%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 6
C 1.166034 -0.02312171 -0.00084521
C 1.88344126 1.18484737 -0.00005262
C 3.28330806 1.21177322 0.00076478
C 3.97448183 -0.00015149 0.00098015
C 3.30336722 -1.22190775 0.0001522
C 1.901757 -1.21927378 -0.00094886
H 1.34429473 2.12996171 -0.00087906
H 3.82827955 2.15188906 0.00111237
Cl 5.75141239 0.01465405 0.00196863
H 3.8633296 -2.15326134 0.00010861
H 1.37378415 -2.16992818 -0.00208811
Fe -0.88942608 0.00526715 -0.00044326
Cl -1.52495117 1.08351302 1.86999266
Cl -1.52242836 1.14822013 -1.83310205
Cl -1.57314678 -2.14194645 -0.03621533

-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


