***,H2S diabatic A" states

basis=VDZ                               !use cc-pVDZ basis set
geometry={x;                            !use Cs symmetry
          planeyz;                      !fix orientation of the molecule 
          noorient                      !dont allow automatic reorientation
          s;h1,s,r1;h2,s,r2,h1,theta}   !Z-matrix geometry input

gprint,orbitals,civector                !global print options

text,reference calculation for C2V
theta=92.12,r1=2.3,r2=2.3               !reference geometry

hf;occ,7,2;wf,18,1;                     !scf calculation for ground state

multi;occ,9,2;closed,4,1;               !define active and inactive spaces
wf,18,2;state,2;                        !two A" states (1B1 and 1A2 in C2v)
orbital,2140.2                          !save orbitals to 2140.2
reforb=2140.2

text,calculations at displaced geometries

rd=[2.4,2.5,2.6]                        !define a range of bond distances

do i=1,#rd                              !loop over displaced geometries

r2=rd(i)                                !set r2 to current distance

multi;occ,9,2;closed,4,1;               !same wavefunction definition as at reference geom.
wf,18,2;state,2;                      
orbital,2141.2                          !save new orbitals to record
diab,reforb                             !compute diabatic orbitals using reference orbitals
                                        !stored on record reforb
reforb=2141.2                           !set variable reforb to the new orbitals.
enddo