____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 4.X.2017 Zbigniew KISIEL ------------------------------------------------------------------------------ Anisole , 11.XII.2002 ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 1 The fit will be made to TRANSITION FREQUENCIES 28 Lines read in 28 Lines fitted ---> 2 field free and 26 at non-zero field 2 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 1. 3 1 3 2 0 2 6 0 4 0 0.0 10886.97940 -0.00012 10886.9795 0.0000 0.00 2. 3 1 3 2 0 2 6 0 4 0 3778.5 10886.79810 -0.00112 10886.7992 140.3082 19686.39 3. 3 1 3 2 0 2 6 0 4 0 6544.6 10886.43760 -0.00121 10886.4388 243.0227 59060.01 4. 3 1 3 2 0 2 6 0 4 0 7560.2 10886.25800 -0.00010 10886.2581 280.7352 78812.27 5. 3 1 3 2 0 2 6 0 4 0 8452.8 10886.07740 -0.00045 10886.0779 313.8804 98520.92 6. 3 1 3 2 0 2 6 0 4 0 9259.7 10885.89680 -0.00089 10885.8977 343.8433 118228.21 7. 3 1 3 2 0 2 6 0 4 0 10000.9 10885.71850 0.00071 10885.7178 371.3665 137913.08 8. 3 1 3 2 0 2 6 0 4 0 11002.1 10885.45430 0.00139 10885.4529 408.5444 166908.51 9. 3 1 3 2 0 2 6 4 4 4 3778.5 10887.38210 0.00030 10887.3818 140.3082 19686.39 10. 3 1 3 2 0 2 6 4 4 4 6544.6 10888.18710 0.00090 10888.1862 243.0227 59060.01 11. 3 1 3 2 0 2 6 4 4 4 7560.2 10888.58870 -0.00095 10888.5896 280.7352 78812.27 12. 3 1 3 2 0 2 6 4 4 4 8452.8 10888.99290 0.00076 10888.9921 313.8804 98520.92 13. 3 1 3 2 0 2 6 4 4 4 9259.7 10889.39460 0.00005 10889.3946 343.8433 118228.21 14. 3 1 3 2 0 2 6 4 4 4 10000.9 10889.79720 0.00076 10889.7964 371.3665 137913.08 15. 3 1 3 2 0 2 6 4 4 4 11002.1 10890.38680 -0.00151 10890.3883 408.5444 166908.51 16. 4 0 4 3 0 3 8 0 6 0 0.0 10837.72240 -0.00023 10837.7226 0.0000 0.00 17. 4 0 4 3 0 3 8 4 6 4 3778.5 10837.82330 0.00233 10837.8210 140.3082 19686.39 18. 4 0 4 3 0 3 8 4 6 4 6544.6 10838.01880 0.00116 10838.0176 243.0227 59060.01 19. 4 0 4 3 0 3 8 4 6 4 7560.2 10838.11690 0.00062 10838.1163 280.7352 78812.27 20. 4 0 4 3 0 3 8 4 6 4 8452.8 10838.21570 0.00099 10838.2147 313.8804 98520.92 21. 4 0 4 3 0 3 8 4 6 4 9259.7 10838.31360 0.00048 10838.3131 343.8433 118228.21 22. 4 0 4 3 0 3 8 4 6 4 10000.9 10838.41070 -0.00071 10838.4114 371.3665 137913.08 23. 4 0 4 3 0 3 8 4 6 4 11002.1 10838.55660 0.00042 10838.5562 408.5444 166908.51 24. 4 0 4 3 0 3 8 6 6 6 3778.5 10837.97940 0.00058 10837.9788 140.3082 19686.39 25. 4 0 4 3 0 3 8 6 6 6 6544.6 10838.49080 -0.00031 10838.4911 243.0227 59060.01 26. 4 0 4 3 0 3 8 6 6 6 7560.2 10838.74900 0.00095 10838.7480 280.7352 78812.27 27. 4 0 4 3 0 3 8 6 6 6 8452.8 10839.00510 0.00072 10839.0044 313.8804 98520.92 28. 4 0 4 3 0 3 8 6 6 6 9259.7 10839.26010 -0.00055 10839.2606 343.8433 118228.21 Standard deviation = 0.000934 ITERATION NO = 1 CONSTANTS, deviations and changes: Mu.a = 0.693788739 +- 0.001052855 0.000000000 Mu.b = 1.054701929 +- 0.000105291 0.000000000 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 5028.84408491516 1:Xab /MHz 0. B /MHz 1569.36439386873 1:XJ.a/kHz 0. C /MHz 1205.82552915925 1:XK.a/kHz 0. DJ /kHz 0.06150031 1:XJbc/kHz 0. DJK /kHz 0.03925811 1:Ma /MHz 0. DK /kHz 0.78470595 1:Mb-c/MHz 0. dJ /kHz 0.01648814 1:Tr /MHz 0. dK /kHz 0.1964627 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 0.6937(10) hK / Hz 0. Mu.b /D 1.05470(10) LKKJ /mHz 0. Mu.c /D 0. 1:Xa /MHz 0. d /cm 26.93 1:Xb-c/MHz 0. k /cm 0. CORRELATION COEFFICIENTS: Mu.a Mu.b Mu.a 1.0000 Mu.b -0.7075 1.0000 CONTRIBUTIONS (from gradients) OF INDIVIDUAL CONSTANTS TO FREQUENCY: Mu.a Mu.b 1. 3 1 3 2 0 2 6 0 4 0 0.0 10886.9794 0.00000 0.00000 2. 3 1 3 2 0 2 6 0 4 0 3778.5 10886.7981 -0.02550 -0.15477 3. 3 1 3 2 0 2 6 0 4 0 6544.6 10886.4376 -0.07642 -0.46400 4. 3 1 3 2 0 2 6 0 4 0 7560.2 10886.2580 -0.10192 -0.61898 5. 3 1 3 2 0 2 6 0 4 0 8452.8 10886.0774 -0.12734 -0.77352 6. 3 1 3 2 0 2 6 0 4 0 9259.7 10885.8968 -0.15273 -0.92795 7. 3 1 3 2 0 2 6 0 4 0 10000.9 10885.7185 -0.17806 -1.08210 8. 3 1 3 2 0 2 6 0 4 0 11002.1 10885.4543 -0.21533 -1.30897 9. 3 1 3 2 0 2 6 4 4 4 3778.5 10887.3821 0.00883 0.39342 10. 3 1 3 2 0 2 6 4 4 4 6544.6 10888.1871 0.02654 1.17987 11. 3 1 3 2 0 2 6 4 4 4 7560.2 10888.5887 0.03546 1.57419 12. 3 1 3 2 0 2 6 4 4 4 8452.8 10888.9929 0.04437 1.96751 13. 3 1 3 2 0 2 6 4 4 4 9259.7 10889.3946 0.05330 2.36066 14. 3 1 3 2 0 2 6 4 4 4 10000.9 10889.7972 0.06224 2.75323 15. 3 1 3 2 0 2 6 4 4 4 11002.1 10890.3868 0.07544 3.33122 16. 4 0 4 3 0 3 8 0 6 0 0.0 10837.7224 0.00000 0.00000 17. 4 0 4 3 0 3 8 4 6 4 3778.5 10837.8233 0.00430 0.09403 18. 4 0 4 3 0 3 8 4 6 4 6544.6 10838.0188 0.01291 0.28206 19. 4 0 4 3 0 3 8 4 6 4 7560.2 10838.1169 0.01723 0.37637 20. 4 0 4 3 0 3 8 4 6 4 8452.8 10838.2157 0.02154 0.47045 21. 4 0 4 3 0 3 8 4 6 4 9259.7 10838.3136 0.02585 0.56451 22. 4 0 4 3 0 3 8 4 6 4 10000.9 10838.4107 0.03016 0.65845 23. 4 0 4 3 0 3 8 4 6 4 11002.1 10838.5566 0.03650 0.79680 24. 4 0 4 3 0 3 8 6 6 6 3778.5 10837.9794 0.01997 0.23620 25. 4 0 4 3 0 3 8 6 6 6 6544.6 10838.4908 0.05994 0.70837 26. 4 0 4 3 0 3 8 6 6 6 7560.2 10838.7490 0.08000 0.94511 27. 4 0 4 3 0 3 8 6 6 6 8452.8 10839.0051 0.10002 1.18124 28. 4 0 4 3 0 3 8 6 6 6 9259.7 10839.2601 0.12004 1.41728 ------------------------------------------------------------------------------