%nproc=4
%mem=6400mb
#p p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1, 1
 5           0       -0.001558   -1.383168    0.000239
 8           0        1.142548   -0.547664    0.030705
 6           0        0.767174    0.857984   -0.034409
 6           0       -0.765631    0.859271    0.034440
 8           0       -1.143319   -0.545708   -0.030977
 1           0        1.235364    1.391126    0.804460
 1           0        1.147916    1.286616   -0.973406
 1           0       -1.233205    1.393519   -0.804038
 1           0       -1.145380    1.288023    0.973783

-H -C -N -O -P -B -S -Al -Cl -F 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 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 0
sdd





