%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:
        
0 1
N -1.412712 -0.345625 -0.000025
C -2.615369 -0.226516 -0.000173
S -4.189749 -0.118904 0.000083
Mo 0.512146 -0.128488 -0.000102
S 1.835283 -2.019478 -0.000487
S 1.115272 1.25267 -1.688126
S 1.115477 1.251456 1.688793
H 3.098244 -1.52419 -0.000159
H 1.476143 2.423978 -1.062902
H 1.476162 2.423249 1.064365

-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


