____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 14.XI.2022 Zbigniew KISIEL ------------------------------------------------------------------------------ n-butanol, TGt conformer ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 2 The fit will be made to TRANSITION FREQUENCIES 74 Lines read in 74 Lines fitted ---> 6 field free and 68 at non-zero field 3 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 AE averaged state frequencies from ! the Kawashima et al. JPCA 2022 paper. Assumed spectroscopic parameters are ! from refit of the AE-averaged subset from that paper limited to Ka=2. ! !----------------------------------------------------------- ! 1_11 <- 0_00 bR !----------------------------------------------------------- 1. 1 1 1 0 0 0 2 0 0 0 0.0 14657.17380 -0.00087 14657.1747 0.0000 0.00 2. 1 1 1 0 0 0 2 0 0 0 3031.1 14657.58000 0.00077 14657.5792 112.3562 12623.91 3. 1 1 1 0 0 0 2 0 0 0 4053.0 14657.89930 0.00170 14657.8976 150.2358 22570.78 4. 1 1 1 0 0 0 2 0 0 0 5056.4 14658.30090 0.00184 14658.2991 187.4296 35129.84 5. 1 1 1 0 0 0 2 0 0 0 6068.8 14658.79610 0.00313 14658.7930 224.9570 50605.65 6. 1 1 1 0 0 0 2 0 0 0 7081.5 14659.37390 -0.00194 14659.3758 262.4956 68903.91 7. 1 1 1 0 0 0 2 0 0 0 8085.2 14660.03800 -0.00262 14660.0406 299.7005 89820.39 !----------------------------------------------------------- ! 1_10 <- 0_00 cR !----------------------------------------------------------- 8. 1 1 0 0 0 0 2 0 0 0 0.0 14839.20240 -0.00133 14839.2037 0.0000 0.00 9. 1 1 0 0 0 0 2 0 0 0 3027.5 14839.53140 -0.00123 14839.5326 112.2227 12593.94 10. 1 1 0 0 0 0 2 0 0 0 4041.6 14839.79080 0.00068 14839.7901 149.8132 22443.99 11. 1 1 0 0 0 0 2 0 0 0 5054.9 14840.12180 0.00031 14840.1215 187.3740 35109.00 12. 1 1 0 0 0 0 2 0 0 0 6079.3 14840.53150 -0.00051 14840.5320 225.3462 50780.92 13. 1 1 0 0 0 0 2 0 0 0 7067.6 14841.00210 0.00180 14841.0003 261.9803 68633.68 14. 1 1 0 0 0 0 2 0 0 0 8086.1 14841.55600 -0.00144 14841.5574 299.7339 89840.38 !----------------------------------------------------------- ! 2_11<-2_02 bQ !----------------------------------------------------------- 15. 2 1 1 2 0 2 4 0 4 0 0.0 10462.69900 -0.00047 10462.6995 0.0000 0.00 16. 2 1 1 2 0 2 4 4 4 4 2023.2 10462.94000 0.00404 10462.9360 74.9956 5624.33 17. 2 1 1 2 0 2 4 4 4 4 3031.3 10463.23270 0.00247 10463.2302 112.3636 12625.58 18. 2 1 1 2 0 2 4 4 4 4 4046.1 10463.65350 0.00870 10463.6448 149.9800 22494.00 19. 2 1 1 2 0 2 4 4 4 4 5054.2 10464.17790 0.00393 10464.1740 187.3480 35099.28 !----------------------------------------------------------- ! 3_03 <- 2_02 aR !----------------------------------------------------------- 20. 3 0 3 2 0 2 6 0 4 0 0.0 13673.15690 0.00006 13673.1568 0.0000 0.00 21. 3 0 3 2 0 2 6 0 4 0 3038.4 13673.57420 0.00443 13673.5698 112.6268 12684.79 22. 3 0 3 2 0 2 6 0 4 0 4048.6 13673.89240 0.00256 13673.8898 150.0727 22521.80 23. 3 0 3 2 0 2 6 0 4 0 5060.5 13674.30500 0.00327 13674.3017 187.5815 35186.84 24. 3 0 3 2 0 2 6 0 4 0 6066.6 13674.80290 0.00121 13674.8017 224.8755 50568.97 25. 3 0 3 2 0 2 6 0 4 0 8076.8 13676.06620 -0.00371 13676.0699 299.3891 89633.85 26. 3 0 3 2 0 2 6 2 4 2 3038.4 13673.51020 0.00435 13673.5058 112.6268 12684.79 27. 3 0 3 2 0 2 6 2 4 2 4048.6 13673.77590 -0.00062 13673.7765 150.0727 22521.80 28. 3 0 3 2 0 2 6 2 4 2 5060.5 13674.12420 -0.00081 13674.1250 187.5815 35186.84 29. 3 0 3 2 0 2 6 2 4 2 6076.2 13674.55290 0.00020 13674.5527 225.2313 50729.14 30. 3 0 3 2 0 2 6 2 4 2 7077.1 13675.05290 0.00239 13675.0505 262.3325 68818.32 31. 3 0 3 2 0 2 6 2 4 2 8076.8 13675.62570 0.00231 13675.6234 299.3891 89633.85 32. 3 0 3 2 0 2 6 4 4 4 3038.4 13673.31930 0.00559 13673.3137 112.6268 12684.79 33. 3 0 3 2 0 2 6 4 4 4 4048.6 13673.43590 0.00054 13673.4354 150.0727 22521.80 34. 3 0 3 2 0 2 6 4 4 4 5060.5 13673.59220 0.00021 13673.5920 187.5815 35186.84 35. 3 0 3 2 0 2 6 4 4 4 6076.2 13673.78430 0.00011 13673.7842 225.2313 50729.14 36. 3 0 3 2 0 2 6 4 4 4 7076.8 13674.01080 0.00299 13674.0078 262.3213 68812.48 37. 3 0 3 2 0 2 6 4 4 4 8076.8 13674.25940 -0.00589 13674.2653 299.3891 89633.85 ! Delta M = +1 38. 3 0 3 2 0 2 6 4 4 2 5060.5 13673.85510 -0.00153 13673.8566 187.5815 35186.84 39. 3 0 3 2 0 2 6 4 4 2 6076.2 13674.16390 -0.00188 13674.1658 225.2313 50729.14 40. 3 0 3 2 0 2 6 4 4 2 7076.8 13674.52610 0.00058 13674.5255 262.3213 68812.48 41. 3 0 3 2 0 2 6 4 4 2 8076.8 13674.93510 -0.00469 13674.9398 299.3891 89633.85 42. 3 0 3 2 0 2 6 6 4 4 3038.4 13673.15220 -0.00025 13673.1524 112.6268 12684.79 43. 3 0 3 2 0 2 6 6 4 4 4048.6 13673.14400 -0.00504 13673.1490 150.0727 22521.80 44. 3 0 3 2 0 2 6 6 4 4 6066.2 13673.13890 -0.00044 13673.1393 224.8606 50562.30 45. 3 0 3 2 0 2 6 6 4 4 7074.9 13673.13620 0.00317 13673.1330 262.2509 68775.54 46. 3 0 3 2 0 2 6 6 4 4 8076.8 13673.13020 0.00438 13673.1258 299.3891 89633.85 !----------------------------------------------------------- ! 3_12 <- 2_11 aR !----------------------------------------------------------- 47. 3 1 2 2 1 1 6 0 4 0 0.0 13954.44580 0.00179 13954.4440 0.0000 0.00 48. 3 1 2 2 1 1 6 0 4 0 4043.2 13954.47500 -0.00197 13954.4770 149.8725 22461.76 49. 3 1 2 2 1 1 6 0 4 0 5060.8 13954.49240 -0.00324 13954.4956 187.5927 35191.01 50. 3 1 2 2 1 1 6 0 4 0 6057.1 13954.52400 0.00605 13954.5180 224.5233 50410.72 51. 3 1 2 2 1 1 6 0 4 0 7071.1 13954.54380 -0.00096 13954.5448 262.1100 68701.68 52. 3 1 2 2 1 1 6 0 4 0 8085.6 13954.58060 0.00490 13954.5757 299.7153 89829.27 53. 3 1 2 2 1 1 6 2 4 2 4043.2 13954.33530 -0.00188 13954.3372 149.8725 22461.76 54. 3 1 2 2 1 1 6 2 4 2 5060.8 13954.27590 -0.00077 13954.2767 187.5927 35191.01 55. 3 1 2 2 1 1 6 2 4 2 6057.1 13954.20150 -0.00286 13954.2044 224.5233 50410.72 56. 3 1 2 2 1 1 6 2 4 2 7071.1 13954.11820 0.00070 13954.1175 262.1100 68701.68 57. 3 1 2 2 1 1 6 2 4 2 8085.6 13954.01610 -0.00113 13954.0172 299.7153 89829.27 58. 3 1 2 2 1 1 6 4 4 4 2020.0 13954.31470 0.00203 13954.3127 74.8769 5606.56 59. 3 1 2 2 1 1 6 4 4 4 4043.2 13953.91440 -0.00388 13953.9183 149.8725 22461.76 60. 3 1 2 2 1 1 6 4 4 4 5060.8 13953.61880 -0.00211 13953.6209 187.5927 35191.01 61. 3 1 2 2 1 1 6 4 4 4 6057.1 13953.27370 0.00779 13953.2659 224.5233 50410.72 62. 3 1 2 2 1 1 6 4 4 4 7075.6 13952.83780 -0.00020 13952.8380 262.2769 68789.15 ! Delta M = +1 63. 3 1 2 2 1 1 6 6 4 4 4043.2 13954.06350 -0.00472 13954.0682 149.8725 22461.76 64. 3 1 2 2 1 1 6 6 4 4 5060.8 13953.86270 0.00688 13953.8558 187.5927 35191.01 65. 3 1 2 2 1 1 6 6 4 4 6064.7 13953.60510 0.00481 13953.6003 224.8050 50537.30 !----------------------------------------------------------- ! 3_13<-2_12 aR !----------------------------------------------------------- 66. 3 1 3 2 1 2 6 0 4 0 0.0 13408.40100 -0.00023 13408.4012 0.0000 0.00 67. 3 1 3 2 1 2 6 0 4 0 3038.8 13408.42560 0.00388 13408.4217 112.6416 12688.13 68. 3 1 3 2 1 2 6 2 4 2 3038.8 13408.49490 0.00369 13408.4912 112.6416 12688.13 69. 3 1 3 2 1 2 6 2 4 2 4043.7 13408.56290 0.00235 13408.5606 149.8910 22467.32 70. 3 1 3 2 1 2 6 2 4 2 5054.9 13408.64900 -0.00116 13408.6502 187.3740 35109.00 71. 3 1 3 2 1 2 6 4 4 4 2028.4 13408.53570 0.00150 13408.5342 75.1883 5653.28 72. 3 1 3 2 1 2 6 4 4 4 3038.8 13408.70180 0.00224 13408.6996 112.6416 12688.13 73. 3 1 3 2 1 2 6 4 4 4 4043.7 13408.92900 -0.00022 13408.9292 149.8910 22467.32 74. 3 1 3 2 1 2 6 4 4 4 5054.9 13409.22540 -0.00034 13409.2257 187.3740 35109.00 Standard deviation = 0.003153 ITERATION NO = 3 CONSTANTS, deviations and changes: Mu.a = 0.713680449 +- 0.000365989 0.000000001 Mu.b = 0.898876976 +- 0.000442430 0.000000000 Mu.c = 0.807144715 +- 0.000547181 0.000000000 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 12467.7415597117 1:Xab /MHz 0. B /MHz 2371.5177110614 1:XJ.a/kHz 0. C /MHz 2189.4793994294 1:XK.a/kHz 0. DJ /kHz 0.756259417 1:XJbc/kHz 0. DJK /kHz -6.180283871 1:Ma /MHz 0. DK /kHz 60.254623227 1:Mb-c/MHz 0. dJ /kHz 0.124839613 1:Tr /MHz 0. dK /kHz 2.063149976 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 0.71368(36) hK / Hz 0. Mu.b /D 0.89887(44) LKKJ /mHz 0. Mu.c /D 0.80714(54) 1:Xa /MHz 0. d /cm 26.9776 1:Xb-c/MHz 0. k /cm 0. CORRELATION COEFFICIENTS: Mu.a Mu.b Mu.c Mu.a 1.0000 Mu.b -0.2588 1.0000 Mu.c -0.0867 0.7003 1.0000 WORST FITTED LINES: J K K <- J K K F MF<- F MF Volts Obs Obs-Calc Calc Field Field**2 -1 +1 -1 +1 18. 2 1 1 2 0 2 4 4 4 4 4046.1 10463.65350 0.00870 10463.6448 149.9800 22494.00 61. 3 1 2 2 1 1 6 4 4 4 6057.1 13953.27370 0.00779 13953.2659 224.5233 50410.72 64. 3 1 2 2 1 1 6 6 4 4 5060.8 13953.86270 0.00688 13953.8558 187.5927 35191.01 50. 3 1 2 2 1 1 6 0 4 0 6057.1 13954.52400 0.00605 13954.5180 224.5233 50410.72 37. 3 0 3 2 0 2 6 4 4 4 8076.8 13674.25940 -0.00589 13674.2653 299.3891 89633.85 CONTRIBUTIONS (from gradients) OF INDIVIDUAL CONSTANTS TO FREQUENCY: Mu.a Mu.b Mu.c ! ! Zero field frequencies are AE averaged state frequencies from ! the Kawashima et al. JPCA 2022 paper. Assumed spectroscopic parameters are ! from refit of the AE-averaged subset from that paper limited to Ka=2. ! !----------------------------------------------------------- ! 1_11 <- 0_00 bR !----------------------------------------------------------- 1. 1 1 1 0 0 0 2 0 0 0 0.0 14657.1738 0.00000 0.00000 0.00000 2. 1 1 1 0 0 0 2 0 0 0 3031.1 14657.5800 0.08264 0.28555 -0.03609 3. 1 1 1 0 0 0 2 0 0 0 4053.0 14657.8993 0.14775 0.51008 -0.06418 4. 1 1 1 0 0 0 2 0 0 0 5056.4 14658.3009 0.22996 0.79298 -0.09921 5. 1 1 1 0 0 0 2 0 0 0 6068.8 14658.7961 0.33127 1.14067 -0.14171 6. 1 1 1 0 0 0 2 0 0 0 7081.5 14659.3739 0.45106 1.55048 -0.19102 7. 1 1 1 0 0 0 2 0 0 0 8085.2 14660.0380 0.58800 2.01721 -0.24613 !----------------------------------------------------------- ! 1_10 <- 0_00 cR !----------------------------------------------------------- 8. 1 1 0 0 0 0 2 0 0 0 0.0 14839.2024 0.00000 0.00000 0.00000 9. 1 1 0 0 0 0 2 0 0 0 3027.5 14839.5314 0.08386 0.04581 -0.19942 10. 1 1 0 0 0 0 2 0 0 0 4041.6 14839.7908 0.14944 0.08189 -0.35560 11. 1 1 0 0 0 0 2 0 0 0 5054.9 14840.1218 0.23376 0.12862 -0.55669 12. 1 1 0 0 0 0 2 0 0 0 6079.3 14840.5315 0.33809 0.18698 -0.80596 13. 1 1 0 0 0 0 2 0 0 0 7067.6 14841.0021 0.45693 0.25417 -1.09050 14. 1 1 0 0 0 0 2 0 0 0 8086.1 14841.5560 0.59808 0.33496 -1.42928 !----------------------------------------------------------- ! 2_11<-2_02 bQ !----------------------------------------------------------- 15. 2 1 1 2 0 2 4 0 4 0 0.0 10462.6990 0.00000 0.00000 0.00000 16. 2 1 1 2 0 2 4 4 4 4 2023.2 10462.9400 0.14861 0.07102 -0.01682 17. 2 1 1 2 0 2 4 4 4 4 3031.3 10463.2327 0.33336 0.15939 -0.03781 18. 2 1 1 2 0 2 4 4 4 4 4046.1 10463.6535 0.59334 0.28388 -0.06746 19. 2 1 1 2 0 2 4 4 4 4 5054.2 10464.1779 0.92465 0.44280 -0.10546 !----------------------------------------------------------- ! 3_03 <- 2_02 aR !----------------------------------------------------------- 20. 3 0 3 2 0 2 6 0 4 0 0.0 13673.1569 0.00000 0.00000 0.00000 21. 3 0 3 2 0 2 6 0 4 0 3038.4 13673.5742 -0.00911 0.24784 -0.17408 22. 3 0 3 2 0 2 6 0 4 0 4048.6 13673.8924 -0.01615 0.43984 -0.30896 23. 3 0 3 2 0 2 6 0 4 0 5060.5 13674.3050 -0.02520 0.68678 -0.48245 24. 3 0 3 2 0 2 6 0 4 0 6066.6 13674.8029 -0.03616 0.98631 -0.69292 25. 3 0 3 2 0 2 6 0 4 0 8076.8 13676.0662 -0.06385 1.74511 -1.22625 26. 3 0 3 2 0 2 6 2 4 2 3038.4 13673.5102 -0.00249 0.20503 -0.14648 27. 3 0 3 2 0 2 6 2 4 2 4048.6 13673.7759 -0.00433 0.36398 -0.26005 28. 3 0 3 2 0 2 6 2 4 2 5060.5 13674.1242 -0.00656 0.56858 -0.40623 29. 3 0 3 2 0 2 6 2 4 2 6076.2 13674.5529 -0.00911 0.81956 -0.58556 30. 3 0 3 2 0 2 6 2 4 2 7077.1 13675.0529 -0.01181 1.11154 -0.79419 31. 3 0 3 2 0 2 6 2 4 2 8076.8 13675.6257 -0.01455 1.44736 -1.03416 32. 3 0 3 2 0 2 6 4 4 4 3038.4 13673.3193 0.01710 0.07629 -0.06349 33. 3 0 3 2 0 2 6 4 4 4 4048.6 13673.4359 0.03035 0.13545 -0.11272 34. 3 0 3 2 0 2 6 4 4 4 5060.5 13673.5922 0.04743 0.21161 -0.17610 35. 3 0 3 2 0 2 6 4 4 4 6076.2 13673.7843 0.06838 0.30507 -0.25388 36. 3 0 3 2 0 2 6 4 4 4 7076.8 13674.0108 0.09277 0.41381 -0.34437 37. 3 0 3 2 0 2 6 4 4 4 8076.8 13674.2594 0.12085 0.53900 -0.44855 ! Delta M = +1 38. 3 0 3 2 0 2 6 4 4 2 5060.5 13673.8551 -0.02316 0.43729 -0.28574 39. 3 0 3 2 0 2 6 4 4 2 6076.2 13674.1639 -0.03304 0.63029 -0.41187 40. 3 0 3 2 0 2 6 4 4 2 7076.8 13674.5261 -0.04425 0.85472 -0.55854 41. 3 0 3 2 0 2 6 4 4 2 8076.8 13674.9351 -0.05681 1.11298 -0.72731 42. 3 0 3 2 0 2 6 6 4 4 3038.4 13673.1522 0.00712 -0.00260 0.00891 43. 3 0 3 2 0 2 6 6 4 4 4048.6 13673.1440 0.01264 -0.00462 0.01582 44. 3 0 3 2 0 2 6 6 4 4 6066.2 13673.1389 0.02838 -0.01037 0.03551 45. 3 0 3 2 0 2 6 6 4 4 7074.9 13673.1362 0.03860 -0.01410 0.04829 46. 3 0 3 2 0 2 6 6 4 4 8076.8 13673.1302 0.05031 -0.01838 0.06293 !----------------------------------------------------------- ! 3_12 <- 2_11 aR !----------------------------------------------------------- 47. 3 1 2 2 1 1 6 0 4 0 0.0 13954.4458 0.00000 0.00000 0.00000 48. 3 1 2 2 1 1 6 0 4 0 4043.2 13954.4750 -0.00445 -0.00060 -0.03799 49. 3 1 2 2 1 1 6 0 4 0 5060.8 13954.4924 -0.00697 -0.00094 -0.05952 50. 3 1 2 2 1 1 6 0 4 0 6057.1 13954.5240 -0.00999 -0.00136 -0.08524 51. 3 1 2 2 1 1 6 0 4 0 7071.1 13954.5438 -0.01361 -0.00187 -0.11614 52. 3 1 2 2 1 1 6 0 4 0 8085.6 13954.5806 -0.01780 -0.00247 -0.15181 53. 3 1 2 2 1 1 6 2 4 2 4043.2 13954.3353 -0.12606 -0.01838 -0.03764 54. 3 1 2 2 1 1 6 2 4 2 5060.8 13954.2759 -0.19741 -0.02878 -0.05894 55. 3 1 2 2 1 1 6 2 4 2 6057.1 13954.2015 -0.28265 -0.04119 -0.08438 56. 3 1 2 2 1 1 6 2 4 2 7071.1 13954.1182 -0.38498 -0.05609 -0.11492 57. 3 1 2 2 1 1 6 2 4 2 8085.6 13954.0161 -0.50303 -0.07328 -0.15013 58. 3 1 2 2 1 1 6 4 4 4 2020.0 13954.3147 -0.12253 -0.01791 -0.00914 59. 3 1 2 2 1 1 6 4 4 4 4043.2 13953.9144 -0.48991 -0.07164 -0.03645 60. 3 1 2 2 1 1 6 4 4 4 5060.8 13953.6188 -0.76636 -0.11207 -0.05691 61. 3 1 2 2 1 1 6 4 4 4 6057.1 13953.2737 -1.09579 -0.16027 -0.08118 62. 3 1 2 2 1 1 6 4 4 4 7075.6 13952.8378 -1.49199 -0.21824 -0.11021 ! Delta M = +1 63. 3 1 2 2 1 1 6 6 4 4 4043.2 13954.0635 -0.41255 0.00748 -0.02991 64. 3 1 2 2 1 1 6 6 4 4 5060.8 13953.8627 -0.64521 0.01188 -0.04670 65. 3 1 2 2 1 1 6 6 4 4 6064.7 13953.6051 -0.92462 0.01732 -0.06677 !----------------------------------------------------------- ! 3_13<-2_12 aR !----------------------------------------------------------- 66. 3 1 3 2 1 2 6 0 4 0 0.0 13408.4010 0.00000 0.00000 0.00000 67. 3 1 3 2 1 2 6 0 4 0 3038.8 13408.4256 -0.00262 0.02309 -0.00002 68. 3 1 3 2 1 2 6 2 4 2 3038.8 13408.4949 0.07457 0.02342 0.00801 69. 3 1 3 2 1 2 6 2 4 2 4043.7 13408.5629 0.13200 0.04146 0.01417 70. 3 1 3 2 1 2 6 2 4 2 5054.9 13408.6490 0.20619 0.06477 0.02212 71. 3 1 3 2 1 2 6 4 4 4 2028.4 13408.5357 0.13636 0.01088 0.01431 72. 3 1 3 2 1 2 6 4 4 4 3038.8 13408.7018 0.30581 0.02439 0.03207 73. 3 1 3 2 1 2 6 4 4 4 4043.7 13408.9290 0.54093 0.04311 0.05668 74. 3 1 3 2 1 2 6 4 4 4 5054.9 13409.2254 0.84413 0.06721 0.08837 ------------------------------------------------------------------------------