%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-2 5
Si 1.73874787 0.04331876 -0.03914406
C 2.62148871 -0.7808184 1.48210445
C 2.70932232 -0.76524134 -1.51948808
C 2.50774113 1.82679234 -0.01674341
H 2.39210064 -1.85522756 1.52427951
H 2.26140633 -0.33277545 2.41889942
H 3.7198747 -0.66119241 1.43647498
H 3.80318601 -0.65125101 -1.40418754
H 2.41397463 -0.30355731 -2.47296952
H 2.48093938 -1.83869219 -1.59057793
H 3.61254058 1.79939292 0.02213677
H 2.14276616 2.3869982 0.85558067
H 2.20706513 2.38662364 -0.9139254
Fe -0.7680184 -0.04773274 -0.00731247
Cl -1.51046319 1.08973261 2.02792844
Cl -1.56847277 1.17977387 -1.91766084
Cl -1.41390128 -2.36371595 0.11912798

-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


