1,2-dichlorobenzene, 35Cl1.37Cl2.D4 Sat Mar 21 19:39:40 2020 14 305 3 0 0.0000E+000 6.0000E+002 1.0000E+000 1.0000000000 a 44 1 0 , , , -1 , 1.0, 1.0, , , 0 , , 10000 1.883689061785156E+003 1.00000000E+000 /A 20000 1.370311658665468E+003 1.00000000E+000 /B 30000 7.931381641073351E+002 1.00000000E+000 /C 200 -3.757889250481705E-005 1.00000000E+000 /-DJ 1100 1.781000000000000E-005 1.00000000E-037 /-DJK 2000 -4.270000000000005E-004 1.00000000E-037 /-DK 40100 -1.309567395523032E-005 1.00000000E+000 /-dJ 41000 -1.869000000000000E-005 1.00000000E-037 /-dK 110010000 -6.121287411873656E+001 1.00000000E+000 /chi.aa*3/2 110040000 -6.184166169713307E+000 1.00000000E+000 /chi(b-c)/4 110610000 5.164000000000000E+001 1.00000000E-037 /chi.ab 220010000 -4.894012081583741E+001 1.00000000E+000 /chi.aa*3/2 220040000 -4.755126053493814E+000 1.00000000E+000 /chi(b-c)/4 220610000 -4.073000000000000E+001 1.00000000E-037 /chi.ab ! !------------------------------------------------------------------------------- ! with diagonal Chis + DJ + dJ ! ! RMS ERROR= 0.92491 0.92491 ! 1,2-dichlorobenzene, 35Cl1.37Cl2.D4 Sat Mar 21 19:39:40 2020 14 305 3 0 0.0000E+000 6.0000E+002 1.0000E+000 1.0000000000 a 44 1 0 , , , -1 , 1.0, 1.0, , , 0 , , 10000 1.883689061785156E+003 1.00000000E+000 /A 20000 1.370311658665468E+003 1.00000000E+000 /B 30000 7.931381641073351E+002 1.00000000E+000 /C 200 -3.757889250481705E-005 1.00000000E+000 /-DJ 1100 1.781000000000000E-005 1.00000000E-037 /-DJK 2000 -4.270000000000005E-004 1.00000000E-037 /-DK 40100 -1.309567395523032E-005 1.00000000E+000 /-dJ 41000 -1.869000000000000E-005 1.00000000E-037 /-dK 110010000 -6.121287411873656E+001 1.00000000E+000 /chi.aa*3/2 110040000 -6.184166169713307E+000 1.00000000E+000 /chi(b-c)/4 110610000 5.164000000000000E+001 1.00000000E-037 /chi.ab 220010000 -4.894012081583741E+001 1.00000000E+000 /chi.aa*3/2 220040000 -4.755126053493814E+000 1.00000000E+000 /chi(b-c)/4 220610000 -4.073000000000000E+001 1.00000000E-037 /chi.ab ! !------------------------------------------------------------------------------- ! With reasonable numerical abbreviation of predicted quartic ! and hyperfine constants ! ! RMS ERROR= 0.94490 0.94490 ! 1,2-dichlorobenzene, 3537d4 Fri Mar 20 16:02:37 2020 14 305 3 0 0.0000E+000 6.0000E+002 1.0000E+000 1.0000000000 a 44 1 0 , , , -1 , 1.0, 1.0, , , 0 , , 10000 1.883688847504929E+003 1.00000000E+000 /A 20000 1.370311603131423E+003 1.00000000E+000 /B 30000 7.931382375193613E+002 1.00000000E+000 /C 200 -3.750000000000000E-005 1.00000000E-037 /-DJ 1100 1.781000000000000E-005 1.00000000E-037 /-DJK 2000 -4.270000000000005E-004 1.00000000E-037 /-DK 40100 -1.275000000000000E-005 1.00000000E-037 /-dJ 41000 -1.869000000000000E-005 1.00000000E-037 /-dK 110010000 -6.119820000000000E+001 1.00000000E-037 /chi.aa*3/2 110040000 -6.186250000000000E+000 1.00000000E-037 /chi(b-c)/4 110610000 5.164000000000000E+001 1.00000000E-037 /chi.ab 220010000 -4.894270000000000E+001 1.00000000E-037 /chi.aa*3/2 220040000 -4.758530000000000E+000 1.00000000E-037 /chi(b-c)/4 220610000 -4.073000000000000E+001 1.00000000E-037 /chi.ab ! !------------------------------------------------------------------------------- !-------------------------------------------------------------------------------