srDFT_G2/Ref/Molecules/g09/VDZ/C2H2.inp

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2019-03-26 11:00:25 +01:00
#p ROCCSD(T) cc-pVDZ pop=full gfprint
G2
0,1
C
C,1,CC
X,2,1.,1,90.
H,2,CH,3,90.,1,180.,0
X,1,1.,2,90.,3,180.,0
H,1,CH,5,90.,2,180.,0
CC=1.1989086
CH=1.06216907