! 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