%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
N 0.97365723 -0.05306773 -0.07766842
H 1.45129822 0.85277408 -0.15082817
H 1.16770736 -0.55259323 -0.952882
H 1.45210313 -0.57624299 0.66490866
Mo -1.1629801 0.17607264 0.32515885
S -2.11134961 -1.85310762 0.24616949
S -1.8373329 1.24991625 2.20354168
S -2.11221421 1.13768167 -1.46291772
H -2.82149103 -1.84551336 -0.92714584
H -3.19636487 1.23964036 2.1839163
H -2.82144223 0.12243854 -2.05225339

-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


