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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

2, 1
5 1.140414 0.087002 -0.122439
8 1.930349 -0.678795 0.678590
6 3.330572 -0.333713 0.380226
6 3.243937 0.693199 -0.782073
8 1.801159 0.916118 -0.976269
1 3.852226 -1.252316 0.107171
1 3.770887 0.080447 1.289240
1 3.703476 1.654008 -0.545047
1 3.650521 0.315431 -1.722120
27 -0.825091 0.001937 -0.051300
7 -0.656811 0.281043 1.943688
7 -3.043978 -0.116587 0.030249
7 -0.784689 -0.250672 -2.057017
7 -0.690337 -1.986431 0.296900
7 -0.894655 1.993726 -0.403414
1 -0.368370 1.224524 2.216342
1 -1.511620 0.096700 2.477301
1 0.068161 -0.326612 2.338804
1 -3.514970 0.790553 -0.021002
1 -3.457244 -0.666381 -0.727525
1 -3.416830 -0.545393 0.881187
1 -0.093795 0.374215 -2.485704
1 -0.508119 -1.185393 -2.369219
1 -1.674757 -0.061301 -2.527662
1 0.252677 -2.245415 0.609221
1 -1.329833 -2.316644 1.025262
1 -0.885776 -2.584198 -0.510449
1 0.008218 2.340896 -0.747234
1 -1.583467 2.258010 -1.113663
1 -1.122823 2.572225 0.409577

-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





