%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 2.455625 0.006845 0.273942
41 -1.116374 -0.000478 -0.021335
7 -3.053079 -0.000775 0.217667
7 -0.649297 -1.653955 -0.960081
7 -0.650050 1.651558 -0.962981
7 -0.369453 0.000896 1.773567
1 -3.636558 -0.837951 0.203151
1 -3.636695 0.836298 0.202273
1 -0.789243 -1.822853 -1.958227
1 -0.173953 -2.456575 -0.545085
1 -0.792386 1.818999 -1.961045
1 -0.173459 2.454642 -0.550340
1 0.639683 0.001232 1.940233
1 -0.878004 0.001377 2.657163

-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





