1,2-dichlorobenzene, d3 Tue Mar 24 11:27:28 2020 14 265 3 0 0.0000E+000 3.0000E+000 1.0000E+000 1.0000000000 a 44 1 0 , , , -2 , 1.0, 1.0, , , 0 , , 10000 1.886457575272930E+003 1.00000000E+000 /A 20000 1.424643408200636E+003 1.00000000E+000 /B 30000 8.115596650633931E+002 1.00000000E+000 /C 200 -4.255234695566001E-005 1.00000000E+000 /-DJ 1100 2.869000000000000E-005 1.00000000E-037 /-DJK 2000 -4.135000000000000E-004 1.00000000E-037 /-DK 40100 -1.519854476534109E-005 1.00000000E+000 /-dJ 41000 -1.696000000000000E-005 1.00000000E-037 /-dK 110010000 -6.703780602475828E+001 1.00000000E+000 /chi.aa*3/2 110040000 -5.215681090725245E+000 1.00000000E+000 /chi(b-c)/4 110610000 -4.977000000000000E+001 1.00000000E-037 /chi.ab 220010000 -5.613294478932631E+001 1.00000000E+000 /chi.aa*3/2 220040000 -7.035072971892264E+000 1.00000000E+000 /chi(b-c)/4 220610000 5.326000000000000E+001 1.00000000E-037 /chi.ab ! !------------------------------------------------------------------------------- ! With diagonal Chis + Dj +dJ fitted ! ! RMS ERROR= 0.94977 0.94977 ! 1,2-dichlorobenzene, d3 Tue Mar 24 11:19:49 2020 14 265 3 0 0.0000E+000 3.0000E+000 1.0000E+000 1.0000000000 a 44 1 0 , , , -2 , 1.0, 1.0, , , 0 , , 10000 1.886457575272930E+003 1.00000000E+000 /A 20000 1.424643408200636E+003 1.00000000E+000 /B 30000 8.115596650633931E+002 1.00000000E+000 /C 200 -4.255234695566001E-005 1.00000000E+000 /-DJ 1100 2.869000000000000E-005 1.00000000E-037 /-DJK 2000 -4.135000000000000E-004 1.00000000E-037 /-DK 40100 -1.519854476534109E-005 1.00000000E+000 /-dJ 41000 -1.696000000000000E-005 1.00000000E-037 /-dK 110010000 -6.703780602475828E+001 1.00000000E+000 /chi.aa*3/2 110040000 -5.215681090725245E+000 1.00000000E+000 /chi(b-c)/4 110610000 -4.977000000000000E+001 1.00000000E-037 /chi.ab 220010000 -5.613294478932631E+001 1.00000000E+000 /chi.aa*3/2 220040000 -7.035072971892264E+000 1.00000000E+000 /chi(b-c)/4 220610000 5.326000000000000E+001 1.00000000E-037 /chi.ab ! !-------------------------------------------------------------------------------