! EXAM09.
!    1-A-1 H2O    2nd order MC-QDPT calculation
!    This job finds the Full Optimized Reaction Space
!    MCSCF (or CAS-SCF) wavefunction for water.  Its
!    initial RHF orbitals are taken from EXAM08. 
!    The MCSCF wavefunction contains 65 determinants,
!    not all of which are singlets, of course.
!    The second order perturbation theory correction
!    to the MCSCF energy is then obtained, using a
!    determinant code as well.
!
!    MCSCF:
!    On the 1st iteration, the energy is -75.601726236.
!    The FINAL MCSCF E= -75.6386218843 after 14 iters,
!    with c(1) = 0.9884456 and dipole moment = 2.301620
!    MRMP (single state MCQDPT) E(MP2) = -75.7109705643
!
 $CONTRL SCFTYP=MCSCF MPLEVL=2 $END
 $SYSTEM TIMLIM=1 $END
 $BASIS  GBASIS=N21 NGAUSS=3 $END
---- EXPERIMENTAL GEOM, R(OH)=0.95781A, HOH=104.4776 DEG.
 $DATA
WATER...3-21G BASIS...FORS-MCSCF...EXPERIMENTAL GEOMETRY
Cnv 2

Oxygen     8.0
Hydrogen   1.0   0.0   0.7572157   0.5865358
 $END
 $GUESS  GUESS=MOREAD  NORB=13 $END
 $DET    NCORE=1 NACT=6 NELS=8 $END

---- CONVERGED 3-21G WATER VECTORS, E=-75.585409913 -----
 $VEC
 1  1 0.98323195E+00 0.95883436E-01 0.00000000E+00 0.00000000E+00 0.35370268E-02
 1  2-0.38015713E-01 0.00000000E+00 0.00000000E+00-0.67933232E-02 0.26157699E-02
 1  3 0.69075022E-02 0.26157699E-02 0.69075022E-02
 2  1-0.22915183E+00 0.21751680E+00 0.00000000E+00 0.00000000E+00 0.83482416E-01
 2  2 0.70627255E+00 0.00000000E+00 0.00000000E+00 0.93448600E-01 0.11715069E+00
 2  3 0.19083329E-01 0.11715069E+00 0.19083329E-01
 3  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.39852684E+00 0.00000000E+00
 3  2 0.00000000E+00 0.00000000E+00 0.36975524E+00 0.00000000E+00-0.23386378E+00
 3  3-0.18332401E+00 0.23386378E+00 0.18332401E+00
 4  1-0.88424758E-01 0.82203534E-01 0.00000000E+00 0.00000000E+00-0.44197156E+00
 4  2 0.40499817E+00 0.00000000E+00 0.00000000E+00-0.50792220E+00-0.13089427E+00
 4  3-0.10523065E+00-0.13089427E+00-0.10523065E+00
 5  1 0.00000000E+00 0.00000000E+00 0.52129122E+00 0.00000000E+00 0.00000000E+00
 5  2 0.00000000E+00 0.63210541E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 5  3 0.00000000E+00 0.00000000E+00 0.00000000E+00
 6  1-0.10921346E+00 0.34847757E-01 0.00000000E+00 0.00000000E+00 0.20920102E+00
 6  2 0.10449784E+01 0.00000000E+00 0.00000000E+00 0.46616469E+00-0.46425782E-01
 6  3-0.86310980E+00-0.46425782E-01-0.86310980E+00
 7  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.30311516E+00 0.00000000E+00
 7  2 0.00000000E+00 0.00000000E+00 0.77474462E+00 0.00000000E+00 0.36159920E-01
 7  3 0.11766731E+01-0.36159920E-01-0.11766731E+01
 8  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.18247792E+00 0.00000000E+00
 8  2 0.00000000E+00 0.00000000E+00 0.45271854E+00 0.00000000E+00 0.96497497E+00
 8  3-0.68407554E+00-0.96497497E+00 0.68407554E+00
 9  1-0.68462918E-01 0.98778424E-01 0.00000000E+00 0.00000000E+00 0.27668306E+00
 9  2 0.11645921E+00 0.00000000E+00 0.00000000E+00 0.30171282E+00-0.98500862E+00
 9  3 0.48555609E+00-0.98500862E+00 0.48555609E+00
10  1 0.00000000E+00 0.00000000E+00 0.10292728E+01 0.00000000E+00 0.00000000E+00
10  2 0.00000000E+00-0.96518900E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
10  3 0.00000000E+00 0.00000000E+00 0.00000000E+00
11  1-0.45193228E-01 0.13566837E+00 0.00000000E+00 0.00000000E+00-0.10100340E+01
11  2 0.17234151E+00 0.00000000E+00 0.00000000E+00 0.11527420E+01-0.26046385E+00
11  3-0.92175886E-01-0.26046385E+00-0.92175886E-01
12  1 0.00000000E+00 0.00000000E+00 0.00000000E+00-0.10670424E+01 0.00000000E+00
12  2 0.00000000E+00 0.00000000E+00 0.13962359E+01 0.00000000E+00 0.13746917E+00
12  3 0.50761817E+00-0.13746917E+00-0.50761817E+00
13  1-0.84642669E-01 0.16413752E+01 0.00000000E+00 0.00000000E+00 0.16053837E+00
13  2-0.19938626E+01 0.00000000E+00 0.00000000E+00-0.49752222E+00 0.28728587E+00
13  3 0.35961579E+00 0.28728587E+00 0.35961579E+00
 $END

Link to the log file of this example.
exam09 Log File


created on 6/20/2013