79Br Bromobenzene Tue Sep 26 11:57:41 2017 27 328 3 0 0.0000E+000 1.0000E+020 1.0000E+000 1.0000000000 'a' 4 2 , , , , 1 , 1 , 1 , -1 , , 'a' 1 1 , , , , 1 , 1 , 1 , , , 10000 5.667755911243554E+003 1.00000000E+001 /A -10011 5.667755911243554E+003 1.00000000E-037 /A 20000 9.949030837417748E+002 1.00000000E+001 /B -20011 9.949030837417748E+002 1.00000000E-037 /B 30000 8.462559296992545E+002 1.00000000E+001 /C -30011 8.462559296992545E+002 1.00000000E-037 /C 200 -3.001718510141539E-005 1.00000000E+000 /-DJ -211 -3.001718510141539E-005 1.00000000E-037 /-DJ 1100 -1.950459320592586E-004 1.00000000E+000 /-DJK -1111 -1.950459320592586E-004 1.00000000E-037 /-DJK 2000 -1.002701041221877E-003 1.00000000E+000 /-DK -2011 -1.002701041221877E-003 1.00000000E-037 /-DK 40100 -4.996348996522399E-006 1.00000000E+000 /-delJ -40111 -4.996348996522399E-006 1.00000000E-037 /-delJ 41000 -2.002823297706061E-004 1.00000000E+000 /-delK -41011 -2.002823297706061E-004 1.00000000E-037 /-delK 300 0.000000000000000E+000 1.00000000E-037 /HJ -311 0.000000000000000E+000 1.00000000E-037 /HJ 1200 1.230000000000000E-011 1.00000000E-037 /HJK -1211 1.230000000000000E-011 1.00000000E-037 /HJK 2100 -3.754919564144659E-010 1.00000000E+000 /HKJ -2111 -3.754919564144659E-010 1.00000000E-037 /HKJ 110010000 8.350175194530564E+002 1.00000000E+001 /X.aa*3/2 110040000 -7.253924413244597E+000 1.00000000E+001 /X(b-c)/4 10010000 1.771862071483821E-003 1.00000000E+000 /Maa 10020000 1.907063332623875E-003 1.00000000E+001 /Mbb -10030000 1.907063332623875E-003 1.00000000E-037 /Mcc ! !--------------------------------------------------------------------------------- ! Legacy ! 79Br Bromobenzene Fri Jun 01 20:03:42 2007 27 328 3 0 0.0000E+000 1.0000E+020 1.0000E+000 1.0000000000 'a' 4 2 , , , , 1 , 1 , 1 , -1 , , 'a' 1 1 , , , , 1 , 1 , 1 , , , 10000 5.667755911243554E+003 1.00000000E+001 /A -10011 5.667755911243554E+003 1.00000000E-037 /A 20000 9.949030837417748E+002 1.00000000E+001 /B -20011 9.949030837417748E+002 1.00000000E-037 /B 30000 8.462559296992545E+002 1.00000000E+001 /C -30011 8.462559296992545E+002 1.00000000E-037 /C 200 -3.001718510141539E-005 1.00000000E+000 /-DJ -211 -3.001718510141539E-005 1.00000000E-037 /-DJ 1100 -1.950459320592586E-004 1.00000000E+000 /-DJK -1111 -1.950459320592586E-004 1.00000000E-037 /-DJK 2000 -1.002701041221877E-003 1.00000000E+000 /-DK -2011 -1.002701041221877E-003 1.00000000E-037 /-DK 40100 -4.996348996522399E-006 1.00000000E+000 /-delJ -40111 -4.996348996522399E-006 1.00000000E-037 /-delJ 41000 -2.002823297706061E-004 1.00000000E+000 /-delK -41011 -2.002823297706061E-004 1.00000000E-037 /-delK 300 1.000000000000000E-025 1.00000000E-037 /HJ -311 1.000000000000000E-025 1.00000000E-037 /HJ 1200 1.230000000000000E-011 1.00000000E-037 /HJK -1211 1.230000000000000E-011 1.00000000E-037 /HJK 2100 -3.754919564144658E-010 1.00000000E+000 /HKJ -2111 -3.754919564144658E-010 1.00000000E-037 /HKJ 110010000 8.350175194530564E+002 1.00000000E+001 /X.aa*3/2 110040000 -7.253924413244597E+000 1.00000000E+001 /X(b-c)/4 10010000 1.771862071483821E-003 1.00000000E+000 /Maa 10020000 1.907063332623875E-003 1.00000000E+001 /Mbb -10030000 1.907063332623875E-003 1.00000000E-037 /Mcc ! !------------------------------------------------------------------------------