%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 3
C 0.94457748 -0.01164805 -0.03206941
N 2.1165359 -0.05064403 -0.07301417
Cr -1.07077906 -0.00515773 -0.0008473
O -3.24147708 0.03903744 0.06817751
O -1.0563708 0.52326308 2.03622861
O -1.03573109 -2.07475335 0.46197831
O -1.17283511 2.07916661 -0.36997382
O -1.04619606 -0.50337216 -2.04755882
H -3.7387158 0.87458555 0.06539904
H -3.86818198 -0.65729847 -0.19017253
H -1.68032767 0.12305468 2.66688004
H -0.16570847 0.45740682 2.42839669
H -0.09979172 -2.33367318 0.56582237
H -1.41151596 -2.69697528 -0.18458083
H -1.23691093 2.55880969 0.47626194
H -0.33962313 2.3900425 -0.77161577
H -0.13432467 -0.53655669 -2.39298279
H -1.60678836 -0.10851948 -2.73690973

-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


