%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 1.27491624 0.21109788 -0.01381063
H 1.59151947 -0.88440415 0.71756435
Rh -1.0369103 0.05256453 0.01501524
O -3.29552273 0.00887398 0.10521742
O -1.08572045 0.22606283 2.08003002
O -1.08274635 -2.00019573 0.32948711
O -1.16271915 2.109725 -0.28209547
O -0.98652466 -0.11314046 -2.0583534
H -3.84584713 -0.79544923 0.06636764
H -3.88449728 0.76568182 -0.07274798
H -1.88482344 0.64468996 2.46109971
H -0.29921565 0.62270312 2.5100984
H -1.10996293 -2.26414685 1.27260143
H -0.40411808 -2.5579759 -0.10151017
H -0.43248511 2.64966477 0.08647814
H -1.25138177 2.37261376 -1.22204588
H -0.10137301 -0.30917289 -2.43553002
H -1.64523016 -0.6724245 -2.51702787

-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


