%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 0.95130527 -0.00020417 0.00030275
C 1.43830034 -0.00012269 -1.40269416
C 1.4381513 1.21496262 0.70184663
C 1.43843314 -1.21516784 0.70177584
H 2.53871534 0.00094544 -1.43214124
H 1.06104254 0.88721108 -1.91634637
H 1.06285227 -0.8886436 -1.91558063
H 2.53857829 1.2404265 0.71659973
H 1.06174693 1.21570435 1.72743811
H 1.0618482 2.10356663 0.18968834
H 2.53887957 -1.23990274 0.71684195
H 1.06266506 -2.10370555 0.18911118
H 1.06164173 -1.21633215 1.7272117
Cu -1.01846297 -0.00002847 -0.00002834
C -2.8644705 0.00045515 0.00009259
N -4.03476741 0.00083648 -0.00004267

-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


