1,2-dichlorobenzene, d4 Sun Mar 22 20:26:03 2020 14 341 3 0 0.0000E+000 6.0000E+001 1.0000E+000 1.0000000000 a 44 1 0 , , , -1 , 1.0, 1.0, , , 0 , , 10000 1.920024217079593E+003 1.00000000E+000 /A 20000 1.385253677295178E+003 1.00000000E+000 /B 30000 8.045761023020194E+002 1.00000000E+000 /C 200 -3.765776537547117E-005 1.00000000E+000 /-DJ 1100 1.750000000000000E-005 1.00000000E-037 /-DJK 2000 -4.361000000000000E-004 1.00000000E-037 /-DK 40100 -1.322213406509747E-005 1.00000000E+000 /-dJ 41000 -2.015000000000000E-005 1.00000000E-037 /-dK 110010000 -6.796066555588791E+001 1.00000000E+000 /chi.aa*3/2 110040000 -5.056895315155964E+000 1.00000000E+000 /chi(b-c)/4 110610000 4.941000000000000E+001 1.00000000E-037 /chi.ab 220010000 -5.512992946020562E+001 1.00000000E+000 /chi.aa*3/2 220040000 -7.201150242498043E+000 1.00000000E+000 /chi(b-c)/4 220610000 -5.351000000000000E+001 1.00000000E-037 /chi.ab ! !------------------------------------------------------------------------------- ! Diagonal Chis and DJ+dJ fitted ! ! One line 11312.197785 with mysterious tendency to switch labels ! in itself and 4 other lines when fitted - hence this line ! excluded from fit ! ! RMS ERROR= 0.87342 0.87342 ! 1,2-dichlorobenzene, d4 Sat Mar 21 23:46:13 2020 14 341 3 0 0.0000E+000 6.0000E+001 1.0000E+000 1.0000000000 a 44 1 0 , , , -1 , 1.0, 1.0, , , 0 , , 10000 1.920024217079593E+003 1.00000000E+000 /A 20000 1.385253677295178E+003 1.00000000E+000 /B 30000 8.045761023020194E+002 1.00000000E+000 /C 200 -3.765776537547117E-005 1.00000000E+000 /-DJ 1100 1.750000000000000E-005 1.00000000E-037 /-DJK 2000 -4.361000000000000E-004 1.00000000E-037 /-DK 40100 -1.322213406509747E-005 1.00000000E+000 /-dJ 41000 -2.015000000000000E-005 1.00000000E-037 /-dK 110010000 -6.796066555588791E+001 1.00000000E+000 /chi.aa*3/2 110040000 -5.056895315155964E+000 1.00000000E+000 /chi(b-c)/4 110610000 4.941000000000000E+001 1.00000000E-037 /chi.ab 220010000 -5.512992946020562E+001 1.00000000E+000 /chi.aa*3/2 220040000 -7.201150242498043E+000 1.00000000E+000 /chi(b-c)/4 220610000 -5.351000000000000E+001 1.00000000E-037 /chi.ab ! !------------------------------------------------------------------------------- ! With reasonable numerical abbreviation of predicted quartic ! and hyperfine constants ! ! RMS ERROR= 0.89675 0.89675 ! 1,2-dichlorobenzene, d4 Sun Mar 22 20:25:10 2020 14 341 3 0 0.0000E+000 4.0000E+000 1.0000E+000 1.0000000000 a 44 1 0 , , , -2 , 1.0, 1.0, , , 0 , , 10000 1.920023975268267E+003 1.00000000E+000 /A 20000 1.385253632370582E+003 1.00000000E+000 /B 30000 8.045762214570632E+002 1.00000000E+000 /C 200 -3.810000000000003E-005 1.00000000E-037 /-DJ 1100 1.750000000000000E-005 1.00000000E-037 /-DJK 2000 -4.361000000000000E-004 1.00000000E-037 /-DK 40100 -1.298000000000000E-005 1.00000000E-037 /-dJ 41000 -2.015000000000000E-005 1.00000000E-037 /-dK 110010000 -6.796470000000001E+001 1.00000000E-037 /chi.aa*3/2 110040000 -5.058620000000000E+000 1.00000000E-037 /chi(b-c)/4 110610000 4.941000000000000E+001 1.00000000E-037 /chi.ab 220010000 -5.512350000000000E+001 1.00000000E-037 /chi.aa*3/2 220040000 -7.198830000000000E+000 1.00000000E-037 /chi(b-c)/4 220610000 -5.351000000000000E+001 1.00000000E-037 /chi.ab ! !------------------------------------------------------------------------------- !-------------------------------------------------------------------------------