File: zmat_3.1.4.1

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aces3 3.0.8-6
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H2O test of rhf linccsd gradient 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=LCCSD,BASIS=CC-PVDZ
geom_opt=ric,opt_maxcyc=1
spherical=on
REF=RHF,UNITS=BOHR
COORDINATES=CARTESIAN
SCF_CONV=6
SYMMETRY=NONE)

*SIP
MAXMEM=900
IMERS=NO
REGULARIZER=0.1