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! EXAM 17. ! Analytic hessian for an open shell SCF function. ! Methylene's 1-B-1 excited state. ! FINAL energy= -38.3334724789 after 8 iterations. ! The FREQuencies are 1224.19, 3563.44, 3896.23 ! The INTENSities are 0.13317, 0.21652, 0.14589 ! The mean POLARIZABILITY is 0.53018 ! $CONTRL SCFTYP=GVB MULT=1 RUNTYP=HESSIAN UNITS=BOHR $END $SYSTEM TIMLIM=1 $END $CPHF POLAR=.TRUE. $END $BASIS GBASIS=STO NGAUSS=3 $END $SCF NCO=3 NSETO=2 NO(1)=1,1 NPAIR=0 $END $ZMAT IZMAT(1)=1,1,2, 1,1,3, 2,2,1,3 $END $GUESS GUESS=HUCKEL $END $DATA METHYLENE...1-B-1 STATE...ROHF...STO-3G BASIS CNV 2 CARBON 6.0 0.0 0.0 0.0041647278 HYDROGEN 1.0 0.0 1.8913952563 0.7563907037 $END