%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
S 1.354195 -0.09330221 0.43521372
C 1.66672402 -1.21787679 -0.78636708
N 1.68412239 -1.96758336 -1.68587619
Rh -0.98230367 -0.05835441 0.15667525
O -3.20861151 0.06668471 0.13902062
O -1.19505574 0.61959321 2.12132942
O -1.18888079 -2.05833681 0.67939711
O -0.91862284 1.94064415 -0.41274498
O -0.94583272 -0.73492928 -1.80404571
H -3.70989079 0.74557192 -0.35258214
H -3.76720599 -0.73434338 0.15515647
H -2.07600646 0.450224 2.51517274
H -0.52095127 0.43108762 2.80586727
H -0.49640997 -2.43585152 1.26129693
H -1.25768479 -2.66486532 -0.08865042
H -1.10314121 2.57605858 0.31083856
H -0.08054956 2.236118 -0.82803613
H -0.0836497 -1.09540463 -2.14081192
H -1.35520301 -0.19733452 -2.51143413

-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


