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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

2 1
N 0.878942 0.104911 0.320409
C 1.617394 0.998377 -0.09035
S 2.661634 2.068287 -0.561569
Rh -1.103359 0.090379 0.068889
O -3.298371 -0.046002 -0.280955
O -1.186472 0.448642 2.112889
O -0.857728 -1.944938 0.465216
O -1.364472 2.132928 -0.197705
O -0.911515 -0.027222 -1.9986
H -3.801372 0.789114 -0.341143
H -3.908869 -0.713307 0.085465
H -1.806312 -0.07561 2.659542
H -0.293302 0.346441 2.508727
H 0.10282 -2.124396 0.572322
H -1.227613 -2.643493 -0.109807
H -1.194022 2.687754 0.591008
H -0.883902 2.539246 -0.947966
H -0.094731 -0.421642 -2.364682
H -1.673257 -0.347733 -2.522271

-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


