%mem=6400mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0, 6
5 1.084927 0.157226 -0.153071
8 1.916454 0.094149 0.926087
6 3.273863 0.299160 0.442179
6 3.146047 0.293624 -1.101318
8 1.712603 0.315891 -1.353445
1 3.901668 -0.508776 0.826199
1 3.632076 1.255055 0.836477
1 3.592238 1.171884 -1.574545
1 3.555343 -0.612020 -1.559364
26 -1.081778 0.014761 0.026990
17 -2.158397 1.895127 0.265854
17 -1.926425 -1.993469 -0.047144

-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





