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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

3, 1
15 1.194402 -0.018086 0.007358
17 1.918094 0.752745 -1.712781
17 2.005813 -1.840583 0.230872
17 1.919914 1.147055 1.487742
27 -1.224363 -0.004754 0.002128
7 -1.105448 2.019374 -0.281826
7 -3.315864 0.016361 -0.022674
7 -1.255037 -2.021188 0.300229
7 -1.316946 0.296562 2.022173
7 -1.297562 -0.277933 -2.023076
1 -0.642045 2.286723 -1.158916
1 -2.012751 2.499135 -0.308027
1 -0.574680 2.508521 0.449514
1 -3.723426 -0.637205 -0.701526
1 -3.745627 -0.238798 0.874171
1 -3.737855 0.921904 -0.258794
1 -0.761697 -2.317035 1.150602
1 -2.197602 -2.420395 0.386097
1 -0.803004 -2.559149 -0.448246
1 -0.417927 0.457640 2.491898
1 -1.885297 1.116925 2.264948
1 -1.746764 -0.479844 2.538537
1 -0.401628 -0.188521 -2.517309
1 -1.663890 -1.193200 -2.309697
1 -1.915047 0.402895 -2.481265

-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





