%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
N 3.55431763 -0.12852261 -0.01697866
C 2.28966069 -0.61930952 -0.01641307
N 1.41155234 0.37242167 -0.01685565
C 2.14267857 1.54770396 -0.01772561
C 3.48011307 1.25146325 -0.01781379
H 2.04756396 -1.67108984 -0.01572146
H 4.40056035 -0.68126449 -0.01675221
H 1.65353189 2.50917911 -0.01823766
H 4.35912498 1.87740387 -0.01835289
Ni -0.60564927 0.13675211 -0.01648139
P -1.53163654 2.01520745 -0.01755234
P -1.02889153 -0.97038994 1.72140215
P -1.02940706 -0.97253556 -1.75286695
F -0.61154138 3.34890258 -0.01859977
F -2.50068682 2.46254847 -1.21713716
F -2.50015773 2.46408025 1.18189842
F 0.16468777 -1.86824851 2.34185798
F -1.45729738 -0.26157727 3.09836179
F -2.15356341 -2.11603915 1.74056002
F 0.16399449 -1.87106078 -2.37270125
F -2.15404256 -2.11823743 -1.770342
F -1.45830374 -0.26530369 -3.13048996

-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


