%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 6
N 3.33123304 0.60211579 0.08577584
C 2.04414054 1.01053855 0.11980491
N 1.24197194 -0.03880557 -0.00670924
C 2.04195397 -1.16036804 -0.12638849
C 3.35258851 -0.7743164 -0.07023778
H 1.71370293 2.03245118 0.23108833
H 4.13915091 1.2057641 0.16060425
H 1.61098309 -2.14282514 -0.24380005
H 4.27321229 -1.33420039 -0.12600732
Fe -0.82754532 0.015572 -0.00994144
Cl -1.35733634 -0.95772454 -1.90075989
Cl -1.38267506 -1.13688817 1.76972614
Cl -1.18818848 2.18762162 0.10485274

-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


