%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 1
F 0.75930765 -0.0227989 0.0179325
Rh -1.14208721 0.00103323 0.00041261
O -3.28489091 0.00001251 -0.10605139
O -1.03052244 0.48454103 2.00628831
O -1.10483844 -2.02203666 0.41328925
O -1.04226811 2.02415288 -0.41718787
O -1.05264081 -0.49197352 -2.00068746
H -3.8247905 0.80725552 -0.20861888
H -3.84993785 -0.67857379 0.31114135
H -1.54470098 -0.02208533 2.66842454
H -0.09407834 0.49302859 2.30517749
H -0.1885629 -2.3057827 0.62921717
H -1.40911415 -2.61236741 -0.30884251
H -1.32213441 2.63466782 0.29754195
H -0.1205579 2.27814732 -0.64575096
H -0.13533674 -0.4647341 -2.35030232
H -1.63523757 -0.03571853 -2.64256442

-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


