%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
5 -1.536057 0.024962 0.004137
8 -2.328687 -1.127066 0.128932
6 -3.701133 -0.783876 -0.073974
6 -3.730553 0.752010 0.052851
8 -2.369603 1.145710 -0.134872
1 -4.322263 -1.291042 0.674567
1 -4.012486 -1.120701 -1.073992
1 -4.361153 1.236583 -0.702706
1 -4.065875 1.077104 1.049133
44 0.564710 0.016226 -0.001026
16 0.461034 -1.146561 1.899724
16 3.147781 -0.166363 -0.035488
16 0.521299 2.249788 0.073843
16 0.414999 -1.034438 -1.965158
1 1.792174 -1.292743 2.161037
1 3.536716 1.133602 -0.005762
1 1.849195 2.560767 0.079349
1 1.738352 -1.173866 -2.266319

-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





