%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
Cu -0.29625488 -0.04619348 -0.06595179
N -2.38145182 -0.23129734 0.17622438
N 0.04186293 -2.10482608 -0.06196051
N -0.31523742 2.03720696 0.03096441
O 1.49930722 0.12479017 -0.59754096
C 2.4773997 0.14407963 0.41565727
H 2.48910752 -0.78269961 1.01746872
H 3.46446539 0.24082335 -0.05836633
H 2.35811881 0.99530449 1.10969855
H -2.79562443 0.54765032 0.69201056
H -2.65374252 -1.07868005 0.67840431
H -2.86939998 -0.2662206 -0.72259497
H 0.24363812 -2.51075963 0.85377952
H 0.91226335 -2.1354002 -0.6014706
H -0.62938222 -2.7230565 -0.52030382
H -0.22073323 2.43696371 0.96651011
H -1.06323448 2.55037176 -0.43827102
H 0.55756192 2.23123309 -0.46970882

-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


