XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Al	3.735728 2.590200 -1.108331
Al	1.564145 1.829361 1.404888
Al	-4.549238 -0.881172 1.126847
Al	-1.492197 0.542339 1.283784
O	3.230708 2.194572 2.312948
O	-6.143511 -1.420299 0.041980
O	4.822877 -3.918360 0.099715
O	-7.379184 5.325115 -2.247286
O	3.844094 -5.772207 1.704671
O	0.666257 2.257901 3.006455
O	-3.573381 -1.669076 -0.266230
O	2.543792 1.471995 -0.139577
O	-5.753879 -0.378041 2.531209
H	-6.296151 0.419333 2.590729
O	0.919129 -3.652280 -5.616646
O	1.228121 3.632626 0.729121
O	-4.452339 -2.559262 1.983218
O	-0.013008 1.314693 0.531329
O	-3.051353 -0.235277 2.028700
O	3.009289 1.887708 -2.728025
O	-2.017217 8.440706 -2.709934
O	-1.367929 -7.541222 5.409880
O	-4.766048 0.810521 0.206804
O	1.792329 -0.115215 1.885629
O	1.048495 5.509487 7.803741
O	-2.889195 -6.017081 -3.797927
O	2.967593 -3.642705 -6.677404
O	2.519752 4.046976 -1.100355
O	-5.411574 -2.326593 4.022023
O	-2.656272 1.691111 0.298896
O	-0.387932 -0.683556 2.258359
O	-1.160490 5.358227 8.445853
O	-1.147246 -5.425708 -5.161314
O	-5.788776 6.961453 -2.503694
O	2.101375 -6.814802 2.731836
O	-1.530325 1.716853 2.807468
O	-1.511338 -0.741494 -0.167241
N	-3.375225 4.002207 -0.763163
N	0.155371 -3.270159 2.535598
N	-1.835824 3.836470 6.340322
N	-0.770524 -3.080788 -3.424988
H	-2.371685 3.986155 -0.521325
H	-0.842735 -3.068605 2.660108
H	-2.601674 4.040749 6.966577
H	-0.018368 -2.996663 -4.129509
N	-3.890293 5.113384 -1.314756
N	0.563643 -4.547968 2.599341
N	-2.028148 3.083481 5.239624
N	-0.861176 -2.118894 -2.497426
N	1.410735 -1.577005 -4.194958
N	-0.798908 5.155524 -0.724890
N	-2.486446 -4.163109 3.162952
N	1.884914 -0.489234 -3.558580
N	-1.320194 6.225880 -1.368405
N	-1.956939 -5.233685 3.791144
H	1.277761 0.005914 -2.898969
H	-2.343526 6.283320 -1.472404
H	-0.995149 -5.501123 3.547743
C	6.017711 1.084295 3.305341
C	-4.784161 -1.176253 -2.867321
C	5.165141 -1.518812 -1.429953
H	5.628803 1.248450 4.296055
H	-4.340624 -0.263695 -2.491757
H	4.654709 -1.229891 -0.527995
C	4.348511 2.327407 1.685910
C	-6.556643 -1.822092 -1.052340
C	5.483267 -4.066805 -1.077735
C	-3.893237 1.748982 -0.002571
C	0.868654 -0.966331 2.115693
C	-0.092848 5.088730 7.600510
C	-1.853929 -5.192784 -4.166029
C	2.180173 -3.134247 -5.875065
C	1.485942 4.258719 -0.350243
C	-4.596403 -2.913927 3.225611
C	-6.093279 5.824053 -2.130879
C	2.703317 -5.713512 2.207753
C	-0.552108 2.289572 3.409943
C	-2.343112 -1.587437 -0.639874
C	-5.513895 3.514840 -1.094551
C	2.319263 -3.169472 2.049816
C	0.169983 3.745372 5.399213
C	-2.491629 -3.691225 -2.152221
H	-6.471147 3.023542 -1.135641
H	3.305690 -2.832633 1.771523
H	1.215093 3.857761 5.160895
H	-3.321688 -4.225051 -1.720828
C	2.394306 -1.941215 -5.054741
C	0.550625 5.290409 -0.846856
C	-3.733256 -4.014623 3.694546
C	3.142808 -0.136366 -3.987876
C	-0.348528 7.038260 -1.890515
C	-2.822911 -5.773848 4.708451
C	-5.205480 4.827828 -1.526096
C	1.892776 -4.501375 2.292066
C	-0.797890 3.024732 4.656712
C	-1.917360 -2.477358 -1.716452
C	-4.309360 3.011416 -0.609556
C	1.173409 -2.398836 2.229376
C	-0.529912 4.261587 6.483525
C	-1.726798 -4.058334 -3.261142
O	-7.854001 -2.246522 -1.108032
O	4.969215 1.209420 -1.285126
O	4.473784 3.019337 0.602623
O	5.043446 3.662251 -2.060161
O	-2.705950 -0.460460 -4.923067
O	5.909507 -5.146441 -1.525217
O	7.684804 -0.238950 5.159611
C	3.869604 1.081394 -3.478233
C	-0.654237 8.255275 -2.637646
C	-2.450461 -6.944700 5.495909
C	7.168649 0.337319 2.946579
C	5.524605 1.562396 2.097817
C	-5.790195 -1.944003 -2.293514
C	-4.430440 -1.876182 -4.052786
C	5.612464 -2.786777 -1.774195
C	5.557303 -0.685226 -2.501596
C	3.501623 -1.065395 -4.964439
C	0.877873 6.453315 -1.579779
C	-3.981321 -4.995741 4.680148
C	5.206342 0.768905 -2.572394
H	4.937592 4.559529 -2.400863
C	-3.342957 -1.526020 -4.977575
C	8.087765 -0.372777 3.835702
O	4.398740 1.783065 -4.646051
O	0.171240 9.021216 -3.146869
O	-3.452245 -7.317625 6.359364
N	7.353390 0.321678 1.592346
N	6.360486 1.082603 1.106543
N	-5.993613 -3.023562 -3.150413
N	-5.161244 -3.010248 -4.208805
N	6.237597 -2.660015 -2.991471
N	6.215858 -1.380521 -3.458754
H	4.432857 -1.115525 -5.502879
H	1.859130 6.812021 -1.841280
H	-4.868217 -5.126199 5.277407
O	6.296248 1.605204 -3.094256
O	-3.063060 -2.500118 -5.881466
O	9.095031 -1.018613 3.528306
H	6.151886 1.144160 0.091350
H	-6.560089 -3.847484 -2.998545
H	6.684949 -3.394206 -3.520888
H	-2.286488 -2.268894 -6.436019
H	-2.973239 -6.766545 -4.424093
H	0.712013 -4.519498 -6.021999
H	-7.971301 5.993880 -2.650528
H	-2.261445 9.242927 -3.215011
H	-0.884251 5.914029 9.203419
H	8.307523 -0.715499 5.747038
H	-3.188298 -8.099735 6.887924
H	2.670930 -7.608589 2.643695
H	4.634195 -4.747521 0.625497
H	-8.229826 -2.302302 -2.009860
H	-5.833369 -1.103676 3.289128
H	3.656766 2.050873 -5.221071
H	6.307996 1.554135 -4.073128
H	-3.098723 -0.085238 2.986715
H	0.083002 1.419528 -0.456693
H	2.563432 0.548954 -0.433350
H	5.733676 3.077945 -2.511988
H	-1.611241 0.465576 -2.068060
H	-2.355729 0.556217 -3.492539
O	-2.311625 0.916361 -2.578290
H	-0.245973 2.015526 -2.644792
H	1.402455 1.868404 -2.411648
O	0.468053 1.599997 -2.128452
 
