propionitrile --------------------------------------------- Fit frequencies(1) or differences(2) = 1 spin of nucleus 1 (units of 1/2) = 2 spin of nucleus 2 (units of 1/2) = 0 Number of iterations = 3 Excess in F and J over value in data = 2 Dump options (0,1,2,3) = 0 Freq. contributions options (0,1,2) = 0 Number of transitions =300 --------------*-*------------------------ ---- A = 0 27663.68277 B = 0 4714.213186 C = 0 4235.059501 DJ = 0 3.073465E-03 DJK = 0 -47.65835E-03 DK = 0 548.12480E-03 dJ = 0 0.6859897E-03 dK = 0 12.7398E-03 HJ = 0 0.0103730E-06 HJK = 0 -0.02516E-06 HKJ = 0 -1.9068E-06 HK = 0 31.6137E-06 hJ = 0 0.0039681E-06 hJK = 0 0.10163E-06 hK = 0 6.501E-06 LKKJ = 0 0.3987E-09 I1: X.aa = 0 -3.35713 I1: Xbb-Xcc = 0 -0.7608 I1: Xab = 0 -2.13 I1: XJ.aa = 0 0.0 I1: XK.aa = 0 0.0 I1: XJ.b-c = 0 0.0 I1: Maa = 0 0.0 I1: Mbb-Mcc = 0 0.0 I1: Trace(M) = 0 0.0 I1: X.d = 0 0.0 --not used-- = 0 0.0 --not used-- = 0 0.0 --not used-- = 0 0.0 --not used-- = 0 0.0 --not used-- = 0 0.0 mu.a = 1 3.816 mu.b = 1 1.236 mu.c = 0 0.0 d = 0 26.954 k = 0 0.0 ! !----------------------------------------------------------------------- ! The 1_01<-0_00 transition !----------------------------------------------------------------------- ! 1 0 1 0 0 0 2 0 2 0 8948.4180 0. 1 1 0 1 0 0 0 2 0 2 0 8948.9424 1999.9 1 1 0 1 0 0 0 2 0 2 0 8949.5938 2998.3 1 1 0 1 0 0 0 2 0 2 0 8950.5064 3998.7 1 1 0 1 0 0 0 2 0 2 0 8951.6748 4999.6 1 ! 1 0 1 0 0 0 2 2 2 2 8949.1826 1999.9 1 1 0 1 0 0 0 2 2 2 2 8949.9492 2999.3 1 1 0 1 0 0 0 2 2 2 2 8950.9234 3998.7 1 1 0 1 0 0 0 2 2 2 2 8952.1230 4999.6 1 ! 1 0 1 0 0 0 4 0 2 0 8949.4277 0. 1 1 0 1 0 0 0 4 0 2 0 8950.3330 1999.9 1 1 0 1 0 0 0 4 0 2 0 8951.2568 2999.2 1 1 0 1 0 0 0 4 0 2 0 8952.3179 4000.4 1 1 0 1 0 0 0 4 0 2 0 8953.2974 4798.7 1 1 0 1 0 0 0 0 0 2 0 8954.2710 5500.6 1 1 0 1 0 0 0 0 0 2 0 8955.0347 6000.1 1 ! 1 0 1 0 0 0 4 2 2 2 8950.4033 1999.9 1 1 0 1 0 0 0 4 2 2 2 8951.8247 3002.3 1 1 0 1 0 0 0 4 2 2 2 8953.9024 3999.5 1 ! 1 0 1 0 0 0 0 0 2 0 8950.9385 0. 1 1 0 1 0 0 0 0 0 2 0 8951.7695 1999.8 1 1 0 1 0 0 0 0 0 2 0 8953.0391 3002.2 1 1 0 1 0 0 0 0 0 2 0 8955.0234 3999.4 1 ! !----------------------------------------------------------------------- ! The 2_02<-1_01 transition !----------------------------------------------------------------------- ! 2 0 2 1 0 1 2 0 0 0 17890.1865 0.0 1 2 0 2 1 0 1 2 0 0 0 17889.9336 2998.7 1 2 0 2 1 0 1 2 0 0 0 17889.3916 3999.9 1 2 0 2 1 0 1 2 0 0 0 17888.5869 5000.9 1 2 0 2 1 0 1 2 0 4 0 17887.5723 5999.1 1 # label 2 0 2 1 0 1 2 0 4 0 17887.1122 6399.2 1 # label 2 0 2 1 0 1 2 0 4 0 17886.3584 7000.2 1 # label 2 0 2 1 0 1 2 0 4 0 17884.9414 8012.5 1 # label ! 2 0 2 1 0 1 2 2 2 2 17892.7051 0.0 1 2 0 2 1 0 1 2 2 2 2 17892.7930 3000.6 1 2 0 2 1 0 1 2 2 2 2 17893.1133 4000.3 1 2 0 2 1 0 1 2 2 2 2 17893.6123 5000.4 1 2 0 2 1 0 1 2 2 2 2 17894.2774 5998.0 1 # NEW 2 0 2 1 0 1 2 2 2 2 17895.1166 6999.5 1 # NEW ! 2 0 2 1 0 1 4 0 2 0 17891.0202 0.0 1 2 0 2 1 0 1 4 0 2 0 17892.7461 5001.4 1 ! 2 0 2 1 0 1 4 2 2 2 17891.1973 2998.7 1 2 0 2 1 0 1 4 2 2 2 17891.8011 4800.1 1 2 0 2 1 0 1 4 2 2 2 17892.3047 5997.3 1 2 0 2 1 0 1 4 2 2 2 17892.7647 7001.5 1 ! 2 0 2 1 0 1 4 2 4 2 17890.0127 0.0 1 2 0 2 1 0 1 4 2 4 2 17889.3242 2999.0 1 2 0 2 1 0 1 4 2 4 2 17888.5147 4000.1 1 2 0 2 1 0 1 4 2 4 2 17887.3799 5000.4 1 ! 2 0 2 1 0 1 4 4 4 4 17890.3740 2998.7 1 2 0 2 1 0 1 4 4 4 4 17890.6270 3999.9 1 2 0 2 1 0 1 4 4 4 4 17890.9316 5000.4 1 2 0 2 1 0 1 4 4 4 4 17891.2832 5999.0 1 2 0 2 1 0 1 4 4 4 4 17891.6895 7001.1 1 ! 2 0 2 1 0 1 6 0 4 0 17891.0957 0.0 1 2 0 2 1 0 1 6 0 4 0 17891.1362 2998.7 1 # NEW 2 0 2 1 0 1 6 0 4 0 17891.9678 4800.1 1 2 0 2 1 0 1 6 0 0 0 17892.8548 5998.0 1 # label NEW 2 0 2 1 0 1 6 0 0 0 17893.7619 6999.5 1 # label NEW ! 2 0 2 1 0 1 6 2 4 2 17891.0957 0.0 1 2 0 2 1 0 1 6 2 4 2 17890.5293 2998.7 1 2 0 2 1 0 1 6 2 4 2 17889.8799 3999.9 1 2 0 2 1 0 1 6 2 4 2 17889.0117 5000.4 1 2 0 2 1 0 1 6 2 4 2 17887.9609 5999.1 1 2 0 2 1 0 1 6 2 4 2 17887.4921 6399.2 1 2 0 2 1 0 1 6 2 4 2 17886.7246 7000.2 1 2 0 2 1 0 1 2 2 4 2 17885.2871 8012.5 1 # label ! 2 0 2 1 0 1 6 4 4 4 17892.6367 5000.7 1 2 0 2 1 0 1 6 4 4 4 17893.3535 5998.0 1 2 0 2 1 0 1 6 4 4 4 17894.2246 6999.5 1 2 0 2 1 0 1 6 4 4 4 17895.2373 7999.8 1 2 0 2 1 0 1 6 4 4 4 17896.3936 9000.3 1 ! !----------------------------------------------------------------------- ! The 2_11<-1_10 transition !----------------------------------------------------------------------- ! 2 1 1 1 1 0 4 2 4 2 18377.6562 2001.2 1 2 1 1 1 1 0 4 2 4 2 18378.0234 2998.6 1 2 1 1 1 1 0 4 2 4 2 18378.5137 4000.7 1 2 1 1 1 1 0 4 2 4 2 18379.1387 5000.2 1 2 1 1 1 1 0 4 2 4 2 18379.8965 6001.8 1 2 1 1 1 1 0 4 2 4 2 18380.7940 7001.7 1 ! !----------------------------------------------------------------------- ! The 2_12<-1_11 transition !----------------------------------------------------------------------- ! ! Main slow M=1 component with +ve gradient ! ! Note erratic labels for the first points ! 2 1 2 1 1 1 6 2 4 2 17419.7656 0.0 1 # label 2 1 2 1 1 1 6 2 4 2 17419.7930 2999.6 1 # label 2 1 2 1 1 1 6 2 2 2 17420.2153 4200.2 1 # label 2 1 2 1 1 1 6 2 2 2 17420.2441 4274.0 1 # label 2 1 2 1 1 1 4 2 2 2 17420.5869 5000.5 1 2 1 2 1 1 1 4 2 4 2 17421.1447 6000.5 1 2 1 2 1 1 1 4 2 4 2 17421.8117 7000.5 1 2 1 2 1 1 1 4 2 4 2 17422.5790 7999.6 1 2 1 2 1 1 1 4 2 4 2 17423.4509 9001.8 1 2 1 2 1 1 1 4 2 4 2 17424.4251 10001.7 1 2 1 2 1 1 1 4 2 4 2 17425.5098 11012.2 1 end