%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
S 1.43416009 -0.30409662 -1.20502807
C 2.30486188 -1.44595754 -0.19353687
C 3.2767917 -0.81541063 0.51779933
C 3.32027973 0.60893046 0.28954628
C 2.38084049 1.04253915 -0.59231582
H 2.02564981 -2.49095935 -0.2065878
H 3.94247576 -1.33375251 1.19931747
H 4.02212457 1.27356191 0.78144275
H 2.164186 2.04589402 -0.93363227
Fe -0.74062513 -0.03340248 0.07435829
Cl -0.1002032 0.27634678 2.12949965
Cl -1.50837633 1.71694117 -0.97847904
Cl -1.62046507 -1.97618405 -0.38722668

-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


