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[求助]
二维柔性扫描遇到的问题
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各位老师，能帮我看看我有什么问题吗，下面是我的的gjf文件，我的报错信息如下。 %nprocshared=20 %mem=45GB %chk=scan1.chk #p opt=modredundant oniom(wb97xd/6-31g(d,p):uff) geom=connectivity scf=xqc scan1 0 1 0 1 0 1 Al-Al3 -1 1.39801000 -8.24002800 -4.80794800 L Al-Al3 -1 4.03421800 -3.96711400 -4.81009600 L Al-Al3 -1 -1.42304200 -5.39963000 -4.80831100 H Al-Al3 -1 -6.44160700 -5.25308300 -4.80724300 H P-P_3+5 -1 1.47984500 -5.33111800 -3.72306900 L Al-Al3 -1 1.43063200 -5.43027800 -0.56691400 H O-O_3 -1 2.47999000 -4.34049500 -4.14785700 L O-O_3 -1 1.48209500 -5.37178400 -2.26380500 L H-H_ 6 0.0000 O-O_3 -1 0.11114100 -4.93625000 -4.16406400 L H-H_ 3 0.0000 O-O_3 -1 1.84099400 -6.71013800 -4.26562300 L P-P_3+5 -1 6.51254200 -5.49159500 -3.72415900 L Al-Al3 -1 6.45128800 -5.39712500 -0.56812900 L O-O_3 -1 6.87035400 -6.85337500 -4.14794700 L O-O_3 -1 6.47622400 -5.47214000 -2.26490700 L O-O_3 -1 7.53884100 -4.50399100 -4.16592000 L O-O_3 -1 5.13769100 -5.11523600 -4.26695200 L P-P_3+5 -1 3.85721700 -9.76980100 -3.72200400 L O-O_3 -1 2.49896200 -9.39910300 -4.14602900 L O-O_3 -1 3.89227400 -9.74701600 -2.26277000 L O-O_3 -1 4.87055800 -8.76771300 -4.26556700 L P-P_3+5 -1 -1.50432700 -8.30776200 -3.72131100 L Al-Al3 -1 -1.45372900 -8.20626200 -0.56534100 H O-O_3 -1 -2.50467400 -9.29868800 -4.14492400 L O-O_3 -1 -1.50590900 -8.26603500 -2.26207500 L H-H_ 22 0.0000 O-O_3 -1 -0.13584100 -8.70292500 -4.16264900 L O-O_3 -1 -1.86570900 -6.92912100 -4.26468300 L H-H_ 3 0.0000 P-P_3+5 -1 -6.53703300 -8.14728000 -3.72022200 L O-O_3 -1 -6.89504200 -6.78579800 -4.14481800 L H-H_ 4 0.0000 O-O_3 -1 -6.50007300 -8.16569300 -2.26097300 L H-H_ 391 0.0000 O-O_3 -1 -5.16241600 -8.52402900 -4.26336900 L P-P_3+5 0 -3.96902100 -3.97260400 -3.50194900 H O-O_3 0 -2.49218700 -4.28104000 -3.80981200 H O-O_3 0 -4.44972700 -4.24369600 -2.08518400 H O-O_3 0 -4.24644100 -2.54852300 -4.02609000 H O-O_3 0 -4.79092500 -4.93001500 -4.40599600 H Al-Al3 -1 13.36182600 -1.51165200 -4.81311300 L Al-Al3 -1 10.54083500 1.32876700 -4.81349900 L Al-Al3 -1 5.52224200 1.47534400 -4.81240800 L Al-Al3 -1 7.90457200 -2.94424000 -4.81134900 L P-P_3+5 -1 13.44367100 1.39729700 -3.72823500 L Al-Al3 -1 13.39448200 1.29806100 -0.57213700 L O-O_3 -1 13.44590600 1.35659900 -2.26897100 L O-O_3 -1 12.07498600 1.79213900 -4.16923600 L O-O_3 -1 13.80482000 0.01825600 -4.27078700 L P-P_3+5 -1 10.45947500 -1.57938900 -3.72647500 L Al-Al3 -1 10.51010400 -1.47786700 -0.57047500 L O-O_3 -1 9.45916600 -2.57026900 -4.15008800 L O-O_3 -1 10.45790600 -1.53763400 -2.26724100 L O-O_3 -1 11.82796900 -1.97455600 -4.16781500 L O-O_3 -1 10.09808900 -0.20074600 -4.26986300 L P-P_3+5 -1 5.42679300 -1.41888700 -3.72538700 L Al-Al3 -1 5.48943500 -1.51115600 -0.56931800 L O-O_3 -1 5.06878800 -0.05741400 -4.14999800 L O-O_3 -1 5.46377800 -1.43728500 -2.26613900 L O-O_3 -1 4.40029300 -2.40681000 -4.16596500 L O-O_3 -1 6.80139800 -1.79564000 -4.26853400 L P-P_3+5 -1 8.08212500 2.85932800 -3.72754300 L Al-Al3 -1 7.97101100 2.85350500 -0.57146400 L O-O_3 -1 9.44015400 2.48827100 -4.15191800 L O-O_3 -1 8.04770500 2.83755700 -2.26827700 L O-O_3 -1 7.73977700 4.24185300 -4.16913500 L O-O_3 -1 7.06853600 1.85684600 -4.26991800 L Al-Al3 -1 -10.41083500 -1.24325800 -4.80779000 L Al-Al3 -1 -5.39225100 -1.38984900 -4.80890100 H P-P_3+5 -1 -10.32899200 1.66564700 -3.72291300 L Al-Al3 -1 -10.37818200 1.56646800 -0.56681500 L O-O_3 -1 -9.32883700 2.65626500 -4.14770100 L O-O_3 -1 -10.32678700 1.62500000 -2.26364900 L O-O_3 -1 -11.69769600 2.06049900 -4.16391500 L O-O_3 -1 -9.96789500 0.28665700 -4.26546600 L P-P_3+5 -1 -5.29634700 1.50520100 -3.72400200 L Al-Al3 -1 -5.35752600 1.59958500 -0.56795500 H O-O_3 -1 -4.93851300 0.14340600 -4.14777100 L H-H_ 64 0.0000 O-O_3 -1 -5.33259000 1.52460500 -2.26475100 L H-H_ 72 0.0000 O-O_3 -1 -4.26998800 2.49276900 -4.16576400 L O-O_3 -1 -6.67114600 1.88152900 -4.26679500 L P-P_3+5 -1 -7.95162900 -2.77303100 -3.72184700 L Al-Al3 -1 -7.83913200 -2.76494700 -0.56577700 H O-O_3 -1 -9.30988600 -2.40233200 -4.14587200 L O-O_3 -1 -7.91658200 -2.75026900 -2.26261400 L H-H_ 78 0.0000 O-O_3 -1 -7.60956300 -4.15588800 -4.16260800 L H-H_ 4 0.0000 O-O_3 -1 -6.93828300 -1.77093800 -4.26539300 L H-H_ 64 0.0000 P-P_3+5 -1 -13.31322500 -1.31096100 -3.72115600 L Al-Al3 -1 -13.26259500 -1.20949700 -0.56515300 L O-O_3 -1 -13.31476400 -1.26925700 -2.26192000 L O-O_3 -1 -11.94472200 -1.70613300 -4.16249400 L O-O_3 -1 -13.67456300 0.06764300 -4.26454100 L Al-Al3 -1 1.55296300 5.48512800 -4.81295600 L Al-Al3 -1 6.57156400 5.33854800 -4.81404600 L Al-Al3 -1 -1.26806100 8.32556800 -4.81334200 L Al-Al3 -1 -3.90423900 4.05251000 -4.81119300 L P-P_3+5 -1 1.63481800 8.39407200 -3.72807800 L Al-Al3 -1 1.58562900 8.29483700 -0.57198000 L O-O_3 -1 2.63494100 9.38464000 -4.15286500 L O-O_3 -1 1.63705100 8.35337400 -2.26881400 L O-O_3 -1 0.26612300 8.78892000 -4.16908000 L O-O_3 -1 1.99596500 7.01503000 -4.27063200 L P-P_3+5 -1 6.66750900 8.23356500 -3.72916700 L O-O_3 -1 7.02532100 6.87178500 -4.15295500 L O-O_3 -1 6.63118900 8.25301900 -2.26991500 L O-O_3 -1 5.29264900 8.60992900 -4.27196100 L P-P_3+5 -1 4.01216900 3.95535500 -3.72701200 L Al-Al3 -1 4.12472000 3.96346500 -0.57099100 L O-O_3 -1 2.65390100 4.32601500 -4.15103700 L O-O_3 -1 4.04725300 3.97818300 -2.26777800 L O-O_3 -1 4.35426400 2.57242300 -4.16775900 L O-O_3 -1 5.02550900 4.95744300 -4.27057600 L P-P_3+5 -1 -1.34934400 5.41736500 -3.72632000 L Al-Al3 -1 -1.29877700 5.51892400 -0.57031800 L O-O_3 -1 -2.34966200 4.42649100 -4.14993300 L O-O_3 -1 -1.35095500 5.45914700 -2.26708300 L O-O_3 -1 0.01911500 5.02221900 -4.16765800 L O-O_3 -1 -1.71076500 6.79602900 -4.26970700 L P-P_3+5 -1 -6.38206100 5.57788900 -3.72523000 L Al-Al3 -1 -6.31941000 5.48561500 -0.56916100 L O-O_3 -1 -6.74006600 6.93936200 -4.14984300 L O-O_3 -1 -6.34506000 5.55948000 -2.26598200 L O-O_3 -1 -7.40853400 4.58995000 -4.16580900 L O-O_3 -1 -5.00742200 5.20111600 -4.26837700 L P-P_3+5 -1 -3.72677300 9.85613000 -3.72738500 L O-O_3 -1 -2.36874100 9.48507000 -4.15176100 L O-O_3 -1 -3.76116600 9.83434200 -2.26812100 L O-O_3 -1 -4.74036100 8.85364700 -4.26976200 L P-P_3+5 -1 1.44682900 -8.33953100 0.52002800 L Al-Al3 -1 1.39994400 -8.23695300 3.67605200 L O-O_3 -1 2.42435400 -9.35278800 0.09597200 L O-O_3 -1 1.45000200 -8.29785400 1.97926300 L O-O_3 -1 0.06956100 -8.70370100 0.07930700 L H-H_ 22 0.0000 O-O_3 -1 1.83901200 -6.96940800 -0.02352800 L H-H_ 6 0.0000 P-P_3+5 -1 6.48186600 -8.29271800 0.51886300 L O-O_3 -1 6.87033800 -6.93967700 0.09408500 L O-O_3 -1 6.44514300 -8.31029900 1.97812800 L O-O_3 -1 5.09886000 -8.63832200 -0.02366600 L P-P_3+5 -1 3.92380900 -3.95565400 0.51787500 L Al-Al3 -1 4.03615000 -3.96404100 3.67390300 L O-O_3 -1 2.55752500 -4.29590600 0.09411700 L H-H_ 6 0.0000 O-O_3 -1 3.95834600 -3.97818200 1.97712600 L O-O_3 -1 4.29706900 -2.58112300 0.07612300 L O-O_3 -1 4.91426900 -4.98074700 -0.02495000 L P-P_3+5 0 -1.57929200 -5.24215000 0.39586200 H Al-Al3 -1 -1.42110800 -5.39659100 3.67562300 H O-O_3 0 -2.47757000 -4.13126700 -0.23613500 H O-O_3 0 -1.52902300 -5.20177600 1.91180100 H O-O_3 0 -0.17750700 -4.88133000 -0.11046600 H O-O_3 0 -1.96476000 -6.63218300 -0.05807400 H P-P_3+5 0 -6.21306700 -5.51677300 0.48775000 H Al-Al3 -1 -6.43964600 -5.24999200 3.67666000 H O-O_3 0 -7.11538400 -6.61481900 -0.03569700 H O-O_3 0 -6.50045200 -5.37044900 1.97953900 H O-O_3 0 -6.46657700 -4.05026500 -0.04211500 H O-O_3 0 -4.72979700 -5.74463700 0.13921200 H P-P_3+5 -1 -3.94635700 -9.68015200 0.52174300 L O-O_3 -1 -2.58027300 -9.34020200 0.09711200 L H-H_ 22 0.0000 O-O_3 -1 -3.98024000 -9.65658400 1.98099200 L O-O_3 -1 -4.93706200 -8.65544000 -0.02139100 L H-H_ 391 0.0000 P-P_3+5 -1 1.48177800 -5.32804400 4.76098000 L O-O_3 -1 2.48192500 -4.33742000 4.33619200 L O-O_3 -1 0.11307300 -4.93314400 4.31993500 L H-H_ 141 0.0000 O-O_3 -1 1.84292800 -6.70706400 4.21839600 L P-P_3+5 -1 6.51447700 -5.48852000 4.75989000 L O-O_3 -1 6.87228700 -6.85030100 4.33610200 L O-O_3 -1 7.54077500 -4.50091900 4.31809900 L O-O_3 -1 5.13962300 -5.11216200 4.21706700 L P-P_3+5 -1 3.85915000 -9.76672800 4.76204500 L O-O_3 -1 2.50089700 -9.39602900 4.33802000 L O-O_3 -1 4.87249100 -8.76463900 4.21845100 L P-P_3+5 -1 -1.50239400 -8.30468800 4.76273800 L O-O_3 -1 -2.50274200 -9.29561400 4.33912500 L O-O_3 -1 -0.13390700 -8.69985000 4.32137000 L O-O_3 -1 -1.86374000 -6.92606000 4.21933000 L H-H_ 141 0.0000 P-P_3+5 -1 -6.53509800 -8.14420500 4.76382600 L O-O_3 -1 -6.89310100 -6.78274800 4.33918600 L H-H_ 147 0.0000 O-O_3 -1 -5.16048200 -8.52095500 4.22065000 L P-P_3+5 -1 -3.87977300 -3.86599900 4.76167100 L O-O_3 -1 -2.52174900 -4.23704300 4.33729600 L H-H_ 141 0.0000 O-O_3 -1 -4.22206000 -2.48339700 4.32004100 L H-H_ 223 0.0000 O-O_3 -1 -4.89336900 -4.86848200 4.21929100 L H-H_ 147 0.0000 P-P_3+5 -1 13.41064400 -1.61115500 0.51486300 L Al-Al3 -1 13.36375900 -1.50857800 3.67088700 L O-O_3 -1 13.41384500 -1.56943500 1.97409800 L O-O_3 -1 12.03336100 -1.97534900 0.07413900 L O-O_3 -1 13.80283000 -0.24103100 -0.02869300 L P-P_3+5 -1 10.49444500 1.43213100 0.51442500 L Al-Al3 -1 10.54276900 1.33184200 3.67050000 L O-O_3 -1 9.51669700 2.44502900 0.09008100 L O-O_3 -1 10.49191200 1.39146800 1.97369100 L O-O_3 -1 11.87147600 1.79592100 0.07280900 L O-O_3 -1 10.10201300 0.06161400 -0.02795900 L P-P_3+5 -1 5.45938600 1.38528500 0.51559100 L Al-Al3 -1 5.52417500 1.47841800 3.67159200 L O-O_3 -1 5.07075300 0.03198700 0.09197000 L O-O_3 -1 5.49679100 1.40395000 1.97482500 L O-O_3 -1 4.45546400 2.39578100 0.07428300 L O-O_3 -1 6.84215700 1.73051200 -0.02782100 L P-P_3+5 -1 8.01746000 -2.95175400 0.51657900 L Al-Al3 -1 7.90650600 -2.94116700 3.67264900 L O-O_3 -1 9.38354800 -2.61181000 0.09194400 L O-O_3 -1 7.98358800 -2.92816900 1.97582700 L O-O_3 -1 7.64399900 -4.32660400 0.07599200 L O-O_3 -1 7.02675300 -1.92705200 -0.02653700 L P-P_3+5 -1 13.44560700 1.40037100 4.75581400 L O-O_3 -1 12.07691900 1.79521300 4.31478400 L O-O_3 -1 13.80675200 0.02132900 4.21323100 L P-P_3+5 -1 10.46140900 -1.57631700 4.75757300 L O-O_3 -1 9.46110000 -2.56719500 4.33396000 L O-O_3 -1 11.82990400 -1.97148300 4.31620500 L O-O_3 -1 10.10002200 -0.19767200 4.21415500 L P-P_3+5 -1 5.42872600 -1.41581300 4.75866200 L O-O_3 -1 5.07072100 -0.05434200 4.33405000 L O-O_3 -1 4.40222800 -2.40373700 4.31805400 L O-O_3 -1 6.80333100 -1.79256600 4.21548500 L P-P_3+5 -1 8.08405700 2.86240300 4.75650700 L O-O_3 -1 9.44208700 2.49134500 4.33213100 L O-O_3 -1 7.74171000 4.24492700 4.31488300 L O-O_3 -1 7.07046900 1.85992100 4.21410100 L P-P_3+5 -1 -10.36206800 -1.34273100 0.52018400 L Al-Al3 -1 -10.40890200 -1.24018400 3.67620900 L O-O_3 -1 -9.38454500 -2.35595800 0.09610200 L H-H_ 78 0.0000 O-O_3 -1 -10.35886800 -1.30106800 1.97941900 L O-O_3 -1 -11.73927900 -1.70692100 0.07946100 L O-O_3 -1 -9.96988300 0.02739300 -0.02337200 L P-P_3+5 0 -5.30041400 -1.25499300 0.34286500 H Al-Al3 -1 -5.39024200 -1.38667100 3.67511100 H O-O_3 0 -4.73300700 0.14335900 0.19210900 H O-O_3 0 -5.33075700 -1.56894900 1.87871500 H O-O_3 0 -4.26747400 -2.13241600 -0.41666100 H O-O_3 0 -6.72970500 -1.38219600 -0.16085500 H P-P_3+5 -1 -7.88504600 3.04112000 0.51803200 L Al-Al3 -1 -7.77269500 3.03272900 3.67405900 L O-O_3 -1 -9.25132700 2.70087000 0.09426600 L O-O_3 -1 -7.85049000 3.01858400 1.97728100 L O-O_3 -1 -7.51176000 4.41563600 0.07627900 L O-O_3 -1 -6.89455100 2.01601800 -0.02479700 L H-H_ 72 0.0000 P-P_3+5 -1 -13.27821400 1.70049000 0.51974700 L Al-Al3 -1 -13.22994100 1.60023000 3.67582200 L O-O_3 -1 -13.28074900 1.65988500 1.97901200 L O-O_3 -1 -11.90120500 2.06436100 0.07813100 L O-O_3 -1 -13.67064700 0.32997200 -0.02263800 L P-P_3+5 -1 -10.32705800 1.66872100 4.76113700 L O-O_3 -1 -9.32690400 2.65934100 4.33634900 L O-O_3 -1 -11.69576100 2.06357300 4.32010500 L O-O_3 -1 -9.96596100 0.28973100 4.21855400 L P-P_3+5 -1 -5.29441200 1.50827500 4.76004700 L O-O_3 -1 -4.93662300 0.14650000 4.33625800 L H-H_ 223 0.0000 O-O_3 -1 -4.26805400 2.49584100 4.31825500 L O-O_3 -1 -6.66921100 1.88460300 4.21722400 L P-P_3+5 -1 -7.94969600 -2.76995800 4.76220100 L O-O_3 -1 -9.30795200 -2.39925700 4.33817800 L O-O_3 -1 -7.60763900 -4.15283200 4.32142800 L H-H_ 147 0.0000 O-O_3 -1 -6.93634300 -1.76790200 4.21861900 L H-H_ 223 0.0000 P-P_3+5 -1 -13.31129000 -1.30788700 4.76289500 L O-O_3 -1 -11.94278700 -1.70305900 4.32152600 L O-O_3 -1 -13.67262900 0.07071700 4.21947700 L P-P_3+5 -1 1.60178200 5.38562500 0.51502000 L Al-Al3 -1 1.55489700 5.48820300 3.67104300 L O-O_3 -1 2.57928800 4.37233300 0.09096400 L O-O_3 -1 1.60498100 5.42734600 1.97425400 L O-O_3 -1 0.22449900 5.02143100 0.07429500 L O-O_3 -1 1.99396800 6.75574900 -0.02853700 L P-P_3+5 -1 6.63684900 5.43246700 0.51385500 L Al-Al3 -1 6.57349800 5.34162100 3.66995200 L O-O_3 -1 7.02528100 6.78546300 0.08907600 L O-O_3 -1 6.60011000 5.41486000 1.97312000 L O-O_3 -1 7.64056100 4.42165600 0.07282300 L O-O_3 -1 5.25382400 5.08685100 -0.02867500 L P-P_3+5 -1 4.07876700 9.76951000 0.51286600 L O-O_3 -1 2.71248600 9.42925900 0.08910100 L O-O_3 -1 4.11330400 9.74698400 1.97211700 L O-O_3 -1 5.06923500 8.74441200 -0.02995800 L P-P_3+5 -1 -1.31440000 8.42890100 0.51458200 L Al-Al3 -1 -1.26612800 8.32864200 3.67065800 L O-O_3 -1 -2.29215200 9.44180000 0.09023800 L O-O_3 -1 -1.31696000 8.38825500 1.97384800 L O-O_3 -1 0.06257900 8.79272100 0.07296600 L O-O_3 -1 -1.70683300 7.05838400 -0.02780100 L P-P_3+5 -1 -6.34945100 8.38205000 0.51574500 L O-O_3 -1 -6.73807600 7.02874700 0.09212500 L O-O_3 -1 -6.31208800 8.40074000 1.97498000 L O-O_3 -1 -4.96673200 8.72730900 -0.02766400 L P-P_3+5 -1 -3.79142800 4.04504200 0.51673500 L Al-Al3 -1 -3.90230500 4.05558300 3.67280700 L O-O_3 -1 -2.42534000 4.38498600 0.09209900 L O-O_3 -1 -3.82523200 4.06858600 1.97598400 L O-O_3 -1 -4.16482500 2.67015100 0.07614800 L H-H_ 72 0.0000 O-O_3 -1 -4.78208300 5.06971100 -0.02638100 L P-P_3+5 -1 1.63675200 8.39714700 4.75597200 L O-O_3 -1 2.63687600 9.38771400 4.33118300 L O-O_3 -1 0.26805600 8.79199300 4.31493900 L O-O_3 -1 1.99790000 7.01810400 4.21338800 L P-P_3+5 -1 6.66944300 8.23663800 4.75488200 L O-O_3 -1 7.02725400 6.87485800 4.33109400 L O-O_3 -1 5.29458300 8.61300200 4.21205800 L P-P_3+5 -1 4.01410300 3.95842700 4.75703700 L O-O_3 -1 2.65583500 4.32908900 4.33301200 L O-O_3 -1 4.35619900 2.57549900 4.31626100 L O-O_3 -1 5.02744500 4.96051700 4.21344300 L P-P_3+5 -1 -1.34741100 5.42043900 4.75773000 L O-O_3 -1 -2.34772900 4.42956400 4.33411700 L O-O_3 -1 0.02104900 5.02529300 4.31636100 L O-O_3 -1 -1.70883200 6.79910400 4.21431300 L P-P_3+5 -1 -6.38012800 5.58096200 4.75881800 L O-O_3 -1 -6.73813200 6.94243500 4.33420700 L O-O_3 -1 -7.40660100 4.59302400 4.31821100 L O-O_3 -1 -5.00549000 5.20419100 4.21564200 L P-P_3+5 -1 -3.72483900 9.85920400 4.75666300 L O-O_3 -1 -2.36680700 9.48814400 4.33228800 L O-O_3 -1 -4.73842800 8.85672200 4.21425900 L H-H_ -1 -1.50385700 -8.26609700 6.11218500 L H-H_ -1 -3.91158000 -3.88609400 6.11114600 L H-H_ -1 -5.32793700 1.52623000 6.10951200 L H-H_ -1 -6.34590900 5.56393900 6.10827800 L H-H_ -1 -7.91729700 -2.74887100 6.11164900 L H-H_ -1 -6.50090600 -8.16123700 6.11328700 L H-H_ -1 -13.31271500 -1.26932000 6.11234300 L H-H_ -1 -3.75664500 9.83905500 6.10613700 L H-H_ -1 -1.34890100 5.45907800 6.10717500 L H-H_ -1 1.48385800 -5.36565800 6.11045500 L H-H_ -1 3.89157200 -9.74565600 6.11149200 L H-H_ -1 4.04654800 3.97954000 6.10648200 L H-H_ -1 5.46292900 -1.43282700 6.10812100 L H-H_ -1 6.48088900 -5.47052900 6.10935300 L H-H_ -1 1.63881800 8.35951000 6.10544500 L H-H_ -1 8.05222800 2.84226800 6.10598200 L H-H_ -1 6.63585400 8.25463100 6.10434400 L H-H_ -1 10.45995900 -1.53770000 6.10701900 L H-H_ -1 7.59852300 9.13070300 4.35493600 L H-H_ -1 13.44767100 1.36273400 6.10528800 L H-H_ -1 -10.32502000 1.63113200 6.11061000 L H-H_ -1 -1.31444700 8.37996500 -6.36169200 L H-H_ -1 1.44368900 -8.29559900 -6.35627700 L H-H_ -1 -3.83390900 4.06437400 -6.35955100 L H-H_ -1 -1.46936800 -5.34519700 -6.35668300 L H-H_ 3 0.0000 H-H_ -1 -5.36800300 -1.32295800 -6.35724900 L H-H_ 64 0.0000 H-H_ -1 -6.46657300 -5.32102400 -6.35555100 L H-H_ 4 0.0000 H-H_ -1 -10.36517900 -1.29881500 -6.35612200 L H-H_ -1 1.59866500 5.42959600 -6.36128700 L H-H_ -1 5.49725400 1.40739100 -6.36071600 L H-H_ -1 6.59584800 5.40537800 -6.36241500 L H-H_ -1 7.97491000 -2.93238100 -6.35970700 L H-H_ -1 10.49442600 1.38317800 -6.36184800 L H-H_ -1 13.40752900 -1.56718500 -6.36144200 L H-H_ -1 3.96322000 -3.98001900 -6.35841500 L H-H_ -1 14.30810300 -2.54147200 0.12553000 L H-H_ -1 14.34999600 -2.54693300 4.26389400 L H-H_ -1 14.34807300 -2.55001800 -4.22014300 L H-H_ -1 14.36193800 2.30678800 -4.11825400 L H-H_ -1 14.40395100 2.31430700 0.02007700 L H-H_ -1 14.36387200 2.30986300 4.36579600 L H-H_ -1 4.16886900 -11.01866500 4.36301000 L H-H_ -1 7.39054000 -9.20781300 0.11959400 L H-H_ -1 4.16693500 -11.02174600 -4.12101400 L H-H_ -1 -7.46630600 -9.04163200 -4.11908000 L H-H_ -1 -4.28444600 -10.92478200 0.12287700 L H-H_ -1 -7.46436600 -9.03855200 4.36494400 L H-H_ -1 -14.23159600 -2.22081000 -4.11008800 L H-H_ -1 -14.27180000 -2.22530200 0.02826400 L H-H_ -1 -14.22966300 -2.21773500 4.37396300 L H-H_ -1 -14.17587600 2.63049700 0.13015000 L H-H_ -1 -14.21593200 2.63898900 4.26853000 L H-H_ -1 -7.25830700 9.29685400 0.11623200 L H-H_ -1 -4.03473600 11.11084300 4.35683900 L H-H_ -1 -4.03667300 11.10777800 -4.12718400 L H-H_ -1 4.41668200 11.01385100 0.11295300 L H-H_ -1 7.59659600 9.12763400 -4.12908800 L H-H_ -1 -4.31530700 -9.56590700 -6.24977000 L H-H_ -1 -4.18756900 -11.07605200 -4.38817300 L H-H_ -1 -4.51503100 -10.99963700 4.10461700 L H-H_ -1 4.39755200 -11.10178900 -0.13932100 L H-H_ -1 7.03949900 -7.94920200 -6.06665300 L H-H_ -1 6.72409100 -9.80529300 -4.57741000 L H-H_ -1 7.34175700 -9.44501200 4.10135200 L H-H_ -1 7.55321000 9.36868500 -0.14743200 L H-H_ -1 -5.94875800 9.84662700 -5.20910000 L H-H_ -1 -7.55529500 8.07819800 -5.44168500 L H-H_ -1 -7.70744600 2.99887200 -6.27808200 L H-H_ -1 -12.92689200 2.96930000 -5.23841900 L H-H_ -1 -14.49497700 1.16090500 -5.42068100 L H-H_ -1 -7.20766400 9.53703300 4.09779900 L Al-Al3 -1 6.60625500 8.32803400 -0.57313700 L Al-Al3 -1 -7.77462800 3.02965600 -4.80994000 L Al-Al3 -1 -6.28468700 8.47519900 3.67174800 L Al-Al3 -1 -6.28662100 8.47212400 -4.81225000 L Al-Al3 -1 -13.23187600 1.59715600 -4.80817700 L Al-Al3 -1 -4.05922000 -9.67259500 -4.80618500 L Al-Al3 -1 3.96976700 -9.76169000 -0.56598100 L Al-Al3 -1 -4.05728600 -9.66952100 3.67781500 L Al-Al3 -1 6.41660800 -8.38659600 -4.80903700 L Al-Al3 -1 6.41854100 -8.38352100 3.67496000 L Co-Co6+3 0 -4.33634000 -3.96081800 -0.26415100 H H-H_ -1 -7.42111300 -9.27986400 -0.13727300 L H-H_ 391 0.0000 Al-Al3 -1 -6.47437300 -8.23943800 -0.56414000 H H-H_ -1 4.64902800 11.09154800 4.09455100 L Al-Al3 -1 4.19110900 9.76112400 3.66889500 L H-H_ -1 -4.26529800 11.19072200 -0.14542900 L Al-Al3 -1 -3.83783400 9.85027400 -0.57130800 L H-H_ -1 5.01807600 10.91512700 -4.44768900 L H-H_ -1 3.74421900 9.89697900 -6.20924200 L Al-Al3 -1 4.18917500 9.75805000 -4.81510400 L O-O_3 0 -4.07819800 -3.68491600 1.65299600 H H-H_ 0 -4.78903400 -3.01528000 1.88673900 H O-O_3 0 -2.95891900 -2.82000500 1.89608200 H H-H_ 0 -2.44185300 -3.06411000 1.10341700 H C-C_R 0 -1.36518700 -0.82510400 -0.34739200 H C-C_R 0 -0.85466100 -2.02864800 -0.69239000 H C-C_R 0 -0.99507000 -2.42739100 -2.06792400 H C-C_R 0 -1.51755700 -1.58211500 -3.03985500 H C-C_R 0 -1.93773100 -0.31100300 -2.68877700 H C-C_R 0 -1.82680800 0.10339800 -1.32494700 H H-H_ 0 -0.34581400 -2.70010600 -0.01020500 H H-H_ 0 -0.69342000 -3.43474200 -2.32652400 H H-H_ 0 -1.63035000 -1.94064400 -4.05361500 H H-H_ 0 -2.35029600 0.37136600 -3.42390600 H C-C_R 0 -1.91876400 1.38129600 -0.82022200 H H-H_ 0 -2.09548200 2.26977300 -1.41243100 H C-C_R 0 -1.66068800 1.40635900 0.59938300 H H-H_ 0 -1.66325500 2.27384400 1.24488700 H S-S_R 0 -1.31113100 -0.07098600 1.25505600 H 1 10 1.0 18 1.0 25 1.0 330 1.0 2 7 1.0 16 1.0 55 1.0 342 1.0 3 9 1.0 26 1.0 32 1.0 332 1.0 4 28 1.0 35 1.0 81 1.0 334 1.0 5 7 2.0 8 2.0 9 2.0 10 2.0 6 8 1.0 129 1.0 136 1.0 144 1.0 7 8 9 10 11 13 2.0 14 2.0 15 2.0 16 2.0 12 14 1.0 131 1.0 139 1.0 199 1.0 13 387 1.0 14 15 39 1.0 16 17 18 2.0 19 2.0 20 2.0 351 1.0 18 19 385 1.0 20 387 1.0 21 23 2.0 24 2.0 25 2.0 26 2.0 22 24 1.0 128 1.0 145 1.0 153 1.0 23 384 1.0 24 25 26 27 28 2.0 29 2.0 30 2.0 352 1.0 28 29 391 1.0 30 384 1.0 31 32 1.5 33 2.0 34 1.5 35 1.5 32 33 389 1.0 34 64 1.0 35 36 44 1.0 49 1.0 341 1.0 345 1.0 37 43 1.0 50 1.0 59 1.0 340 1.0 38 53 1.0 62 1.0 106 1.0 337 1.0 39 47 1.0 56 1.0 339 1.0 40 42 2.0 43 2.0 44 2.0 346 1.0 41 42 1.0 182 1.0 187 1.0 347 1.0 42 43 44 45 47 2.0 48 2.0 49 2.0 50 2.0 46 48 1.0 181 1.0 188 1.0 197 1.0 47 48 49 50 51 53 2.0 54 2.0 55 2.0 56 2.0 52 54 1.0 138 1.0 191 1.0 200 1.0 53 54 55 56 57 59 2.0 60 2.0 61 2.0 62 2.0 58 60 1.0 185 1.0 194 1.0 264 1.0 59 60 61 89 1.0 62 63 70 1.0 79 1.0 86 1.0 335 1.0 64 73 1.0 82 1.0 333 1.0 65 67 2.0 68 2.0 69 2.0 70 2.0 66 68 1.0 221 1.0 230 1.0 237 1.0 67 380 1.0 68 69 383 1.0 70 71 73 2.0 74 2.0 75 2.0 76 2.0 72 74 1.0 224 1.0 233 1.0 284 1.0 73 74 75 91 1.0 76 380 1.0 77 79 2.0 80 2.0 81 2.0 82 2.0 78 80 1.0 150 1.0 218 1.0 227 1.0 79 80 81 82 83 85 2.0 86 2.0 87 2.0 355 1.0 84 85 1.0 220 1.0 238 1.0 356 1.0 85 86 87 383 1.0 88 97 1.0 104 1.0 112 1.0 336 1.0 89 99 1.0 107 1.0 338 1.0 90 96 1.0 113 1.0 121 1.0 329 1.0 91 110 1.0 119 1.0 331 1.0 92 94 2.0 95 2.0 96 2.0 97 2.0 93 95 1.0 259 1.0 267 1.0 274 1.0 94 398 1.0 95 96 97 98 99 2.0 100 2.0 101 2.0 364 1.0 99 100 379 1.0 101 398 1.0 102 104 2.0 105 2.0 106 2.0 107 2.0 103 105 1.0 193 1.0 256 1.0 265 1.0 104 105 106 107 108 110 2.0 111 2.0 112 2.0 113 2.0 109 111 1.0 258 1.0 275 1.0 282 1.0 110 111 112 113 114 116 2.0 117 2.0 118 2.0 119 2.0 115 117 1.0 232 1.0 277 1.0 285 1.0 116 382 1.0 117 118 380 1.0 119 120 121 2.0 122 2.0 123 2.0 362 1.0 121 122 395 1.0 123 382 1.0 124 126 2.0 127 2.0 128 2.0 129 2.0 125 127 1.0 159 1.0 165 1.0 169 1.0 126 385 1.0 127 128 129 130 131 2.0 132 2.0 133 2.0 350 1.0 131 132 388 1.0 133 385 1.0 134 136 2.0 137 2.0 138 2.0 139 2.0 135 137 1.0 157 1.0 163 1.0 210 1.0 136 137 138 139 140 142 1.5 143 2.0 144 2.0 145 2.0 141 143 1.0 158 1.0 170 1.0 175 1.0 142 389 1.0 143 144 145 146 148 2.0 149 2.0 150 1.5 151 1.5 147 149 1.0 172 1.0 177 1.0 249 1.0 148 391 1.0 149 150 151 389 1.0 152 153 2.0 154 2.0 155 2.0 353 1.0 153 154 386 1.0 155 391 1.0 156 157 2.0 158 2.0 159 2.0 317 1.0 157 158 159 160 161 2.0 162 2.0 163 2.0 321 1.0 161 388 1.0 162 196 1.0 163 164 165 2.0 166 2.0 318 1.0 349 1.0 165 166 388 1.0 167 168 2.0 169 2.0 170 2.0 308 1.0 168 386 1.0 169 170 171 172 2.0 173 2.0 313 1.0 354 1.0 172 173 386 1.0 174 175 2.0 176 2.0 177 2.0 309 1.0 175 176 223 1.0 177 178 180 2.0 181 2.0 182 2.0 343 1.0 179 180 1.0 203 1.0 206 1.0 344 1.0 180 181 182 183 185 2.0 186 2.0 187 2.0 188 2.0 184 186 1.0 202 1.0 207 1.0 213 1.0 185 186 187 188 189 191 2.0 192 2.0 193 2.0 194 2.0 190 192 1.0 209 1.0 215 1.0 295 1.0 191 192 193 194 195 197 2.0 198 2.0 199 2.0 200 2.0 196 198 1.0 205 1.0 211 1.0 197 198 199 200 201 202 2.0 203 2.0 327 1.0 348 1.0 202 203 204 205 2.0 206 2.0 207 2.0 325 1.0 205 206 207 208 209 2.0 210 2.0 211 2.0 320 1.0 209 210 211 212 213 2.0 214 2.0 215 2.0 323 1.0 213 214 261 1.0 215 216 218 2.0 219 2.0 220 2.0 221 2.0 217 219 1.0 242 1.0 248 1.0 252 1.0 218 219 220 221 222 224 2.0 225 1.5 226 1.5 227 2.0 223 225 1.0 244 1.0 250 1.0 224 225 226 389 1.0 227 228 230 2.0 231 2.0 232 2.0 233 2.0 229 231 1.0 240 1.0 246 1.0 303 1.0 230 231 232 233 234 236 2.0 237 2.0 238 2.0 358 1.0 235 236 1.0 241 1.0 253 1.0 359 1.0 236 237 238 239 240 2.0 241 2.0 242 2.0 328 1.0 240 241 242 243 244 2.0 245 2.0 246 2.0 310 1.0 244 245 281 1.0 246 247 248 2.0 249 2.0 250 2.0 312 1.0 248 249 250 251 252 2.0 253 2.0 314 1.0 357 1.0 252 253 254 256 2.0 257 2.0 258 2.0 259 2.0 255 257 1.0 289 1.0 294 1.0 299 1.0 256 257 258 259 260 262 2.0 263 2.0 264 2.0 265 2.0 261 263 1.0 291 1.0 296 1.0 262 379 1.0 263 264 265 266 267 2.0 268 2.0 269 2.0 363 1.0 267 268 393 1.0 269 379 1.0 270 272 2.0 273 2.0 274 2.0 275 2.0 271 273 1.0 288 1.0 300 1.0 306 1.0 272 395 1.0 273 274 275 276 277 2.0 278 2.0 279 2.0 360 1.0 277 278 381 1.0 279 395 1.0 280 282 2.0 283 2.0 284 2.0 285 2.0 281 283 1.0 298 1.0 304 1.0 282 283 284 285 286 287 2.0 288 2.0 289 2.0 322 1.0 287 393 1.0 288 289 290 291 2.0 292 2.0 324 1.0 326 1.0 291 292 393 1.0 293 294 2.0 295 2.0 296 2.0 319 1.0 294 295 296 297 298 2.0 299 2.0 300 2.0 316 1.0 298 299 300 301 302 2.0 303 2.0 304 2.0 311 1.0 302 381 1.0 303 304 305 306 2.0 307 2.0 315 1.0 361 1.0 306 307 381 1.0 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 384 1.0 366 384 1.0 367 386 1.0 368 385 1.0 369 387 1.0 370 387 1.0 371 388 1.0 372 379 1.0 373 382 1.0 374 382 1.0 375 380 1.0 376 383 1.0 377 383 1.0 378 381 1.0 379 380 381 382 383 384 385 386 387 388 389 390 391 1.0 391 392 393 1.0 393 394 395 1.0 395 396 398 1.0 397 398 1.0 398 399 400 1.0 400 401 402 1.0 402 403 404 2.0 408 1.5 417 1.0 404 405 1.5 409 1.0 405 406 1.5 410 1.0 406 407 2.0 411 1.0 407 408 1.5 412 1.0 408 413 2.0 409 410 411 412 413 414 1.0 415 1.5 414 415 416 1.0 417 1.5 416 417 B 401 417 S 17 -0.100000 B 402 399 S 9 -0.100000 下面是我log文件报错内容。 Cartesian Forces: Max 0.023185436 RMS 0.001551466 Leave Link 716 at Tue Nov 17 03:22:42 2020, MaxMem= 6039797760 cpu: 0.6 (Enter /public/software/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084627845 RMS 0.008557914 Search for a local minimum. Step number 3 out of a maximum of 467 on scan point 1 out of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .99985D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 1 ITU= 0 -1 0 Use linear search instead of GDIIS. Generate structures for explicit line search Point E(MM,Real) E(MM,Model) E(QM,Model) E(Total) 1 -1.500 24.35300940 7.12035497 NaN NaN g09 job started: Tue Nov 17 02:18:34 CST 2020 g09 job finished: Tue Nov 17 03:22:55 CST 2020 Elapsed time: 3861 |
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