%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
O 1.14080872 0.02406508 -0.07019272
C 1.90947095 1.17636014 -0.18894988
C 3.1924147 0.88155329 0.12471045
C 3.23880248 -0.52089304 0.46253047
C 1.98163434 -1.00558289 0.33664432
H 1.36860548 2.05400329 -0.50551111
H 4.02185387 1.5749022 0.11471462
H 4.10997625 -1.08957064 0.75657523
H 1.50149846 -1.96304962 0.46207224
Fe -0.98935167 -0.03099698 -0.00515357
Cl -1.39557066 0.45516312 2.07450637
Cl -1.44154503 1.53532133 -1.45107982
Cl -1.3203416 -2.10790938 -0.57557519

-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


