%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:

0 2
Cu -0.1692362 -0.02013534 -0.0342476
N -0.4434877 -1.70581882 1.19142065
N -0.38865264 1.72950184 1.10969546
N -1.77991028 -0.0214666 -1.36707039
H -0.52596502 -1.56813615 2.19977402
H 0.48458078 -2.10186701 1.02039196
H -1.12588169 -2.42089752 0.93532346
H -0.48179212 1.64522208 2.12302202
H -1.04255732 2.45563832 0.81345124
H 0.55426368 2.08255375 0.92586653
H -2.72539382 0.07754992 -0.99550773
H -1.75691167 -0.88362252 -1.9119972
H -1.6334375 0.73791934 -2.03243657
S 1.95937226 -0.06431648 -0.53676806

-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


