%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:

3 1
P -1.56846818 0.01434092 0.006008
C -2.27768762 -1.67110099 0.14467547
C -2.3189295 0.98337011 1.36828693
C -2.23339449 0.72082484 -1.54980473
H -2.0640 -2.12299163 1.11841051
H -1.93861148 -2.33847176 -0.6548632
H -3.3687294 -1.58530015 0.05662592
H -3.40717964 0.9850698 1.22007415
H -1.98665052 2.02706767 1.36401575
H -2.12734119 0.52659767 2.34576124
H -3.32204013 0.57833736 -1.5492724
H -1.8357542 0.21795605 -2.43762213
H -2.04617131 1.79747996 -1.6177101
Co 0.80412563 -0.00252696 0.00821978
N 0.80643196 -1.71409489 1.10414258
N 2.94710428 -0.0074223 -0.09229447
N 0.80488237 1.73564615 -1.04663136
N 0.96055018 1.05255268 1.7380845
N 0.81548597 -1.10950243 -1.70218793
H 0.38073095 -2.52005055 0.63477563
H 1.74597364 -2.03219508 1.36678677
H 0.303792 -1.64234819 1.99503063
H 3.31581909 0.09869179 -1.04409238
H 3.3963408 0.74820987 0.43694408
H 3.40676444 -0.85687911 0.25343648
H 0.30423648 2.50788996 -0.59370025
H 1.74918678 2.10237304 -1.21285575
H 0.38045049 1.67358354 -1.97774974
H 0.09065266 1.18624091 2.26257798
H 1.60420549 0.6108696 2.40462923
H 1.33473579 2.00003362 1.6136601
H -0.04054288 -1.62770661 -1.92424046
H 1.0148938 -0.56954093 -2.55147738
H 1.54995577 -1.82641095 -1.67912544

-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


