***,pyrrole, CASPT3(6,5)/aug-cc-pVTZ 1A1 and triplet 1A1,2A1 calculation
memory,2000,m
file,2,pyrr_sa3cas5_avtz_3a1.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
10
CC3/aug-cc-pVTZ S0 optimised geometry
C   0.00000000   2.11924634   0.62676569
C   0.00000000  -2.11924634   0.62676569
C   0.00000000   1.34568862  -1.85506908
C   0.00000000  -1.34568862  -1.85506908
N   0.00000000   0.00000000   2.10934391
H   0.00000000   0.00000000   4.00257355
H   0.00000000   3.97648410   1.44830201
H   0.00000000  -3.97648410   1.44830201
H   0.00000000   2.56726559  -3.47837232
H   0.00000000  -2.56726559  -3.47837232}

BASIS=AVTZ

INT

{MULTI
occ,9,3,6,2
closed,9,0,6,0
wf,36,1,0
wf,36,1,2
state,2
canonical
print,orbitals,civector}

{RS3,shift=0.3
wf,36,1,0}

{RS3,shift=0.3
wf,36,1,2}

{RS3,shift=0.3
wf,36,1,2
state,1,2}

{RS3,shift=0.3,ipea=0.25
wf,36,1,0}

{RS3,shift=0.3,ipea=0.25
wf,36,1,2}

{RS3,shift=0.3,ipea=0.25
wf,36,1,2
state,1,2}
---