%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 1
N 1.17712847 -0.00011275 -0.0000001
H 1.54252176 0.95434014 -0.0000001
H 1.56288843 -0.46921024 -0.82196342
H 1.56288843 -0.46921024 0.82196323
Cu -0.83239566 -0.03009894 -0.0000001
C -2.73949325 -0.05914435 -0.0000001
H -3.12351735 -1.09097201 -0.0000001
H -3.14702052 0.44764274 0.88837515
H -3.14702052 0.44764274 -0.88837534

-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


