%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 1.174507 0.156080 -0.164984
8 2.058056 0.427084 0.897794
6 3.389109 0.571798 0.402279
6 3.325815 0.010820 -1.030876
8 1.932299 -0.013116 -1.340093
1 4.087588 0.022841 1.049965
1 3.669407 1.637803 0.415641
1 3.857344 0.635874 -1.762668
1 3.730449 -1.012792 -1.091010
40 -1.310405 0.001796 0.004846
17 -3.920479 -0.159024 0.182974
17 -1.253526 2.475873 -0.527561
17 -1.128619 0.531886 2.460947
17 -1.399151 -0.523233 -2.457463
17 -0.878598 -2.441957 0.503887

-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





