%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 1
O 0.15312297 0.0568809 2.18637758
H 0.56516374 -0.65770931 2.70955052
H -0.28546111 0.6766459 2.79900069
Mo 0.09306898 0.06706936 0.05280732
S -1.84451368 -0.62088121 -0.90985521
S 0.91827864 1.83580921 -1.05940982
S 1.49927266 -1.66074764 -0.19791954
H -2.33627224 0.59030552 -1.29022722
H 2.25014021 1.85919744 -0.7786822
H 1.57731483 -1.94979016 -1.52725111

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-31+g*
****
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd
*******************

-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd


