%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
O 1.15839191 -0.12627636 -0.10309544
C 1.97406606 0.92106001 -0.62658597
C 3.1905361 0.87050651 -0.04847572
C 3.18893037 -0.22885463 0.89378086
C 1.97186917 -0.80494258 0.85129443
H 1.54952242 1.50072284 -1.43265178
H 4.03033808 1.5160289 -0.28095819
H 4.02636297 -0.5575 1.49920534
H 1.53490441 -1.67760383 1.31224119
Co -0.88199868 -0.07758306 -0.02720403
N -0.81948829 -0.25760349 1.98948642
N -2.884149 -0.08850195 0.01250414
N -0.83188009 0.10652904 -2.0504081
N -0.83259093 -2.08628696 -0.31427575
N -0.84921815 1.92861366 0.2359411
H 0.04318783 0.16196242 2.36075125
H -1.58849274 0.1956146 2.49749284
H -0.8129536 -1.220123 2.34603218
H -3.32478188 0.00004468 -0.91161544
H -3.27740662 -0.94822498 0.4158486
H -3.29294427 0.67509683 0.56501706
H 0.06814761 -0.23643945 -2.40976276
H -1.54278778 -0.42908104 -2.56271278
H -0.91906331 1.0625909 -2.41476084
H 0.09250928 -2.36987695 -0.66200995
H -0.99841796 -2.66835425 0.51507821
H -1.50079871 -2.43986839 -1.00960964
H 0.12191205 2.26295589 0.30758036
H -1.27508647 2.48145125 -0.51751809
H -1.30833502 2.2643433 1.09089985

-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


