basis=cc-pvqz
mult=1
scftype=rhf
calc=CCSDT
mem=220000MB
dfbasis_scf=auto
scftol=10
cctol=8
ovirt=MP2
eps=.990
geom=xyz
17              ! Number of atoms
C5H12
C         0.000000000000      2.545140000000     -0.331725000000
C         0.000000000000      1.276627000000      0.515684000000
C         0.000000000000      0.000000000000     -0.320398000000
H         0.000000000000      3.441734000000      0.289375000000
H        -0.880791000000      2.586523000000     -0.975403000000
H         0.880791000000      2.586523000000     -0.975403000000
H        -0.874806000000      1.275648000000      1.172827000000
H         0.874806000000      1.275648000000      1.172827000000
C         0.000000000000     -1.276627000000      0.515684000000
H        -0.875446000000      0.000000000000     -0.978972000000
H         0.875446000000      0.000000000000     -0.978972000000
C         0.000000000000     -2.545140000000     -0.331725000000
H        -0.874806000000     -1.275648000000      1.172827000000
H         0.874806000000     -1.275648000000      1.172827000000
H         0.000000000000     -3.441734000000      0.289375000000
H        -0.880791000000     -2.586523000000     -0.975403000000
H         0.880791000000     -2.586523000000     -0.975403000000