%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

2 1
Cl 1.361055 0.043113 0.081777
Co -0.865633 -0.04676 0.007744
N -0.81828 -0.004883 2.041245
N -2.963422 -0.095646 -0.062716
N -0.678737 -0.114847 -2.016979
N -0.762643 -2.082758 0.066372
N -0.916594 1.991039 -0.049173
H -0.405708 0.86947 2.380638
H -1.696697 -0.135453 2.552455
H -0.169031 -0.723172 2.377834
H -3.35226 0.346331 -0.900799
H -3.356242 -1.041625 -0.050279
H -3.407734 0.390713 0.721473
H -0.010538 -0.850181 -2.269033
H -1.520396 -0.272797 -2.579714
H -0.240551 0.739985 -2.373568
H 0.230844 -2.340804 0.106581
H -1.204495 -2.521056 0.880129
H -1.150159 -2.565336 -0.750008
H 0.054765 2.324424 -0.024547
H -1.338391 2.396868 -0.889742
H -1.394744 2.440946 0.737034

-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


