srDFT_G2/Ref/Molecules/g09/VTZ/C2H6.inp
2019-03-26 11:00:25 +01:00

18 lines
226 B
Plaintext

#p ROCCSD(T) cc-pVTZ pop=full gfprint
G2
0,1
C
C,1,AA
H,1,AH,2,HAA
H,1,AH,2,HAA,3,120.,0
H,1,AH,2,HAA,3,-120.,0
H,2,AH,1,HAA,3,180.,0
H,2,AH,1,HAA,6,120.,0
H,2,AH,1,HAA,6,-120.,0
AA=1.53003633
AH=1.09484731
HAA=111.3741399