%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
S -1.445065 -1.323871 -0.514145
C -2.81903 -0.352572 -0.177639
N -3.765461 0.295411 0.041473
Mo 0.363532 0.006325 0.002884
S 0.574269 1.782427 -1.447263
S 0.251657 0.7828 2.12938
S 2.146109 -1.372637 -0.268787
H 0.228973 2.795201 -0.61075
H 0.113209 -0.330353 2.902435
H 3.230377 -0.582471 -0.024247

-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


