%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:

-1 1
C 0.06963654 -0.52384109 -0.00106045
C 1.17672669 0.32933038 0.16940818
C 1.03390641 1.71714164 0.17185439
C -0.24201549 2.26508091 0.00034207
C -1.36712546 1.44813996 -0.17256528
C -1.19909477 0.06551699 -0.17161697
H 2.16370698 -0.10395888 0.30141038
H 1.88697872 2.37346209 0.30274525
N -0.40427657 3.71497055 0.00100209
H -2.34370398 1.90045483 -0.30351974
H -2.070301 -0.56947261 -0.3065708
O 0.6012938 4.42322827 0.15368784
O -1.5417484 4.18320198 -0.15126768
Cr 0.2711121 -2.53176825 -0.00035793
O 1.84541053 -2.73776664 0.17690445
O -0.61880538 -2.98411099 1.247539
O -0.31476371 -2.95548815 -1.42543481

-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


