%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:

-1 1
C 1.31954682 0.05501351 -0.00046991
C 2.07279235 -1.14212142 -0.00027548
C 3.46922034 -1.16718872 -0.00056823
C 4.18746952 0.03354241 -0.00101174
C 3.49113645 1.24514242 -0.00116072
C 2.08411076 1.23628718 -0.00091624
H 1.54933932 -2.09613409 0.00001125
H 4.01854597 -2.10649498 -0.00046905
O 5.56981855 -0.08308182 -0.00128293
H 4.01438449 2.19735255 -0.0015031
H 1.58355545 2.20129023 -0.00106773
C 6.32965564 1.1073531 -0.00186175
H 6.13184924 1.71782106 0.89257844
H 7.37903073 0.79852254 -0.00205892
H 6.13134098 1.71726882 -0.89656501
Ni -0.69390593 0.02256761 -0.00012193
P -1.54487872 1.90732447 0.00009138
P -1.1081342 -1.0077351 1.75785195
P -1.10848649 -1.00753503 -1.75813546
F -0.64396669 3.26830801 -0.00003682
F -2.51784337 2.41069324 -1.20471664
F -2.51734906 2.41061341 1.20532931
F -0.30395944 -2.38245916 2.06933903
F -0.78693432 -0.30761855 3.18486955
F -2.55866309 -1.59731438 2.22094949
F -0.30389635 -2.38187114 -2.07024186
F -2.55896633 -1.59761454 -2.22075689
F -0.78814324 -0.3069617 -3.18511311

-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


