下面是我的输入文件：
#Generated by Multiwfn
&GLOBAL
PROJECT 1
PRINT_LEVEL LOW
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&CELL
A 20.71349900 0.00000000 0.00000000
B 2.86552715 28.11635966 0.00000000
C 0.00000000 0.00000000 47.75609200
PERIODIC XYZ #Direction of applied PBC (geometry aspect)
&END CELL
&COORD
O 19.73617065 15.81545231 8.99247212
O 18.30340707 1.75727248 8.99247212
O 7.94665757 1.75727248 8.99247212
O 9.37942115 15.81545231 8.99247212
O 4.91742818 22.84454223 8.99294968
O 14.55758876 15.81545231 8.99294968
O 2.76807569 1.75727248 8.99294968
O 13.12482519 1.75727248 8.99294968
O 15.27417768 22.84454223 8.99294968
O 10.09580293 22.84454223 8.99294968
O 20.45255243 22.84454223 8.99294968
O 3.48466461 8.78636240 8.99294968
O 4.20083926 15.81545231 8.99294968
O 19.01978886 8.78636240 8.99294968
O 8.66303936 8.78636240 8.99294968
O 13.84141411 8.78636240 8.99294968
O 2.59834268 18.27366564 9.23793844
O 12.95509218 18.27366564 9.23793844
O 20.62473586 6.32983605 9.23793844
O 10.26798636 6.32983605 9.23793844
O 1.16557910 4.21548580 9.23793844
O 11.52232860 4.21548580 9.23793844
O 11.70074993 20.38801588 9.23793844
O 22.05749943 20.38801588 9.23793844
O 7.77562444 18.27310331 9.23984868
O 6.34286087 4.21492348 9.23984868
O 16.69961037 4.21492348 9.23984868
O 6.52122488 20.38689123 9.23984868
O 15.44521081 6.32871140 9.23984868
O 12.41598142 27.41598115 9.23984868
O 18.13237394 18.27310331 9.23984868
O 5.08846131 6.32871140 9.23984868
O 22.77273092 27.41598115 9.23984868
O 10.98321785 13.35780131 9.23984868
O 21.33996735 13.35780131 9.23984868
O 16.87797438 20.38689123 9.23984868
O 13.67038098 25.30219323 9.24032624
O 18.84875573 25.30219323 9.24032624
O 7.05924266 11.24401339 9.24032624
O 16.16159260 13.35780131 9.24032624
O 12.23761741 11.24401339 9.24032624
O 1.88086791 11.24401339 9.24032624
O 5.80484310 13.35780131 9.24032624
O 3.31363148 25.30219323 9.24032624
O 8.49200623 25.30219323 9.24032624
O 17.41599216 11.24401339 9.24032624
O 17.59435617 27.41598115 9.24032624
O 7.23760667 27.41598115 9.24032624
Al 1.49775102 2.55633942 9.87739251
Al 21.00634548 15.01694770 9.87739251
Al 9.21683241 0.95876786 9.87739251
Al 19.57358191 0.95876786 9.87739251
Al 9.93344999 7.98813894 9.87739251
Al 11.36621356 22.04631878 9.87739251
Al 21.72296306 22.04631878 9.87739251
Al 20.29019949 7.98813894 9.87739251
Al 10.64959598 15.01694770 9.87739251
Al 13.28726410 16.61451925 9.87739251
Al 17.03323223 2.55577709 9.87739251
Al 2.93051460 16.61451925 9.87739251
Al 18.46599581 16.61395693 9.87739251
Al 8.10924631 16.61395693 9.87739251
Al 11.85450052 2.55633942 9.87739251
Al 6.67648273 2.55577709 9.87739251
Al 14.00423863 23.64332801 9.87787007
Al 4.75483945 7.98785778 9.87787007
Al 15.11158895 7.98785778 9.87787007
Al 15.82776360 15.01694770 9.87787007
Al 5.47101410 15.01694770 9.87787007
Al 3.64748913 23.64332801 9.87787007
Al 19.18237759 23.64304684 9.87787007
Al 4.03825053 0.95876786 9.87787007
Al 2.21472556 9.58514817 9.87787007
Al 7.39286452 9.58486701 9.87787007
Al 8.82562809 23.64304684 9.87787007
Al 17.74961402 9.58486701 9.87787007
Al 14.39500003 0.95876786 9.87787007
Al 12.57147506 9.58514817 9.87787007
Al 16.54435252 22.04603761 9.87787007
Al 6.18760302 22.04603761 9.87787007
Al 11.29431200 18.67432376 9.97147201
Al 20.21829792 4.61614393 9.97147201
Al 21.65106150 18.67432376 9.97147201
Al 9.86154842 4.61614393 9.97147201
Al 10.57781559 11.64410919 9.97815786
Al 20.93456509 11.64410919 9.97815786
Al 15.75619034 11.64410919 9.97815786
Al 5.39944084 11.64410919 9.97815786
Al 6.74829178 5.92889676 9.97815786
Al 8.18105536 19.98707659 9.97815786
Al 7.46467357 12.95798668 9.97815786
Al 2.28629882 12.95798668 9.97815786
Al 18.53780486 19.98707659 9.97815786
Al 12.64304832 12.95798668 9.97815786
Al 17.82142307 12.95798668 9.97815786
Al 3.00309488 19.98707659 9.97815786
Al 1.57033130 5.92889676 9.97815786
Al 13.35984438 19.98707659 9.97815786
Al 11.92708080 5.92889676 9.97815786
Al 12.01057916 25.70228902 9.97815786
Al 6.11600111 18.67291794 9.97815786
Al 16.47275061 18.67291794 9.97815786
Al 14.07581189 27.01616651 9.97815786
Al 8.89743714 27.01616651 9.97815786
Al 4.68323753 4.61473811 9.97815786
Al 15.03998703 4.61473811 9.97815786
Al 19.25418664 27.01616651 9.97815786
Al 3.71906239 27.01616651 9.97815786
Al 6.83220441 25.70228902 9.97815786
Al 17.18895391 25.70228902 9.97815786
Al 22.36732866 25.70228902 9.97815786
Al 17.10504128 5.92889676 9.97815786
O 20.21881795 2.81444760 10.51827926
O 9.86206845 2.81444760 10.51827926
O 21.65158152 16.87262743 10.51827926
O 11.29483202 16.87262743 10.51827926
O 6.74812872 7.73003076 10.52066707
O 8.18089229 21.78821059 10.52066707
O 18.53784892 21.78821059 10.52066707
O 7.46492477 14.75912068 10.52066707
O 13.35947417 21.78821059 10.52066707
O 12.01053510 23.90115502 10.52066707
O 4.68298633 2.81360411 10.52066707
O 6.11574990 16.87178394 10.52066707
O 3.00272467 21.78821059 10.52066707
O 2.28631423 14.75883952 10.52066707
O 15.03973583 2.81360411 10.52066707
O 17.10508535 7.73003076 10.52066707
O 1.56996110 7.73003076 10.52066707
O 5.39939677 9.84297519 10.52066707
O 15.75614627 9.84297519 10.52066707
O 22.36728460 23.90115502 10.52066707
O 17.18890985 23.90115502 10.52066707
O 6.03216120 0.70094085 10.52066707
O 16.38891070 0.70094085 10.52066707
O 16.47249940 16.87178394 10.52066707
O 12.64306373 14.75883952 10.52066707
O 11.21030016 0.70065968 10.52066707
O 0.85355066 0.70065968 10.52066707
O 20.93452102 9.84297519 10.52066707
O 10.57777152 9.84297519 10.52066707
O 6.83216035 23.90115502 10.52066707
O 11.92671060 7.73003076 10.52066707
O 17.82167427 14.75912068 10.52066707
O 8.30591280 5.27209860 10.74321046
O 18.66266230 5.27209860 10.74321046
O 20.09542587 19.33027843 10.74321046
O 9.73867637 19.33027843 10.74321046
O 14.19960500 12.30090735 10.74559826
O 4.55944442 19.32999727 10.74559826
O 14.91619392 19.32999727 10.74559826
O 10.45399383 26.35908719 10.74559826
O 3.12668085 5.27181744 10.74559826
O 13.48343035 5.27181744 10.74559826
O 5.27561908 26.35908719 10.74559826
O 3.84285550 12.30090735 10.74559826
O 9.02123025 12.30090735 10.74559826
O 15.63236858 26.35908719 10.74559826
O 19.37797975 12.30090735 10.74559826
O 20.81074333 26.35908719 10.74559826
O 0.53746482 5.27153627 11.50300988
O 1.97022839 19.32971611 11.50300988
O 10.89421432 5.27153627 11.50300988
O 12.32697789 19.32971611 11.50300988
O 23.39993070 26.35908719 11.50492012
O 18.22155595 26.35908719 11.50492012
O 16.78879238 12.30090735 11.50492012
O 17.50538130 19.32999727 11.50492012
O 13.04318120 26.35908719 11.50492012
O 7.86480645 26.35908719 11.50492012
O 7.14863180 19.32999727 11.50492012
O 16.07261773 5.27181744 11.50492012
O 1.25366813 12.30090735 11.50492012
O 5.71586823 5.27181744 11.50492012
O 6.43204288 12.30090735 11.50492012
O 11.61041763 12.30090735 11.50492012
O 19.06862214 16.89512052 11.62383279
O 8.61491345 0.67844776 11.62383279
O 10.76400150 21.76515518 11.62383279
O 21.12075100 21.76515518 11.62383279
O 17.63585856 2.83694069 11.62383279
O 20.40442653 14.73662759 11.62383279
O 7.27910906 2.83694069 11.62383279
O 18.97166295 0.67844776 11.62383279
O 8.71187264 16.89512052 11.62383279
O 9.33123793 7.70697535 11.62383279
O 10.04767703 14.73662759 11.62383279
O 19.68798743 7.70697535 11.62383279
O 4.86903783 14.73606526 11.62431035
O 15.22578733 14.73606526 11.62431035
O 3.43627426 0.67788543 11.62431035
O 15.94216912 21.76515518 11.62431035
O 13.79302376 0.67788543 11.62431035
O 2.10029139 2.83665953 11.62431035
O 12.45704089 2.83665953 11.62431035
O 5.58541962 21.76515518 11.62431035
O 9.42781150 23.92392928 11.62431035
O 4.24943675 23.92392928 11.62431035
O 19.78456100 23.92392928 11.62431035
O 14.60618625 23.92392928 11.62431035
O 14.50940554 7.70697535 11.62431035
O 4.15265604 7.70697535 11.62431035
O 13.88980446 16.89483936 11.62431035
O 18.35179742 9.86574944 11.62431035
O 3.53305496 16.89483936 11.62431035
O 13.17342267 9.86574944 11.62431035
O 2.81667317 9.86574944 11.62431035
O 7.99504792 9.86574944 11.62431035
Al 9.09027093 2.48914132 12.21362053
Al 19.44702043 2.48914132 12.21362053
Al 20.87978400 16.54732115 12.21362053
Al 10.52303450 16.54732115 12.21362053
Al 14.13124304 22.11323571 12.21505321
Al 20.16272350 9.51766891 12.21505321
Al 3.05811176 15.08414580 12.21505321
Al 13.41486126 15.08414580 12.21505321
Al 14.98434875 9.51766891 12.21505321
Al 4.62759925 9.51766891 12.21505321
Al 3.91121746 2.48857899 12.21505321
Al 14.26796696 2.48857899 12.21505321
Al 15.70073053 16.54675883 12.21505321
Al 5.34398103 16.54675883 12.21505321
Al 17.87706135 8.05505588 12.21505321
Al 8.95307543 22.11323571 12.21505321
Al 7.52031185 8.05505588 12.21505321
Al 12.69847947 8.05505588 12.21505321
Al 16.41711232 23.57584874 12.21505321
Al 3.77449354 22.11323571 12.21505321
Al 9.80597400 9.51766891 12.21505321
Al 11.98209768 1.02596596 12.21505321
Al 1.62534818 1.02596596 12.21505321
Al 2.34172997 8.05505588 12.21505321
Al 21.59548707 23.57584874 12.21505321
Al 11.23873757 23.57584874 12.21505321
Al 19.30982493 22.11323571 12.21505321
Al 6.06036282 23.57584874 12.21505321
Al 17.16091536 1.02624713 12.21553077
Al 6.80416586 1.02624713 12.21553077
Al 8.23692943 15.08442696 12.21553077
Al 18.59367893 15.08442696 12.21553077
Al 10.88374294 20.06116320 12.40029909
Al 9.45038466 6.00385498 12.40278241
Al 19.80594374 6.00233669 12.40125421
Al 21.23658062 20.05936376 12.40130197
Al 1.98259485 4.54059527 12.40330773
Al 3.41428771 18.59863452 12.40383304
Al 13.76739965 18.59444518 12.40918173
Al 12.33856035 4.54143876 12.40435836
Al 9.30917778 25.62761197 12.40450163
Al 18.23823950 11.57269364 12.39566675
Al 7.87696487 11.56934779 12.40588656
Al 19.66522277 25.62679660 12.40512246
Al 4.13362694 25.62910214 12.40139748
Al 6.41991442 27.09053428 12.40450163
Al 21.95131392 27.08853802 12.40049012
Al 13.05719180 11.57207508 12.40488368
Al 16.77669102 27.09039370 12.40435836
Al 4.26830808 6.00208365 12.40068114
Al 14.62574907 6.00236481 12.40335548
Al 5.69995615 20.05846403 12.40068114
Al 10.16057433 13.02990833 12.39910519
Al 14.49088061 25.62876474 12.40134973
Al 4.98635293 13.03204517 12.40225709
Al 15.34087290 13.03333852 12.39939173
Al 2.70133667 11.57007882 12.39924846
Al 16.05447957 20.05694575 12.40206607
Al 11.59500956 27.08904412 12.40072890
Al 20.52150673 13.03294489 12.40115870
Al 17.52023911 4.54093267 12.39972602
Al 7.16402931 4.54236660 12.40120646
Al 8.59739168 18.59666638 12.39910519
Al 18.94996967 18.59821278 12.40684168
O 10.40830106 18.25004789 12.98836761
O 8.97494670 4.19155878 12.99366854
O 19.33165281 4.19214923 12.99376405
O 19.42724384 20.41003099 12.99643839
O 9.06985246 20.41084637 12.98707820
O 20.76561334 18.24987920 12.99443263
O 17.99452808 6.35171058 12.99319097
O 7.63768909 6.35103579 12.99409834
O 21.47689257 25.27930651 12.99524449
O 14.24273372 20.41039651 12.99476693
O 20.04815486 11.21977709 12.99314322
O 9.68644182 11.21924288 12.99414610
O 3.89058482 20.41062144 12.99438488
O 2.45581949 6.35109202 12.99433712
O 12.81521794 6.35269465 12.99682044
O 14.15070672 4.19212111 12.99591307
O 3.79383490 4.19153067 12.99519673
O 11.11951307 25.27922216 12.99524449
O 15.57646299 18.25125690 12.99725024
O 5.22707775 18.24973861 12.99648615
O 20.14040095 27.43979570 12.99452815
O 9.78319002 27.43973947 12.99467141
O 16.30208341 25.27933463 12.99476693
O 5.94525367 25.27854737 12.99534000
O 14.96532186 27.44002063 12.99514897
O 13.53213836 13.37731407 12.99787107
O 3.17344278 13.38057556 12.99233137
O 4.51092954 11.22070493 12.99295219
O 18.71331083 13.37956338 12.98970478
O 8.34686299 13.37911351 12.99414610
O 4.60823013 27.43971135 12.99534000
O 14.87181397 11.21859620 12.99027785
O 20.89224936 1.75693508 13.11348857
O 10.53524090 1.75561361 13.11324979
O 22.32499394 15.81370910 13.11396613
O 11.96509311 15.80656754 13.11215140
O 17.86256664 22.84260220 13.11372735
O 11.25403077 8.78577195 13.11224691
O 21.60818249 8.78568760 13.11344081
O 17.14625478 15.81562101 13.10613413
O 12.68525427 22.85058724 13.11344081
O 15.71436764 1.75994353 13.11415716
O 2.32885878 22.84735386 13.11353633
O 7.50650708 22.84246162 13.11606740
O 5.35739512 1.75938121 13.11415716
O 16.43128224 8.78186378 13.11267672
O 6.78718275 15.81640827 13.11449145
O 6.07272936 8.78225741 13.11191262
O 19.02339014 8.78633428 13.87223736
O 8.65853077 8.78338206 13.87472068
O 10.09300743 22.84251785 13.87729951
O 20.45216109 22.84476716 13.87586682
O 4.19854726 15.81328735 13.87677419
O 2.76726655 1.75766611 13.87677419
O 14.54370129 15.80316546 13.87677419
O 18.30255782 1.75727248 13.87409985
O 7.94533453 1.75648522 13.87495946
O 13.12513196 1.75845337 13.87768155
O 9.36729179 15.80659566 13.86579029
O 19.73539090 15.81857323 13.87438638
O 13.84334202 8.78678414 13.88169307
O 4.91732617 22.84496397 13.87562804
O 15.27235006 22.84510455 13.87495946
O 3.48085717 8.78253857 13.87061365
O 11.66753433 20.39602905 14.08656670
O 20.57609041 6.32932996 14.09974738
O 10.22286163 6.33216971 14.09879226
O 22.01703303 20.39012461 14.09387338
O 1.21040745 4.21329273 14.10012943
O 11.56410454 4.21199938 14.09778938
O 12.98624118 18.26244721 14.10781816
O 10.92348535 13.34911336 14.09387338
O 2.64282258 18.26947630 14.09912655
O 21.29103232 13.35628303 14.09979514
O 22.72187748 27.41474403 14.09735958
O 12.36286800 27.41451909 14.09821919
O 18.18984638 18.27892340 14.10729285
O 7.83016096 18.27552132 14.10418870
O 16.82125542 20.38317987 14.09974738
O 16.75097019 4.21604813 14.09583138
O 6.47393195 20.38542918 14.09587914
O 18.89189810 25.29890361 14.10060699
O 8.53380287 25.29870680 14.09946085
O 6.39419097 4.21697597 14.09869675
O 7.10132381 11.24128611 14.10208743
O 16.11630642 13.35529896 14.09435094
O 5.75319419 13.35729522 14.10108455
O 5.03765765 6.32674325 14.09750285
O 7.19351304 27.41969250 14.09936533
O 17.55123124 27.42025483 14.09821919
O 15.39793728 6.32764298 14.10356787
O 17.46898940 11.24392904 14.08809490
O 1.92876587 11.24328237 14.09544933
O 12.29307481 11.24713431 14.10366338
O 13.72172459 25.30641068 14.09993841
O 3.36387301 25.30413325 14.09850572
Al 10.21924752 8.13887075 14.64330722
Al 11.65298938 22.19384532 14.64173127
Al 22.00818634 22.18999337 14.64407132
Al 20.57763404 8.13156049 14.64330722
Al 1.20972012 2.41072479 14.64469215
Al 11.56632307 2.41030305 14.64392805
Al 9.50148308 1.09844994 14.64335498
Al 2.64252463 16.46727388 14.64488317
Al 18.89308742 23.49259620 14.64536073
Al 8.53760398 23.49627944 14.64516971
Al 7.10357582 9.43930862 14.64779629
Al 12.99526888 16.45175365 14.67062371
Al 19.85816978 1.09864675 14.64259088
Al 16.10891148 15.16351828 14.64459664
Al 5.75591767 15.16155013 14.64502644
Al 21.28741927 15.16177507 14.64493093
Al 10.92615528 15.14633918 14.63585727
Al 14.68162421 1.10561961 14.64579054
Al 17.46833277 9.44369477 14.63108166
Al 4.32465440 1.10691296 14.64516971
Al 7.82205762 16.46867970 14.64841712
Al 13.71704929 23.50536103 14.64469215
Al 15.39784569 8.13130745 14.64922898
Al 16.74676606 2.41657300 14.64254312
Al 6.47140771 22.18473562 14.64364151
Al 16.82776046 22.18124919 14.64416683
Al 5.03914527 8.12801783 14.64158800
Al 6.39048659 2.41671358 14.64426234
Al 18.17400159 16.47579313 14.65486420
Al 12.28655626 9.44690003 14.65166454
Al 3.35917766 23.50288679 14.64364151
Al 1.92789572 9.44318867 14.63905693
Al 19.93177452 4.47190700 14.74450238
Al 9.57998742 4.47100728 14.74263989
Al 11.03517617 18.51366688 14.73036658
Al 21.37040877 18.52834362 14.74373828
Al 18.82767393 20.11739592 14.75051965
Al 8.46680818 20.12456559 14.72582975
Al 7.03863866 6.06857884 14.74435911
Al 17.38933687 6.06590778 14.73934472
Al 4.00660714 27.15314942 14.74450238
Al 3.28308125 20.13322543 14.74297419
Al 13.63280642 20.13929857 14.74283092
Al 22.07536662 25.56423770 14.74497994
Al 11.71889377 25.56735861 14.74512321
Al 2.56444856 13.09851224 14.73614506
Al 14.74672381 4.47733346 14.74693794
Al 16.17066900 18.53739709 14.75386257
Al 5.82569721 18.53365761 14.74865716
Al 14.36649363 27.15303695 14.74493219
Al 10.28989637 11.51117504 14.74440687
Al 1.85373442 6.07178410 14.74392931
Al 20.64406658 11.50375232 14.74283092
Al 12.20768825 6.07870073 14.74684243
Al 12.94137726 13.08656279 14.75562955
Al 4.39563466 4.47921726 14.74421584
Al 6.54993579 25.55549351 14.74450238
Al 15.48660519 11.51038778 14.73084414
Al 7.74916353 13.10239230 14.74717672
Al 16.90822202 25.55431262 14.74416809
Al 18.10581978 13.10107083 14.73509443
Al 19.53444737 27.16256840 14.74392931
Al 5.11877166 11.50040648 14.73939248
Al 9.17725764 27.16414291 14.74388155
O 21.69903893 16.87001261 15.38658304
O 11.31659829 16.84881288 15.36595241
O 20.26380562 2.81239511 15.38381318
O 9.90795712 2.81107364 15.38429075
O 17.06363494 7.72817508 15.38118660
O 6.69802194 7.72494170 15.38553240
O 1.52136175 7.73078990 15.38476831
O 11.87416324 7.73452938 15.39116762
O 17.23530922 23.89547552 15.38515035
O 6.88027477 23.89584103 15.38830226
O 12.57931461 14.73716180 15.39035577
O 0.80347827 0.69590802 15.38309684
O 5.43741488 9.83676148 15.37254275
O 15.82037245 9.85022921 15.37111006
O 17.77667522 14.75659021 15.36256172
O 5.98241458 0.70588933 15.38643977
O 8.13052024 21.77747015 15.38782470
O 2.23442323 14.75372234 15.38472055
O 16.33988750 0.70546758 15.38577118
O 11.16076321 0.69506453 15.38252377
O 13.30772245 21.79726406 15.38844553
O 2.95393063 21.79234370 15.38519811
O 18.48785816 21.77938206 15.38199845
O 7.40994075 14.75779921 15.38739489
O 22.41336878 23.90660960 15.38247601
O 4.73083673 2.82094248 15.38314460
O 6.16262799 16.87608575 15.38386094
O 16.50016191 16.87411760 15.34775733
O 12.05531818 23.90989921 15.38204621
O 20.98399444 9.84632104 15.38452953
O 10.62253119 9.84986370 15.36695528
O 15.08903904 2.82097060 15.38534138
O 18.66048009 5.27162062 15.63047340
O 8.31109690 5.27215483 15.62923174
O 20.11241561 19.33865711 15.63257467
O 9.76700041 19.34723260 15.59064482
O 4.55442996 19.33587359 15.62779906
O 14.89839653 19.34113135 15.63133301
O 3.12360543 5.27476965 15.63095096
O 13.47419082 5.27221107 15.62999584
O 19.37134586 12.29902356 15.62756028
O 9.01710352 12.30411262 15.62932725
O 20.80477710 26.36375450 15.62913623
O 10.44536457 26.36282666 15.62923174
O 15.64118770 26.35964951 15.62870642
O 3.83733417 12.29815195 15.62039686
O 14.21729325 12.28788948 15.62899296
O 5.28074628 26.35756890 15.62846764
H 18.93650610 16.58187616 18.11235750
H 7.88805079 21.06778511 18.10939662
H 17.08405949 14.70966400 17.80800793
H 9.10245623 19.00626550 17.49315201
H 5.99791428 12.47798419 17.54367796
H 15.09228709 9.87334086 17.54434654
H 3.88622018 11.25067697 17.77319374
H 16.24482628 7.69825928 17.77687095
C 17.88345980 16.66507247 18.37969610
C 8.05829792 20.29936500 18.86661722
C 16.93229773 15.68263063 18.25939851
C 8.74117099 19.13267666 18.51436828
C 5.91232791 11.69654620 18.30261777
C 14.76685148 9.17068492 18.30916036
C 4.70832107 11.00702060 18.44540849
C 15.41083773 7.93868227 18.43867488
H 7.06691082 21.39261341 20.44806020
C 7.60316077 20.48330223 20.17374921
H 13.90676819 18.30917660 17.84783651
H 11.36943061 19.07644394 18.32902689
C 13.08866609 17.69334397 18.20844276
C 15.64639262 16.22761003 18.67540183
C 11.79122212 18.08222134 18.43437683
C 8.97998715 18.13080641 19.46447573
C 13.17139555 16.29261505 18.54311745
C 14.39326507 15.53901226 18.68753187
C 11.05653765 16.90386471 18.80033176
C 9.68326775 16.85685416 19.12311519
H 16.48155387 13.77586346 19.66958815
N 11.91481360 15.81604275 18.82191752
C 14.39026804 14.11314732 18.91657009
C 15.52587370 13.35718275 19.37970867
H 6.86765511 16.52246629 19.63157430
C 8.90950485 15.67877869 19.19933391
C 7.48943810 15.65285540 19.44971910
N 13.31296563 13.27688243 18.77229894
Zn 11.33942150 13.84266794 18.85768683
N 9.36663736 14.39436714 18.99188145
C 15.14339204 12.04561081 19.44198261
C 7.09956843 14.34460119 19.40616555
C 13.76184893 11.99404540 19.05234066
H 15.73822113 11.19992694 19.76997145
C 8.27501849 13.56091390 19.11088963
H 6.10374691 13.94951010 19.57288206
N 10.75566728 11.86833716 18.90310287
C 8.29703978 12.15391502 18.99837628
C 12.99286094 10.81627921 18.98748789
C 9.46815394 11.38560738 18.83060912
C 11.59079511 10.77674761 18.81709415
C 7.01309190 11.41777250 19.12937124
C 13.68965615 9.51182071 19.14412787
C 9.49757509 9.96016418 18.61432178
C 10.81204262 9.58284263 18.60720613
C 4.58044837 10.01960216 19.42330998
H 8.62784430 9.32796783 18.46771058
H 11.21629536 8.59050383 18.43824507
C 14.99454190 7.02759975 19.41256486
H 3.64017714 9.47875587 19.53692173
H 15.49681340 6.06475501 19.51452412
C 17.24662917 17.85509739 18.93118345
C 7.84434417 19.49388753 21.13020822
C 15.90580897 17.60070057 19.08615197
C 8.52670890 18.32790209 20.78015607
C 6.86459248 10.42205974 20.11410185
C 13.28678848 8.58921048 20.12642292
C 5.66319610 9.72969438 20.25760891
C 13.93566786 7.36111601 20.26033101
H 17.76232589 18.76980692 19.21619181
H 7.50115509 19.62876171 22.15677318
H 15.18379826 18.25716133 19.55951036
H 8.71404573 17.55827298 21.53030876
H 7.70029356 10.20677277 20.78044260
H 12.46737888 8.84931492 20.79739602
H 5.56973256 8.96608217 21.03092331
H 13.61396920 6.66301491 21.03445726
&END COORD
&KIND O
ELEMENT O
BASIS_SET DZVP-MOLOPT-SR-GTH-q6
POTENTIAL GTH-PBE
&END KIND
&KIND Al
ELEMENT Al
BASIS_SET DZVP-MOLOPT-SR-GTH-q3
POTENTIAL GTH-PBE
&END KIND
&KIND H
ELEMENT H
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE
&END KIND
&KIND C
ELEMENT C
BASIS_SET DZVP-MOLOPT-SR-GTH-q4
POTENTIAL GTH-PBE
&END KIND
&KIND N
ELEMENT N
BASIS_SET DZVP-MOLOPT-SR-GTH-q5
POTENTIAL GTH-PBE
&END KIND
&KIND Zn
ELEMENT Zn
BASIS_SET DZVP-MOLOPT-SR-GTH-q12
POTENTIAL GTH-PBE
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
# WFN_RESTART_FILE_NAME 1-RESTART.wfn
CHARGE 0 #Net charge
MULTIPLICITY 2 #Spin multiplicity
UKS
&QS
EPS_DEFAULT 1E-10 #This is default. Set all EPS_xxx to values such that the energy will be correct up to this value
&END QS
&POISSON
PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics
PSOLVER PERIODIC #The way to solve Poisson equation
&END POISSON
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&MGRID
CUTOFF 350
REL_CUTOFF 50
&END MGRID
&SCF
MAX_SCF 128
EPS_SCF 5.0E-06 #Convergence threshold of density matrix during SCF
# SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess
&DIAGONALIZATION
ALGORITHM STANDARD #Algorithm for diagonalization. DAVIDSON is faster for large systems
&END DIAGONALIZATION
&MIXING #How to mix old and new density matrices
METHOD BROYDEN_MIXING #PULAY_MIXING is also a good alternative
ALPHA 0.4 #Default. Mixing 40% of new density matrix with the old one
NBROYDEN 8 #Default is 4. Number of previous steps stored for the actual mixing scheme
&END MIXING
&END SCF
&PRINT
&MO_MOLDEN #Exporting .molden file containing wavefunction information
NDIGITS 9 #Output orbital coefficients if absolute value is larger than 1E-9
GTO_KIND SPHERICAL #Spherical-harmonic type of basis functions
&END MO_MOLDEN
&END PRINT
&END DFT
&END FORCE_EVAL
报错的输出文件：
Possible matches for unknown subsection
MO_MOLDEN
subsection MOS_MOLDEN in section %__ROOT__%FORCE_EVAL%DFT%SCF%PRINT score: 39
subsection MOS_MOLDEN in section %__ROOT__%FORCE_EVAL%DFT%XAS%SCF%PRINT score: 39
subsection MOS_MOLDEN in section %__ROOT__%FORCE_EVAL%DFT%PRINT%MINBAS_ANALYSIS score: 29
keyword MODEL in section %__ROOT__%FORCE_EVAL%DFT%PRINT%ACTIVE_SPACE score: 2
keyword MIN in section %__ROOT__%TEST%ERI_MME_TEST%ERI_MME%CUTOFF_CALIB score: 1