%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
C 2.159575 -0.017473 0.015452
N 1.007552 -0.009549 0.015246
H 3.25028 -0.024977 0.015897
Rh -0.998401 0.002186 -0.001872
O -3.072977 0.000799 -0.131693
O -1.040307 0.461161 2.019386
O -1.160568 -2.038887 0.289762
O -1.137626 2.047281 -0.287518
O -1.052091 -0.460812 -2.015011
H -3.603236 0.826781 -0.078759
H -3.624679 -0.755928 0.166862
H -1.828599 0.246494 2.566502
H -0.247382 0.367432 2.592104
H -0.691779 -2.499185 1.021086
H -1.072038 -2.603763 -0.511964
H -0.97614 2.623469 0.49396
H -0.737867 2.494317 -1.066401
H -0.295847 -0.31509 -2.625266
H -1.8854 -0.283381 -2.508057

-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


