%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

3 1
O 1.063163 0.000638 0.180754
H 1.603127 0.755353 -0.147445
H 1.57699 -0.830573 0.063226
Rh -0.98979 0.006034 -0.000925
O -3.05797 0.024088 -0.170493
O -0.98646 0.457567 2.01813
O -0.9026 -2.041855 0.266398
O -0.841882 2.045986 -0.283656
O -0.98073 -0.438569 -2.022223
H -3.600316 0.817087 0.03857
H -3.606261 -0.769269 0.020797
H -1.73064 0.258937 2.629118
H -0.144689 0.356432 2.519242
H -1.100252 -2.518482 1.102512
H -1.05547 -2.651318 -0.490467
H -0.9343 2.647897 0.489777
H -1.161591 2.519322 -1.083895
H -0.207383 -0.269872 -2.605905
H -1.797672 -0.302636 -2.554095

-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


