%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 5
N -3.32899173 0.55900975 -0.11168114
C -2.02120104 0.93723575 -0.11652232
N -1.24193798 -0.1166726 0.02610967
C -2.06399353 -1.21704477 0.12984862
C -3.37371229 -0.81948675 0.04682465
H -1.65758788 1.95147329 -0.21003125
H -4.12167812 1.17715334 -0.20433332
H -1.6454277 -2.20339166 0.26511192
H -4.30524499 -1.36411838 0.08500951
Fe 0.92547444 -0.01297306 0.00307888
Cl 1.3585423 -1.31246613 1.8654366
Cl 1.4060602 -0.79127961 -2.11900325
Cl 1.00917532 2.35710383 0.20947143

-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


