%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
C 1.034491 0.017937 0.062222
N 2.199801 0.05968 0.098283
Co -0.841453 -0.050276 0.003802
N -0.783395 -0.011502 2.041132
N -2.96574 -0.101041 -0.055569
N -0.652701 -0.105165 -2.026394
N -0.74308 -2.087209 0.051483
N -0.884488 1.9901 -0.049227
H -0.323086 0.837303 2.385081
H -1.677259 -0.080172 2.537584
H -0.193265 -0.768788 2.400681
H -3.365889 0.256936 -0.927934
H -3.365183 -1.038564 0.04955
H -3.411149 0.45748 0.678463
H 0.015262 -0.832314 -2.302664
H -1.503517 -0.269922 -2.573184
H -0.236255 0.757258 -2.391296
H 0.236969 -2.388803 0.105956
H -1.214689 -2.518932 0.85209
H -1.132325 -2.549767 -0.775971
H 0.0734 2.359555 -0.07143
H -1.359895 2.385009 -0.866286
H -1.333917 2.428766 0.760349

-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


