! 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