2021年1月23日发(作者：金融寡头)
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.-

These 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-

Syntax and similar errors:End of file in ZSymb.-

Error termination via Lnk1e in /global/apps/ga ussian/g03.e01/g03
/
Solution:
The blank line after the coordinate section in the .inp file is missing. (
输入文件空行
丢失
)

Unrecognized layer
（不识别层
X
）

Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/ution:
Error due to
syntax error
(s)
in coordinate section
(check carefully). If error is
is caused by DOS end-of-line characters (e.g. if coordinates were written under
Windows). Remove ^M from line ends using e.g. emacs. To process .inp files from
command line, use sed -i 's/^M//' (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 -

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:-

NtrErr Called from on: Operation on .chk file was specified (e.g.
geom=check, opt=restart), but .chk was not found. Check that:-

%chk= was specifed in .inp-

word.
.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)-

Use %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/

Solut ion:
Specify more memory in .inp (%mem=Nmb). Possibly, also increase 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. Increase
pvmem or decrease %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 confused. Error termination via Lnk1e in
/global/apps/gaussian/g03.e01/g03/linda- exe
/
Solution: Problem with DIIS.
Turn it 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 used (see SCF keyword). -

word.
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 section 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) (see SCF keyword).-

-


Problem with the distance matrix.-
（距离矩阵）

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 processed 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 (see OPT keyword). Alternatively, try to
start optimization from different geometry.-

-

Errors in solvent calculations: AdVTs1: ISph= 2543 is engulfed by JSph= 2544 but
Ae( 2543) is not yet zero!-

Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03
/
Solution:
Problem is related to building of the cavity in solvent calculations
（溶剂效应优化计
算错误）
. One possible solution is to change the cavity
（腔）
model (default in g03
word.