%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:

0 1
S 0.16140558 0.1973439 2.60991071
H -1.10766949 -0.11938915 2.94561583
H -0.03539165 1.52027442 2.79623738
Ni 0.08133089 0.04293502 0.27667559
P 0.10822194 2.02151698 -0.44204428
P -1.71194414 -0.95483744 -0.18991302
P 1.80172502 -1.04349457 -0.31126386
F 0.06411462 3.2015957 0.65994362
F 1.3371236 2.59469931 -1.2945945
F -1.06041857 2.5847066 -1.38109453
F -2.72110253 -1.26881123 1.03080021
F -2.79261666 -0.30542646 -1.17737799
F -1.71839461 -2.42226482 -0.83156856
F 3.00883079 -1.25194968 0.72796016
F 1.6792409 -2.57032094 -0.78359089
F 2.6806673 -0.52526964 -1.54590588

-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


