%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
C 0.42265434 0.10869961 -0.00004633
O 1.55955114 0.20229981 0.00003822
Mo -1.60854016 -0.04765322 0.00000332
S -1.54316305 -2.29527301 0.00002415
S -2.31630716 0.50667075 2.09914659
S -2.3164094 0.50661906 -2.09912045
H -2.86469267 -2.63607359 -0.00003802
H -2.71042342 1.77636063 1.80003562
H -2.71042572 1.77634866 -1.80004366

-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


