! ! Water ! $CONTRL SCFTYP=RHF MPLEVL=2 RUNTYP=HESSIAN NZVAR=3 EXETYP=RUN $END ! $CONTRL SCFTYP=RHF RUNTYP=HESSIAN NZVAR=3 EXETYP=RUN $END $DATA Water, aug-cc-pVDZ/MP2 CNV 2 OXYGEN 8.0 0.0000000000 0.0000000000 0.0112502130 S 9 1 11720.00000000 0.00071000 2 1759.00000000 0.00547000 3 400.80000000 0.02783700 4 113.70000000 0.10480000 5 37.03000000 0.28306200 6 13.27000000 0.44871900 7 5.02500000 0.27095200 8 1.01300000 0.01545800 9 0.30230000 -0.00258500 S 9 1 11720.00000000 -0.00016000 2 1759.00000000 -0.00126300 3 400.80000000 -0.00626700 4 113.70000000 -0.02571600 5 37.03000000 -0.07092400 6 13.27000000 -0.16541100 7 5.02500000 -0.11695500 8 1.01300000 0.55736800 9 0.30230000 0.57275900 S 1 1 0.30230000 1.00000000 P 4 1 17.70000000 0.04301800 2 3.85400000 0.22891300 3 1.04600000 0.50872800 4 0.27530000 0.46053100 P 1 1 0.27530000 1.00000000 D 1 1 1.18500000 1.00000000 S 1 1 0.07896000 1.00000000 P 1 1 0.06856000 1.00000000 D 1 1 0.33200000 1.00000000 HYDROGEN 1.0 0.0000000000 0.7594051137 -0.5855845533 S 4 1 13.01000000 0.01968500 2 1.96200000 0.13797700 3 0.44460000 0.47814800 4 0.12200000 0.50124000 S 1 1 0.12200000 1.00000000 P 1 1 0.72700000 1.00000000 S 1 1 0.02974000 1.00000000 P 1 1 0.14100000 1.00000000 $END $ZMAT IZMAT(1)= 1,1,2, 1,1,3, 2,2,1,3 $END $STATP NSTEP=100 OPTTOL=0.1E-5 $END $FORCE NVIB=2 PURIFY=.TRUE. PRTIFC=.TRUE. VIBANL=.TRUE. DECOMP=.TRUE. $END $GUESS GUESS=EXTGUESS $END ------------------------------------------------------------------------ Coordinates: aug-CC-pVDZ OXYGEN 8.0 0.0000000000 0.0000000000 -0.0073247866 HYDROGEN 1.0 0.0000000000 0.7528863060 -0.5762970535 aug-CC-pVDZ/MP2 OXYGEN 8.0 0.0000000000 0.0000000000 0.0112502130 HYDROGEN 1.0 0.0000000000 0.7594051137 -0.5855845533 Normal mode frequencies: exp harmonic 1648.5 3832.2 3942.5 aug-CC-pVDZ 1741.9 4133.1 4245.8 aug-CC-pVDZ/MP2 1623.2 3803.6 3931.9 ------------------------------------------------------------------------