____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 4.X.2017 Zbigniew KISIEL ------------------------------------------------------------------------------ Iodobenzene ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 2 The fit will be made to TRANSITION FREQUENCIES 43 Lines read in 43 Lines fitted ---> 6 field free and 37 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 Error Calc Field Field**2 -1 +1 -1 +1 ! ! Transition 7_07 <-- 6_06 ! ! F 19/2 <-- 17/2 ! 1. 7 0 7 6 0 6 19 17 17 17 0.0 9832.54850 0.00000 0.00200 9832.5485 0.0000 0.00 ! 2. 7 0 7 6 0 6 19 17 17 17 12436.9 9833.00710 -0.00196 0.00200 9833.0091 461.4805 212964.27 3. 7 0 7 6 0 6 19 15 17 15 12436.9 9832.87530 -0.00148 0.00200 9832.8768 461.4805 212964.27 4. 7 0 7 6 0 6 19 13 17 13 12436.9 9832.76720 0.00612 0.00200 9832.7611 461.4805 212964.27 5. 7 0 7 6 0 6 19 11 17 11 12436.9 9832.66390 0.00197 0.00200 9832.6619 461.4805 212964.27 6. 7 0 7 6 0 6 19 9 17 9 12436.9 9832.57780 -0.00154 0.00200 9832.5793 461.4805 212964.27 7. 7 0 7 6 0 6 19 7 17 7 12436.9 9832.51530 0.00202 0.00200 9832.5133 461.4805 212964.27 8. 7 0 7 6 0 6 19 5 17 5 12436.9 9832.46060 -0.00314 0.00200 9832.4637 461.4805 212964.27 ! ! F 17/2 <-- 15/2 ! 9. 7 0 7 6 0 6 17 15 15 15 0.0 9837.46910 -0.00036 0.00200 9837.4695 0.0000 0.00 ! 10. 7 0 7 6 0 6 17 15 15 15 12436.9 9837.84570 -0.00178 0.00200 9837.8475 461.4805 212964.27 11. 7 0 7 6 0 6 17 13 15 13 12436.9 9837.72630 -0.00035 0.00200 9837.7267 461.4805 212964.27 12. 7 0 7 6 0 6 17 11 15 11 12436.9 9837.62600 0.00235 0.00200 9837.6236 461.4805 212964.27 13. 7 0 7 6 0 6 17 9 15 9 12436.9 9837.54100 0.00279 0.00200 9837.5382 461.4805 212964.27 14. 7 0 7 6 0 6 17 7 15 7 12436.9 9837.46780 -0.00233 0.00200 9837.4701 461.4805 212964.27 15. 7 0 7 6 0 6 17 5 15 5 12436.9 9837.41480 -0.00444 0.00200 9837.4192 461.4805 212964.27 16. 7 0 7 6 0 6 17 3 15 3 12436.9 9837.38050 -0.00489 0.00200 9837.3854 461.4805 212964.27 17. 7 0 7 6 0 6 17 1 15 1 12436.9 9837.36590 -0.00259 0.00200 9837.3685 461.4805 212964.27 ! ! F 15/2 <-- 13/2 ! 18. 7 0 7 6 0 6 15 13 13 13 0.0 9826.42720 -0.00047 0.00200 9826.4277 0.0000 0.00 ! 19. 7 0 7 6 0 6 15 13 13 13 12436.9 9826.77250 -0.00111 0.00200 9826.7736 461.4805 212964.27 20. 7 0 7 6 0 6 15 11 13 11 12436.9 9826.65210 -0.00019 0.00200 9826.6523 461.4805 212964.27 21. 7 0 7 6 0 6 15 9 13 9 12436.9 9826.55140 0.00105 0.00200 9826.5504 461.4805 212964.27 22. 7 0 7 6 0 6 15 7 13 7 12436.9 9826.47150 0.00325 0.00200 9826.4682 461.4805 212964.27 23. 7 0 7 6 0 6 15 5 13 5 12436.9 9826.40380 -0.00255 0.00200 9826.4064 461.4805 212964.27 24. 7 0 7 6 0 6 15 3 13 3 12436.9 9826.36120 -0.00373 0.00200 9826.3649 461.4805 212964.27 25. 7 0 7 6 0 6 15 1 13 1 12436.9 9826.34140 -0.00278 0.00200 9826.3442 461.4805 212964.27 ! ! F 13/2 <-- 11/2 ! 26. 7 0 7 6 0 6 13 11 11 11 0.0 9813.82010 -0.00026 0.00200 9813.8204 0.0000 0.00 ! 27. 7 0 7 6 0 6 13 11 11 11 12436.9 9814.16760 -0.00142 0.00200 9814.1690 461.4805 212964.27 28. 7 0 7 6 0 6 13 9 11 9 12436.9 9814.02840 0.00028 0.00200 9814.0281 461.4805 212964.27 29. 7 0 7 6 0 6 13 7 11 7 12436.9 9813.91730 0.00201 0.00200 9813.9153 461.4805 212964.27 30. 7 0 7 6 0 6 13 5 11 5 12436.9 9813.83100 0.00040 0.00200 9813.8306 461.4805 212964.27 31. 7 0 7 6 0 6 13 3 11 3 12436.9 9813.76950 -0.00461 0.00200 9813.7741 461.4805 212964.27 32. 7 0 7 6 0 6 13 1 11 1 12436.9 9813.74360 -0.00226 0.00200 9813.7459 461.4805 212964.27 ! ! F 11/2 <-- 9/2 ! 33. 7 0 7 6 0 6 11 9 9 9 0.0 9808.50770 0.00004 0.00200 9808.5077 0.0000 0.00 ! 34. 7 0 7 6 0 6 11 9 9 9 12436.9 9808.90490 -0.00164 0.00200 9808.9065 461.4805 212964.27 35. 7 0 7 6 0 6 11 7 9 7 12436.9 9808.71710 0.00025 0.00200 9808.7168 461.4805 212964.27 36. 7 0 7 6 0 6 11 5 9 5 12436.9 9808.57730 0.00288 0.00200 9808.5744 461.4805 212964.27 37. 7 0 7 6 0 6 11 3 9 3 12436.9 9808.48170 0.00230 0.00200 9808.4794 461.4805 212964.27 38. 7 0 7 6 0 6 11 1 9 1 12436.9 9808.42970 -0.00216 0.00200 9808.4319 461.4805 212964.27 ! ! F 9/2 <-- 7/2 ! 39. 7 0 7 6 0 6 9 7 7 7 0.0 9816.43600 0.00029 0.00200 9816.4357 0.0000 0.00 ! 40. 7 0 7 6 0 6 9 7 7 7 12436.9 9816.96930 -0.00225 0.00200 9816.9716 461.4805 212964.27 41. 7 0 7 6 0 6 9 5 7 5 12436.9 9816.64800 -0.00077 0.00200 9816.6488 461.4805 212964.27 42. 7 0 7 6 0 6 9 3 7 3 12436.9 9816.43340 -0.00033 0.00200 9816.4337 461.4805 212964.27 43. 7 0 7 6 0 6 9 1 7 1 12436.9 9816.32480 -0.00145 0.00200 9816.3262 461.4805 212964.27 Standard deviation = 0.002387 Weighted deviation = 1.193381 ITERATION NO = 1 CONSTANTS, deviations and changes: Mu.a = 1.624965849 +- 0.001542143 -0.000034151 TRANSITIONS (F and MF in units of 1/2): J K K <- J K K F MF<- F MF Volts Obs Obs-Calc Error Calc Field Field**2 -1 +1 -1 +1 ! ! Transition 7_07 <-- 6_06 ! ! F 19/2 <-- 17/2 ! 1. 7 0 7 6 0 6 19 17 17 17 0.0 9832.54850 0.00000 0.00200 9832.5485 0.0000 0.00 ! 2. 7 0 7 6 0 6 19 17 17 17 12436.9 9833.00710 -0.00194 0.00200 9833.0090 461.4805 212964.27 3. 7 0 7 6 0 6 19 15 17 15 12436.9 9832.87530 -0.00147 0.00200 9832.8768 461.4805 212964.27 4. 7 0 7 6 0 6 19 13 17 13 12436.9 9832.76720 0.00613 0.00200 9832.7611 461.4805 212964.27 5. 7 0 7 6 0 6 19 11 17 11 12436.9 9832.66390 0.00197 0.00200 9832.6619 461.4805 212964.27 6. 7 0 7 6 0 6 19 9 17 9 12436.9 9832.57780 -0.00154 0.00200 9832.5793 461.4805 212964.27 7. 7 0 7 6 0 6 19 7 17 7 12436.9 9832.51530 0.00202 0.00200 9832.5133 461.4805 212964.27 8. 7 0 7 6 0 6 19 5 17 5 12436.9 9832.46060 -0.00315 0.00200 9832.4637 461.4805 212964.27 ! ! F 17/2 <-- 15/2 ! 9. 7 0 7 6 0 6 17 15 15 15 0.0 9837.46910 -0.00036 0.00200 9837.4695 0.0000 0.00 ! 10. 7 0 7 6 0 6 17 15 15 15 12436.9 9837.84570 -0.00176 0.00200 9837.8475 461.4805 212964.27 11. 7 0 7 6 0 6 17 13 15 13 12436.9 9837.72630 -0.00034 0.00200 9837.7266 461.4805 212964.27 12. 7 0 7 6 0 6 17 11 15 11 12436.9 9837.62600 0.00236 0.00200 9837.6236 461.4805 212964.27 13. 7 0 7 6 0 6 17 9 15 9 12436.9 9837.54100 0.00279 0.00200 9837.5382 461.4805 212964.27 14. 7 0 7 6 0 6 17 7 15 7 12436.9 9837.46780 -0.00233 0.00200 9837.4701 461.4805 212964.27 15. 7 0 7 6 0 6 17 5 15 5 12436.9 9837.41480 -0.00444 0.00200 9837.4192 461.4805 212964.27 16. 7 0 7 6 0 6 17 3 15 3 12436.9 9837.38050 -0.00489 0.00200 9837.3854 461.4805 212964.27 17. 7 0 7 6 0 6 17 1 15 1 12436.9 9837.36590 -0.00259 0.00200 9837.3685 461.4805 212964.27 ! ! F 15/2 <-- 13/2 ! 18. 7 0 7 6 0 6 15 13 13 13 0.0 9826.42720 -0.00047 0.00200 9826.4277 0.0000 0.00 ! 19. 7 0 7 6 0 6 15 13 13 13 12436.9 9826.77250 -0.00110 0.00200 9826.7736 461.4805 212964.27 20. 7 0 7 6 0 6 15 11 13 11 12436.9 9826.65210 -0.00018 0.00200 9826.6523 461.4805 212964.27 21. 7 0 7 6 0 6 15 9 13 9 12436.9 9826.55140 0.00105 0.00200 9826.5503 461.4805 212964.27 22. 7 0 7 6 0 6 15 7 13 7 12436.9 9826.47150 0.00325 0.00200 9826.4682 461.4805 212964.27 23. 7 0 7 6 0 6 15 5 13 5 12436.9 9826.40380 -0.00255 0.00200 9826.4064 461.4805 212964.27 24. 7 0 7 6 0 6 15 3 13 3 12436.9 9826.36120 -0.00373 0.00200 9826.3649 461.4805 212964.27 25. 7 0 7 6 0 6 15 1 13 1 12436.9 9826.34140 -0.00278 0.00200 9826.3442 461.4805 212964.27 ! ! F 13/2 <-- 11/2 ! 26. 7 0 7 6 0 6 13 11 11 11 0.0 9813.82010 -0.00026 0.00200 9813.8204 0.0000 0.00 ! 27. 7 0 7 6 0 6 13 11 11 11 12436.9 9814.16760 -0.00141 0.00200 9814.1690 461.4805 212964.27 28. 7 0 7 6 0 6 13 9 11 9 12436.9 9814.02840 0.00029 0.00200 9814.0281 461.4805 212964.27 29. 7 0 7 6 0 6 13 7 11 7 12436.9 9813.91730 0.00202 0.00200 9813.9153 461.4805 212964.27 30. 7 0 7 6 0 6 13 5 11 5 12436.9 9813.83100 0.00040 0.00200 9813.8306 461.4805 212964.27 31. 7 0 7 6 0 6 13 3 11 3 12436.9 9813.76950 -0.00461 0.00200 9813.7741 461.4805 212964.27 32. 7 0 7 6 0 6 13 1 11 1 12436.9 9813.74360 -0.00226 0.00200 9813.7459 461.4805 212964.27 ! ! F 11/2 <-- 9/2 ! 33. 7 0 7 6 0 6 11 9 9 9 0.0 9808.50770 0.00004 0.00200 9808.5077 0.0000 0.00 ! 34. 7 0 7 6 0 6 11 9 9 9 12436.9 9808.90490 -0.00162 0.00200 9808.9065 461.4805 212964.27 35. 7 0 7 6 0 6 11 7 9 7 12436.9 9808.71710 0.00026 0.00200 9808.7168 461.4805 212964.27 36. 7 0 7 6 0 6 11 5 9 5 12436.9 9808.57730 0.00288 0.00200 9808.5744 461.4805 212964.27 37. 7 0 7 6 0 6 11 3 9 3 12436.9 9808.48170 0.00230 0.00200 9808.4794 461.4805 212964.27 38. 7 0 7 6 0 6 11 1 9 1 12436.9 9808.42970 -0.00217 0.00200 9808.4319 461.4805 212964.27 ! ! F 9/2 <-- 7/2 ! 39. 7 0 7 6 0 6 9 7 7 7 0.0 9816.43600 0.00029 0.00200 9816.4357 0.0000 0.00 ! 40. 7 0 7 6 0 6 9 7 7 7 12436.9 9816.96930 -0.00223 0.00200 9816.9715 461.4805 212964.27 41. 7 0 7 6 0 6 9 5 7 5 12436.9 9816.64800 -0.00077 0.00200 9816.6488 461.4805 212964.27 42. 7 0 7 6 0 6 9 3 7 3 12436.9 9816.43340 -0.00033 0.00200 9816.4337 461.4805 212964.27 43. 7 0 7 6 0 6 9 1 7 1 12436.9 9816.32480 -0.00145 0.00200 9816.3263 461.4805 212964.27 Standard deviation = 0.002387 Weighted deviation = 1.193374 ITERATION NO = 2 CONSTANTS, deviations and changes: Mu.a = 1.624965839 +- 0.001542167 -0.000000011 TRANSITIONS (F and MF in units of 1/2): J K K <- J K K F MF<- F MF Volts Obs Obs-Calc Error Calc Field Field**2 -1 +1 -1 +1 ! ! Transition 7_07 <-- 6_06 ! ! F 19/2 <-- 17/2 ! 1. 7 0 7 6 0 6 19 17 17 17 0.0 9832.54850 0.00000 0.00200 9832.5485 0.0000 0.00 ! 2. 7 0 7 6 0 6 19 17 17 17 12436.9 9833.00710 -0.00194 0.00200 9833.0090 461.4805 212964.27 3. 7 0 7 6 0 6 19 15 17 15 12436.9 9832.87530 -0.00147 0.00200 9832.8768 461.4805 212964.27 4. 7 0 7 6 0 6 19 13 17 13 12436.9 9832.76720 0.00613 0.00200 9832.7611 461.4805 212964.27 5. 7 0 7 6 0 6 19 11 17 11 12436.9 9832.66390 0.00197 0.00200 9832.6619 461.4805 212964.27 6. 7 0 7 6 0 6 19 9 17 9 12436.9 9832.57780 -0.00154 0.00200 9832.5793 461.4805 212964.27 7. 7 0 7 6 0 6 19 7 17 7 12436.9 9832.51530 0.00202 0.00200 9832.5133 461.4805 212964.27 8. 7 0 7 6 0 6 19 5 17 5 12436.9 9832.46060 -0.00315 0.00200 9832.4637 461.4805 212964.27 ! ! F 17/2 <-- 15/2 ! 9. 7 0 7 6 0 6 17 15 15 15 0.0 9837.46910 -0.00036 0.00200 9837.4695 0.0000 0.00 ! 10. 7 0 7 6 0 6 17 15 15 15 12436.9 9837.84570 -0.00176 0.00200 9837.8475 461.4805 212964.27 11. 7 0 7 6 0 6 17 13 15 13 12436.9 9837.72630 -0.00034 0.00200 9837.7266 461.4805 212964.27 12. 7 0 7 6 0 6 17 11 15 11 12436.9 9837.62600 0.00236 0.00200 9837.6236 461.4805 212964.27 13. 7 0 7 6 0 6 17 9 15 9 12436.9 9837.54100 0.00279 0.00200 9837.5382 461.4805 212964.27 14. 7 0 7 6 0 6 17 7 15 7 12436.9 9837.46780 -0.00233 0.00200 9837.4701 461.4805 212964.27 15. 7 0 7 6 0 6 17 5 15 5 12436.9 9837.41480 -0.00444 0.00200 9837.4192 461.4805 212964.27 16. 7 0 7 6 0 6 17 3 15 3 12436.9 9837.38050 -0.00489 0.00200 9837.3854 461.4805 212964.27 17. 7 0 7 6 0 6 17 1 15 1 12436.9 9837.36590 -0.00259 0.00200 9837.3685 461.4805 212964.27 ! ! F 15/2 <-- 13/2 ! 18. 7 0 7 6 0 6 15 13 13 13 0.0 9826.42720 -0.00047 0.00200 9826.4277 0.0000 0.00 ! 19. 7 0 7 6 0 6 15 13 13 13 12436.9 9826.77250 -0.00110 0.00200 9826.7736 461.4805 212964.27 20. 7 0 7 6 0 6 15 11 13 11 12436.9 9826.65210 -0.00018 0.00200 9826.6523 461.4805 212964.27 21. 7 0 7 6 0 6 15 9 13 9 12436.9 9826.55140 0.00105 0.00200 9826.5503 461.4805 212964.27 22. 7 0 7 6 0 6 15 7 13 7 12436.9 9826.47150 0.00325 0.00200 9826.4682 461.4805 212964.27 23. 7 0 7 6 0 6 15 5 13 5 12436.9 9826.40380 -0.00255 0.00200 9826.4064 461.4805 212964.27 24. 7 0 7 6 0 6 15 3 13 3 12436.9 9826.36120 -0.00373 0.00200 9826.3649 461.4805 212964.27 25. 7 0 7 6 0 6 15 1 13 1 12436.9 9826.34140 -0.00278 0.00200 9826.3442 461.4805 212964.27 ! ! F 13/2 <-- 11/2 ! 26. 7 0 7 6 0 6 13 11 11 11 0.0 9813.82010 -0.00026 0.00200 9813.8204 0.0000 0.00 ! 27. 7 0 7 6 0 6 13 11 11 11 12436.9 9814.16760 -0.00141 0.00200 9814.1690 461.4805 212964.27 28. 7 0 7 6 0 6 13 9 11 9 12436.9 9814.02840 0.00029 0.00200 9814.0281 461.4805 212964.27 29. 7 0 7 6 0 6 13 7 11 7 12436.9 9813.91730 0.00202 0.00200 9813.9153 461.4805 212964.27 30. 7 0 7 6 0 6 13 5 11 5 12436.9 9813.83100 0.00040 0.00200 9813.8306 461.4805 212964.27 31. 7 0 7 6 0 6 13 3 11 3 12436.9 9813.76950 -0.00461 0.00200 9813.7741 461.4805 212964.27 32. 7 0 7 6 0 6 13 1 11 1 12436.9 9813.74360 -0.00226 0.00200 9813.7459 461.4805 212964.27 ! ! F 11/2 <-- 9/2 ! 33. 7 0 7 6 0 6 11 9 9 9 0.0 9808.50770 0.00004 0.00200 9808.5077 0.0000 0.00 ! 34. 7 0 7 6 0 6 11 9 9 9 12436.9 9808.90490 -0.00162 0.00200 9808.9065 461.4805 212964.27 35. 7 0 7 6 0 6 11 7 9 7 12436.9 9808.71710 0.00026 0.00200 9808.7168 461.4805 212964.27 36. 7 0 7 6 0 6 11 5 9 5 12436.9 9808.57730 0.00288 0.00200 9808.5744 461.4805 212964.27 37. 7 0 7 6 0 6 11 3 9 3 12436.9 9808.48170 0.00230 0.00200 9808.4794 461.4805 212964.27 38. 7 0 7 6 0 6 11 1 9 1 12436.9 9808.42970 -0.00217 0.00200 9808.4319 461.4805 212964.27 ! ! F 9/2 <-- 7/2 ! 39. 7 0 7 6 0 6 9 7 7 7 0.0 9816.43600 0.00029 0.00200 9816.4357 0.0000 0.00 ! 40. 7 0 7 6 0 6 9 7 7 7 12436.9 9816.96930 -0.00223 0.00200 9816.9715 461.4805 212964.27 41. 7 0 7 6 0 6 9 5 7 5 12436.9 9816.64800 -0.00077 0.00200 9816.6488 461.4805 212964.27 42. 7 0 7 6 0 6 9 3 7 3 12436.9 9816.43340 -0.00033 0.00200 9816.4337 461.4805 212964.27 43. 7 0 7 6 0 6 9 1 7 1 12436.9 9816.32480 -0.00145 0.00200 9816.3263 461.4805 212964.27 Standard deviation = 0.002387 Weighted deviation = 1.193374 ITERATION NO = 3 CONSTANTS, deviations and changes: Mu.a = 1.624965837 +- 0.001542167 -0.000000001 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 5669.126 1:Xab /MHz 0. B /MHz 750.414323 1:XJ.a/kHz 0. C /MHz 662.636162 1:XK.a/kHz 0. DJ /kHz 0.0195479 1:XJbc/kHz 0. DJK /kHz 0.164648 1:Ma /MHz -0.00167 DK /kHz 0.891 1:Mb-c/MHz 0. dJ /kHz 0.00253098 1:Tr /MHz -0.00687 dK /kHz 0.15554 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 1.6249(15) hK / Hz 0. Mu.b /D 0. LKKJ /mHz 0. Mu.c /D 0. 1:Xa /MHz -1892.0398 d /cm 26.95 1:Xb-c/MHz 65.6028 k /cm 0. 1:X.bb /MHz 978.821300000000 1:X.cc /MHz 913.218500000000 ------------------------------------------------------------------------------