81Br Bromobenzene Tue Sep 26 12:00:47 2017 27 341 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 5.667735153394388E+003 1.00000000E+001 /A -10011 5.667735153394388E+003 1.00000000E-037 /A 20000 9.847095360697704E+002 1.00000000E+001 /B -20011 9.847095360697704E+002 1.00000000E-037 /B 30000 8.388692628929523E+002 1.00000000E+001 /C -30011 8.388692628929523E+002 1.00000000E-037 /C 200 -2.952941282332668E-005 1.00000000E+000 /-DJ -211 -2.952941282332668E-005 1.00000000E-037 /-DJ 1100 -1.919642351798629E-004 1.00000000E+000 /-DJK -1111 -1.919642351798629E-004 1.00000000E-037 /-DJK 2000 -9.886052381224170E-004 1.00000000E+000 /-DK -2011 -9.886052381224170E-004 1.00000000E-037 /-DK 40100 -4.872327253413912E-006 1.00000000E+000 /-delJ -40111 -4.872327253413912E-006 1.00000000E-037 /-delJ 41000 -1.982814647989702E-004 1.00000000E+000 /-delK -41011 -1.982814647989702E-004 1.00000000E-037 /-delK 300 0.000000000000000E+000 1.00000000E-037 /HJ -311 0.000000000000000E+000 1.00000000E-037 /HJ 1200 1.230647091538507E-011 1.00000000E+000 /HJK -1211 1.230647091538507E-011 1.00000000E-037 /HJK 2100 -3.607121690994402E-010 1.00000000E+000 /HKJ -2111 -3.607121690994402E-010 1.00000000E-037 /HKJ 110010000 6.975707288611645E+002 1.00000000E+001 /X.aa*3/2 110040000 -6.059657833870199E+000 1.00000000E+001 /X(b-c)/4 10010000 1.838112203717812E-003 1.00000000E+000 /Maa 10020000 2.056100597740198E-003 1.00000000E+000 /Mbb -10030000 2.056100597740198E-003 1.00000000E-037 /Mcc ! !--------------------------------------------------------------------------------- ! Legacy ! 81Br Bromobenzene Tue May 29 19:17:40 2007 27 341 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 5.667735153394388E+003 1.00000000E+001 /A -10011 5.667735153394388E+003 1.00000000E-037 /A 20000 9.847095360697704E+002 1.00000000E+001 /B -20011 9.847095360697704E+002 1.00000000E-037 /B 30000 8.388692628929523E+002 1.00000000E+001 /C -30011 8.388692628929523E+002 1.00000000E-037 /C 200 -2.952941282332668E-005 1.00000000E+000 /-DJ -211 -2.952941282332668E-005 1.00000000E-037 /-DJ 1100 -1.919642351798629E-004 1.00000000E+000 /-DJK -1111 -1.919642351798629E-004 1.00000000E-037 /-DJK 2000 -9.886052381224170E-004 1.00000000E+000 /-DK -2011 -9.886052381224170E-004 1.00000000E-037 /-DK 40100 -4.872327253413912E-006 1.00000000E+000 /-delJ -40111 -4.872327253413912E-006 1.00000000E-037 /-delJ 41000 -1.982814647989702E-004 1.00000000E+000 /-delK -41011 -1.982814647989702E-004 1.00000000E-037 /-delK 300 1.000000000000000E-025 1.00000000E-037 /HJ -311 1.000000000000000E-025 1.00000000E-037 /HJ 1200 1.230647091538507E-011 1.00000000E+000 /HJK -1211 1.230647091538507E-011 1.00000000E-037 /HJK 2100 -3.607121690994402E-010 1.00000000E+000 /HKJ -2111 -3.607121690994402E-010 1.00000000E-037 /HKJ 110010000 6.975707288611645E+002 1.00000000E+001 /X.aa*3/2 110040000 -6.059657833870199E+000 1.00000000E+001 /X(b-c)/4 10010000 1.838112203717812E-003 1.00000000E+000 /Maa 10020000 2.056100597740198E-003 1.00000000E+000 /Mbb -10030000 2.056100597740198E-003 1.00000000E-037 /Mcc ! !------------------------------------------------------------------------------