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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


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2012 Copyright by Hiroshi Kihara