Phenol, v=newa (Bist et al. = 16a,A2 408.5cm-1) Wed Jan 19 16:14:04 2022 21 164 11 0 0.0000E+000 5.0000E+000 1.0000E+000 1.0000000000 a 1 2 0, , , 1, 1., 2., -1 , , 0 ,,,, , , 1, , , , 1, 2., 1., , ,,,,, 10000 5.645152462780902E+003 1.00000000E+000 /A(0+) 20000 2.620252954240847E+003 1.00000000E+000 /B(0+) 30000 1.791045786044339E+003 1.00000000E+000 /C(0+) 10011 5.645138096338590E+003 1.00000000E+000 /A(0-) 20011 2.620252678790287E+003 1.00000000E+000 /B(0-) 30011 1.791045791725736E+003 1.00000000E+000 /C(0-) 299 -1.425053620292273E-004 1.00000000E+000 /-DelJ(0+) 1199 7.149451260898505E-004 1.00000000E+000 /-DelJK(0+) 2099 -1.901185329424407E-003 1.00000000E+000 /-DelK(0+) 40199 -4.600419147005437E-005 1.00000000E+000 /-delJ(0+) 41099 -8.207589708993163E-004 1.00000000E+000 /-delK(0+) 399 -0.000000000000000E+000 1.00000000E-037 /HJ 1299 9.079163723054112E-007 1.00000000E+000 /HJK 2199 -0.000000000000000E+000 1.00000000E-037 /HKJ 3099 -0.000000000000000E+000 1.00000000E-037 /HK 40299 -6.515793298450456E-009 1.00000000E+000 /hJ 41199 0.000000000000000E+000 1.00000000E-037 /hJK 42099 4.247248583011909E-006 1.00000000E+000 /hK 11 4.328993542841612E+001 1.00000000E+000 /DelE 610001 5.105358196413647E+000 1.00000000E+002 /Fab 611001 -0.000000000000000E+000 1.00000000E-037 /FabK ! !------------------------------------------------------------------------------- ! Without the MMW lines: no significant difference but sensitivity ! to F completely gone ! ! 4 lines rejected ! RMS ERROR= 0.81814 0.81814 ! Phenol, v=newa Fri Jan 07 14:29:36 2022 21 124 11 0 0.0000E+000 4.0000E+000 1.0000E+000 1.0000000000 a 1 2 0, , , 1, 1., 2., -1 , , 0 ,,,, , , 1, , , , 1, 2., 1., , ,,,,, 10000 5.645148539791640E+003 1.00000000E+000 /A(0+) 20000 2.620255373286026E+003 1.00000000E+000 /B(0+) 30000 1.791045877689889E+003 1.00000000E+000 /C(0+) 10011 5.645134256142525E+003 1.00000000E+000 /A(0-) 20011 2.620255229017593E+003 1.00000000E+000 /B(0-) 30011 1.791045670714579E+003 1.00000000E+000 /C(0-) 299 -1.371323398413276E-004 1.00000000E+000 /-DelJ(0+) 1199 7.108335854198642E-004 1.00000000E+000 /-DelJK(0+) 2099 -1.891011759371804E-003 1.00000000E+000 /-DelK(0+) 40199 -4.468567950845735E-005 1.00000000E+000 /-delJ(0+) 41099 -7.824347768411430E-004 1.00000000E+000 /-delK(0+) 399 -0.000000000000000E+000 1.00000000E-037 /HJ 1299 8.624027181353661E-007 1.00000000E+000 /HJK 2199 -0.000000000000000E+000 1.00000000E-037 /HKJ 3099 -0.000000000000000E+000 1.00000000E-037 /HK 40299 -1.355865395909897E-008 1.00000000E+000 /hJ 41199 0.000000000000000E+000 1.00000000E-037 /hJK 42099 4.272472035736148E-006 1.00000000E+000 /hK 11 4.329072200044242E+001 1.00000000E+000 /DelE 610001 6.000000000000000E+000 1.00000000E-037 /Fab 611001 -0.000000000000000E+000 1.00000000E-037 /FabK ! !-------------------------------------------------------------------------------