START Al2O3-cluster-Oi-char
memory stack 1024 mb heap 1024 mb global 2048 mb noverify
geometry units angstroms noautosym noautoz
Oi -0.54181487 0.29839834 -0.75904939
Al 1.67860004 -2.78406099 -4.59177338
Al -0.73053772 -1.39834221 -4.08081205
Al -0.69260258 1.34120656 -4.63579976
O -1.50898682 0.07937235 -3.24965966
O -1.70448434 -2.81435777 -3.24189191
O 0.94535977 -1.57982045 -3.27709540
Al -3.09225557 2.75173623 -4.15044640
O -4.06480402 1.36379827 -3.27906199
O -1.47040687 2.61116002 -3.28818540
Al 4.11404235 -1.35328138 -4.10573471
O 3.34441359 0.07730660 -3.25117194
O 3.08126635 -2.87607626 -3.27057047
Al 1.70340618 2.79958683 -4.07409194
O 0.65788363 1.33157610 -3.23975618
O -2.45510818 -1.64138119 3.26105601
Al -0.75297591 -1.43878828 2.46933539
Al -3.12568079 -0.06674761 4.07456758
O -1.45790552 -2.73063297 1.12406145
Al -3.10106857 2.69978794 2.48151217
O -3.85498578 1.46698360 1.07644279
Al 1.72036418 -2.79647592 4.53938018
O 0.21917644 -2.84870677 3.25960188
Al 1.68671176 -2.80111195 1.93139265
O 2.36173349 -1.57789030 3.24143550
Al 4.04533745 -1.40762328 2.49430429
Al 1.64905538 -0.06995469 4.05776967
O 3.33128451 -2.64886393 1.05557348
O 0.67923936 -1.44457355 1.12723895
Al -0.71989200 1.31752813 4.54171426
O -2.15406908 1.29692691 3.24613634
Al -0.72200392 1.30756438 1.88648935
O -0.02539914 0.03789549 3.26505489
O 0.03324760 2.55402799 3.22791277
Al 1.75286012 2.73827497 2.43616880
O 0.94483688 1.40565565 1.07335878
O -1.70246001 2.71185286 1.07930816
O -1.57464415 -0.25267349 1.20985843
O 2.55985794 1.23019627 3.22658798
O 3.36163362 -0.22871437 1.10413897
O -0.03318401 -2.90411406 -1.08124719
Al 1.60069620 -2.71468944 -1.90879153
Al -0.81313010 -1.45479369 -0.17523604
Al -3.19929322 -0.05728755 0.23089572
Al -3.15975312 0.03280109 -2.34860480
O -2.46378927 -1.31036477 -1.06265892
O -2.48936157 1.27636993 -1.12086974
Al -0.85511150 1.47236852 -2.01432929
Al -3.14049642 2.69388125 -0.22907709
Al 4.11917997 -1.41795112 -0.24263270
Al 1.75198298 -0.08541588 0.32666531
O 0.65111356 -0.49077004 -1.11484640
Al 1.73001593 0.00692263 -2.51860782
O 2.54579965 -1.39295480 -1.12456561
O 2.35622422 1.18832580 -1.08113260
Al 1.61530485 2.68963410 -0.21040870
O -0.11000537 2.83874464 -1.05337691
O -4.82111106 2.54889066 3.22319147
O 5.01159904 -2.79654835 3.33297901
O -4.78442105 2.88329265 -1.08892988
O 4.84252318 -3.11740797 -1.10408703
O -2.32551398 -4.19755699 -5.35108546
O -4.45507305 -3.02427607 -3.15809304
O -0.77388409 -5.48683000 -7.47388240
O -2.31804600 -4.54953169 7.35038399
O -0.17800924 -5.48283653 5.21474625
O -5.28098027 -1.54164458 -5.15712896
O -7.17270312 2.08710346 -2.07940995
O -3.23914747 -1.40112123 -7.79510956
O -4.67210236 0.12198012 7.63135512
O -6.23942936 0.08943219 -3.36856692
O -6.70591667 2.15203348 -5.77133153
O -4.52163631 3.85411455 -8.87215684
O -6.51237613 4.23543424 8.13010536
O 1.20099145 -4.97554134 -6.15318017
O 3.32912129 -5.70456243 -7.09059760
O -0.49235802 -3.42840881 -8.82003755
O 0.35440739 -5.02027710 7.94962393
O 2.71127677 -4.37716873 8.05010727
O 3.73643492 -5.37490806 5.36510660
O 0.62270635 -0.61940433 -7.77110211
O -1.98910582 -0.47101889 -7.74559318
O -1.27821706 -2.97579717 -7.59303157
O -2.27954873 -1.54908393 7.33124948
O 0.34262181 -2.33810922 7.59181335
O 0.20659692 -0.72884462 7.74093365
O -1.51071684 3.21449042 -7.75311533
O -4.01375205 4.17658952 -7.46400055
O -3.75605365 1.22003112 -7.48178884
O -3.73248557 3.44234164 7.77600428
O -2.39271937 1.58563594 7.60924849
O -3.26980383 2.27598593 8.66531007
O -5.53927438 5.50957413 -5.08830211
O -6.28815578 5.18009436 -3.80571162
O -6.49669115 4.48585487 -7.63614019
O -5.26002870 6.05156958 6.40550754
O -6.24132161 5.33857827 5.42636017
O 5.49462592 -5.29749642 -5.71283723
O 6.75144146 -4.44777976 -5.57616461
O 5.46955035 -4.42943000 -3.39831627
O 4.84943253 -3.33018296 -8.05733882
O 3.89068219 -5.34324490 8.35603050
O 5.67023658 -4.21854315 5.59034517
O 5.45631985 -1.96236629 -7.89678814
O 3.09561687 -0.10549168 -7.48954478
O 3.37616072 -3.03254573 -7.58836633
O 2.91830006 -1.01795012 7.78654573
O 4.86075230 -2.70258534 7.40114030
O 4.26346654 -0.22980031 7.84613294
O 2.15171252 4.13734201 -5.64061577
O 1.18298856 4.08383047 -2.78183789
O 2.87819754 2.42559186 -8.04299459
O 1.06084808 4.48509973 -6.78846240
O 0.48078278 0.95682425 -7.45752118
O 0.30483788 2.69524245 7.60996176
O 2.74563379 1.53903129 7.27353750
O 1.46572860 3.64268359 8.07289908
O 3.47460715 2.32812913 6.10318505
O -0.41902346 4.91874184 -4.24680558
O -2.85178398 5.31731639 -3.34147585
O -1.63071250 4.78596673 -7.82012646
O -0.43458284 5.08261442 8.16348467
O -1.46667544 5.21699920 5.44419919
O 7.70730814 -2.10186648 -5.52500994
O 7.81443369 -3.19621718 -3.13522587
O 6.98145361 -3.43493733 6.19714369
O 5.62723731 2.43004950 -4.35637515
O 5.58068883 1.37427887 -3.18940285
O 6.02903417 0.16479919 5.39296753
O -1.61877631 -5.40510491 1.38487901
O -4.76770830 -3.36613945 3.95672758
O -2.32664541 -4.11560854 3.30921865
O -4.71623059 -3.53734082 2.49409437
O -7.18520498 1.12239281 3.63536587
O -7.14979034 0.50713344 2.31023092
O -7.28840689 3.95420424 3.51168821
O -6.16051755 5.07107762 1.69212414
O 2.08440475 -5.27783072 1.19186649
O -5.13145367 5.30361301 2.67089880
O -0.88203424 5.89981370 0.09530961
O 7.54937637 -3.52301623 3.24049089
O 7.43467955 -1.88951085 3.28033529
O 7.79300602 -2.79891612 0.58669063
O 5.43424682 -4.30271525 1.29524380
O 4.38543841 2.74185810 3.42480918
O 5.47256524 1.57794788 0.66928096
O 0.18544525 5.28805187 2.96534789
O 3.08839354 3.58448124 3.62794600
O -2.29050413 -4.08781257 -1.08333331
O -0.28759396 -5.42137321 -1.18635766
O -6.64489696 4.75476237 -1.10769535
O -5.15911657 5.42651461 -1.07114628
O 3.50155195 -5.49120471 -1.24909599
O -0.07684880 5.41257702 -1.17253233
O 7.61355272 -4.33269524 -2.04482736
O 7.41713548 -1.90215291 -0.60856143
O 1.99785081 4.18272007 -1.47491356
O 4.87300887 2.44957774 -0.46169259
H -1.43778130 -6.21007027 -7.45633449
H -2.81247619 -3.75055984 7.67199132
H -5.71017226 -1.25717138 -4.23878366
H -2.72285402 -2.30444514 -7.91734292
H -5.07443237 -0.62997389 8.12357271
H -7.21584897 0.03229907 -3.23286798
H -7.66375380 1.95338798 -5.88792438
H -3.89970631 0.99584605 -8.42518426
H -7.06653146 3.52234336 8.51023462
H 1.32976367 -4.96302209 -3.36165427
H 2.26661083 -5.63329070 -6.90998219
H -0.63719382 -4.47050235 -8.58700178
H -0.05357222 -5.36394058 8.77604561
H 1.44689041 -4.88215682 8.01131908
H -7.46227200 4.60917288 -7.72226651
H -6.67446973 6.06531665 -3.57572296
H -5.53418485 4.18354398 -8.64965065
H -5.93174460 6.62800716 6.87082156
H 5.46908410 -5.09547070 -4.22486250
H 7.13130898 -4.31036790 -6.49047197
H 3.60513417 -6.14931096 -7.91974080
H 4.20289147 -4.98346525 9.23541396
H 3.23730669 0.76629158 -7.99127106
H 3.86602144 0.73461510 7.88386387
H 3.09952761 3.05661286 -8.75992153
H 0.80228341 4.47547607 8.39775650
H 0.35055056 5.53801444 -4.15516229
H -2.58054553 5.11033294 -4.35491941
H -2.69354547 4.87439755 -7.77546649
H -0.77817725 5.97048811 8.38733369
H 7.60767914 -1.19489828 -5.89337020
H 5.87340657 -2.80262532 7.27621775
H 6.48492860 2.11699004 -4.76180590
H 6.63858395 0.20482966 6.18832872
H -1.80569592 -6.29854169 1.01477004
H -2.14845816 -5.09429873 2.25722621
H -4.69777867 -1.15030740 1.78940115
H -7.77428895 3.12923335 3.76759415
H -7.44260895 4.27261016 2.57932117
H 2.19966561 -5.07240374 2.27787577
H -3.57187966 4.80666084 1.57242731
H -2.66456659 4.93502206 -1.19145463
H 6.06785653 -0.61105544 1.05822569
H 4.11904378 2.94451372 0.21529456
H 0.66261931 4.94127806 2.05668343
H 0.21254106 6.25983296 3.11130709
H 7.34673945 -5.12383872 -2.59434043
H 8.30439110 -1.52290913 -0.84551399
H 1.39528807 5.02657479 -1.14806732
H 5.52702735 0.48488273 -0.39153087
Al -0.72104726 -4.17495303 -6.24930332
Al -3.10194726 -2.80035303 -4.57450332
Al -0.72104726 -4.17495303 6.74619668
O -4.75374726 -0.16285303 -5.41190332
Al -3.10194726 -0.05105303 -6.24930332
Al -5.48284726 1.32354697 -4.57450332
O -3.83104726 -1.53745303 -3.24600332
Al -3.10194726 -0.05105303 6.74619668
O -3.83104726 -1.31385303 5.41769668
Al -5.48284726 4.07284697 -6.24930332
O -6.21194726 2.58634697 -3.24600332
Al -5.48284726 4.07284697 6.74619668
O -6.21194726 2.80994697 5.41769668
O 2.38895274 -4.28675303 -5.41190332
Al 4.04075274 -4.17495303 -6.24930332
O 0.93075274 -4.06315303 -3.24600332
Al 4.04075274 -4.17495303 6.74619668
O 0.73715274 -4.17495303 5.41769668
O -2.17924726 -1.42565303 -5.41190332
Al -0.72104726 -1.42565303 -6.74050332
O 0.00805274 -2.68845303 -5.41190332
O 0.00805274 -0.16285303 -5.41190332
Al 1.67975274 -0.06255303 -6.29520332
Al -0.72104726 -1.42565303 6.25509668
Al 1.65985274 -0.05105303 6.74619668
O 0.93075274 -1.31385303 5.41769668
O -1.64374726 -0.05105303 5.41769668
O -1.45014726 -2.91215303 5.41769668
O -4.56014726 2.69814697 -5.41190332
Al -3.10194726 2.69814697 -6.74050332
O -2.37284726 1.43534697 -5.41190332
O -2.37284726 3.96094697 -5.41190332
Al -0.72104726 4.07284697 -6.24930332
O -3.83104726 4.18464697 -3.24600332
Al -3.10194726 2.69814697 6.25509668
Al -0.72104726 4.07284697 6.74619668
O -1.43024726 2.79844697 5.37179668
O -4.02464726 4.07284697 5.41769668
O -3.83104726 1.21174697 5.41769668
Al 6.42175274 -2.80035303 -4.57450332
O 2.58265274 -1.42565303 -5.41190332
Al 4.04075274 -1.42565303 -6.74050332
O 4.76985274 -2.68845303 -5.41190332
O 4.76985274 -0.16285303 -5.41190332
Al 4.04075274 1.32354697 -4.57450332
O 5.69265274 -1.53745303 -3.24600332
Al 4.04075274 -1.42565303 6.25509668
O 5.69265274 -1.31385303 5.41769668
O 3.13795274 -0.06255303 5.39469668
O 3.31175274 -2.91215303 5.41769668
O 0.22165274 2.68664697 -5.45780332
Al 1.67975274 2.68664697 -6.78640332
O 2.40885274 1.42384697 -5.45780332
O 3.31175274 2.58634697 -3.24600332
Al 1.65985274 2.69814697 6.25509668
O 0.73715274 4.07284697 5.41769668
O 0.95065274 1.20024697 5.37179668
Al -0.72104726 -4.17495303 4.08909668
Al -3.10194726 -2.80035303 4.58029668
Al -3.10194726 -2.80035303 1.92319668
O -4.02464726 -1.42565303 1.08579668
Al -5.48284726 1.32354697 4.58029668
Al -5.48284726 1.32354697 1.92319668
O -4.75374726 0.06074697 3.25179668
Al -5.48284726 4.07284697 4.08909668
O -6.40564726 2.69814697 1.08579668
Al 4.04075274 -4.17495303 4.08909668
O 2.38895274 -4.06315303 3.25179668
O 0.93075274 -4.28675303 1.08579668
Al -0.72104726 4.07284697 4.08909668
O -2.37284726 4.18464697 3.25179668
O -3.83104726 3.96094697 1.08579668
Al 6.42175274 -2.80035303 4.58029668
Al 6.42175274 -2.80035303 1.92319668
O 5.49895274 -1.42565303 1.08579668
Al 4.04075274 1.32354697 4.58029668
Al 4.04075274 1.32354697 1.92319668
O 4.76985274 0.06074697 3.25179668
O 3.11805274 2.69814697 1.08579668
O 0.93075274 3.96094697 1.08579668
Al -3.10194726 -2.80035303 -1.91750332
Al -5.48284726 1.32354697 -1.91750332
Al -0.72104726 -4.17495303 0.24839668
Al -0.72104726 -4.17495303 -2.40860332
O -4.56014726 -0.05105303 -1.08010332
Al -5.48284726 4.07284697 0.24839668
Al -5.48284726 4.07284697 -2.40860332
Al 4.04075274 -4.17495303 0.24839668
O 2.58265274 -4.17495303 -1.08010332
Al 4.04075274 -4.17495303 -2.40860332
Al 6.42175274 -2.80035303 -1.91750332
Al 4.04075274 1.32354697 -1.91750332
Al -0.72104726 4.07284697 0.24839668
O -2.17924726 4.07284697 -1.08010332
Al -0.72104726 4.07284697 -2.40860332
O 4.96355274 -0.05105303 -1.08010332
END
BASIS "ao basis" PRINT
#BASIS SET: (3s) -> [2s]
H S
5.4471780 0.1562850
0.8245470 0.9046910
H S
0.1831920 1.0000000
#BASIS SET: (6s,3p) -> [3s,2p]
O S
322.0370000 0.0592394
48.4308000 0.3515000
10.4206000 0.7076580
O SP
7.4029400 -0.4044530 0.2445860
1.5762000 1.2215600 0.8539550
O SP
0.3736840 1.0000000 1.0000000
#BASIS SET: (6s,3p) -> [3s,2p]
Oi S
322.0370000 0.0592394
48.4308000 0.3515000
10.4206000 0.7076580
Oi SP
7.4029400 -0.4044530 0.2445860
1.5762000 1.2215600 0.8539550
Oi SP
0.3736840 1.0000000 1.0000000
#BASIS SET: (9s,6p) -> [4s,3p]
Al S
775.7370000 0.0668347
116.9520000 0.3890610
25.3326000 0.6694680
Al SP
29.4796000 -0.1079020 0.1175740
6.6331400 0.1462450 0.4611740
1.7267500 0.9237300 0.6055350
Al SP
0.9461600 -0.3203270 0.0519383
0.2025060 1.1841200 0.9726600
Al SP
0.0639088 1.0000000 1.0000000
END
set fock:replicated logical .false.
set geometry:actlist 1:158
DFT
set atomscf:z -1
set atomscf:list_z Oi
print "convergence"
direct
XC b3pw91
iterations 9999
convergence energy 1e-6
convergence damp 30
END
DRIVER
MAXITER 999
xyz Al2O3_Oi_cluster_char
EPREC 1e-6
END
task dft optimize
title "Optimized geometry"
dft
XC b3pw91
iterations 9999
end
task dft energy
