%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:

-2 5
S 1.61482544 0.00019982 -0.02750891
C 1.78994996 1.83890102 -0.14819204
H 1.10318484 2.23052452 -0.90753064
H 1.54411421 2.31484791 0.80982887
H 2.82178139 2.10983246 -0.42056536
Fe -0.76435874 -0.10229822 0.15339347
Cl -1.37680411 0.78451022 2.30850048
Cl -1.66315767 1.29380015 -1.61181438
Cl -1.58028602 -2.35274687 -0.15560655

-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


