This is the input file I would use
start Si_2x2x2_pc3_QC_scratch
title "Si 2x2x2 QC scratch in def2-SVP basis set plus CD fitting"
memory heap 200 mb stack 2500 mb global 500 mb
geometry units au
Si -10.26 -10.26 -10.26
Si 0 -10.26 -10.26
Si 10.26 -10.26 -10.26
Si -5.13 -5.13 -10.26
Si 5.13 -5.13 -10.26
Si -10.26 0 -10.26
Si 0 0 -10.26
Si 10.26 0 -10.26
Si -5.13 5.13 -10.26
Si 5.13 5.13 -10.26
Si -10.26 10.26 -10.26
Si 0 10.26 -10.26
Si 10.26 10.26 -10.26
Si -5.13 -10.26 -5.13
Si 5.13 -10.26 -5.13
Si -10.26 -5.13 -5.13
Si 0 -5.13 -5.13
Si 10.26 -5.13 -5.13
Si -5.13 0 -5.13
Si 5.13 0 -5.13
Si -10.26 5.13 -5.13
Si 0 5.13 -5.13
Si 10.26 5.13 -5.13
Si -5.13 10.26 -5.13
Si 5.13 10.26 -5.13
Si -10.26 -10.26 0
Si 0 -10.26 0
Si 10.26 -10.26 0
Si -5.13 -5.13 0
Si 5.13 -5.13 0
Si -10.26 0 0
Si 0 0 0
Si 10.26 0 0
Si -5.13 5.13 0
Si 5.13 5.13 0
Si -10.26 10.26 0
Si 0 10.26 0
Si 10.26 10.26 0
Si -5.13 -10.26 5.13
Si 5.13 -10.26 5.13
Si -10.26 -5.13 5.13
Si 0 -5.13 5.13
Si 10.26 -5.13 5.13
Si -5.13 0 5.13
Si 5.13 0 5.13
Si -10.26 5.13 5.13
Si 0 5.13 5.13
Si 10.26 5.13 5.13
Si -5.13 10.26 5.13
Si 5.13 10.26 5.13
Si -10.26 -10.26 10.26
Si 0 -10.26 10.26
Si 10.26 -10.26 10.26
Si -5.13 -5.13 10.26
Si 5.13 -5.13 10.26
Si -10.26 0 10.26
Si 0 0 10.26
Si 10.26 0 10.26
Si -5.13 5.13 10.26
Si 5.13 5.13 10.26
Si -10.26 10.26 10.26
Si 0 10.26 10.26
Si 10.26 10.26 10.26
Si -2.565 -2.565 -2.565
Si -2.565 -2.565 7.695
Si -2.565 7.695 -2.565
Si -2.565 7.695 7.695
Si 7.695 -2.565 -2.565
Si 7.695 -2.565 7.695
Si 7.695 7.695 -2.565
Si 7.695 7.695 7.695
Si -2.565 -7.695 -7.695
Si -2.565 -7.695 2.565
Si -2.565 2.565 -7.695
Si -2.565 2.565 2.565
Si 7.695 -7.695 -7.695
Si 7.695 -7.695 2.565
Si 7.695 2.565 -7.695
Si 7.695 2.565 2.565
Si -7.695 -2.565 -7.695
Si -7.695 -2.565 2.565
Si -7.695 7.695 -7.695
Si -7.695 7.695 2.565
Si 2.565 -2.565 -7.695
Si 2.565 -2.565 2.565
Si 2.565 7.695 -7.695
Si 2.565 7.695 2.565
Si -7.695 -7.695 -2.565
Si -7.695 -7.695 7.695
Si -7.695 2.565 -2.565
Si -7.695 2.565 7.695
Si 2.565 -7.695 -2.565
Si 2.565 -7.695 7.695
Si 2.565 2.565 -2.565
Si 2.565 2.565 7.695
end
basis "ao basis" spherical
si s
6903.7118686 .13373962995E-02
1038.4346419 .99966546241E-02
235.87581480 .44910165101E-01
66.069385169 .11463638540
20.247945761 .10280063858
si s
34.353481730 .70837285010E-01
3.6370788192 -.43028836252
1.4002048599 -.41382774969
si s
.20484414805 1.0000000000
si s
.77994095468E-01 1.0000000000
si p
179.83907373 .61916656462E-02
41.907258846 .43399431982E-01
12.955294367 .15632019351
4.4383267393 .29419996982
1.5462247904 .23536823814
si p
.35607612302 1.0000000000
si p
.10008513762 1.0000000000
si d
.35 1.00
end
basis "cd basis" spherical
si s
2611.044276 .156488355D+01
778.106954 .401170927D+01
251.334549 .991872011D+01
87.771603 .769589454D+01
33.016055 -.835052158D+00
13.308963 .174225093D+01
5.711106 .475683271D+01
2.587334 .124764169D+01
si s
1.225272 -.325623881D+00
si s
0.599657 .179143159D+00
si s
0.299487 .246192137D+00
si s
0.150601 .945013211D-01
si p
24.3711952298 -.217774840D-01
8.26542473880 .892323208D-01
3.05158086348 -.838732069D-01
1.20276272772 .807108195D-01
si p
0.49409266983 1.00
si p
.205871945766 1.00
si d
16.833774 -.275863682D-01
5.060871 .939371388D-03
1.676395 .146972176D-01
0.591428 -.477365785D-01
si d
0.213280 -.255468896D-01
si f
.63926940639 1.00
si g
0.70000000000 1.00
end
dft
xc slater 1.0 perdew81 1.0
iterations 100
# direct
noio
smear
convergence damp 45 ncydp 0 dampon 1d99 dampoff 1d-3
mult 1
end
set quikcguess t
task dft energy
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