%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 1
C -0.073635 0.094189 -2.405864
H -1.101477 0.242721 -2.765197
H 0.533501 0.9269 -2.7875
H 0.307204 -0.830771 -2.860523
W -0.001123 -0.000656 -0.020527
C 0.798554 -1.885234 -0.218389
C -1.890324 -0.808981 -0.130955
C 0.044047 -0.041945 2.000127
C 1.888599 0.799172 -0.181848
C -0.806439 1.891773 -0.114926
O 1.249558 -2.948575 -0.375863
O -2.957316 -1.266673 -0.234551
O 0.068435 -0.060701 3.175248
O 2.955194 1.250059 -0.314216
O -1.261345 2.960006 -0.214696

-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


