Please try this modified input that will converge in 18 iterations
echo
title "pentacene_b3lyp_6-31+gs"
start pentacene_b3lyp_6-31+gs
geometry noautoz
C 0.000000 0.000000 1.406683
C 0.000000 1.224532 0.727541
C 0.000000 2.463824 1.406276
C 0.000000 3.672444 0.726656
C 0.000000 4.934586 1.408386
C 0.000000 6.108003 0.715689
C 0.000000 0.000000 -1.406683
C 0.000000 1.224532 -0.727541
C 0.000000 2.463824 -1.406276
C 0.000000 3.672444 -0.726656
C 0.000000 4.934586 -1.408386
C 0.000000 6.108003 -0.715689
C 0.000000 -1.224532 -0.727541
C 0.000000 -2.463824 -1.406276
C 0.000000 -3.672444 -0.726656
C 0.000000 -4.934586 -1.408386
C 0.000000 -6.108003 -0.715689
C 0.000000 -1.224532 0.727541
C 0.000000 -2.463824 1.406276
C 0.000000 -3.672444 0.726656
C 0.000000 -4.934586 1.408386
C 0.000000 -6.108003 0.715689
H 0.000000 0.000000 2.492435
H 0.000000 2.464311 2.492092
H 0.000000 4.935578 2.493484
H 0.000000 7.053599 1.245772
H 0.000000 0.000000 -2.492435
H 0.000000 2.464311 -2.492092
H 0.000000 4.935578 -2.493484
H 0.000000 7.053599 -1.245772
H 0.000000 -2.464311 -2.492092
H 0.000000 -4.935578 -2.493484
H 0.000000 -7.053599 -1.245772
H 0.000000 -2.464311 2.492092
H 0.000000 -4.935578 2.493484
H 0.000000 -7.053599 1.245772
C 3.500000 0.000000 1.406683
C 3.500000 1.224532 0.727541
C 3.500000 2.463824 1.406276
C 3.500000 3.672444 0.726656
C 3.500000 4.934586 1.408386
C 3.500000 6.108003 0.715689
C 3.500000 0.000000 -1.406683
C 3.500000 1.224532 -0.727541
C 3.500000 2.463824 -1.406276
C 3.500000 3.672444 -0.726656
C 3.500000 4.934586 -1.408386
C 3.500000 6.108003 -0.715689
C 3.500000 -1.224532 -0.727541
C 3.500000 -2.463824 -1.406276
C 3.500000 -3.672444 -0.726656
C 3.500000 -4.934586 -1.408386
C 3.500000 -6.108003 -0.715689
C 3.500000 -1.224532 0.727541
C 3.500000 -2.463824 1.406276
C 3.500000 -3.672444 0.726656
C 3.500000 -4.934586 1.408386
C 3.500000 -6.108003 0.715689
H 3.500000 0.000000 2.492435
H 3.500000 2.464311 2.492092
H 3.500000 4.935578 2.493484
H 3.500000 7.053599 1.245772
H 3.500000 0.000000 -2.492435
H 3.500000 2.464311 -2.492092
H 3.500000 4.935578 -2.493484
H 3.500000 7.053599 -1.245772
H 3.500000 -2.464311 -2.492092
H 3.500000 -4.935578 -2.493484
H 3.500000 -7.053599 -1.245772
H 3.500000 -2.464311 2.492092
H 3.500000 -4.935578 2.493484
H 3.500000 -7.053599 1.245772
end
basis spherical
* library "6-31+g*"
end
dft
direct
# convergence diis 3
maxiter 1000
grid fine
xc b3lyp
vectors input atomic output dimer.movecs
smear
convergence ncydp 0 damp 45 dampon 1d99 dampoff 1d-4
end
set quickguess t
task dft energy
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