%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:

3 1
C 1.80320367 -0.00452213 -0.02063281
O 2.92703098 -0.00776746 -0.04254367
Co -0.17374238 -0.00042508 0.00305802
N -0.11519303 1.71348033 -1.13581172
N -2.20250061 0.00436791 -0.02128737
N -0.10362629 -1.69005635 1.17697911
N -0.1901505 1.14629364 1.70889143
N -0.22034435 -1.16719875 -1.69026367
H 0.2954443 1.57979565 -2.06917221
H -1.03357075 2.14307136 -1.30541828
H 0.4517181 2.46199118 -0.7157543
H -2.63273915 -0.89894916 0.2152114
H -2.63300328 0.67443052 0.62942004
H -2.59970383 0.23988162 -0.93993328
H 0.52124003 -1.59489537 1.98850069
H -1.00737928 -1.97246024 1.57688873
H 0.2434052 -2.52352881 0.68465929
H 0.73576822 1.35685468 2.10528233
H -0.63096838 2.06588151 1.5790891
H -0.7097335 0.70824998 2.48039979
H 0.69267586 -1.52322602 -2.00378771
H -0.80541701 -2.00531513 -1.58152878
H -0.60592702 -0.68477787 -2.51194412

-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


