%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 2
Cl 1.07209273 0.22946111 -1.29748628
Cu -0.6433741 -0.00253656 0.08844459
N -0.83083858 2.05429511 0.09545038
N -0.6615647 -2.01446571 -0.37952057
N -1.88270117 -0.25151432 1.75940204
H -1.62036078 2.5067642 0.56022294
H -0.83987311 2.34599325 -0.88546289
H 0.0296608 2.45017383 0.48285725
H -1.3978746 -2.62870737 -0.02649256
H 0.23906987 -2.41160657 -0.09949799
H -0.67206778 -2.07342067 -1.40115813
H -2.8764556 -0.2845502 1.51763725
H -1.78005391 0.50299492 2.44176742
H -1.6838883 -1.11586395 2.26828075

-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


