%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 0.0000 0.0000 0.97108464
C 1.39079176 0.0000 1.40648307
C -0.69539588 1.204461 1.40648307
C -0.69539588 -1.204461 1.40648307
H 1.49414457 0.0000 2.51192014
H 1.90162673 0.88734518 1.01616804
H 1.90162673 -0.88734518 1.01616804
H -0.74707229 1.29396716 2.51192014
H -1.71927683 1.20318446 1.01616804
H -0.1823499 2.09052964 1.01616804
H -0.74707229 -1.29396716 2.51192014
H -0.1823499 -2.09052964 1.01616804
H -1.71927683 -1.20318446 1.01616804

-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


