%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
2 0.937969 -0.019593 0.035055
45 -1.014984 -0.001611 -0.003848
8 -3.007736 0.004571 -0.189718
8 -1.035188 0.412952 2.031572
8 -1.149480 -2.044847 0.259025
8 -1.109097 2.047247 -0.257090
8 -0.994612 -0.426749 -2.026170
1 -3.491770 0.847107 0.000827
1 -3.519366 -0.760780 0.174954
1 -1.782204 0.165991 2.625017
1 -0.212712 0.398234 2.578118
1 -0.717482 -2.506798 1.016710
1 -1.028214 -2.615211 -0.538376
1 -0.896483 2.632615 0.508744
1 -0.781588 2.496289 -1.072122
1 -0.202135 -0.305579 -2.602860
1 -1.799943 -0.257070 -2.570419

-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





