%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:

3 1
C 1.04167961 -0.01797563 0.00147015
O 2.16603265 -0.0295977 0.00115913
Rh -0.93174095 0.00156541 -0.00013535
O -3.03116981 0.01008034 -0.08835222
O -1.01086601 0.45553923 2.02458605
O -1.11886843 -2.0414548 0.28391976
O -1.0817589 2.04822864 -0.28210976
O -1.03241921 -0.45462011 -2.01793887
H -3.57940583 0.82636327 -0.09370567
H -3.59878077 -0.75948287 0.14079925
H -1.8479383 0.28679425 2.51516189
H -0.26773594 0.34455585 2.66121405
H -0.73074321 -2.51564867 1.05517984
H -1.00484814 -2.62262006 -0.50475112
H -0.92322324 2.63585633 0.49366945
H -0.72404054 2.50823349 -1.07621399
H -0.31739761 -0.30976238 -2.67961591
H -1.89711509 -0.29928663 -2.46491736

-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


