***
gthresh,energy=1.d-10
!
basis=vdz
R=2.0
R0=R
Theta=100
geometry={O
          H1,O,R;
          H2,O,R,H1,THETA}

hf;accu,12

{multi;closed,2}

rs2,shift=0.3,ignoreshift      !ignore shift in computing gradient, i.e., no cp-caspt2
optg,gradient=1.d-5
e_opt(1)=energy
r_opt(1)=r
theta_opt(1)=theta
method(1)='rs2,analytical,ignore'

rs2,shift=0.3                  !exact gradient with shift
optg,gradient=1.d-5
e_opt(2)=energy
r_opt(2)=r
theta_opt(2)=theta
method(2)='rs2,analytical,exact'

rs2,shift=0.3                  !numerical gradient with shift
optg,gradient=1.d-5,numerical,fourpoint !use four-point numerical gradient
e_opt(3)=energy
r_opt(3)=r
theta_opt(3)=theta
method(3)='rs2,numerical'

rs2c,shift=0.3                 !numerical gradient of rs2c with shift
optg,gradient=1.d-5,fourpoint  !use four-point numerical gradient
e_opt(4)=energy
r_opt(4)=r
theta_opt(4)=theta
method(4)='rs2c,numerical'

table,method,r_opt,theta_opt,e_opt
digits,,4,4,8