%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
Si 1.01509836 0.00046115 0.02826243
C 1.74625724 0.16719875 1.7881874
C 1.76611841 -1.60628491 -0.68832908
C 1.79315994 1.42535656 -0.98387822
H 1.41730189 -0.66337375 2.42554075
H 1.41396544 1.10116177 2.25878175
H 2.84645325 0.16668269 1.76188652
H 2.86588011 -1.57880935 -0.65860941
H 1.45372134 -1.74776504 -1.73071783
H 1.42807671 -2.48010398 -0.11700602
H 2.89230511 1.38220747 -0.94920232
H 1.47468884 2.3989241 -0.59004904
H 1.47932385 1.37111371 -2.03401398
Fe -1.35639473 0.0176144 -0.00691175
C -3.13065519 0.02986406 -0.03424054
C -1.15311358 -1.4015639 1.01987999
C -1.10385539 -0.1596754 -1.74301553
C -1.12846431 1.61126926 0.71249527
O -4.29764605 0.03811024 -0.05258344
O -1.00099938 -2.34442619 1.70101618
O -0.91909212 -0.27660207 -2.89553602
O -0.95994414 2.6692012 1.19042599

-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


