Phenol, v=newc (Bist et al. = 6A, A1 526cm-1) Wed Jan 19 16:25:13 2022 33 213 11 0 0.0000E+000 3.0000E+001 1.0000E+000 1.0000000000 a 1 2 0, , , 1, 2., 1., -1 , , 0 ,,,, , , 1, , , , 1, 1., 2., , ,,,,, 10000 5.650932179481990E+003 1.00000000E+000 /A(0+) 20000 2.618862702756011E+003 1.00000000E+000 /B(0+) 30000 1.788392777975690E+003 1.00000000E+000 /C(0+) 200 -1.332477549429984E-004 1.00000000E+000 /-DelJ(0+) 1100 -1.713296717900605E-004 1.00000000E+000 /-DelJK(0+) 2000 -9.135770981226604E-004 1.00000000E+000 /-DelK(0+) 40100 -4.411602665841167E-005 1.00000000E+000 /-delJ(0+) 41000 -3.825318259335665E-004 1.00000000E+000 /-delK(0+) 300 0.000000000000000E+000 1.00000000E-037 /HJ 1200 -0.000000000000000E+000 1.00000000E-037 /HJK 2100 0.000000000000000E+000 1.00000000E-037 /HKJ 3000 0.000000000000000E+000 1.00000000E-037 /HK 40200 0.000000000000000E+000 1.00000000E-037 /hJ 41100 0.000000000000000E+000 1.00000000E-037 /hJK 42000 0.000000000000000E+000 1.00000000E-037 /hK 10011 5.650804726411133E+003 1.00000000E+000 /A(0-) 20011 2.618870860539706E+003 1.00000000E+000 /B(0-) 30011 1.788389999768883E+003 1.00000000E+000 /C(0-) 211 -1.332161514023972E-004 1.00000000E+000 /-DelJ(0-) 1111 -1.718625513326020E-004 1.00000000E+000 /-DelJK(0-) 2011 -9.115402502971274E-004 1.00000000E+000 /-DelK(0-) 40111 -4.413700745355152E-005 1.00000000E+000 /-delJ(0-) 41011 -3.839391031845946E-004 1.00000000E+000 /-delK(0-) 311 -0.000000000000000E+000 1.00000000E-037 /HJ 1211 0.000000000000000E+000 1.00000000E-037 /HJK 2111 -0.000000000000000E+000 1.00000000E-037 /HKJ 3011 -0.000000000000000E+000 1.00000000E-037 /HK 40211 -0.000000000000000E+000 1.00000000E-037 /hJ 41111 -0.000000000000000E+000 1.00000000E-037 /hJK 42011 0.000000000000000E+000 1.00000000E-037 /hK 11 4.308283942398397E+002 1.00000000E+001 /DelE 610001 5.783545024460445E+000 1.00000000E+001 /Fab 611001 0.000000000000000E+000 1.00000000E-037 /FabK ! !------------------------------------------------------------------------------- ! More lines, filling out higher J for lower Ka + cleaning up ! ! RMS ERROR= 0.89909 0.89909 ! Phenol, v=newc B3LYP predictions Mon Jan 17 20:28:47 2022 33 213 11 0 0.0000E+000 3.0000E+001 1.0000E+000 1.0000000000 a 1 2 0, , , 1, 2., 1., -1 , , 0 ,,,, , , 1, , , , 1, 1., 2., , ,,,,, 10000 5.650932179481990E+003 1.00000000E+000 /A(0+) 20000 2.618862702756011E+003 1.00000000E+000 /B(0+) 30000 1.788392777975690E+003 1.00000000E+000 /C(0+) 200 -1.332477549429984E-004 1.00000000E+000 /-DelJ(0+) 1100 -1.713296717900605E-004 1.00000000E+000 /-DelJK(0+) 2000 -9.135770981226604E-004 1.00000000E+000 /-DelK(0+) 40100 -4.411602665841167E-005 1.00000000E+000 /-delJ(0+) 41000 -3.825318259335665E-004 1.00000000E+000 /-delK(0+) 300 0.000000000000000E+000 1.00000000E-037 /HJ 1200 -0.000000000000000E+000 1.00000000E-037 /HJK 2100 0.000000000000000E+000 1.00000000E-037 /HKJ 3000 0.000000000000000E+000 1.00000000E-037 /HK 40200 0.000000000000000E+000 1.00000000E-037 /hJ 41100 0.000000000000000E+000 1.00000000E-037 /hJK 42000 0.000000000000000E+000 1.00000000E-037 /hK 10011 5.650804726411133E+003 1.00000000E+000 /A(0-) 20011 2.618870860539706E+003 1.00000000E+000 /B(0-) 30011 1.788389999768883E+003 1.00000000E+000 /C(0-) 211 -1.332161514023972E-004 1.00000000E+000 /-DelJ(0-) 1111 -1.718625513326020E-004 1.00000000E+000 /-DelJK(0-) 2011 -9.115402502971274E-004 1.00000000E+000 /-DelK(0-) 40111 -4.413700745355152E-005 1.00000000E+000 /-delJ(0-) 41011 -3.839391031845946E-004 1.00000000E+000 /-delK(0-) 311 -0.000000000000000E+000 1.00000000E-037 /HJ 1211 0.000000000000000E+000 1.00000000E-037 /HJK 2111 -0.000000000000000E+000 1.00000000E-037 /HKJ 3011 -0.000000000000000E+000 1.00000000E-037 /HK 40211 -0.000000000000000E+000 1.00000000E-037 /hJ 41111 -0.000000000000000E+000 1.00000000E-037 /hJK 42011 0.000000000000000E+000 1.00000000E-037 /hK 11 4.308283942398397E+002 1.00000000E+001 /DelE 610001 5.783545024460445E+000 1.00000000E+001 /Fab 611001 0.000000000000000E+000 1.00000000E-037 /FabK ! !-------------------------------------------------------------------------------