1,2-dichlorobenzene : 13C2 Mon Mar 30 18:45:30 2020 14 51 3 0 0.0000E+000 3.0000E+000 1.0000E+000 1.0000000000 a 44 1 0 , , , -1 , 1.0, 1.0, , , 3 , , 10000 1.926621708785374E+003 1.00000000E+000 /A 20000 1.431207423490004E+003 1.00000000E+000 /B 30000 8.210612873257347E+002 1.00000000E+000 /C 200 -4.246460000000001E-005 1.00000000E-037 /-DJ 1100 2.271600000000000E-005 1.00000000E-037 /-DJK 2000 -4.619670000000005E-004 1.00000000E-037 /-DK 40100 -1.453640000000000E-005 1.00000000E-037 /-dJ 41000 -2.051400000000000E-005 1.00000000E-037 /-dK 110010000 -6.160386000000001E+001 1.00000000E-037 /chi.aa*3/2 110040000 -6.118650000000000E+000 1.00000000E-037 /chi(b-c)/4 110610000 -5.166157000000000E+001 5.00000000E-037 /chi.ab 220010000 -6.173904000000000E+001 1.00000000E-037 /chi.aa*3/2 220040000 -6.096119000000000E+000 1.00000000E-037 /chi(b-c)/4 220610000 5.161841000000000E+001 1.00000000E-037 /chi.ab ! !------------------------------------------------------------------------------- ! ! Additional information: ! ! The assumed values for the quartic centrifugal distortion constants are ! taken from the global fit for the parent speccies. ! ! The assumed values for the chlorine hyperfine coupling constants are ! values for the parent species rotated by the isotopic rotation ! angle of 0.025 degree towards the a-axis. ! ! END OF ITERATION 1 OLD, NEW RMS ERROR= 1.03413 1.03413 ! 1,2-dichlorobenzene : 13C2 Mon Mar 30 18:43:55 2020 14 51 3 0 0.0000E+000 3.0000E+000 1.0000E+000 1.0000000000 a 44 1 0 , , , -1 , 1.0, 1.0, , , 3 , , 10000 1.926621708785374E+003 1.00000000E+000 /A 20000 1.431207423490004E+003 1.00000000E+000 /B 30000 8.210612873257347E+002 1.00000000E+000 /C 200 -4.246460000000001E-005 1.00000000E-037 /-DJ 1100 2.271600000000000E-005 1.00000000E-037 /-DJK 2000 -4.619670000000005E-004 1.00000000E-037 /-DK 40100 -1.453640000000000E-005 1.00000000E-037 /-dJ 41000 -2.051400000000000E-005 1.00000000E-037 /-dK 110010000 -6.160386000000001E+001 1.00000000E-037 /chi.aa*3/2 110040000 -6.118650000000000E+000 1.00000000E-037 /chi(b-c)/4 110610000 -5.166157000000000E+001 5.00000000E-037 /chi.ab 220010000 -6.173904000000000E+001 1.00000000E-037 /chi.aa*3/2 220040000 -6.096119000000000E+000 1.00000000E-037 /chi(b-c)/4 220610000 5.161841000000000E+001 1.00000000E-037 /chi.ab ! ! !-------------------------------------------------------------------------------