File: zmat_2.2.3.2

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aces3 3.0.8-5.1
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H2O uhf ccsd gradient w/dropmo cc-pvdz basis  
O      -0.39565830     0.00000000     0.00000000
H       0.69782920     1.41486130     0.00000000
H       0.69782920    -1.41486130     0.00000000

*ACES2(CALC=CCSD,BASIS=CC-PVDZ
dropmo=1
geom_opt=ric,opt_maxcyc=1
spherical=on
CHARGE=1,MULT=2
REF=UHF,UNITS=BOHR
COORDINATES=CARTESIAN
SCF_CONV=6
SYMMETRY=NONE)

*SIP
MAXMEM=800
IMERS=NO