***, LiH2

basis=sto-3g
print,orbitals,civector

symmetry,x              !use only molecular plane. Both states must be in the same symmetry.
geometry={
          Li;
          h1,Li,r;
          h2,Li,r,h1,theta}

r=3.0
theta=35

{hf;wf,4,1,0}

{multi;occ,6,1;wf,5,1,1;state,2                       !state averaged casscf
CPMCSCF,NACM,1.1,2.1,accu=1.0d-7,record=5100.1        !cpmcscf for non-adiabatic couplings
CPMCSCF,GRAD,1.1,spin=0.5,accu=1.0d-7,record=5101.1   !gradient for state 1
CPMCSCF,GRAD,2.1,spin=0.5,accu=1.0d-7,record=5102.1}  !gradient for state 2

{Force
SAMC,5100.1             !compute coupling matrix element
CONICAL,6100.1}         !save information for optimization of conical intersection

{Force
SAMC,5101.1             !compute gradient for state 1
CONICAL,6100.1}         !save information for optimization of conical intersection

{Force
SAMC,5102.1             !compute gradient for state 2
CONICAL,6100.1}         !save information for optimization of conical intersection

optg,startcmd=multi     !find conical intersection