%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 1
S 1.67529783 -0.81534269 -0.18915873
C 2.90475466 0.51539926 0.08483302
H 2.97511678 1.21476275 -0.75292102
H 2.74649424 1.05184248 1.02692086
H 3.86912671 0.00083897 0.16506485
Co -0.43845426 0.02803877 0.00252384
N -0.93084601 -1.86708819 0.55562099
N -2.47298106 0.71929626 0.20772282
N 0.17786065 1.84385476 -0.60702858
N -0.78833405 -0.46996754 -1.93640009
N -0.09771671 0.47203801 1.94522049
H -0.42571515 -2.1498481 1.40075038
H -1.92160663 -2.05838266 0.73231946
H -0.63417646 -2.55495653 -0.14415073
H -2.98188491 0.77560914 -0.67883904
H -3.05938851 0.13056867 0.80554538
H -2.55016876 1.65475267 0.61677788
H 0.70421852 1.7687031 -1.48202313
H -0.5654098 2.52743172 -0.77973654
H 0.83000631 2.29492428 0.03998198
H 0.07967709 -0.85563239 -2.32805861
H -1.50862205 -1.18476125 -2.07602187
H -1.05647353 0.30391617 -2.55154959
H 0.73908271 -0.0339968 2.25587389
H 0.07763835 1.45787648 2.15821842
H -0.85377495 0.19300466 2.57735566

-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


