____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 4.X.2017 Zbigniew KISIEL ------------------------------------------------------------------------------ 79Br Bromobenzene ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 2 The fit will be made to TRANSITION FREQUENCIES 47 Lines read in 47 Lines fitted ---> 4 field free and 43 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 5_05 <-- 4_04 ! ! F 7/2 <-- 5/2 ! 1. 5 0 5 4 0 4 7 5 5 5 0.0 9143.30970 0.00006 0.00200 9143.3096 0.0000 0.00 ! 2. 5 0 5 4 0 4 7 5 5 5 2648.8 9143.35240 0.00014 0.00200 9143.3523 98.2857 9660.08 3. 5 0 5 4 0 4 7 3 5 3 2648.8 9143.31650 -0.00022 0.00200 9143.3167 98.2857 9660.08 4. 5 0 5 4 0 4 7 1 5 1 2648.8 9143.29780 -0.00115 0.00200 9143.2989 98.2857 9660.08 ! 5. 5 0 5 4 0 4 7 5 5 5 5391.1 9143.48680 0.00054 0.00200 9143.4863 200.0408 40016.33 6. 5 0 5 4 0 4 7 3 5 3 5391.1 9143.33900 -0.00001 0.00200 9143.3390 200.0408 40016.33 7. 5 0 5 4 0 4 7 1 5 1 5391.1 9143.26420 -0.00115 0.00200 9143.2653 200.0408 40016.33 ! 8. 5 0 5 4 0 4 7 5 5 5 7613.9 9143.66160 -0.00051 0.00200 9143.6621 282.5195 79817.26 9. 5 0 5 4 0 4 7 3 5 3 7613.9 9143.37070 0.00234 0.00200 9143.3684 282.5195 79817.26 10. 5 0 5 4 0 4 7 1 5 1 7613.9 9143.21950 -0.00182 0.00200 9143.2213 282.5195 79817.26 ! 11. 5 0 5 4 0 4 7 5 5 5 9302.4 9143.83720 0.00114 0.00200 9143.8361 345.1725 119144.08 12. 5 0 5 4 0 4 7 3 5 3 9302.4 9143.39850 0.00101 0.00200 9143.3975 345.1725 119144.08 13. 5 0 5 4 0 4 7 1 5 1 9302.4 9143.17610 -0.00174 0.00200 9143.1778 345.1725 119144.08 ! 14. 5 0 5 4 0 4 7 5 5 5 10810.7 9144.01890 -0.00211 0.00200 9144.0210 401.1391 160912.61 15. 5 0 5 4 0 4 7 3 5 3 10810.7 9143.42950 0.00092 0.00200 9143.4286 401.1391 160912.61 16. 5 0 5 4 0 4 7 1 5 1 10810.7 9143.13050 -0.00119 0.00200 9143.1317 401.1391 160912.61 ! 17. 5 0 5 4 0 4 7 5 5 5 12433.5 9144.24800 -0.00327 0.00200 9144.2513 461.3544 212847.85 18. 5 0 5 4 0 4 7 3 5 3 12433.5 9143.46800 0.00056 0.00200 9143.4674 461.3544 212847.85 19. 5 0 5 4 0 4 7 1 5 1 12433.5 9143.07320 -0.00114 0.00200 9143.0743 461.3544 212847.85 ! ! F 9/2 <-- 7/2 ! 20. 5 0 5 4 0 4 9 5 7 5 0.0 9142.66280 -0.00012 0.00200 9142.6629 0.0000 0.00 ! 21. 5 0 5 4 0 4 9 7 7 7 5391.1 9142.80830 0.00035 0.00200 9142.8080 200.0408 40016.33 22. 5 0 5 4 0 4 9 5 7 5 5391.1 9142.71750 -0.00148 0.00200 9142.7190 200.0408 40016.33 23. 5 0 5 4 0 4 9 3 7 3 5391.1 9142.65790 -0.00176 0.00200 9142.6597 200.0408 40016.33 24. 5 0 5 4 0 4 9 1 7 1 5391.1 9142.62900 -0.00100 0.00200 9142.6300 200.0408 40016.33 ! 25. 5 0 5 4 0 4 9 7 7 7 7613.9 9142.95420 0.00150 0.00200 9142.9527 282.5195 79817.26 26. 5 0 5 4 0 4 9 5 7 5 7613.9 9142.77510 0.00012 0.00200 9142.7750 282.5195 79817.26 27. 5 0 5 4 0 4 9 3 7 3 7613.9 9142.65570 -0.00080 0.00200 9142.6565 282.5195 79817.26 28. 5 0 5 4 0 4 9 1 7 1 7613.9 9142.59650 -0.00077 0.00200 9142.5973 282.5195 79817.26 ! 29. 5 0 5 4 0 4 9 5 7 5 9302.4 9142.83120 0.00064 0.00200 9142.8306 345.1725 119144.08 30. 5 0 5 4 0 4 9 3 7 3 9302.4 9142.65250 -0.00097 0.00200 9142.6535 345.1725 119144.08 31. 5 0 5 4 0 4 9 1 7 1 9302.4 9142.56400 -0.00093 0.00200 9142.5649 345.1725 119144.08 ! 32. 5 0 5 4 0 4 9 7 7 7 10810.7 9143.25100 0.00185 0.00200 9143.2491 401.1391 160912.61 33. 5 0 5 4 0 4 9 5 7 5 10810.7 9142.89070 0.00086 0.00200 9142.8898 401.1391 160912.61 34. 5 0 5 4 0 4 9 3 7 3 10810.7 9142.64810 -0.00223 0.00200 9142.6503 401.1391 160912.61 35. 5 0 5 4 0 4 9 1 7 1 10810.7 9142.53000 -0.00059 0.00200 9142.5306 401.1391 160912.61 ! 36. 5 0 5 4 0 4 9 5 7 5 12433.5 9142.96490 0.00098 0.00200 9142.9639 461.3544 212847.85 37. 5 0 5 4 0 4 9 3 7 3 12433.5 9142.64470 -0.00185 0.00200 9142.6466 461.3544 212847.85 38. 5 0 5 4 0 4 9 1 7 1 12433.5 9142.48620 -0.00169 0.00200 9142.4879 461.3544 212847.85 ! ! Transition 6_06 <-- 5_05 ! ! F 9/2 <-- 7/2 ! 39. 6 0 6 5 0 5 9 7 7 7 0.0 10931.27700 -0.00028 0.00200 10931.2773 0.0000 0.00 ! 40. 6 0 6 5 0 5 9 7 7 7 12424.0 10931.92080 -0.00060 0.00200 10931.9214 461.0019 212522.71 41. 6 0 6 5 0 5 9 5 7 5 12424.0 10931.51880 0.00040 0.00200 10931.5184 461.0019 212522.71 42. 6 0 6 5 0 5 9 1 7 1 12424.0 10931.11250 -0.00220 0.00200 10931.1147 461.0019 212522.71 ! ! F 11/2 <-- 9/2 ! 43. 6 0 6 5 0 5 11 9 9 9 0.0 10930.70730 0.00008 0.00200 10930.7072 0.0000 0.00 ! 44. 6 0 6 5 0 5 11 7 9 7 12424.0 10930.98670 0.00067 0.00200 10930.9860 461.0019 212522.71 45. 6 0 6 5 0 5 11 5 9 5 12424.0 10930.78130 0.00236 0.00200 10930.7789 461.0019 212522.71 46. 6 0 6 5 0 5 11 3 9 3 12424.0 10930.63740 -0.00328 0.00200 10930.6407 461.0019 212522.71 47. 6 0 6 5 0 5 11 1 9 1 12424.0 10930.57020 -0.00129 0.00200 10930.5715 461.0019 212522.71 Standard deviation = 0.001392 Weighted deviation = 0.696081 ITERATION NO = 1 CONSTANTS, deviations and changes: Mu.a = 1.715218852 +- 0.000655561 0.000218852 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 5_05 <-- 4_04 ! ! F 7/2 <-- 5/2 ! 1. 5 0 5 4 0 4 7 5 5 5 0.0 9143.30970 0.00006 0.00200 9143.3096 0.0000 0.00 ! 2. 5 0 5 4 0 4 7 5 5 5 2648.8 9143.35240 0.00013 0.00200 9143.3523 98.2857 9660.08 3. 5 0 5 4 0 4 7 3 5 3 2648.8 9143.31650 -0.00022 0.00200 9143.3167 98.2857 9660.08 4. 5 0 5 4 0 4 7 1 5 1 2648.8 9143.29780 -0.00115 0.00200 9143.2989 98.2857 9660.08 ! 5. 5 0 5 4 0 4 7 5 5 5 5391.1 9143.48680 0.00050 0.00200 9143.4863 200.0408 40016.33 6. 5 0 5 4 0 4 7 3 5 3 5391.1 9143.33900 -0.00002 0.00200 9143.3390 200.0408 40016.33 7. 5 0 5 4 0 4 7 1 5 1 5391.1 9143.26420 -0.00114 0.00200 9143.2653 200.0408 40016.33 ! 8. 5 0 5 4 0 4 7 5 5 5 7613.9 9143.66160 -0.00060 0.00200 9143.6622 282.5195 79817.26 9. 5 0 5 4 0 4 7 3 5 3 7613.9 9143.37070 0.00233 0.00200 9143.3684 282.5195 79817.26 10. 5 0 5 4 0 4 7 1 5 1 7613.9 9143.21950 -0.00180 0.00200 9143.2213 282.5195 79817.26 ! 11. 5 0 5 4 0 4 7 5 5 5 9302.4 9143.83720 0.00101 0.00200 9143.8362 345.1725 119144.08 12. 5 0 5 4 0 4 7 3 5 3 9302.4 9143.39850 0.00099 0.00200 9143.3975 345.1725 119144.08 13. 5 0 5 4 0 4 7 1 5 1 9302.4 9143.17610 -0.00171 0.00200 9143.1778 345.1725 119144.08 ! 14. 5 0 5 4 0 4 7 5 5 5 10810.7 9144.01890 -0.00229 0.00200 9144.0212 401.1391 160912.61 15. 5 0 5 4 0 4 7 3 5 3 10810.7 9143.42950 0.00089 0.00200 9143.4286 401.1391 160912.61 16. 5 0 5 4 0 4 7 1 5 1 10810.7 9143.13050 -0.00114 0.00200 9143.1316 401.1391 160912.61 ! 17. 5 0 5 4 0 4 7 5 5 5 12433.5 9144.24800 -0.00351 0.00200 9144.2515 461.3544 212847.85 18. 5 0 5 4 0 4 7 3 5 3 12433.5 9143.46800 0.00052 0.00200 9143.4675 461.3544 212847.85 19. 5 0 5 4 0 4 7 1 5 1 12433.5 9143.07320 -0.00108 0.00200 9143.0743 461.3544 212847.85 ! ! F 9/2 <-- 7/2 ! 20. 5 0 5 4 0 4 9 5 7 5 0.0 9142.66280 -0.00012 0.00200 9142.6629 0.0000 0.00 ! 21. 5 0 5 4 0 4 9 7 7 7 5391.1 9142.80830 0.00031 0.00200 9142.8080 200.0408 40016.33 22. 5 0 5 4 0 4 9 5 7 5 5391.1 9142.71750 -0.00149 0.00200 9142.7190 200.0408 40016.33 23. 5 0 5 4 0 4 9 3 7 3 5391.1 9142.65790 -0.00176 0.00200 9142.6597 200.0408 40016.33 24. 5 0 5 4 0 4 9 1 7 1 5391.1 9142.62900 -0.00099 0.00200 9142.6300 200.0408 40016.33 ! 25. 5 0 5 4 0 4 9 7 7 7 7613.9 9142.95420 0.00142 0.00200 9142.9528 282.5195 79817.26 26. 5 0 5 4 0 4 9 5 7 5 7613.9 9142.77510 0.00009 0.00200 9142.7750 282.5195 79817.26 27. 5 0 5 4 0 4 9 3 7 3 7613.9 9142.65570 -0.00080 0.00200 9142.6565 282.5195 79817.26 28. 5 0 5 4 0 4 9 1 7 1 7613.9 9142.59650 -0.00075 0.00200 9142.5973 282.5195 79817.26 ! 29. 5 0 5 4 0 4 9 5 7 5 9302.4 9142.83120 0.00060 0.00200 9142.8306 345.1725 119144.08 30. 5 0 5 4 0 4 9 3 7 3 9302.4 9142.65250 -0.00097 0.00200 9142.6535 345.1725 119144.08 31. 5 0 5 4 0 4 9 1 7 1 9302.4 9142.56400 -0.00091 0.00200 9142.5649 345.1725 119144.08 ! 32. 5 0 5 4 0 4 9 7 7 7 10810.7 9143.25100 0.00170 0.00200 9143.2493 401.1391 160912.61 33. 5 0 5 4 0 4 9 5 7 5 10810.7 9142.89070 0.00080 0.00200 9142.8899 401.1391 160912.61 34. 5 0 5 4 0 4 9 3 7 3 10810.7 9142.64810 -0.00223 0.00200 9142.6503 401.1391 160912.61 35. 5 0 5 4 0 4 9 1 7 1 10810.7 9142.53000 -0.00055 0.00200 9142.5306 401.1391 160912.61 ! 36. 5 0 5 4 0 4 9 5 7 5 12433.5 9142.96490 0.00090 0.00200 9142.9640 461.3544 212847.85 37. 5 0 5 4 0 4 9 3 7 3 12433.5 9142.64470 -0.00185 0.00200 9142.6465 461.3544 212847.85 38. 5 0 5 4 0 4 9 1 7 1 12433.5 9142.48620 -0.00165 0.00200 9142.4878 461.3544 212847.85 ! ! Transition 6_06 <-- 5_05 ! ! F 9/2 <-- 7/2 ! 39. 6 0 6 5 0 5 9 7 7 7 0.0 10931.27700 -0.00028 0.00200 10931.2773 0.0000 0.00 ! 40. 6 0 6 5 0 5 9 7 7 7 12424.0 10931.92080 -0.00077 0.00200 10931.9216 461.0019 212522.71 41. 6 0 6 5 0 5 9 5 7 5 12424.0 10931.51880 0.00034 0.00200 10931.5185 461.0019 212522.71 42. 6 0 6 5 0 5 9 1 7 1 12424.0 10931.11250 -0.00216 0.00200 10931.1147 461.0019 212522.71 ! ! F 11/2 <-- 9/2 ! 43. 6 0 6 5 0 5 11 9 9 9 0.0 10930.70730 0.00008 0.00200 10930.7072 0.0000 0.00 ! 44. 6 0 6 5 0 5 11 7 9 7 12424.0 10930.98670 0.00059 0.00200 10930.9861 461.0019 212522.71 45. 6 0 6 5 0 5 11 5 9 5 12424.0 10930.78130 0.00234 0.00200 10930.7790 461.0019 212522.71 46. 6 0 6 5 0 5 11 3 9 3 12424.0 10930.63740 -0.00326 0.00200 10930.6407 461.0019 212522.71 47. 6 0 6 5 0 5 11 1 9 1 12424.0 10930.57020 -0.00125 0.00200 10930.5715 461.0019 212522.71 Standard deviation = 0.001390 Weighted deviation = 0.695237 ITERATION NO = 2 CONSTANTS, deviations and changes: Mu.a = 1.715218840 +- 0.000654681 -0.000000012 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 5_05 <-- 4_04 ! ! F 7/2 <-- 5/2 ! 1. 5 0 5 4 0 4 7 5 5 5 0.0 9143.30970 0.00006 0.00200 9143.3096 0.0000 0.00 ! 2. 5 0 5 4 0 4 7 5 5 5 2648.8 9143.35240 0.00013 0.00200 9143.3523 98.2857 9660.08 3. 5 0 5 4 0 4 7 3 5 3 2648.8 9143.31650 -0.00022 0.00200 9143.3167 98.2857 9660.08 4. 5 0 5 4 0 4 7 1 5 1 2648.8 9143.29780 -0.00115 0.00200 9143.2989 98.2857 9660.08 ! 5. 5 0 5 4 0 4 7 5 5 5 5391.1 9143.48680 0.00050 0.00200 9143.4863 200.0408 40016.33 6. 5 0 5 4 0 4 7 3 5 3 5391.1 9143.33900 -0.00002 0.00200 9143.3390 200.0408 40016.33 7. 5 0 5 4 0 4 7 1 5 1 5391.1 9143.26420 -0.00114 0.00200 9143.2653 200.0408 40016.33 ! 8. 5 0 5 4 0 4 7 5 5 5 7613.9 9143.66160 -0.00060 0.00200 9143.6622 282.5195 79817.26 9. 5 0 5 4 0 4 7 3 5 3 7613.9 9143.37070 0.00233 0.00200 9143.3684 282.5195 79817.26 10. 5 0 5 4 0 4 7 1 5 1 7613.9 9143.21950 -0.00180 0.00200 9143.2213 282.5195 79817.26 ! 11. 5 0 5 4 0 4 7 5 5 5 9302.4 9143.83720 0.00101 0.00200 9143.8362 345.1725 119144.08 12. 5 0 5 4 0 4 7 3 5 3 9302.4 9143.39850 0.00099 0.00200 9143.3975 345.1725 119144.08 13. 5 0 5 4 0 4 7 1 5 1 9302.4 9143.17610 -0.00171 0.00200 9143.1778 345.1725 119144.08 ! 14. 5 0 5 4 0 4 7 5 5 5 10810.7 9144.01890 -0.00229 0.00200 9144.0212 401.1391 160912.61 15. 5 0 5 4 0 4 7 3 5 3 10810.7 9143.42950 0.00089 0.00200 9143.4286 401.1391 160912.61 16. 5 0 5 4 0 4 7 1 5 1 10810.7 9143.13050 -0.00114 0.00200 9143.1316 401.1391 160912.61 ! 17. 5 0 5 4 0 4 7 5 5 5 12433.5 9144.24800 -0.00351 0.00200 9144.2515 461.3544 212847.85 18. 5 0 5 4 0 4 7 3 5 3 12433.5 9143.46800 0.00052 0.00200 9143.4675 461.3544 212847.85 19. 5 0 5 4 0 4 7 1 5 1 12433.5 9143.07320 -0.00108 0.00200 9143.0743 461.3544 212847.85 ! ! F 9/2 <-- 7/2 ! 20. 5 0 5 4 0 4 9 5 7 5 0.0 9142.66280 -0.00012 0.00200 9142.6629 0.0000 0.00 ! 21. 5 0 5 4 0 4 9 7 7 7 5391.1 9142.80830 0.00031 0.00200 9142.8080 200.0408 40016.33 22. 5 0 5 4 0 4 9 5 7 5 5391.1 9142.71750 -0.00149 0.00200 9142.7190 200.0408 40016.33 23. 5 0 5 4 0 4 9 3 7 3 5391.1 9142.65790 -0.00176 0.00200 9142.6597 200.0408 40016.33 24. 5 0 5 4 0 4 9 1 7 1 5391.1 9142.62900 -0.00099 0.00200 9142.6300 200.0408 40016.33 ! 25. 5 0 5 4 0 4 9 7 7 7 7613.9 9142.95420 0.00142 0.00200 9142.9528 282.5195 79817.26 26. 5 0 5 4 0 4 9 5 7 5 7613.9 9142.77510 0.00009 0.00200 9142.7750 282.5195 79817.26 27. 5 0 5 4 0 4 9 3 7 3 7613.9 9142.65570 -0.00080 0.00200 9142.6565 282.5195 79817.26 28. 5 0 5 4 0 4 9 1 7 1 7613.9 9142.59650 -0.00075 0.00200 9142.5973 282.5195 79817.26 ! 29. 5 0 5 4 0 4 9 5 7 5 9302.4 9142.83120 0.00060 0.00200 9142.8306 345.1725 119144.08 30. 5 0 5 4 0 4 9 3 7 3 9302.4 9142.65250 -0.00097 0.00200 9142.6535 345.1725 119144.08 31. 5 0 5 4 0 4 9 1 7 1 9302.4 9142.56400 -0.00091 0.00200 9142.5649 345.1725 119144.08 ! 32. 5 0 5 4 0 4 9 7 7 7 10810.7 9143.25100 0.00170 0.00200 9143.2493 401.1391 160912.61 33. 5 0 5 4 0 4 9 5 7 5 10810.7 9142.89070 0.00080 0.00200 9142.8899 401.1391 160912.61 34. 5 0 5 4 0 4 9 3 7 3 10810.7 9142.64810 -0.00223 0.00200 9142.6503 401.1391 160912.61 35. 5 0 5 4 0 4 9 1 7 1 10810.7 9142.53000 -0.00055 0.00200 9142.5306 401.1391 160912.61 ! 36. 5 0 5 4 0 4 9 5 7 5 12433.5 9142.96490 0.00090 0.00200 9142.9640 461.3544 212847.85 37. 5 0 5 4 0 4 9 3 7 3 12433.5 9142.64470 -0.00185 0.00200 9142.6465 461.3544 212847.85 38. 5 0 5 4 0 4 9 1 7 1 12433.5 9142.48620 -0.00165 0.00200 9142.4878 461.3544 212847.85 ! ! Transition 6_06 <-- 5_05 ! ! F 9/2 <-- 7/2 ! 39. 6 0 6 5 0 5 9 7 7 7 0.0 10931.27700 -0.00028 0.00200 10931.2773 0.0000 0.00 ! 40. 6 0 6 5 0 5 9 7 7 7 12424.0 10931.92080 -0.00077 0.00200 10931.9216 461.0019 212522.71 41. 6 0 6 5 0 5 9 5 7 5 12424.0 10931.51880 0.00034 0.00200 10931.5185 461.0019 212522.71 42. 6 0 6 5 0 5 9 1 7 1 12424.0 10931.11250 -0.00216 0.00200 10931.1147 461.0019 212522.71 ! ! F 11/2 <-- 9/2 ! 43. 6 0 6 5 0 5 11 9 9 9 0.0 10930.70730 0.00008 0.00200 10930.7072 0.0000 0.00 ! 44. 6 0 6 5 0 5 11 7 9 7 12424.0 10930.98670 0.00059 0.00200 10930.9861 461.0019 212522.71 45. 6 0 6 5 0 5 11 5 9 5 12424.0 10930.78130 0.00234 0.00200 10930.7790 461.0019 212522.71 46. 6 0 6 5 0 5 11 3 9 3 12424.0 10930.63740 -0.00326 0.00200 10930.6407 461.0019 212522.71 47. 6 0 6 5 0 5 11 1 9 1 12424.0 10930.57020 -0.00125 0.00200 10930.5715 461.0019 212522.71 Standard deviation = 0.001390 Weighted deviation = 0.695237 ITERATION NO = 3 CONSTANTS, deviations and changes: Mu.a = 1.715218840 +- 0.000654681 0.000000000 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 5667.755 1:Xab /MHz 0. B /MHz 994.903084 1:XJ.a/kHz 0. C /MHz 846.25593 1:XK.a/kHz 0. DJ /kHz 0.0300172 1:XJbc/kHz 0. DJK /kHz 0.195046 1:Ma /MHz -0.00177 DK /kHz 1.003 1:Mb-c/MHz 0. dJ /kHz 0.0049963 1:Tr /MHz -0.00557 dK /kHz 0.20028 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 1.71521(65) hK / Hz 0. Mu.b /D 0. LKKJ /mHz 0. Mu.c /D 0. 1:Xa /MHz 556.678333 d /cm 26.95 1:Xb-c/MHz -29.0156 k /cm 0. 1:X.bb /MHz -292.846966500000 1:X.cc /MHz -263.831366500000 ------------------------------------------------------------------------------