%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 0.95467696 -0.00000005 -0.00000008
C 1.64579622 -1.16041778 -0.00000012
C 3.03718431 -1.20187932 -0.00000012
C 3.74819796 0.00000008 -0.00000008
C 3.0371842 1.20187941 -0.00000003
C 1.64579611 1.16041775 -0.00000004
H 1.05072954 -2.06754863 -0.00000015
H 3.54577356 -2.16050598 -0.00000015
H 4.83448678 0.00000013 -0.00000008
H 3.54577337 2.16050612 0.0000
H 1.05072936 2.06754854 -0.0000
Cu -0.97233535 -0.00000013 -0.00000008
C -2.82070046 -0.00000022 -0.00000008
N -3.99092394 -0.00000027 -0.00000008

-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


