$molecule
0 1
Al -0.529574 -4.181336 -1.384309
N -0.073076 -2.767865 0.075718
C -0.761196 -2.313742 1.129777
C -0.315019 -1.214941 1.892321
C 0.873802 -0.587851 1.572987
C 1.653228 -1.071010 0.485349
C 2.895136 -0.525226 0.072865
C 3.522461 -1.057236 -1.041495
C 2.965872 -2.111001 -1.796134
C 1.748850 -2.680715 -1.432386
C 1.112769 -2.157072 -0.256785
O 1.118026 -3.659148 -2.079279
N -2.323378 -4.588121 -0.417524
C -2.632229 -5.475913 0.532655
C -3.960328 -5.656608 0.971245
C -4.974822 -4.905932 0.412767
C -4.683637 -3.953659 -0.599983
C -5.640273 -3.127463 -1.238728
C -5.215458 -2.241072 -2.214190
C -3.863210 -2.128685 -2.597118
C -2.881934 -2.919517 -2.000541
C -3.319698 -3.836065 -0.985325
O -1.582240 -2.893323 -2.279999
N 0.383090 -5.657024 -0.255203
C 1.025412 -5.605910 0.915829
C 1.653422 -6.745325 1.460882
C 1.608870 -7.945408 0.779527
C 0.938607 -8.034604 -0.469852
C 0.827477 -9.206390 -1.256208
C 0.148406 -9.141909 -2.462828
C -0.435237 -7.953179 -2.942249
C -0.352984 -6.771590 -2.208402
C 0.339549 -6.837642 -0.951770
O -0.854005 -5.593847 -2.562460
H 1.274407 -10.130900 -0.911812
H 2.166277 -6.660891 2.409789
H 3.474267 -2.488819 -2.672994
H 3.330607 0.293592 0.631721
H -0.935448 -0.846732 2.698050
H -1.693629 -2.808870 1.361985
H -5.945151 -1.610327 -2.709834
H -6.001058 -5.035795 0.738360
H -1.821995 -6.055002 0.951430
H 1.188419 0.304604 2.106470
H 4.475269 -0.645247 -1.356675
H 1.046634 -4.653779 1.426565
H 2.087556 -8.828894 1.187713
H 0.064571 -10.037324 -3.068981
H -0.947989 -7.937914 -3.894219
H -4.165839 -6.388057 1.741453
H -6.684850 -3.200408 -0.962293
H -3.571679 -1.436681 -3.375999
Al 0.529574 4.181336 1.384309
N 0.073076 2.767865 -0.075718
C 0.761196 2.313742 -1.129777
C 0.315019 1.214941 -1.892321
C -0.873802 0.587851 -1.572987
C -1.653228 1.071010 -0.485349
C -2.895136 0.525226 -0.072865
C -3.522461 1.057236 1.041495
C -2.965872 2.111001 1.796134
C -1.748850 2.680715 1.432386
C -1.112769 2.157072 0.256785
O -1.118026 3.659148 2.079279
N 2.323378 4.588121 0.417524
C 2.632229 5.475913 -0.532655
C 3.960328 5.656608 -0.971245
C 4.974822 4.905932 -0.412767
C 4.683637 3.953659 0.599983
C 5.640273 3.127463 1.238728
C 5.215458 2.241072 2.214190
C 3.863210 2.128685 2.597118
C 2.881934 2.919517 2.000541
C 3.319698 3.836065 0.985325
O 1.582240 2.893323 2.279999
N -0.383090 5.657024 0.255203
C -1.025412 5.605910 -0.915829
C -1.653422 6.745325 -1.460882
C -1.608870 7.945408 -0.779527
C -0.938607 8.034604 0.469852
C -0.827477 9.206390 1.256208
C -0.148406 9.141909 2.462828
C 0.435237 7.953179 2.942249
C 0.352984 6.771590 2.208402
C -0.339549 6.837642 0.951770
O 0.854005 5.593847 2.562460
H -1.274407 10.130900 0.911812
H -2.166277 6.660891 -2.409789
H -3.474267 2.488819 2.672994
H -3.330607 -0.293592 -0.631721
H 0.935448 0.846732 -2.698050
H 1.693629 2.808870 -1.361985
H 5.945151 1.610327 2.709834
H 6.001058 5.035795 -0.738360
H 1.821995 6.055002 -0.951430
H -1.188419 -0.304604 -2.106470
H -4.475269 0.645247 1.356675
H -1.046634 4.653779 -1.426565
H -2.087556 8.828894 -1.187713
H -0.064571 10.037324 3.068981
H 0.947989 7.937914 3.894219
H 4.165839 6.388057 -1.741453
H 6.684850 3.200408 0.962293
H 3.571679 1.436681 3.375999
$end

$rem
JOBTYPE         SP
EXCHANGE        B3LYP
BASIS           3-21G
SCF_PRINT       TRUE
CDFT            TRUE
SYMMETRY        FALSE
SCF_MAX_CYCLES  =500
CDFT_THRESH     5
CDFT_PREDIIS    true
CDFT_BECKE_POP TRUE
$end

$cdft
2.
-1. 1 52
1. 53 104
-2.
-1. 1 52 s
1. 53 104 s
$end


