A list of error messages and possible solutions
Gaussian calculations can fail with various error messages. Some error messages from .out and .log files - and possible solutions - have been compiled here to facilitate problem solving.
The are divided into:
Syntax and similar errors 语法类错误
Memory and similar errors 内存类错误
Convergence problems 不收敛错误
Errors in solvent calculations 溶剂中的计算错误
Errors in log files 错误文件
ERROR MESSAGES IN OUTPUT FILES
檐字组词>简单的绕口令Syntax and similar errors:End of file in ZSymb.
Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/Solution: The blank line after the coordinate ction in the .inp file is missing. (输入文件空行丢失)
Unrecognized layer "X".（不识别层X）
Error termination via Lnk1e in /global/apps/gaussian/g03.e01/Solution: Error due to syntax error(s) in coordinate ction (check carefully). If error is "^M", it is caud by DOS end-of-line characters (e.g. if coordinates were written under Windows). Remove ^M from line ends emacs. To process .inp files from command line, u d -i 's/^M//' File.inp (Important: command does not work if ^M is written as characters - generate ^M on command line using ctrl-V ctrl-M).
QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
Solution: Check .inp carefully for syntax errors in keywords 白银etf持仓量
RdChkP: Unable to locate IRWF=0 Number= 522.
Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/ or
FileIO operation on non-existent file.
[...] Error termination in NtrErr:
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NtrErr Called from FileIO.Solution: Operation on .chk file was specified (e.g. geom=check, opt=restart), but .chk was not found. Check that:
%chk= was specifed in .inp
.chk has the same name as .inp
.chk is in the same directory as .inp
run script transports .chk to temporary folder upon job start. Run scripts downloaded here should do this.
The combination of multiplicity N and M electrons is impossible.（多重性）
Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l301.exeSolution: Either the charge or the multiplicity of the molecule was not specified correctly in .inp.（电荷和多重性指定错误）
Memory and similar errors: Out-of-memory error in routine RdGeom-1 (IEnd= 1200001 MxCore= 2500)
U %mem=N MW to provide the minimum amount of memory required to complete this step
Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/ or
Not enough memory to run CalDSu, short by 1000000 words.
Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/ or
[...] allocation failure: （表示配分失败）
Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/舞台设计Solution: Specify more memory in .inp (%mem=Nmb). Possibly, also increa pvmem value in run script. Especially solvent calculations can exhibit allocation failures and explicit amounts of memory should be specified.
galloc: could not allocate memory.（无法分配内存）
Solution: The %mem value in .inp is higher than pvmem value in run script. Increa pvmem or decrea %mem.
Probably out of disk space(磁盘空间). Write error in NtrExt1 Solution: /scratch space is most likely full. Delete old files in temporary folder.
Convergence problems: Density matrix is not changing but DIIS error= 1.32D-06 CofLast= 1.18D-02.（收敛问题）
The SCF is confud. Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/linda-exe/l女性经常吃大蒜的好处Solution: Problem with DIIS. Turn i
t off completely, e.g. using SCF=qc, or partly by using SCF=(maxconventionalcycles=N,xqc), where N is the number of steps DIIS should be ud (e SCF keyword).
Convergence criterion not met. SCF Done: E(RHF) = NNNNNNN A.U. after 129 cycles
[...] Convergence failure -- run terminated. Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/linda-exe/Solution: One SCF cycle has a default of maximum 128 steps, and this was exceeded without convergence achieved. Possible solution: In the route ction of input file, specify SCF=(MaxCycle=N), where N is the number of steps per SCF cycles. Alternatively, turn of DIIS (e.g. by SCF=qc) (e SCF keyword).如何清炖排骨
Problem with the distance matrix.（距离矩阵）
梦见屎是什么意思
Error termination via Lnk1e in /pkg/gaussian/g03/l202.exe Solution: Try to restart optimization from a different input geometry. （重新不同几何异构体的输入优化）
New curvilinear step not converged（新曲线步骤不收敛）. Error imposing constraints
Error termination via Lnk1e in /pkg/gaussian/g03/
Solution: Problem with constrained coordinates (e.g. in OPT=modredun calculation). Try to restart optimization from a slightly different input geometry. （一种稍微不同的输入几何）
Optimization stopped. -- Number of steps exceeded, NStep= N
[..] Error termination request procesd by link 9999.
Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/ Solution: Maximum number of optimization steps is twice the number of variables to be optimized.
Try increasing the value by specifying OPT=(MaxCycle=N) in .inp file, where N is the number of optimization steps (e OPT keyword). Alternatively, try to start optimization from different geometry.
