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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1, 1
2 1.636237 0.000200 0.000146
73 -0.831934 -0.000139 0.000094
6 -1.760111 0.001754 1.951363
6 -1.760300 -1.951353 0.002245
6 -1.760045 -0.002475 -1.951346
6 -1.760976 1.950857 -0.001945
1 -1.408166 -0.889804 2.491685
1 -2.855310 0.002252 1.960625
1 -1.407467 0.894653 2.489060
1 -1.408494 -2.492009 -0.889140
1 -2.855508 -1.960198 0.002634
1 -1.407971 -2.488965 0.895317
1 -2.855244 -0.003133 -1.960665
1 -1.407265 -0.895411 -2.488894
1 -1.408220 0.889010 -2.491840
1 -1.409666 2.491459 0.889671
1 -2.856186 1.959343 -0.002706
1 -1.408534 2.488798 -0.894757

-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





