%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
N 0.87894181 0.10491095 0.32040944
C 1.61739434 0.99837718 -0.09035038
S 2.66163383 2.06828716 -0.56156912
Rh -1.10335855 0.09037863 0.068889
O -3.29837144 -0.04600198 -0.28095544
O -1.18647208 0.44864203 2.11288912
O -0.85772772 -1.94493797 0.4652157
O -1.3644722 2.13292752 -0.19770451
O -0.91151469 -0.02722227 -1.99859988
H -3.80137214 0.78911371 -0.34114281
H -3.90886872 -0.71330655 0.08546466
H -1.80631159 -0.07561028 2.65954192
H -0.29330152 0.34644061 2.5087269
H 0.10281969 -2.12439637 0.57232236
H -1.22761334 -2.64349325 -0.10980697
H -1.19402225 2.6877536 0.59100833
H -0.88390207 2.53924606 -0.94796627
H -0.09473149 -0.42164159 -2.36468195
H -1.67325747 -0.34773326 -2.52227076

-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


