%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
Cl 1.970136 -0.001778 0.191412
Cu -0.236467 0.000803 -0.028474
N -0.144404 2.050534 -0.264849
N -0.147023 -2.049351 -0.265226
N -2.307362 -0.000243 0.289978
H -0.976697 2.586564 -0.517926
H 0.566754 2.226364 -0.97948
H 0.237627 2.452438 0.595261
H -0.98268 -2.587075 -0.503141
H 0.249892 -2.448553 0.589393
H 0.552411 -2.226161 -0.991077
H -2.84483 -0.019584 -0.580564
H -2.627116 0.823509 0.804404
H -2.618603 -0.807137 0.835538

-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


