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! EXAM 10. ! This run duplicates the first column of table 6 in ! Y.Yamaguchi, M.Frisch, J.Gaw, H.F.Schaefer, and ! J.S.Binkley J.Chem. Phys. 1986, 84, 2262-2278. ! ! FINAL energy at the VIB 0 geometry is -74.9659012171. ! ! If run with METHOD=ANALYTIC, ! the FREQuencies are 2170.04, 4140.00, and 4391.07 ! the INTENSities are 0.17128, 1.04807, and 0.70926 ! the mean POLARIZABILITY is 0.40079 ! ! If run with METHOD=SEMINUM and NVIB=2, ! the FREQuencies are 2170.14, 4140.18, and 4391.12 ! the INTENSities are 0.17169, 1.04703, and 0.70909 ! ! If run with METHOD=FULLNUM, ! the FREQuencies are 2169.66, 4140.11, and 4391.16 ! the INTENSities are not evaluated. ! $CONTRL SCFTYP=RHF RUNTYP=HESSIAN UNITS=BOHR NZVAR=3 $END $SYSTEM TIMLIM=1 $END $FORCE METHOD=ANALYTIC $END $CPHF POLAR=.TRUE. $END $BASIS GBASIS=STO NGAUSS=3 $END $DATA Water at the RHF/STO-3G equilibrium geometry CNV 2 OXYGEN 8. 0.0 0.0 0.0702816679 HYDROGEN 1. 0.0 1.4325665478 -1.1312080153 $END $ZMAT IZMAT(1)=1,1,2, 1,1,3, 2,2,1,3 $END $GUESS GUESS=HUCKEL $END