____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 4.X.2017 Zbigniew KISIEL ------------------------------------------------------------------------------ propionitrile ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 2 The fit will be made to TRANSITION FREQUENCIES 87 Lines read in 87 Lines fitted ---> 10 field free and 77 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 ! !----------------------------------------------------------------------- ! The 1_01<-0_00 transition !----------------------------------------------------------------------- ! 1. 1 0 1 0 0 0 2 0 2 0 0.0 8948.41800 -0.00316 8948.4212 0.0000 0.00 2. 1 0 1 0 0 0 2 0 2 0 1999.9 8948.94240 0.00020 8948.9422 74.1968 5505.16 3. 1 0 1 0 0 0 2 0 2 0 2998.3 8949.59380 0.00164 8949.5922 111.2377 12373.82 4. 1 0 1 0 0 0 2 0 2 0 3998.7 8950.50640 0.00279 8950.5036 148.3527 22008.54 5. 1 0 1 0 0 0 2 0 2 0 4999.6 8951.67480 -0.00113 8951.6759 185.4864 34405.20 ! 6. 1 0 1 0 0 0 2 2 2 2 1999.9 8949.18260 -0.00030 8949.1829 74.1968 5505.16 7. 1 0 1 0 0 0 2 2 2 2 2999.3 8949.94920 -0.00055 8949.9498 111.2748 12382.07 8. 1 0 1 0 0 0 2 2 2 2 3998.7 8950.92340 0.00336 8950.9200 148.3527 22008.54 9. 1 0 1 0 0 0 2 2 2 2 4999.6 8952.12300 -0.00027 8952.1233 185.4864 34405.20 ! 10. 1 0 1 0 0 0 4 0 2 0 0.0 8949.42770 -0.00057 8949.4283 0.0000 0.00 11. 1 0 1 0 0 0 4 0 2 0 1999.9 8950.33300 -0.00320 8950.3362 74.1968 5505.16 12. 1 0 1 0 0 0 4 0 2 0 2999.2 8951.25680 0.00482 8951.2520 111.2711 12381.25 13. 1 0 1 0 0 0 4 0 2 0 4000.4 8952.31790 0.00082 8952.3171 148.4158 22027.26 14. 1 0 1 0 0 0 4 0 2 0 4798.7 8953.29740 0.00159 8953.2958 178.0329 31695.73 15. 1 0 1 0 0 0 0 0 2 0 5500.6 8954.27100 -0.00024 8954.2712 204.0736 41646.04 16. 1 0 1 0 0 0 0 0 2 0 6000.1 8955.03470 -0.00121 8955.0359 222.6052 49553.07 ! 17. 1 0 1 0 0 0 4 2 2 2 1999.9 8950.40330 -0.00659 8950.4099 74.1968 5505.16 18. 1 0 1 0 0 0 4 2 2 2 3002.3 8951.82470 -0.00094 8951.8256 111.3861 12406.86 19. 1 0 1 0 0 0 4 2 2 2 3999.5 8953.90240 0.00324 8953.8992 148.3824 22017.35 ! 20. 1 0 1 0 0 0 0 0 2 0 0.0 8950.93850 -0.00048 8950.9390 0.0000 0.00 21. 1 0 1 0 0 0 0 0 2 0 1999.8 8951.76950 -0.00440 8951.7739 74.1931 5504.61 22. 1 0 1 0 0 0 0 0 2 0 3002.2 8953.03910 -0.00054 8953.0396 111.3824 12406.03 23. 1 0 1 0 0 0 0 0 2 0 3999.4 8955.02340 0.00347 8955.0199 148.3787 22016.24 ! !----------------------------------------------------------------------- ! The 2_02<-1_01 transition !----------------------------------------------------------------------- ! 24. 2 0 2 1 0 1 2 0 0 0 0.0 17890.18650 -0.00112 17890.1876 0.0000 0.00 25. 2 0 2 1 0 1 2 0 0 0 2998.7 17889.93360 -0.00448 17889.9381 111.2525 12377.12 26. 2 0 2 1 0 1 2 0 0 0 3999.9 17889.39160 -0.00540 17889.3970 148.3973 22021.75 27. 2 0 2 1 0 1 2 0 0 0 5000.9 17888.58690 -0.00494 17888.5918 185.5346 34423.09 28. 2 0 2 1 0 1 2 0 4 0 5999.1 17887.57230 -0.00037 17887.5727 222.5681 49536.55 29. 2 0 2 1 0 1 2 0 4 0 6399.2 17887.11220 0.00312 17887.1091 237.4119 56364.40 30. 2 0 2 1 0 1 2 0 4 0 7000.2 17886.35840 0.00236 17886.3560 259.7091 67448.83 31. 2 0 2 1 0 1 2 0 4 0 8012.5 17884.94140 0.00429 17884.9371 297.2657 88366.90 ! 32. 2 0 2 1 0 1 2 2 2 2 0.0 17892.70510 -0.00034 17892.7054 0.0000 0.00 33. 2 0 2 1 0 1 2 2 2 2 3000.6 17892.79300 0.00149 17892.7915 111.3230 12392.81 34. 2 0 2 1 0 1 2 2 2 2 4000.3 17893.11330 0.00144 17893.1119 148.4121 22026.15 35. 2 0 2 1 0 1 2 2 2 2 5000.4 17893.61230 0.00312 17893.6092 185.5161 34416.21 36. 2 0 2 1 0 1 2 2 2 2 5998.0 17894.27740 -0.00098 17894.2784 222.5273 49518.39 37. 2 0 2 1 0 1 2 2 2 2 6999.5 17895.11660 -0.00101 17895.1176 259.6832 67435.35 ! 38. 2 0 2 1 0 1 4 0 2 0 0.0 17891.02020 -0.00308 17891.0233 0.0000 0.00 39. 2 0 2 1 0 1 4 0 2 0 5001.4 17892.74610 -0.00259 17892.7487 185.5532 34429.98 ! 40. 2 0 2 1 0 1 4 2 2 2 2998.7 17891.19730 0.00318 17891.1941 111.2525 12377.12 41. 2 0 2 1 0 1 4 2 2 2 4800.1 17891.80110 0.00025 17891.8009 178.0849 31714.23 42. 2 0 2 1 0 1 4 2 2 2 5997.3 17892.30470 -0.00177 17892.3065 222.5013 49506.83 43. 2 0 2 1 0 1 4 2 2 2 7001.5 17892.76470 -0.00207 17892.7668 259.7574 67473.89 ! 44. 2 0 2 1 0 1 4 2 4 2 0.0 17890.01270 -0.00347 17890.0162 0.0000 0.00 45. 2 0 2 1 0 1 4 2 4 2 2999.0 17889.32420 0.00037 17889.3238 111.2636 12379.60 46. 2 0 2 1 0 1 4 2 4 2 4000.1 17888.51470 -0.00499 17888.5197 148.4047 22023.95 47. 2 0 2 1 0 1 4 2 4 2 5000.4 17887.37990 -0.00704 17887.3869 185.5161 34416.21 ! 48. 2 0 2 1 0 1 4 4 4 4 2998.7 17890.37400 0.00074 17890.3733 111.2525 12377.12 49. 2 0 2 1 0 1 4 4 4 4 3999.9 17890.62700 0.00056 17890.6264 148.3973 22021.75 50. 2 0 2 1 0 1 4 4 4 4 5000.4 17890.93160 -0.00004 17890.9316 185.5161 34416.21 51. 2 0 2 1 0 1 4 4 4 4 5999.0 17891.28320 -0.00226 17891.2855 222.5644 49534.90 52. 2 0 2 1 0 1 4 4 4 4 7001.1 17891.68950 -0.00085 17891.6904 259.7425 67466.18 ! 53. 2 0 2 1 0 1 6 0 4 0 0.0 17891.09570 -0.00190 17891.0976 0.0000 0.00 54. 2 0 2 1 0 1 6 0 4 0 2998.7 17891.13620 0.00423 17891.1320 111.2525 12377.12 55. 2 0 2 1 0 1 6 0 4 0 4800.1 17891.96780 0.00489 17891.9629 178.0849 31714.23 56. 2 0 2 1 0 1 6 0 0 0 5998.0 17892.85480 0.00167 17892.8531 222.5273 49518.39 57. 2 0 2 1 0 1 6 0 0 0 6999.5 17893.76190 0.00057 17893.7613 259.6832 67435.35 ! 58. 2 0 2 1 0 1 6 2 4 2 0.0 17891.09570 -0.00190 17891.0976 0.0000 0.00 59. 2 0 2 1 0 1 6 2 4 2 2998.7 17890.52930 -0.00048 17890.5298 111.2525 12377.12 60. 2 0 2 1 0 1 6 2 4 2 3999.9 17889.87990 -0.00069 17889.8806 148.3973 22021.75 61. 2 0 2 1 0 1 6 2 4 2 5000.4 17889.01170 -0.00369 17889.0154 185.5161 34416.21 62. 2 0 2 1 0 1 6 2 4 2 5999.1 17887.96090 0.00161 17887.9593 222.5681 49536.55 63. 2 0 2 1 0 1 6 2 4 2 6399.2 17887.49210 0.00708 17887.4850 237.4119 56364.40 64. 2 0 2 1 0 1 6 2 4 2 7000.2 17886.72460 0.00584 17886.7188 259.7091 67448.83 65. 2 0 2 1 0 1 2 2 4 2 8012.5 17885.28710 0.00405 17885.2831 297.2657 88366.90 ! 66. 2 0 2 1 0 1 6 4 4 4 5000.7 17892.63670 0.00494 17892.6318 185.5272 34420.34 67. 2 0 2 1 0 1 6 4 4 4 5998.0 17893.35350 0.00074 17893.3528 222.5273 49518.39 68. 2 0 2 1 0 1 6 4 4 4 6999.5 17894.22460 0.00163 17894.2230 259.6832 67435.35 69. 2 0 2 1 0 1 6 4 4 4 7999.8 17895.23730 0.00061 17895.2367 296.7945 88087.00 70. 2 0 2 1 0 1 6 4 4 4 9000.3 17896.39360 0.00021 17896.3934 333.9133 111498.11 ! !----------------------------------------------------------------------- ! The 2_11<-1_10 transition !----------------------------------------------------------------------- ! 71. 2 1 1 1 1 0 4 2 4 2 2001.2 18377.65620 0.00217 18377.6540 74.2450 5512.32 72. 2 1 1 1 1 0 4 2 4 2 2998.6 18378.02340 0.00405 18378.0194 111.2488 12376.29 73. 2 1 1 1 1 0 4 2 4 2 4000.7 18378.51370 0.00301 18378.5107 148.4269 22030.56 74. 2 1 1 1 1 0 4 2 4 2 5000.2 18379.13870 0.00468 18379.1340 185.5086 34413.46 75. 2 1 1 1 1 0 4 2 4 2 6001.8 18379.89650 0.00169 18379.8948 222.6682 49581.15 76. 2 1 1 1 1 0 4 2 4 2 7001.7 18380.79400 0.00282 18380.7912 259.7648 67477.74 ! !----------------------------------------------------------------------- ! The 2_12<-1_11 transition !----------------------------------------------------------------------- ! ! Main slow M=1 component with +ve gradient ! ! Note erratic labels for the first points ! 77. 2 1 2 1 1 1 6 2 4 2 0.0 17419.76560 -0.00324 17419.7688 0.0000 0.00 78. 2 1 2 1 1 1 6 2 4 2 2999.6 17419.79300 0.00270 17419.7903 111.2859 12384.55 79. 2 1 2 1 1 1 6 2 2 2 4200.2 17420.21530 0.00347 17420.2118 155.8284 24282.51 80. 2 1 2 1 1 1 6 2 2 2 4274.0 17420.24410 0.00096 17420.2431 158.5664 25143.32 81. 2 1 2 1 1 1 4 2 2 2 5000.5 17420.58690 0.00375 17420.5832 185.5198 34417.59 82. 2 1 2 1 1 1 4 2 4 2 6000.5 17421.14470 0.00135 17421.1433 222.6200 49559.67 83. 2 1 2 1 1 1 4 2 4 2 7000.5 17421.81170 0.00330 17421.8084 259.7203 67454.62 84. 2 1 2 1 1 1 4 2 4 2 7999.6 17422.57900 0.00246 17422.5765 296.7871 88082.59 85. 2 1 2 1 1 1 4 2 4 2 9001.8 17423.45090 0.00020 17423.4507 333.9690 111535.28 86. 2 1 2 1 1 1 4 2 4 2 10001.7 17424.42510 -0.00089 17424.4260 371.0655 137689.62 87. 2 1 2 1 1 1 4 2 4 2 11012.2 17425.50980 -0.00629 17425.5161 408.5553 166917.45 Standard deviation = 0.003020 ITERATION NO = 3 CONSTANTS, deviations and changes: Mu.a = 3.815793632 +- 0.000247606 0.000000000 Mu.b = 1.235322382 +- 0.000488736 0.000000000 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 27663.68277 1:Xab /MHz -2.13 B /MHz 4714.213186 1:XJ.a/kHz 0. C /MHz 4235.059501 1:XK.a/kHz 0. DJ /kHz 3.073465 1:XJbc/kHz 0. DJK /kHz -47.65835 1:Ma /MHz 0. DK /kHz 548.124799999999 1:Mb-c/MHz 0. dJ /kHz 0.6859897 1:Tr /MHz 0. dK /kHz 12.7398 1:Xd /kHz 0. HJ / Hz 0.010373 1:Xbc /MHz 0. HJK / Hz -0.02516 1:Xac /MHz 0. HKJ / Hz -1.9068 HK / Hz 31.6137 hJ / Hz 0.0039681 hJK / Hz 0.10163 Mu.a /D 3.81579(24) hK / Hz 6.501 Mu.b /D 1.23532(48) LKKJ /mHz 0.3987 Mu.c /D 0. 1:Xa /MHz -3.35713 d /cm 26.954 1:Xb-c/MHz -0.7608 k /cm 0. 1:X.bb /MHz 1.298165000000 1:X.cc /MHz 2.058965000000 CORRELATION COEFFICIENTS: Mu.a Mu.b Mu.a 1.0000 Mu.b 0.4567 1.0000 ------------------------------------------------------------------------------