%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:
        
2 2
O -2.066236 -0.00228 0.002272
H -2.650429 0.000472 -0.779841
H -2.64169 -0.005784 0.790871
Cu 0.033604 0.000224 0.000395
N -0.052257 -2.029558 -0.003923
N -0.05618 2.029754 -0.003648
N 2.093862 0.001556 0.003738
H 0.525585 -2.482014 -0.720753
H -1.011973 -2.348595 -0.172913
H 0.22585 -2.452119 0.889434
H 0.507346 2.48159 -0.732241
H 0.238166 2.454394 0.88346
H -1.019392 2.347029 -0.155148
H 2.479217 -0.010258 -0.948101
H 2.502281 -0.808513 0.481494
H 2.502428 0.823282 0.460929

-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


