%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 3
O -1.25217194 -0.05403738 0.09105975
C -2.09141541 -0.96938382 -0.56162219
C -3.36936381 -0.53406387 -0.50015871
C -3.36303078 0.71256114 0.22502742
C -2.08116909 0.97383702 0.5662118
H -1.6041975 -1.83201593 -0.98843395
H -4.23374406 -1.03689418 -0.91315
H -4.22281409 1.32303113 0.46768114
H -1.59581281 1.73400074 1.15768694
Cr 0.84943377 -0.0314311 0.04081264
O 2.96357435 -0.06122012 0.03219997
O 0.89564225 -1.95504843 0.86392082
O 0.93437158 0.87919285 1.93730137
O 0.95114872 -0.89561187 -1.8648056
O 0.73841116 1.88467993 -0.79767419
H 3.53902838 0.50923645 0.57284162
H 3.49911004 -0.38474588 -0.71424014
H 1.71676584 -2.43771964 1.06979464
H 0.17541938 -2.37701412 1.36742756
H 1.0154715 0.43474922 2.79963135
H 0.92010492 1.83842667 2.10223479
H 1.04651451 -1.85572553 -2.00029911
H 0.51210452 -0.53944029 -2.65890618
H -0.10579935 2.34917552 -0.94865321
H 1.41279391 2.32420448 -1.34670551

-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


