teriary butyl cyanide Fri Oct 27 17:41:12 2017 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= 1: 1 0 1 0 0 1 5498.7638 -0.0005 0.002 2: 1 0 2 0 0 1 5500.0294 0.0008 0.002 3: 1 0 0 0 0 1 5501.9236 -0.0014 0.002 ! 4: 2 0 2 1 0 2 10998.3635 -0.0004 0.002 5: 2 0 1 1 0 0 10998.5746 0.0000 0.002 6: 2 0 2 1 0 1 10999.6284 0.0002 0.002 7: 2 0 3 1 0 2 10999.7198 0.0013 0.002 8: 2 0 1 1 0 1 11001.7346 -0.0008 0.002 ! 9: 2 -1 2 1 1 1 10998.5584 -0.0008 0.002 10: 2 -1 2 1 1 2 10999.1906 -0.0007 0.002 11: 2 -1 1 1 1 1 10999.6145 0.0014 0.002 12: 2 -1 3 1 1 2 10999.8701 0.0015 0.002 13: 2 -1 1 1 1 0 11001.1925 -0.0007 0.002 ! 14: 3 0 3 2 0 3 16498.0680 -0.0010 0.002 15: 3 0 2 2 0 1 16499.2114 -0.0014 0.002 16: 3 0 3 2 0 2 16499.4243 0.0007 0.002 17: 3 0 4 2 0 3 16499.4762 0.0024 0.002 18: 3 0 2 2 0 2 16501.3188 -0.0012 0.002 ! 19: 3 1 3 2 -1 3 16498.4589 -0.0008 0.002 20: 3 1 3 2 -1 2 16499.1373 0.0003 0.002 21: 3 1 4 2 -1 3 16499.5141 0.0008 0.002 22: 3 -1 2 2 1 1 16499.5141 0.008 UNFITTD 16499.5056 23: 3 1 2 2 -1 2 16500.5595 0.0001 0.002 ! 24: 3 -2 3 2 2 2 16498.2754 -0.0017 0.002 25: 3 2 4 2 -2 3 16499.6329 0.0012 0.002 26: 3 -2 2 2 2 1 16500.3847 0.0003 0.002 -------------------------------------------------------------------------------------========= 1 Lines rejected from fit PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A /MHz [4530.] 1 20000 B /MHz 2749.90951(27) 2 -30000 C /MHz 2749.90951(27) = 1.00000 * 2 200 DJ /kHz 0.310(17) 3 1100 DJK /kHz 3.871(59) 4 110010000 chi.aa*3/2 /MHz -6.3214(24) 5 110011000 chi.aK*3/2 /MHz [ 0.] 6 60000 h3 /Hz [ 0.] 7 MICROWAVE AVG = -0.000019 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.001090 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 0.54521 0.54521 distinct frequency lines in fit: 25 distinct parameters of fit: 4 lines rejected from fit: 1 upper state lower state overall limits of quantum number 1: 1 3 0 2 0 3 limits of quantum number 2: -2 2 -2 2 -2 2 limits of quantum number 3: 0 4 0 3 0 4 frequency range: 5498 16501 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A /MHz [4530.] 1 20000 B /MHz 2749.90952(16) 2 -30000 C /MHz 2749.90952(16) = 1.00000 * 2 200 DJ /kHz 0.311(10) 3 1100 DJK /kHz 3.871(35) 4 110010000 chi.aa*3/2 /MHz -6.3215(14) 5 110011000 chi.aK*3/2 /MHz [ 0.] 6 60000 h3 /Hz [ 0.] 7 CORRELATION COEFFICIENTS, C.ij: B -DJ -DJK chi.aa*3 B 1.0000 -DJ -0.9253 1.0000 -DJK 0.0375 -0.2780 1.0000 chi.aa*3/2 0.0613 -0.0462 0.0149 1.0000 Mean value of |C.ij|, i.ne.j = 0.2272 Mean value of C.ij, i.ne.j = -0.1893 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 17: 1.2 24: -0.8 12: 0.8 15: -0.7 11: 0.7 3: -0.7 7: 0.6 18: -0.6 25: 0.6 14: -0.5 19: -0.4 9: -0.4 8: -0.4 21: 0.4 2: 0.4 10: -0.3 16: 0.3 13: -0.3 1: -0.2 4: -0.2 26: 0.1 20: 0.1 6: 0.1 23: 0.1 0: 0.0 5: 0.0 17: 3 0 4 2 0 3 16499.4762 0.0024 0.002 24: 3 -2 3 2 2 2 16498.2754 -0.0017 0.002 12: 2 -1 3 1 1 2 10999.8701 0.0015 0.002 15: 3 0 2 2 0 1 16499.2114 -0.0014 0.002 11: 2 -1 1 1 1 1 10999.6145 0.0014 0.002 3: 1 0 0 0 0 1 5501.9236 -0.0014 0.002 7: 2 0 3 1 0 2 10999.7198 0.0013 0.002 18: 3 0 2 2 0 2 16501.3188 -0.0012 0.002 25: 3 2 4 2 -2 3 16499.6329 0.0012 0.002 14: 3 0 3 2 0 3 16498.0680 -0.0010 0.002 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM