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.精选范本AlistoferrormessagesandpossiblesolutionsGaussiancalculationscanfailwithvariouserrormessages.Someerrormessagesfrom.outand.logfiles-andpossiblesolutions-havebeencompiledheretofacilitateproblemsolving.Thesearedividedinto:Syntaxandsimilarerrors语法类错误Memoryandsimilarerrors内存类错误Convergenceproblems不收敛错误Errorsinsolventcalculations溶剂中的计算错误Errorsinlogfiles错误文件ERRORMESSAGESINOUTPUTFILESSyntaxandsimilarerrors:EndoffileinZSymb.ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/l101.exeSolution:Theblanklineafterthecoordinatesectioninthe.inpfileismissing.(输入文件空行丢失)Unrecognizedlayer"X".（不识别层X）ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/l101.exeSolution:Errorduetosyntaxerror(s)incoordinatesection(checkcarefully).Iferroris"^M",itiscausedbyDOSend-of-linecharacters(e.g.ifcoordinateswerewrittenunderWindows).Remove^Mfromlineendsusinge.g.emacs.Toprocess.inpfilesfromcommandline,usesed-i's/^M//'File.inp(Important:commanddoesnotworkif^Miswrittenascharacters-generate^Moncommandlineusingctrl-Vctrl-M).QPERR---ASYNTAXERRORWASDETECTEDINTHEINPUTLINE.Solution:Check.inpcarefullyforsyntaxerrorsinkeywordsRdChkP:UnabletolocateIRWF=0Number=522.ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/l401.exeorFileIOoperationonnon-existentfile.[...]ErrorterminationinNtrErr:NtrErrCalledfromFileIO.Solution:Operationon.chkfilewasspecified(e.g.geom=check,opt=restart),but.chkwasnotfound.Checkthat:%chk=wasspecifedin.inp.chkhasthesamenameas.inp.chkisinthesamedirectoryas.inprunscripttransports.chktotemporaryfolderuponjobstart.Runscriptsdownloadedhereshoulddothis.ThecombinationofmultiplicityNandMelectronsisimpossible.（多重性）ErrorterminationviaLnk1ein/global/apps/gaussian/g03.e01/g03/l301.exeSolution:Eitherthechargeorthemultiplicityofthemoleculewasnotspecifiedcorrectlyin.inp.（电荷和多重性指定错误）Memoryandsimilarerrors:Out-of-memoryerrorinroutineRdGeom-1(IEnd=1200001MxCore=2500)Use%mem=NMWtoprovidetheminimumamountofmemoryrequiredtoco
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