%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
C 1.36491226 -0.20889627 0.00088304
N 2.10844588 -1.34742672 -0.00477304
C 3.47404659 -1.09728545 -0.00158816
C 3.60459402 0.25605475 0.00641149
N 2.31322611 0.7661578 0.00772615
H 4.21355396 -1.88277813 -0.00523007
H 4.48176186 0.88419989 0.01112627
H 1.68066456 -2.26324353 -0.01086661
H 2.07070746 1.74865813 0.01300302
Ni -0.59540584 -0.06159335 0.00029154
P -1.08241372 1.96824927 -0.00171003
P -1.22824512 -1.0602991 1.73619707
P -1.22775345 -1.06449372 -1.7331545
F 0.17933205 3.00462016 0.00847789
F -1.86652007 2.67993993 -1.20978176
F -1.88480091 2.67862023 1.19505987
F -0.39573443 -2.38721915 2.14274504
F -1.14004124 -0.34308526 3.17157314
F -2.68876971 -1.70034871 1.93017712
F -0.39124458 -2.38969563 -2.13819949
F -2.68627075 -1.70998688 -1.92416254
F -1.14351312 -0.3499577 -3.17005121

-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


