%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 1.01384545 -0.06750241 -0.00000004
C 1.76476086 -1.17720585 -0.00000004
H 2.85960547 -1.1399005 -0.00000004
H 1.31727267 -2.16996416 -0.00000004
H 1.50903069 0.90876036 -0.00000004
Cr -0.98388959 0.01439457 -0.00000004
O -1.4371616 -1.51972895 -0.00000004
O -1.32591793 0.81523007 1.34510076
O -1.32591793 0.81523007 -1.34510085

-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


