***,Pyrrole
memory,64,M;

geometry={
   10
 RS2/VTZ  ENERGY=-209.73179172
 H          0.0000000000       -0.0000000001        2.1166896815
 H          0.0000000000       -2.1059182363        0.7619888215
 H          0.0000000000        2.1059182368        0.7619888221
 H          0.0000000000        1.3572481815       -1.8483571903
 H          0.0000000000       -1.3572481818       -1.8483571900
 N          0.0000000000       -0.0000000001        1.1133413258
 C          0.0000000000        1.1228834673        0.3278824921
 C          0.0000000000       -1.1228834675        0.3278824917
 C          0.0000000000       -0.7098361247       -0.9897171173
 C          0.0000000000        0.7098361249       -0.9897171174
}
gexpec,sm

basis=avtz

{df-hf;wf,symmetry=1,spin=0}

{df-multi
occ,11,3,7,2;closed,9,0,6,0;
wf,symmetry=1,spin=0;state,1;   !1A1 state
wf,symmetry=2,spin=0;state,2;   !B1 states
wf,symmetry=4,spin=0;state,2;   !A2 states
}
ecas=energy

shift=0.2

{df-rs2c,shift=shift;                !caspt2 for 1A1 state
wf,symmetry=1,spin=0;state,1,1}
ers2(1)=energy

{df-rs2c,shift=shift,mix=2,xms=1;    !xms-caspt2 for B1 states
wf,symmetry=2,spin=0;state,2}
ers2(2)=msenergy(1)
ers2(3)=msenergy(2)

decas=(ecas-ecas(1))*toev        !vertical excitation energies in eV
ders2=(ers2-ers2(1))*toev

$state=[1A1,1B1,2B1]
table,state,ecas,ers2,decas,ders2
digits,,7,7,7,3,3,3,3