.0326 66065.78 40. 2 0 2 1 0 1 5 1 3 1 7003.0 12073.59470 0.00135 12073.5933 259.7552 67472.76 41. 2 0 2 1 0 1 5 1 3 1 7591.7 12073.82390 -0.00204 12073.8259 281.5912 79293.63 42. 2 0 2 1 0 1 5 1 3 1 8002.8 12074.00210 0.00180 12074.0003 296.8398 88113.84 43. 2 0 2 1 0 1 5 1 3 1 8201.7 12074.08680 -0.00139 12074.0882 304.2174 92548.20 44. 2 0 2 1 0 1 5 1 3 1 8758.6 12074.34630 -0.00030 12074.3466 324.8739 105543.04 45. 2 0 2 1 0 1 5 1 3 1 9003.0 12074.46990 0.00415 12074.4658 333.9392 111515.37 46. 2 0 2 1 0 1 5 1 3 1 9301.0 12074.61420 -0.00158 12074.6158 344.9926 119019.88 47. 2 0 2 1 0 1 5 1 3 1 9799.3 12074.87780 -0.00050 12074.8783 363.4755 132114.45 48. 2 0 2 1 0 1 5 1 3 1 10278.6 12075.14360 -0.00096 12075.1446 381.2537 145354.39 49. 2 0 2 1 0 1 5 1 3 1 10728.7 12075.40700 0.00013 12075.4069 397.9488 158363.26 50. 2 0 2 1 0 1 5 1 3 1 11173.8 12075.67670 -0.00119 12075.6779 414.4585 171775.81 51. 2 0 2 1 0 1 5 1 3 1 11598.1 12075.94580 -0.00118 12075.9470 430.1966 185069.10 52. 2 0 2 1 0 1 5 1 3 1 12000.1 12076.20330 -0.00822 12076.2115 445.1076 198120.75 53. 2 0 2 1 0 1 5 3 3 3 2001.2 12072.21080 -0.00325 12072.2140 74.2285 5509.87 54. 2 0 2 1 0 1 5 3 3 3 2501.4 12072.16490 -0.00314 12072.1680 92.7819 8608.48 55. 2 0 2 1 0 1 5 3 3 3 2998.7 12072.10990 -0.00346 12072.1134 111.2277 12371.61 56. 2 0 2 1 0 1 5 3 3 3 4379.8 12071.91860 -0.00265 12071.9212 162.4555 26391.79 57. 2 0 2 1 0 1 5 3 3 3 5371.6 12071.75370 -0.00243 12071.7561 199.2433 39697.90 58. 2 0 2 1 0 1 5 3 3 3 6201.6 12071.60750 -0.00145 12071.6090 230.0297 52913.65 59. 2 0 2 1 0 1 5 3 3 3 6929.6 12071.47800 -0.00121 12071.4792 257.0326 66065.78 60. 2 0 2 1 0 1 5 3 3 3 7591.7 12071.36410 -0.00141 12071.3655 281.5912 79293.63 61. 2 0 2 1 0 1 5 3 3 3 8201.7 12071.26710 -0.00119 12071.2683 304.2174 92548.20 62. 2 0 2 1 0 1 5 3 3 3 8758.6 12071.18830 -0.00064 12071.1889 324.8739 105543.04 63. 2 0 2 1 0 1 5 3 3 3 9301.0 12071.12030 -0.00263 12071.1229 344.9926 119019.88 64. 2 0 2 1 0 1 5 3 3 3 9799.3 12071.07160 -0.00257 12071.0742 363.4755 132114.45 65. 2 0 2 1 0 1 5 3 3 3 10278.6 12071.03740 -0.00228 12071.0397 381.2537 145354.39 66. 2 0 2 1 0 1 5 3 3 3 10728.7 12071.01720 -0.00247 12071.0197 397.9488 158363.26 67. 2 0 2 1 0 1 5 3 3 3 11173.8 12071.00990 -0.00282 12071.0127 414.4585 171775.81 68. 2 0 2 1 0 1 5 3 3 3 11598.1 12071.02040 0.00162 12071.0188 430.1966 185069.10 69. 2 0 2 1 0 1 5 3 3 3 12000.1 12071.03530 -0.00121 12071.0365 445.1076 198120.75 70. 2 0 2 1 0 1 7 1 5 1 0.0 12072.30090 -0.00113-- 12072.3020 0.0000 0.00 71. 2 0 2 1 0 1 7 1 5 1 2001.2 12072.24800 -0.00501 12072.2530 74.2285 5509.87 72. 2 0 2 1 0 1 7 1 5 1 2501.4 12072.22380 -0.00293 12072.2267 92.7819 8608.48 73. 2 0 2 1 0 1 7 1 5 1 2998.7 12072.19410 -0.00199 12072.1961 111.2277 12371.61 74. 2 0 2 1 0 1 7 1 5 1 4379.8 12072.09200 -0.00277 12072.0948 162.4555 26391.79 75. 2 0 2 1 0 1 7 1 5 1 5010.4 12072.04250 -0.00307 12072.0456 185.8457 34538.62 76. 2 0 2 1 0 1 7 1 5 1 5371.6 12072.01530 -0.00293 12072.0182 199.2433 39697.90 77. 2 0 2 1 0 1 7 1 5 1 5997.0 12071.97150 -0.00323 12071.9747 222.4407 49479.84 78. 2 0 2 1 0 1 7 1 5 1 6201.6 12071.95910 -0.00300 12071.9621 230.0297 52913.65 79. 2 0 2 1 0 1 7 1 5 1 6929.6 12071.92360 -0.00304 12071.9266 257.0326 66065.78 80. 2 0 2 1 0 1 7 1 5 1 7003.0 12071.92040 -0.00367 12071.9241 259.7552 67472.76 81. 2 0 2 1 0 1 7 1 5 1 7591.7 12071.90620 -0.00580 12071.9120 281.5912 79293.63 82. 2 0 2 1 0 1 7 1 5 1 8002.8 12071.91790 0.00383 12071.9141 296.8398 88113.84 83. 2 0 2 1 0 1 7 1 5 1 8201.7 12071.92010 0.00140 12071.9187 304.2174 92548.20 84. 2 0 2 1 0 1 7 1 5 1 8758.6 12071.94670 0.00066 12071.9460 324.8739 105543.04 85. 2 0 2 1 0 1 7 1 5 1 9003.0 12071.96730 0.00187 12071.9654 333.9392 111515.37 86. 2 0 2 1 0 1 7 1 5 1 9301.0 12071.99540 -0.00042 12071.9958 344.9926 119019.88 87. 2 0 2 1 0 1 7 1 5 1 9799.3 12072.06370 -0.00093 12072.0646 363.4755 132114.45 88. 2 0 2 1 0 1 7 1 5 1 10278.6 12072.15300 -0.00101 12072.1540 381.2537 145354.39 89. 2 0 2 1 0 1 7 1 5 1 10728.7 12072.25880 -0.00162 12072.2604 397.9488 158363.26 90. 2 0 2 1 0 1 7 1 5 1 11173.8 12072.38640 -0.00207 12072.3885 414.4585 171775.81 91. 2 0 2 1 0 1 7 1 5 1 11598.1 12072.53040 -0.00233 12072.5327 430.1966 185069.10 92. 2 0 2 1 0 1 7 1 5 1 12000.1 12072.68640 -0.00370 12072.6901 445.1076 198120.75 93. 2 0 2 1 0 1 7 3 5 3 2001.2 12072.29150 -0.00965-- 12072.3011 74.2285 5509.87 94. 2 0 2 1 0 1 7 3 5 3 2501.4 12072.28900 -0.01035-- 12072.2993 92.7819 8608.48 95. 2 0 2 1 0 1 7 3 5 3 2998.7 12072.28610 -0.00979-- 12072.2959 111.2277 12371.61 96. 2 0 2 1 0 1 7 3 5 3 4379.8 12072.26570 -0.00482 12072.2705 162.4555 26391.79 97. 2 0 2 1 0 1 7 3 5 3 5010.4 12072.24270 -0.00392 12072.2466 185.8457 34538.62 98. 2 0 2 1 0 1 7 3 5 3 5371.6 12072.22440 -0.00356 12072.2280 199.2433 39697.90 99. 2 0 2 1 0 1 7 3 5 3 5997.0 12072.18150 -0.00353 12072.1850 222.4407 49479.84 100. 2 0 2 1 0 1 7 3 5 3 6201.6 12072.16480 -0.00280 12072.1676 230.0297 52913.65 101. 2 0 2 1 0 1 7 3 5 3 6929.6 12072.08770 -0.00179 12072.0895 257.0326 66065.78 102. 2 0 2 1 0 1 7 3 5 3 7003.0 12072.07750 -0.00257 12072.0801 259.7552 67472.76 103. 2 0 2 1 0 1 7 3 5 3 7591.7 12071.99100 -0.00179 12071.9928 281.5912 79293.63 104. 2 0 2 1 0 1 7 3 5 3 8002.8 12071.91790 -0.00036 12071.9183 296.8398 88113.84 105. 2 0 2 1 0 1 7 3 5 3 8201.7 12071.87550 -0.00228 12071.8778 304.2174 92548.20 106. 2 0 2 1 0 1 7 3 5 3 8758.6 12071.74390 -0.00377 12071.7477 324.8739 105543.04 107. 2 0 2 1 0 1 7 3 5 3 9003.0 12071.68090 -0.00131 12071.6822 333.9392 111515.37 108. 2 0 2 1 0 1 7 3 5 3 9301.0 12071.59320 -0.00179 12071.5950 344.9926 119019.88 109. 2 0 2 1 0 1 7 3 5 3 9799.3 12071.42560 -0.00419 12071.4298 363.4755 132114.45 110. 2 0 2 1 0 1 7 3 5 3 10026.2 12071.34130 -0.00480 12071.3461 371.8917 138303.43 111. 2 0 2 1 0 1 7 3 5 3 10278.6 12071.24370 -0.00277 12071.2465 381.2537 145354.39 112. 2 0 2 1 0 1 7 3 5 3 11598.1 12070.60590 0.00086 12070.6050 430.1966 185069.10 113. 2 0 2 1 0 1 7 3 5 3 12000.1 12070.37640 0.00971 12070.3667 445.1076 198120.75 114. 2 0 2 1 0 1 7 5 5 5 2001.2 12072.40450 -0.00032 12072.4048 74.2285 5509.87 115. 2 0 2 1 0 1 7 5 5 5 2501.4 12072.46270 -0.00001 12072.4627 92.7819 8608.48 116. 2 0 2 1 0 1 7 5 5 5 2998.7 12072.53290 -0.00019 12072.5331 111.2277 12371.61 117. 2 0 2 1 0 1 7 5 5 5 4379.8 12072.79660 0.00058 12072.7960 162.4555 26391.79 118. 2 0 2 1 0 1 7 5 5 5 5010.4 12072.95110 0.00177 12072.9493 185.8457 34538.62 119. 2 0 2 1 0 1 7 5 5 5 5371.6 12073.04750 0.00088 12073.0466 199.2433 39697.90 120. 2 0 2 1 0 1 7 5 5 5 5997.0 12073.22800 -0.00350 12073.2315 222.4407 49479.84 121. 2 0 2 1 0 1 7 5 5 5 6201.6 12073.29160 -0.00494 12073.2965 230.0297 52913.65 122. 2 0 2 1 0 1 7 5 5 5 6929.6 12073.54120 -0.00505 12073.5462 257.0326 66065.78 123. 2 0 2 1 0 1 7 5 5 5 7003.0 12073.57180 -0.00122 12073.5730 259.7552 67472.76 124. 2 0 2 1 0 1 7 5 5 5 7591.7 12073.79970 0.00130 12073.7984 281.5912 79293.63 125. 2 0 2 1 0 1 7 5 5 5 8002.8 12073.97160 0.00452 12073.9671 296.8398 88113.84 126. 2 0 2 1 0 1 7 5 5 5 8201.7 12074.05640 0.00434 12074.0521 304.2174 92548.20 127. 2 0 2 1 0 1 7 5 5 5 8758.6 12074.30820 0.00649 12074.3017 324.8739 105543.04 128. 2 0 2 1 0 1 7 5 5 5 9003.0 12074.41900 0.00223 12074.4168 333.9392 111515.37 129. 2 0 2 1 0 1 7 5 5 5 9301.0 12074.56730 0.00568 12074.5616 344.9926 119019.88 130. 2 0 2 1 0 1 7 5 5 5 9799.3 12074.81390 -0.00123 12074.8151 363.4755 132114.45 131. 2 0 2 1 0 1 7 5 5 5 10278.6 12075.07230 -0.00011 12075.0724 381.2537 145354.39 132. 2 0 2 1 0 1 7 5 5 5 10728.7 12075.32820 0.00206 12075.3261 397.9488 158363.26 133. 2 0 2 1 0 1 7 5 5 5 11173.8 12075.58710 -0.00160 12075.5887 414.4585 171775.81 134. 2 0 2 1 0 1 7 5 5 5 11598.1 12075.85000 0.00011 12075.8499 430.1966 185069.10 135. 2 0 2 1 0 1 7 5 5 5 12000.1 12076.10350 -0.00374 12076.1072 445.1076 198120.75 Standard deviation = 0.002820 ITERATION NO = 2 CONSTANTS, deviations and changes: Mu.a = 2.181739749 +- 0.000184483 -0.000000007 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 4500. 1:Xab /MHz 0. B /MHz 3017.71793 1:XJ.a/kHz 0. C /MHz 0. 1:XK.a/kHz 0. DJ /kHz 0.5279 1:XJbc/kHz 0. DJK /kHz 1.2375 1:Ma /MHz 0. DK /kHz 0. 1:Mb-c/MHz 0. dJ /kHz 0. 1:Tr /MHz -0.0025 dK /kHz 0. 1:Xd /kHz 0. HJ / Hz 0. 1:Xbc /MHz 0. HJK / Hz 0. 1:Xac /MHz 0. HKJ / Hz 0. HK / Hz 0. hJ / Hz 0. hJK / Hz 0. Mu.a /D 2.18173(18) hK / Hz 0. Mu.b /D 0. LKKJ /mHz 0. Mu.c /D 0. 1:Xa /MHz -67.3155 d /cm 26.96 1:Xb-c/MHz 0. k /cm 0. 1:X.bb /MHz 33.657750000000 1:X.cc /MHz 33.657750000000 ------------------------------------------------------------------------------