%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
O 1.49390288 0.21287588 -0.18817011
C 2.23170744 1.13987799 0.52264601
C 3.48997653 0.67012251 0.71494434
C 3.54929613 -0.62695806 0.09211218
C 2.32325112 -0.86294041 -0.43871126
H 1.70882797 2.04576026 0.7851242
H 4.2884929 1.18186874 1.23407998
H 4.40135692 -1.29100916 0.04739803
H 1.87782917 -1.67161288 -0.99581657
Ni -0.69628935 0.07361874 -0.09169095
P -1.39201 2.05099292 -0.19812225
P -0.93719809 -0.82998165 1.80099352
P -1.2572479 -1.14719446 -1.70348469
F -0.38230454 3.26591571 0.1268057
F -1.99544684 2.65710168 -1.55270012
F -2.58468412 2.50920416 0.76629453
F 0.36532336 -1.39955838 2.54617724
F -1.53692239 -0.00577573 3.03876184
F -1.86536238 -2.12435345 1.96724122
F -0.14050378 -2.05655113 -2.42985369
F -2.34480561 -2.29921501 -1.47499464
F -1.90440633 -0.53344706 -3.0342482

-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


