%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 1
C 1.02490487 0.0420954 0.00567101
C 1.83561047 1.18249086 0.1884853
C 3.23565417 1.12051876 0.1667918
C 3.89055963 -0.09758139 -0.04087405
C 3.11649515 -1.24817016 -0.22568291
C 1.71919684 -1.17000919 -0.20130147
H 1.3739112 2.15246392 0.35334767
H 3.81492269 2.03245381 0.31355456
H 4.97816271 -0.14904441 -0.05830089
H 3.60008113 -2.21128017 -0.38958121
H 1.14366533 -2.08169106 -0.34800842
Fe -1.06115756 0.05367272 0.02476017
C -2.83185601 -0.1201981 0.01034939
C -0.84566859 -0.99490067 1.45005164
C -0.87122021 -0.47763113 -1.66610778
C -1.10543847 1.80930519 0.31673723
O -3.99030006 -0.24981139 -0.00166983
O -0.68120004 -1.66614184 2.39136001
O -0.72352631 -0.8082147 -2.77632147
O -1.14865727 2.96102605 0.50847912

-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


