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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

3 1
N 0.98061 -0.011389 0.009484
C 1.662009 -1.187423 0.041126
C 3.051587 -1.245725 0.047506
C 3.784671 -0.054093 0.020476
C 3.088607 1.15963 -0.012001
C 1.698069 1.143778 -0.016525
H 1.078536 -2.101162 0.061408
H 3.543918 -2.213841 0.073217
H 4.871564 -0.070704 0.02455
H 3.610453 2.11228 -0.033835
H 1.142487 2.075055 -0.041591
Co -1.025511 0.016783 0.000724
N -1.062804 -1.349412 1.522096
N -3.112683 0.024703 -0.00216
N -1.005143 1.384335 -1.523988
N -1.048022 -1.414887 -1.461279
N -1.018986 1.456916 1.456421
H -0.214255 -1.294591 2.096973
H -1.843714 -1.227573 2.176423
H -1.124567 -2.33179 1.23379
H -3.533404 0.648832 -0.699812
H -3.525196 -0.896295 -0.190163
H -3.538948 0.320208 0.882871
H -0.110602 1.372215 -2.026971
H -1.717496 1.222489 -2.244385
H -1.141615 2.361971 -1.244549
H -0.185709 -1.396905 -2.017702
H -1.131875 -2.383489 -1.134236
H -1.810992 -1.306994 -2.139053
H -0.126823 1.473857 1.963471
H -1.15872 2.418255 1.126713
H -1.73433 1.330652 2.180698

-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


