%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
S 1.10197445 0.01723817 0.14976986
Rh -1.19092052 -0.01397788 0.03214388
O -3.54360931 -0.21694373 -0.04828858
O -1.23071877 0.21107707 2.09857793
O -1.17997667 -2.08020772 0.27783234
O -0.95159392 2.06985058 -0.02960772
O -0.87024715 -0.43983995 -1.99740478
H -4.20061318 0.48580997 -0.1845343
H -3.92863914 -0.82356596 0.60760218
H -1.52439176 1.10331302 2.36572553
H -0.26878566 0.16304872 2.32498532
H -0.23789161 -2.27747738 0.4924809
H -1.35691409 -2.52831426 -0.57241355
H 0.05414427 2.0549341 -0.01083689
H -1.22302858 2.57129967 -0.8201433
H 0.12299425 -0.35040555 -2.01671569
H -1.2468072 0.12092909 -2.69975379

-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


