%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 1.78586375 0.48642761 -0.92595684
C 2.53705661 -1.09469377 -0.85657262
C 3.38804402 -1.18814572 0.20309486
C 3.4335126 0.01052525 0.99972937
C 2.61662311 0.99550096 0.53111265
H 2.29225503 -1.83308942 -1.6086351
H 3.96129881 -2.08093499 0.42821633
H 4.04498944 0.11866729 1.88906354
H 2.44511801 1.98888098 0.9246427
Ni -0.46906275 0.1806666 -0.3006311
P -1.33669556 2.09704238 -0.38812624
P -0.41871284 -0.56465791 1.68354435
P -1.25088682 -1.22454763 -1.6553545
F -0.36947203 3.38190752 -0.46360659
F -2.32604396 2.52255664 -1.57442053
F -2.25498703 2.60715393 0.82352431
F 0.5716014 -1.76370851 2.07898126
F -0.03741092 0.40820828 2.90284177
F -1.7529651 -1.17679164 2.32283873
F -0.23576641 -1.98959953 -2.64836962
F -2.01189486 -2.5267891 -1.11109594
F -2.3362374 -0.81475359 -2.76016864

-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


