%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
P 2.14681657 -0.01897596 0.00472354
H 2.72230948 -1.16630741 0.58306026
H 2.75919164 1.04855397 0.68819726
H 2.71741877 0.03013924 -1.28106651
Co -0.22077496 0.00402934 0.00389077
N -0.18377236 -1.60900821 -1.26041216
N -2.30670979 -0.02611166 -0.06712572
N -0.21466271 1.60287199 1.27436413
N -0.26691543 1.29754142 -1.5835422
N -0.32049194 -1.23954999 1.6238686
H 0.28981791 -2.43878427 -0.88287157
H -1.12135548 -1.94379036 -1.51464645
H 0.2821897 -1.44316835 -2.16075165
H -2.777403 0.74399509 0.42270429
H -2.68499055 0.01860288 -1.02112252
H -2.72693433 -0.87285953 0.33496583
H 0.20926007 2.45196213 0.88125946
H -1.14960318 1.90095968 1.5774061
H 0.29648751 1.44475047 2.15129088
H 0.59856816 1.80871626 -1.7944804
H -0.52076062 0.85321374 -2.47426889
H -0.97199561 2.03362333 -1.45437663
H 0.55022462 -1.38895798 2.14720935
H -0.98688657 -0.90082172 2.32870273
H -0.64532191 -2.1876491 1.39823349

-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


