%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:
        
1 1
C -1.42952 -0.101642 -0.04332
N -2.282372 0.937431 0.178568
C -3.601707 0.558513 0.076176
C -3.593384 -0.779509 -0.20891
N -2.268455 -1.147301 -0.283836
H -4.42164 1.246909 0.215444
H -4.404576 -1.477125 -0.353194
H -1.966121 1.871542 0.414666
H -1.943249 -2.087492 -0.476457
Mo 0.684006 -0.029133 -0.021017
S 0.922611 1.803609 1.273141
S 1.478605 -1.88028 1.070421
S 1.485512 0.320356 -2.09923
H 2.25117 2.096132 1.36383
H 2.186718 -2.45538 0.063174
H 0.985232 1.534967 -2.460884

-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


