%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:

2 1
B 1.14041361 0.08700157 -0.12243901
O 1.93034886 -0.67879517 0.67858983
C 3.33057225 -0.3337129 0.38022619
C 3.24393728 0.69319857 -0.78207294
O 1.80115883 0.91611804 -0.97626893
H 3.85222609 -1.25231624 0.10717073
H 3.77088694 0.08044718 1.2892397
H 3.70347552 1.65400792 -0.54504664
H 3.65052122 0.3154314 -1.72212022
Co -0.8250914 0.00193691 -0.0512996
N -0.65681094 0.2810433 1.94368764
N -3.04397803 -0.11658745 0.03024944
N -0.78468898 -0.25067197 -2.05701659
N -0.6903371 -1.98643055 0.29689996
N -0.89465534 1.99372612 -0.40341401
H -0.36837018 1.22452447 2.21634192
H -1.51161962 0.09669965 2.47730096
H 0.06816096 -0.32661156 2.33880441
H -3.51496983 0.79055272 -0.02100218
H -3.45724444 -0.66638102 -0.72752452
H -3.41682972 -0.54539275 0.88118736
H -0.09379543 0.37421453 -2.48570443
H -0.50811889 -1.18539303 -2.3692192
H -1.67475658 -0.0613007 -2.52766181
H 0.25267691 -2.24541491 0.609221
H -1.32983321 -2.31664384 1.02526156
H -0.88577637 -2.58419753 -0.5104492
H 0.00821764 2.34089567 -0.74723351
H -1.58346724 2.25800952 -1.11366301
H -1.12282304 2.57222455 0.40957709

-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


