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! EXAM31.
! methanol in PCM water...RHF geometry optimization
! FINAL E= -115.0425099546, 10 iters, RMS Grad= 0.0019075
! FINAL E= -115.0425563049, 7 iters, RMS Grad= 0.0006106
! FINAL E= -115.0425615966, 6 iters, RMS Grad= 0.0001950
! FINAL E= -115.0425621873, 5 iters, RMS Grad= 0.0000403
! FINAL E= -115.0425622070, 4 iters, RMS Grad= 0.0000309
! FINAL E= -115.0425622162, 3 iters, RMS Grad= 0.0000033
!
! ------- RESULTS OF PCM CALCULATION -------
! FREE ENERGY IN SOLVENT = -115.0425622162 A.U.
! INTERNAL ENERGY IN SOLVENT = -115.0346408486 A.U.
! DELTA INTERNAL ENERGY = .0000000000 A.U.
! ELECTROSTATIC INTERACTION = -.0079213676 A.U.
! PIEROTTI CAVITATION ENERGY = .0000000000 A.U.
! DISPERSION FREE ENERGY = .0000000000 A.U.
! REPULSION FREE ENERGY = .0000000000 A.U.
! TOTAL INTERACTION = -.0079213676 A.U.
! TOTAL FREE ENERGY IN SOLVENT = -115.0425622162 A.U.
!
$contrl scftyp=rhf runtyp=optimize nzvar=12 $end
$system timlim=2 mwords=2 $end
$pcm solvnt=water $end
$basis gbasis=n31 ngauss=6 ndfunc=1 $end
$guess guess=huckel $end
$zmat izmat(1)=1,1,2, 1,2,3, 1,3,4, 1,3,5, 1,3,6,
2,1,2,3, 2,2,3,4, 2,2,3,5, 2,2,3,6,
3,1,2,3,4, 3,1,2,3,5, 3,1,2,3,6 $end
$statpt opttol=1d-5 $end
$data
Methanol in PCM water...starting at gas phase geom
Cs

H 1.0 -1.0616171503 0.8036449245 0.0000000000
O 8.0 -0.6870131482 -0.0653470836 0.0000000000
C 6.0 0.7093551399 0.0291827007 0.0000000000
H 1.0 1.0836641283 0.5408321444 0.8835398105
H 1.0 1.0975386849 -0.9797829903 0.0000000000
$end