____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 4.X.2017 Zbigniew KISIEL ------------------------------------------------------------------------------ tertiary butyl isocyanide (MMW+remeasured FTMW constants) ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 1 The fit will be made to TRANSITION FREQUENCIES 42 Lines read in 29 Lines fitted ---> 5 field free and 24 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 ! ! field free frequencies ! 1. 1 0 1 0 0 0 0 0 2 0 0.0 5864.27050 0.00041 5864.2701 0.0000 0.00 2. 1 0 1 0 0 0 4 0 2 0 0.0 5864.33960 -0.00105 5864.3406 0.0000 0.00 3. 1 0 1 0 0 0 2 0 2 0 0.0 5864.38830 0.00061 5864.3877 0.0000 0.00 4. 2 0 2 1 0 1 2 0 2 0 0.0 11728.61060 0.00051 11728.6101 0.0000 0.00 5. 2 0 2 1 0 1 6 0 4 0 0.0 11728.68510 -0.00003 11728.6851 0.0000 0.00 6. 2 0 2 1 0 1 4 0 2 0 0.0 11728.68630 -0.00219-- 11728.6885 0.0000 0.00 7. 2 0 2 1 0 1 2 0 0 0 0.0 0.00000 -11728.72769-- 11728.7277 0.0000 0.00 8. 2 0 2 1 0 1 4 0 4 0 0.0 11728.73890 0.00337-- 11728.7355 0.0000 0.00 9. 2 1 2 1 1 1 2 0 0 0 0.0 11728.60340 -0.00974-- 11728.6131 0.0000 0.00 10. 2 1 2 1 1 1 6 0 4 0 0.0 11728.65540 -0.00702-- 11728.6624 0.0000 0.00 11. 2 1 2 1 1 1 2 0 2 0 0.0 0.00000 -11728.67194-- 11728.6719 0.0000 0.00 12. 2 1 2 1 1 1 4 0 4 0 0.0 0.00000 -11728.68762-- 11728.6876 0.0000 0.00 13. 2 1 2 1 1 1 4 0 2 0 0.0 0.00000 -11728.71114-- 11728.7111 0.0000 0.00 14. 2 1 2 1 1 1 6 0 4 0 0.0 0.00000 -11728.66242-- 11728.6624 0.0000 0.00 ! ! Low voltage measurements ! !---principal lobe to high frequency ! 15. 2 1 1 1 1 1 6 4 4 4 0.0 0.00000 -11728.66242-- 11728.6624 0.0000 0.00 16. 2 1 2 1 1 1 6 4 4 4 50.2 11729.93590 -0.00883 11729.9447 1.8660 3.48 17. 2 1 2 1 1 1 6 4 4 4 100.0 11731.20010 -0.00948 11731.2096 3.7187 13.83 18. 2 1 2 1 1 1 6 4 4 4 150.2 11732.47680 -0.00902 11732.4858 5.5873 31.22 19. 2 1 2 1 1 1 6 4 4 4 200.1 11733.74520 -0.00764 11733.7528 7.4418 55.38 20. 2 1 2 1 1 1 6 4 4 4 250.3 11735.02420 -0.00548 11735.0297 9.3100 86.68 21. 2 1 2 1 1 1 6 4 4 4 300.3 11736.29790 -0.00394 11736.3018 11.1708 124.79 22. 2 1 1 1 1 0 2 2 2 2 0.0 0.00000 -11728.67194-- 11728.6719 0.0000 0.00 23. 2 1 1 1 1 0 2 2 2 2 50.2 11729.93590 -0.01235 11729.9482 1.8660 3.48 24. 2 1 1 1 1 0 2 2 2 2 100.0 11731.20010 -0.01269 11731.2128 3.7187 13.83 25. 2 1 1 1 1 0 2 2 2 2 150.2 11732.47680 -0.01190 11732.4887 5.5873 31.22 26. 2 1 1 1 1 0 2 2 2 2 200.1 11733.74520 -0.01007 11733.7553 7.4418 55.38 27. 2 1 1 1 1 0 2 2 2 2 250.3 11735.02420 -0.00734 11735.0315 9.3100 86.68 28. 2 1 1 1 1 0 2 2 2 2 300.3 11736.29790 -0.00512 11736.3030 11.1708 124.79 ! !---principal lobe to low frequency ! 29. 2 1 1 1 1 1 6 0 4 0 0.0 0.00000 -11728.66242-- 11728.6624 0.0000 0.00 30. 2 1 1 1 1 0 6 4 4 4 50.2 11727.40530 0.00798 11727.3973 1.8660 3.48 31. 2 1 1 1 1 0 6 4 4 4 100.0 11726.14150 0.00781 11726.1337 3.7187 13.83 32. 2 1 1 1 1 0 6 4 4 4 150.2 11724.86710 0.00762 11724.8595 5.5873 31.22 33. 2 1 1 1 1 0 6 4 4 4 200.1 11723.60230 0.00699 11723.5953 7.4418 55.38 34. 2 1 1 1 1 0 6 4 4 4 250.3 11722.32760 0.00545 11722.3221 9.3100 86.68 35. 2 1 1 1 1 0 6 4 4 4 300.3 11721.06020 0.00573 11721.0545 11.1708 124.79 36. 2 1 1 1 1 1 6 2 4 2 0.0 0.00000 -11728.66242-- 11728.6624 0.0000 0.00 37. 2 1 1 1 1 0 6 2 4 2 50.2 11727.40530 0.00465 11727.4007 1.8660 3.48 38. 2 1 1 1 1 0 6 2 4 2 100.0 11726.14150 0.00444 11726.1371 3.7187 13.83 39. 2 1 1 1 1 0 6 2 4 2 150.2 11724.86710 0.00421 11724.8629 5.5873 31.22 40. 2 1 1 1 1 0 6 2 4 2 200.1 11723.60230 0.00357 11723.5987 7.4418 55.38 41. 2 1 1 1 1 0 6 2 4 2 250.3 11722.32760 0.00200 11722.3256 9.3100 86.68 42. 2 1 1 1 1 0 6 2 4 2 300.3 11721.06020 0.00226 11721.0579 11.1708 124.79 Standard deviation = 0.006987 ITERATION NO = 1 CONSTANTS, deviations and changes: Mu.a = 4.062445622 +- 0.001172447 -0.004554378 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 ! ! field free frequencies ! 1. 1 0 1 0 0 0 0 0 2 0 0.0 5864.27050 0.00041 5864.2701 0.0000 0.00 2. 1 0 1 0 0 0 4 0 2 0 0.0 5864.33960 -0.00105 5864.3406 0.0000 0.00 3. 1 0 1 0 0 0 2 0 2 0 0.0 5864.38830 0.00061 5864.3877 0.0000 0.00 4. 2 0 2 1 0 1 2 0 2 0 0.0 11728.61060 0.00051 11728.6101 0.0000 0.00 5. 2 0 2 1 0 1 6 0 4 0 0.0 11728.68510 -0.00003 11728.6851 0.0000 0.00 6. 2 0 2 1 0 1 4 0 2 0 0.0 11728.68630 -0.00219-- 11728.6885 0.0000 0.00 7. 2 0 2 1 0 1 2 0 0 0 0.0 0.00000 -11728.72769-- 11728.7277 0.0000 0.00 8. 2 0 2 1 0 1 4 0 4 0 0.0 11728.73890 0.00337-- 11728.7355 0.0000 0.00 9. 2 1 2 1 1 1 2 0 0 0 0.0 11728.60340 -0.00974-- 11728.6131 0.0000 0.00 10. 2 1 2 1 1 1 6 0 4 0 0.0 11728.65540 -0.00702-- 11728.6624 0.0000 0.00 11. 2 1 2 1 1 1 2 0 2 0 0.0 0.00000 -11728.67194-- 11728.6719 0.0000 0.00 12. 2 1 2 1 1 1 4 0 4 0 0.0 0.00000 -11728.68762-- 11728.6876 0.0000 0.00 13. 2 1 2 1 1 1 4 0 2 0 0.0 0.00000 -11728.71114-- 11728.7111 0.0000 0.00 14. 2 1 2 1 1 1 6 0 4 0 0.0 0.00000 -11728.66242-- 11728.6624 0.0000 0.00 ! ! Low voltage measurements ! !---principal lobe to high frequency ! 15. 2 1 1 1 1 1 6 4 4 4 0.0 0.00000 -11728.66242-- 11728.6624 0.0000 0.00 16. 2 1 2 1 1 1 6 4 4 4 50.2 11729.93590 -0.00741 11729.9433 1.8660 3.48 17. 2 1 2 1 1 1 6 4 4 4 100.0 11731.20010 -0.00663 11731.2067 3.7187 13.83 18. 2 1 2 1 1 1 6 4 4 4 150.2 11732.47680 -0.00475 11732.4815 5.5873 31.22 19. 2 1 2 1 1 1 6 4 4 4 200.1 11733.74520 -0.00195 11733.7471 7.4418 55.38 20. 2 1 2 1 1 1 6 4 4 4 250.3 11735.02420 0.00165 11735.0226 9.3100 86.68 21. 2 1 2 1 1 1 6 4 4 4 300.3 11736.29790 0.00461 11736.2933 11.1708 124.79 22. 2 1 1 1 1 0 2 2 2 2 0.0 0.00000 -11728.67194-- 11728.6719 0.0000 0.00 23. 2 1 1 1 1 0 2 2 2 2 50.2 11729.93590 -0.01092 11729.9468 1.8660 3.48 24. 2 1 1 1 1 0 2 2 2 2 100.0 11731.20010 -0.00985 11731.2100 3.7187 13.83 25. 2 1 1 1 1 0 2 2 2 2 150.2 11732.47680 -0.00762 11732.4844 5.5873 31.22 26. 2 1 1 1 1 0 2 2 2 2 200.1 11733.74520 -0.00437 11733.7496 7.4418 55.38 27. 2 1 1 1 1 0 2 2 2 2 250.3 11735.02420 -0.00022 11735.0244 9.3100 86.68 28. 2 1 1 1 1 0 2 2 2 2 300.3 11736.29790 0.00343 11736.2945 11.1708 124.79 ! !---principal lobe to low frequency ! 29. 2 1 1 1 1 1 6 0 4 0 0.0 0.00000 -11728.66242-- 11728.6624 0.0000 0.00 30. 2 1 1 1 1 0 6 4 4 4 50.2 11727.40530 0.00656 11727.3987 1.8660 3.48 31. 2 1 1 1 1 0 6 4 4 4 100.0 11726.14150 0.00497 11726.1365 3.7187 13.83 32. 2 1 1 1 1 0 6 4 4 4 150.2 11724.86710 0.00335 11724.8637 5.5873 31.22 33. 2 1 1 1 1 0 6 4 4 4 200.1 11723.60230 0.00131 11723.6010 7.4418 55.38 34. 2 1 1 1 1 0 6 4 4 4 250.3 11722.32760 -0.00165 11722.3293 9.3100 86.68 35. 2 1 1 1 1 0 6 4 4 4 300.3 11721.06020 -0.00279 11721.0630 11.1708 124.79 36. 2 1 1 1 1 1 6 2 4 2 0.0 0.00000 -11728.66242-- 11728.6624 0.0000 0.00 37. 2 1 1 1 1 0 6 2 4 2 50.2 11727.40530 0.00322 11727.4021 1.8660 3.48 38. 2 1 1 1 1 0 6 2 4 2 100.0 11726.14150 0.00160 11726.1399 3.7187 13.83 39. 2 1 1 1 1 0 6 2 4 2 150.2 11724.86710 -0.00005 11724.8672 5.5873 31.22 40. 2 1 1 1 1 0 6 2 4 2 200.1 11723.60230 -0.00211 11723.6044 7.4418 55.38 41. 2 1 1 1 1 0 6 2 4 2 250.3 11722.32760 -0.00510 11722.3327 9.3100 86.68 42. 2 1 1 1 1 0 6 2 4 2 300.3 11721.06020 -0.00626 11721.0665 11.1708 124.79 Standard deviation = 0.004744 ITERATION NO = 2 CONSTANTS, deviations and changes: Mu.a = 4.062445624 +- 0.000796136 0.000000002 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 4500. 1:Xab /MHz 0. B /MHz 2932.174952 1:XJ.a/kHz 0. C /MHz 2932.174952 1:XK.a/kHz 0. DJ /kHz 0.35377 1:XJbc/kHz 0. DJK /kHz 4.13769 1:Ma /MHz 0. DK /kHz 0. 1:Mb-c/MHz 0. dJ /kHz 0. 1:Tr /MHz 0. 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 4.06244(79) hK / Hz 0. Mu.b /D 0. LKKJ /mHz 0. Mu.c /D 0. 1:Xa /MHz 0.1568 d /cm 26.8861 1:Xb-c/MHz 0. k /cm 0. 1:X.bb /MHz -0.078400000000 1:X.cc /MHz -0.078400000000 ------------------------------------------------------------------------------