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betacarotene.nw
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betacarotene.nw
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start carot_ground_small
echo
memory stack 1000 mb heap 100 mb global 1650 mb noverify
geometry units angstrom
C -0.49472543 12.65908582 -0.77943278
C 0.49472543 -12.65908582 0.77943278
C 0.52183062 13.68428303 -1.31904962
C -0.52183062 -13.68428303 1.31904962
C 1.48726216 14.18070117 -0.25380153
C -1.48726216 -14.18070117 0.25380153
C 2.27767078 13.00716997 0.31160269
C -2.27767078 -13.00716997 -0.31160269
C 1.44510829 11.77887082 0.60440663
C -1.44510829 -11.77887082 -0.60440663
C 0.20674339 11.59720847 0.09753253
C -0.20674339 -11.59720847 -0.09753253
C -0.60898626 10.40290908 0.36697606
C 0.60898626 -10.40290908 -0.36697606
C -0.21757403 9.11806561 0.26763341
C 0.21757403 -9.11806561 -0.26763341
C -1.03748074 7.94689407 0.50841609
C 1.03748074 -7.94689407 -0.50841609
C -0.47903929 6.71912833 0.31685933
C 0.47903929 -6.71912833 -0.31685933
C -1.08545657 5.43410330 0.48090632
C 1.08545657 -5.43410330 -0.48090632
C -0.42733775 4.26869550 0.24892140
C 0.42733775 -4.26869550 -0.24892140
C -0.95958224 2.93943819 0.38289709
C 0.95958224 -2.93943819 -0.38289709
C -0.14209619 1.88073516 0.09739641
C 0.14209619 -1.88073516 -0.09739641
C -0.44639996 0.49089918 0.15424391
C 0.44639996 -0.49089918 -0.15424391
C -1.58034733 13.38437010 0.04556613
C 1.58034733 -13.38437010 -0.04556613
C -1.16794215 11.99427416 -1.99624657
C 1.16794215 -11.99427416 1.99624657
C 2.14200959 10.80627284 1.52033149
C -2.14200959 -10.80627284 -1.52033149
C -2.46034200 8.14574362 0.95326688
C 2.46034200 -8.14574362 -0.95326688
C -2.38816798 2.77792744 0.82835988
C 2.38816798 -2.77792744 -0.82835988
H -0.02267881 14.51721889 -1.77126771
H 1.09758809 13.21602678 -2.12353957
H 0.02267881 -14.51721889 1.77126771
H -1.09758809 -13.21602678 2.12353957
H 0.93879858 14.67599624 0.55082424
H 2.16610494 14.92802598 -0.66995319
H -0.93879858 -14.67599624 -0.55082424
H -2.16610494 -14.92802598 0.66995319
H 2.79800971 13.30732685 1.22548141
H 3.07358230 12.72411557 -0.39026171
H -2.79800971 -13.30732685 -1.22548141
H -3.07358230 -12.72411557 0.39026171
H -1.64903842 10.59600411 0.60663929
H 1.64903842 -10.59600411 -0.60663929
H 0.80035711 8.91213660 -0.04424067
H -0.80035711 -8.91213660 0.04424067
H 0.55837034 6.70321125 -0.00556223
H -0.55837034 -6.70321125 0.00556223
H -2.11779534 5.39296634 0.80198147
H 2.11779534 -5.39296634 -0.80198147
H 0.60785352 4.33118086 -0.07432483
H -0.60785352 -4.33118086 0.07432483
H 0.87018819 2.12237887 -0.21443065
H -0.87018819 -2.12237887 0.21443065
H -1.44164739 0.18748811 0.45834443
H 1.44164739 -0.18748811 -0.45834443
H -2.11131450 14.10504358 -0.58043449
H -1.15178422 13.91969711 0.89223574
H -2.32079220 12.68753038 0.43903379
H 1.15178422 -13.91969711 -0.89223574
H 2.11131450 -14.10504358 0.58043449
H 2.32079220 -12.68753038 -0.43903379
H -0.44649154 11.41568234 -2.57484021
H -1.59175257 12.75891558 -2.65098810
H -1.97405440 11.32180249 -1.70501282
H 1.97405440 -11.32180249 1.70501282
H 1.59175257 -12.75891558 2.65098810
H 0.44649154 -11.41568234 2.57484021
H 1.47621560 10.04999815 1.92458179
H 2.60191738 11.34410209 2.35346193
H 2.95760151 10.29019936 1.00285128
H -2.60191738 -11.34410209 -2.35346193
H -1.47621560 -10.04999815 -1.92458179
H -2.95760151 -10.29019936 -1.00285128
H -2.98042708 7.20705123 1.11954480
H -3.02607440 8.71068800 0.20827905
H -2.50079199 8.71864188 1.88258950
H 3.02607440 -8.71068800 -0.20827905
H 2.98042708 -7.20705123 -1.11954480
H 2.50079199 -8.71864188 -1.88258950
H -3.07024495 3.27146071 0.13213729
H -2.54389683 3.23797695 1.80689120
H -2.68713449 1.73668840 0.90165500
H 2.68713449 -1.73668840 -0.90165500
H 2.54389683 -3.23797695 -1.80689120
H 3.07024495 -3.27146071 -0.13213729
end
basis spherical
* library 6-31g
end
scf
thresh 1.0e-8
tol2e 1.0e-12
singlet
rhf
maxiter 200
end
tce
freeze core 40
tilesize 24
diis 0
thresh 1.0d-5
maxiter 100
bwccsd
targetsym ag
end
mrccdata
improvetiling
subgroups 1200
#subgroups 1600#for 48k
bwcorr
root 1
cas 4 4
end
set tce:icrun t
task tce energy