%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 2
S 1.970906 -0.054691 0.418835
H 2.222267 1.263688 0.578104
Cu -0.216443 0.011408 -0.013745
N -0.295533 1.980983 -0.701024
N -0.176506 -1.981695 -0.711186
N -2.189093 -0.066259 0.751003
H -1.167264 2.273299 -1.146862
H 0.44697 2.114274 -1.39084
H -0.108783 2.647868 0.050837
H -1.02051 -2.351062 -1.151551
H 0.069619 -2.620307 0.048214
H 0.576497 -2.061471 -1.39819
H -2.92687 -0.131263 0.046824
H -2.411126 0.751544 1.322659
H -2.310527 -0.873545 1.366517

-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


