%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 1.19440219 -0.01808611 0.00735821
Cl 1.91809435 0.75274545 -1.71278092
Cl 2.00581347 -1.84058304 0.23087168
Cl 1.9199143 1.14705537 1.48774165
Co -1.22436257 -0.00475418 0.00212787
N -1.10544839 2.01937425 -0.28182566
N -3.3158636 0.01636077 -0.02267429
N -1.25503658 -2.02118839 0.30022896
N -1.31694589 0.2965624 2.02217277
N -1.29756239 -0.27793332 -2.02307603
H -0.64204495 2.28672323 -1.15891584
H -2.01275065 2.49913481 -0.30802743
H -0.57468034 2.50852062 0.44951434
H -3.72342598 -0.63720479 -0.70152561
H -3.74562694 -0.23879762 0.87417089
H -3.73785455 0.92190407 -0.25879397
H -0.7616973 -2.31703528 1.15060165
H -2.1976021 -2.42039474 0.3860973
H -0.80300418 -2.5591485 -0.44824598
H -0.41792707 0.45763968 2.49189787
H -1.88529698 1.11692519 2.26494762
H -1.74676368 -0.47984385 2.53853699
H -0.40162807 -0.18852108 -2.51730903
H -1.66388963 -1.19319995 -2.30969689
H -1.91504746 0.40289501 -2.48126515

-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


