Gaussian Common Errors and Solutions

June 06, 2021 • Zhe Wang

! 2021 · # Gaussian # Computation

Please use “Searching” function of your browser to quickly Jnd what you want. Click the error message in
table can get you to the solution directly. Last update at 2024-2-8. This blog is summarized from several web
informations I collected. Some views are my own. Sources:1, 2 (by liyuanhe).)

Link Error Message

ntrex1
L1 Illegal ITpye or MSType generated by parse
QPErr
End of Jle in Zsymb
Found a string as input
There are no atoms in this input structure
L101 Symbol not found in Z-matrix
Variable index is out of range (Case 1)
Variable index is out of range (Case 2)
Attempt to redeJne unrecognized symbol
Error imposing constraints
FormBX had a problem
L103 Maximum of*** iterations exceeded in RedStp
Linear search skipped for unknown reason
Inconsistency: ModMin= N Eigenvalue= MM
L108 Variable has invalid number of steps
L114 Error in INITNF
© Copyright 2024 Zhe Wang. From WPI-iCeMS, Kyoto University. Last updated: April 02, 2024.
Delta-x Convergence NOT Met
L123
GS2 Optimization Failure
Problem with the distance matrix
Atom too close
L202
Change in point group or standard orientation
FOPT requested but NVar= XX while NDOF= YY
End of Jle reading basis center
EOF while reading ECP pointer card
Atomic number out of range for basis set
No Q value available
The combination of multiplicity and electrons is impossible
L301
Unable to choose the S8 parameter
No RCov radius available
No C6 coehcient available
Unrecognized atomic symbol
Inconsistency #2 in MakNEB
L401 Unable to project read-in occupied orbitals
L402 MM microiterations failed
Convergence failure –run terminated
L502 Inaccurate quadrature in CalDSu

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 L508 Convergence failure
L602 GetVDW: no radius for atom
L716 Error on Z-matrix card
Excessive mixing of frozen core and valence orbitals
L801
Fatal Problem
L906 KLT.ge.NIJTC in GetRSB
L913 MAX. CYCLES
L914 CISAX needs XXXXX more words of memory
Inaccurate quadrature in CalDSu
No func 3rd derivs
L1002
NIJ > Max2 in MMCore
XXXXX words are not enough for AlAXAO
Wrong number of Negative eigenvalues
L9999 Number of steps exceeded
Determination of dummy atom variables in Z-matrix conversion failed
Erroneous write
Error imposing constraints
malloc failed
Other
galloc: could not allocate memory
No such Jle or directory
Files in the Gaussian directory are world accessible

ntrex1
Description

%chk=C:\Gaussian\jobs\TS.chk
ntrex1

Explanation

Gaussian can not access the speciJed path.

Fixing

Check your input Jle, change the path correctly.

Illegal ITpye or MSType generated by parse

Description

----------
#p sp freq
----------
Illegal ITpye or MSType generated by parse.
Error termination via Lnk1e in l1.exe

Explanation

This is an input error. Routine section has illegal speciJcation. In this example, sp can not use with freq at same time.

Fixing

Check your input Jle, use correct keywords and routine line speciJcation.

QPErr

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 Description

------------------
#p m06-2x/6-31g(d)
------------------
QPErr --- A syntax error was detected in the input file.
#p M06-2X/6-31G(d)
'
Last state= "GCL"
TCursr= 3656 LCursr= 7
Error termination via Lnk1e in l1.exe

Explanation

This is an input error. Keyword or syntax error(s) occurred in input Jle, the error is marked with ‘.

Fixing

Check your input Jle, use correct keyword and syntax.

End of Jle in ZSymb

Description

C -1.21995 2.13345 0.
End of file in ZSymb.
Error termination via Lnk1e in l101.exe

Explanation

This is an input error. Gaussian can not Jnd the Z-matrix. There are two common causes:

1. You may have omitted the blank line at the end of the geometry speciJcation.
2. You may have intended to get the Z-matrix and parameters from the checkpoint Jle, but forgot to type geom=check .

Fixing

Add a blank line at the end of Jle or add geom=check .

Found a string as input

Description

Wanted an integer as input.

Found a string as input.
H 0. 0. 0.
?
Error termination via Lnk1e in l101.exe

or

Symbolic Z-matrix:
End of file in GetChg.
Error termination via Lnk1e in l101.exe.

Explanation

This is an input error. Gaussian can not interpert charge/multiplicity line: ask for an interger but string was given. There are two common
causes:

1. You may forget to write the charge/multiplicity line.

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 2. Is the title line is forgetten when using geom=modify , then Gaussian interperts the charge/multiplicity line as the title, and then tries
to interpert the variable list as the charge/multiplicity line.

Fixing

Check your input Jle, add the charge/multiplicity line or title.

There are no atoms in this input structure

Description

-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1

Input Error Input Error Input Error Input Error Input Error Input Error

There are no atoms in this input structure !

Please fix the molecule specification section of your input and try again.

Input Error Input Error Input Error Input Error Input Error Input Error

Error termination via Lnk1e in l101.exe

Explanation

This is an input error. Gaussian can not Jnd the molecule speciJcation section. There are two common causes:

1. Something happened when making input Jle that no molecule speciJcation section is included.
2. You may have intended to get the Z-matrix and parameters from the checkpoint Jle, but forgot to type geom=check .

Fixing

Check your input Jle, add molecule speciJcation section or add geom=check .

Symbol not found in Z-matrix

Description

Symbol "H3NNN" not found in Z-matrix.

Error termination via Lnk1e in l101.exe.

Explanation

This is an input error. You have typed in a variable name (in the above example, H3NNN ) that is not in the Z-matrix.

Fixing

Either type the correct symbol, or add it to the Z-matrix, as appropriate.

Variable index is out of range (Case 1)

Description

Variable index of 3000 on card 15 is out of range, NVar= 42.

Termination in UpdVr1.
Error termination via Lnk1e in l101.exe.

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 Explanation

This is an input error. You forgot to add a variable in your Z-matrix to your list. In the above example, it is a variable which deJnes atom
#15.

Fixing

Add the variable.

Variable index is out of range (Case 2)

Description

Unknown center X
Error termination via Lnk1e in l101.exe.

Explanation

This is an input error. You are trying to deJne an atom in a Z-matrix using another non-existent atom (in the above example, X)

Fixing

Fix the atom name.

Attempt to redeJne unrecognized symbol

Description

O2WXC 90.
Attempt to redefine unrecognized symbol "O2WXC".
Error termination via Lnk1e in l101.exe.

Explanation

This is an input error. You are attempting a geom=modify , but a variable whose value you are attempting to replace is not in the
checkpoint Jle.

Fixing

Either specify the correct checkpoint Jle or the correct variable.

Error imposing constraints

Description

Iteration 96 RMS(Cart)= 0.00000206 RMS(Int)= 0.00542712

Iteration 97 RMS(Cart)= 0.00000193 RMS(Int)= 0.00542766
Iteration 98 RMS(Cart)= 0.00000180 RMS(Int)= 0.00542817
Iteration 99 RMS(Cart)= 0.00000169 RMS(Int)= 0.00542865
Iteration100 RMS(Cart)= 0.00000158 RMS(Int)= 0.00542909
New curvilinear step not converged.
Error imposing constraints
Error termination via Lnk1e in l103.exe

Explanation

Performing calculations that require restricted optimization (e.g., F and S with opt=modredundant , QST2 , etc.), Optimizer does not know
how to take the structural initial guesses under the current constraints.

Fixing

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 1. If QST2 is used, try TS(Berny) or QST3 .
2. If doing opt=modredundant calculations, use smaller step size, or modify the initial geometry.
3. If doing fopt calculation, make a bit change on geometry and re-submit to calculation.

FormBX had a problem

If you got error message like following:

Bend failed for angle 1 - 11 - 3

Tors failed for dihedral 9 - 1 - 11 - 3
Tors failed for dihedral 10 - 1 - 11 - 3
Tors failed for dihedral 12 - 1 - 11 - 3
Tors failed for dihedral 14 - 3 - 11 - 1
Tors failed for dihedral 17 - 3 - 11 - 1
FormBX had a problem.
Error termination via Lnk1e in l103.exe

or

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Linear angle in Bend.
Error termination via Lnk1e in l103.exe

or

NTrRot= -1 NTRed= 798 NAtoms= 66 NSkip= 606 IsLin=F

Error in internal coordinate system.
Error termination via Lnk1e in l103.exe
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Linear angle in Tors.
Error termination via Lnk1e in l103.exe

or

NTrRot= -1 NTRed= 798 NAtoms= 66 NSkip= 606 IsLin=F

Error in internal coordinate system.
Error termination via Lnk1e in l103.exe

Explanation

The internal coordinates have inherent limitations, and this problem may occur when several atoms line up exactly during the optimization
process.

Fixing

1. Using opt=cartesian :This method solves the problem completely in principle, but opt=cartesian increases the number of steps
needed to optimize to the corresponding minima in most cases. If the system is not very time-consuming, this keyword can be used
directly until the optimization converged. If the system is time-consuming, you can use opt=cartesian , after 2 or 3 optimization
steps, save the optimized structure, redo the optimization with default opt method. Please be noted that, this method is not suitable
when using opt=modredundant keyword.
2. Sometimes re-opt the Jnal structure directly can solve this problem, Gaussian actually adds some linear bend automatically for
atoms close to the line, but it doesn’t always work.

Maximum of*** iterations exceeded in RedStp

Desciption

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 ...
Eigenvalues --- NaN NaN NaN NaN NaN
...

Maximum of*** iterations exceeded in RedStp.

Error termination via Lnk1e in l103.exe

Explanation

This error is seems to be a bug of Gaussian somehow when doing freq job. Frequencies gave NaN instead of numbers.

Fixing

Take the structure in the last step of geometry optimization, and submit the structure for opt freq again.

Linear search skipped for unknown reason

Description

RFO could not converge Lambda in 999 iterations.

Linear search skipped for unknown reason.
Error termination via Lnk1e in l103.exe.

Explanation

The rational function optimization was not successful during a linear search. Most likely the Hessian is no longer valid.

Fixing

Restart optimization using opt=calcFC .

Inconsistency: ModMin= N Eigenvalue= MM

Description

For example:

RFO step: Lambda0=4.023893503D-03 Lambda= 2.81557541D-03.

Inconsistency: ModMin= 2 Eigenvalue= 5.22434259D-04.
Error termination via Lnk1e in l103.exe.

Explanation

This error sometimes occurs when doing transition state optmization using opt=QST2 or opt=QST3 .

Fixing

Try to switch to opt=TS method for transition state optmization.

Variable has invalid number of steps

Description

Scan the potential surface.

Variable Value No. Steps Step-Size
-------- ----------- --------- ---------
Variable 1 has invalid number of steps -1.
Error termination via Lnk1e in l108.exe.

Explanation

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 This is an input error. You are attempting to do a generate rigid potential energy scan. Most likely, you have two blank lines instead of one
between the Z-matrix and the variables.

Fixing

Delete the extra blank line.

Error in INITNF
NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-
NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH
INITIALIZATION PASS

************************************************
** ERROR IN INITNF. NUMBER OF VARIABLES ( 0) **
** INCORRECT (SHOULD BE BETWEEN 1 AND 50) **
************************************************

Error termination via Lnk1e in l114.exe

Explanation

Optimization using a non-resolved gradient method without explicitly declaring variables, like CCSD(T).

Fixing

Try to use other methods.

Delta-x Convergence NOT Met

Description

Delta-x Convergence NOT Met

Maximum number of corrector steps exceeded.
Error termination via Lnk1e in l123.exe

Explanation

Convergence did not meet in default iteration cycles, always happen in IRC calculations.

Fixing

Add maxcycl=N in IRC keywords to increasing the number of cycles. If not work, use other algorithms to compute IRC like IRC=LQA .

GS2 Optimization Failure

Description

GS2 Optimization Failure.

Error termination via Lnk1e in l123.exe

Explanation

The default IRC algorithm, HPC in Gaussian needs to be recalibrated in order to smooth the curve, but it often has the problem of non-
convergence of the correction step. When switching to the GS2 algorithm, its restricted optimization sometimes does not converge either.

Fixing

Use IRC=LQA might be the best choice (from Z. Wang’s experience).

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 Problem with the distance matrix
Description

Small interatomic distances encountered: 6 1 7 2 8 3 9 4 10 5

Problem with the distance matrix.
Error termination via Lnk1e in l202.exe

Explanation

This can be an input error. At least two atoms are too close together, with the list given above. Rarely, this can be a program error,
particularly when one of the distances is NaN. This can happen when trying to optimize diatomics and you start of with too large a
distance.

Fixing

You will need to check variables and the Z-matrix of the atoms in question to make sure there are no atoms close together. This can be a
result of a missing minus sign in a torsion angle for molecules with planes of symmetry, in which the two atoms related by the plane of
symmetry are now conincident, that is, they have distance 0 between them.

Atom too close

Description

Small interatomic distances encountered:

2 1 5.00D-02
Atom too close.
Error termination via Lnk1e in l202.exe

Explanation

There are at least two atoms have very close distance (longer than 0 but much smaller than a normal distance).

Fixing

Check your structure. If the short distance is necessary for some reason, use geom=nocrowd to pass the atomic distance check.

Change in point group or standard orientation

Description

Stoichiometry CdH14O7(2+)
Framework group C2[C2(CdO),X(H14O6)]
Deg. of freedom 30
Full point group C2 NOp 2
Omega: Change in point group or standard orientation.

Error termination via Lnk1e in l202.exe.

Explanation

During the optimization process, either the standard orientation or the point group of the molecule has changed. If the former, a
visualization program will show this as a sudden vipping of the structure, typically by 180 degrees. This error is a lot less common since
Gaussian 03 was released.

Fixing

1. This can indicate that your Z-matrix is not correctly speciJed, if you go from a point group (e.g.: C2v) to a subgroup of the point
group (C2 or Cs or C1).
2. If the point group here is correct, it could indicate that your starting structure had too high symmetry and you should desymmetrize
it.

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 3. Rarely: If the point group here is incorrect (of higher symmetry), then your Z-matrix should be reformulated with more symmetry.
4. If you don’t care about symmetry, then you could turn symmetry completely off.

FOPT requested but NVar= XX while NDOF= YY

Description

FOPT requested but NVar= 29 while NDOF= 15.

Error termination via Lnk1e in l202.exe.

Explanation

You have requested a full optimization (FOpt), including checking the variables to make sure the correct number are present. The check
indicates that there is an error.

Fixing

If NDOF is less than NVar, then it means that the molecule is being run in a lower symmetry than it actually is, and you should consider
running it with higher symmetry. If NVar is less than NDOF, it usually means that your Z-matrix has too many constraints, not appropriate
to the actual symmetry. You can bypass the check using Opt instead of FOpt, but this is not recommended.

End of Jle reading basis center

Description

End of file reading basis center.

Error termination via Lnk1e in l301.exe

Explanation

This is an input error. You are attempting to read in a general basis set but you forgot to put in the basis set.

Fixing Put in the basis set, or remove the gen from the route line and specify an internal basis set.

EOF while reading ECP pointer card

Description

EOF while reading ECP pointer card.

Error termination via Lnk1e in l301.exe

Explanation

This is an input error. The effective core potential (ECP) was omitted.

Fixing

Add the deJnition for the ECP, if you already diJned ECP, check whether you omitted the blank line between basis sets and the ECP-
deJnition.

Atomic number out of range for basis set

Description

Rotational constant (GHz): 0.0817250 0.0474806 0.0408748

Standard basis: 6-31G(d) (6D, 7F)
Atomic number out of range for 6-31G basis set.
Error termination via Lnk1e in l301.exe

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 Explanation

Current geometry included atoms which are not supported by current basis set. For example, the 6-31G basis set only support H-Kr.

Fixing

Use other basis set.

No Q value available
Description

R6DQ: No Q value available for IA= 0

Error termination via Lnk1e in l301.exe

Explanation

Ghost atom Bq could not calculated with dispersion correction like em keyword and DFT functionals which including dispersion correction
like wb97XD , B97D .

Fixing

When ghost atom is needed in calculations, do not use em or empiricaldispersion keywords. If DFT functionals like wb97XD must be
used, include IOp(3/124)=4 keyword to force the program not use dispersion correction.

The combination of multiplicity and electrons is impossible

Description

Standard basis: 6-31G(d) (6D, 7F)

Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
The combination of multiplicity 1 and 1 electrons is impossible.
Error termination via Lnk1e in l301.exe

Explanation

The combination of multiplicity and electrons is illegal. As in this example, 1 electron has spin multiplicity of double (2), it could not be
assigned as singlet (1).

Fixing

Check the charge and spin multiplicity is correct or not, remember that: Spin multiplicity = N(alpha electons) - N(beta electrons) + 1. If you
found the combination of atoms and charge is correct but multiplicity is wrong, please check your input Jle with text editor, Jnd whether ?
s is included in the molecule speciJcation section, if yes, delete it/them.

Unable to choose the S8 parameter

IExCor= 408 DFT=T Ex=B Corr=PW91 ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6DS8: Unable to choose the S8 parameter, IExCor= 408 IXCFnc= 0 ScaHFX= 0.000000 IDFTD=4
Error termination via Lnk1e in l301.exe

Explanation

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 When using empiricaldispersion=GD3 or GD3BJ , the program does not have the dispersion correction parameters for the
corresponding DFT functions.

Fixing

1. Make sure you are using the correct functions with D3(BJ) correction. For example, the Minnesota functionals series does not
support D3BJ.
2. Use another functions, or do not use dispersion correction.
3. Custom dispersion correction parameters from reported articles.

No RCov radius available & No C6 coehcient available

Discription

Integral buffers will be 262144 words long.

Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6DC6: No C6 coefficient available for IA= 96
Error termination via Lnk1e in l301.exe

or

Integral buffers will be 262144 words long.

Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6DRCv: No RCov radius available for IA= 96
Error termination via Lnk1e in l301.exe

Explanation

When using dispersion correction or DFT functions with built-in dispersion correction, but the program does not have the parameters for
speciJed elements.

Fixing

Use DFT-D3 or disable dispersion correction.

Unrecognized atomic symbol

Description

General basis read from cards: (6D, 7F)

Unrecognized atomic symbol ic2

Error termination via Lnk1e in l301.exe.

Explanation

You are reading in a general basis set, but the atom speciJed (in the above example, ic2) does not match any standard atomic symbol.
This can also happen in a link job if a previous step uses default coordinates (which wipes the Z-matrix) and then you try to modify the Z-
matrix with geom=modify . The Z-matrix variable section is ignored, but Gaussian may attempt to interpret it as basis set information.

Fixing

Type in the correct atomic symbol.

Inconsistency #2 in MakNEB
Description

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 Standard basis: 3-21G (6D, 7F)
Inconsistency #2 in MakNEB.
Error termination via Lnk1e in l301.exe.

Explanation

This is an input error. You have had a change in point group, and you speciJed iop=(2/15=4,2/16=2,2/17=7) to try to avoid program
crashing.

Fixing

Be very careful with iop , or remove altogether.

Unable to project read-in occupied orbitals

Description

Initial guess read from the checkpoint file:

BiAq7_3+_C2.chk
Unable to project full set of read-in orbitals.
Projecting just the 36 occupied ones.
Unable to project read-in occupied orbitals.
Error termination via Lnk1e in l401.exe.

Explanation

You are reading in a molecular-orbital guess from the checkpoint Jle, but the projection from the old to the new basis set has failed. This
can happen if certain pseudopotential basis sets (CEP-121G*) are used with polarization functions where no polarization functions
actually exist. In some cases Gaussian uses placeholder polarization functions with zero exponent.

Fixing

1. Don’t use CEP-121G*, use CEP-121G for the elements in question. They are the same for many elements.
2. A workaround is not to use the guess.

MM microiterations failed
Description

MM microiterations failed.
Error termination via Lnk1e in l402.exe

Explanation

The initial geometry is bad, the intermolecular distance is too close, and it may cause misjudgment of the bonding relationship.

Fixing

Modify the initial geometry.

Convergence failure –run terminated

Description

Convergence failure --run terminated.

Error termination via Lnk1e in l502.exe

Explanation

The SCF (self-consistent Jeld) procedure has failed to converge.

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 Fixing

Please check this post for solutions towards SCF not converged problem.

Inaccurate quadrature in CalDSu

Inaccurate quadrature in CalDSu.
Error termination via Lnk1e in l502.exe

or

Inaccurate quadrature in CalDSu.

Error termination via Lnk1e in l1002.exe

Explanation

The integral not enough, under DFT calculations with some basis sets.

Fixing

Check the input Jle, whether there was some miss in basis set or unreasonable structure. If not, use one of following keywords:

1. int=ultrafine (default in Gaussian 16), or int=grid=300590 .

2. SCF=novaracc .
3. guess=INDO .
4. If not work, use (1)~(3) at same time.

Convergence failure
Description

Density matrix breaks symmetry, PCut= 6.91D-03

Density matrix has no symmetry -- integrals replicated.
Iteration 80 EE= -1377.03506721338 Delta-E= -0.001137227868 Grad=4.268D-02
Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
Convergence failure.
Error termination via Lnk1e in l508.exe

Explanation

SCF not converged when QC method was used.

Fixing

Delete keywords like SCF=QC , SCF=XQC , SCF=YQC and submit to calculation again.

GetVDW: no radius for atom

Description

FitSet: NAtFit= 76 NAtPot= 76 NAtFrz= 0 MDM= 80 TotChg= 0.00000

Merz-Kollman atomic radii used.
GetVDW: no radius for atom 2 atomic number 29.
Error termination via Lnk1e in l602.exe.

Explanation

The radius of the corresponding element is not built-in when Jtting the electrostatic potential using pop=CHELPG .

Fixing

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 Use readradii in pop and write the element name and speciJed van der Waals radius at the end of the input Jle.

Error on Z-matrix card

Description

At the end of your output, you get a line such as:

Error termination via Lnk1e in l716.exe

The lines above will be a Z-matrix, above which will contain lines such as:

Error on Z-matrix card number 9

angle Alpha is outside the valid range of 0 to 180.
Conversion from Z-matrix to cartesian coordinates failed:
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
...
9 9 H 8 0.962154( 8) 1 -1.879( 16) 2 0.000( 23) 0
...

Explanation

Error in Z-materix description. In this example, it means that the Gaussian job terminated abnormally because an angle x in the Z-matrix
changed to become outside the allowed range of 0 < x < 180.

Fixing

This can happen if there are large geometry changes in a molecule, especially one composed of interacting fragments. Re-deJne the Z-
matrix, or use a different coordinate system.

Excessive mixing of frozen core and valence orbitals

Description

Largest valence mixing into a core orbital is 5.06D-01

Largest core mixing into a valence orbital is 4.89D-01
Excessive mixing of frozen core and valence orbitals.
Error termination via Lnk1e in l801.exe

Explanation

Gaussian will do frozen core approximation on post-HF, doubly-hybrid functions and TD-SCF calculations, this approximation sometimes
introduced error.

Fixing Try following 2 methods:

1. Use (full) option in keyword, for example, MP2 -> MP2(full), CCSD(T) -> CCSD(T,full).
2. Use IOp(8/11=1) to ignore the frozen core error. DO NOT forget to check whether the result if reasonable or not after calculation.

Fatal Problem
Description

**** Fatal Problem: The smallest alpha delta epsilon is -0.78537370D-01

Error termination via Lnk1e in l801.exe.

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 Explanation

In TDDFT, post-HF, when doing the integral transform involving the energy difference of the molecular orbitals as the denominator, if the
molecular orbital gap is too small, the denominator is close to 0, and the result is a large number, which will lead to the problem of
numerical instability.

Fixing

Since no reproducible example could be found, the following solutions are only speculative and not fully veriJed.

1. IOp(8/11=1) prevents the task from being terminated as soon as this warning occurs, and only prints out the warning and
proceeds to the next operation. But remember to check the reasonableness of the result yourself.
2. Changing the DFT function to one with a higher HF component may solve the problem (increase the gap).

KLT.ge.NIJTC in GetRSB
Description

(rs|ai) integrals will be sorted in core.

KLT.ge.NIJTC in GetRSB.
Error termination via Lnk1e in l906.exe.

Explanation

The MP2 calculation has failed. It may be related to the pseudopotential problem above.

Fixing

Don’t use CEP-121G*, use CEP-121G for the elements in question. They are the same for many elements.

MAX. CYCLES
Description

In CCSD, CCSD(T) and CISD calculations:

Iteration Nr. 50
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.0812478D-03 conv= 1.00D-05.
RLE energy= -0.0380878830
DE(Corr)= -0.37790236E-01 E(CORR)= -1.1531999202 Delta=-1.55D-03
NORM(A)= 0.10071894D+01
*************
*MAX. CYCLES*
*************
Largest amplitude= 4.58D-02
Error termination via Lnk1e in l913.exe

or

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 *************
*MAX. CYCLES*
*************
***************************************************************
Dominant configurations:
***********************
Spin Case I J A B Value
AA 1 3 -0.354624D+01
......
ABAB 1 1 23 23 0.147097D+00
Largest amplitude= 1.84D+01
Error termination via Lnk1e in l913.exe.

Explanation

Gaussian solves CISD, CCSD and CCSD(T) using some iterative method, and that iterative process failed to converge, either within the
default cycle (50 steps) or within a set cycle.

Fixing

As shown in the line marked by >>>> below, the CCSD / CISD correlation energy DE(corr) after each iteration will be output during the
calculation process, and the CCSD will also output the energy change of the current iteration. It is necessary to observe whether there is a
stable convergence of the former to a certain value, and whether the latter is converging to 0 to determine whether there is a trend of
convergence or not.

**********************
DD1Dir will call FoFMem 1 times, MxPair= 380
NAB= 190 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.2424967D-05 conv= 1.00D-05.
RLE energy= -1.1041652032
>>> DE(Corr)= -1.1041652 E(CORR)= -236.55647322 Delta=-7.56D-08
NORM(A)= 0.11814199D+01
Iteration Nr. 12
**********************

If the above energies have a tendency to converge, increase the maximum value of CCSD, CCSD(T), CISD iterative loop, the default is 50, it
should be larger than this value, such as CCSD(T, maxcyc=100) . If the energies oscillate, we should Jrstly check whether the structure
and the reference state are reasonable; in addition, we can try to Jne-tune the structure and change the basis set.

CISAX needs XXXXX more words of memory

Description

Iteration 1 Dimension 60 NMult 60

Cannot handle 2e integral symmetry, ISym2E=1.
CISAX needs 2533811 more words of memory.
Error termination via Lnk1e in l914.exe

Explanation

Memory is not enough for current calculation.

Fixing

Increase memory using %mem , or decrease the number of CPU core using %nprocshared .

No func 3rd derivs

Description

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 Isotropic polarizability for W= 0.000000 12.56 Bohr**3.
No func 3rd derivs with HSE.
Error termination via Lnk1e in l1002.exe.

Explanation

This task requires Gaussian to compute the hyperpolarizability using the LC-wPBE function. The polar task requires 3rd-order analytic
derivatives to compute the hyperpolarizability and the default assumption is that DFT methods have 3rd-order analytic derivatives.

Fixing

Use a method with third-order derivatives; or make the program compute 3rd-order analytic derivatives numerically.

SpeciJcally for calculating the polarizability using LC-wPBE:

1. Compute the polarizability α for the numerical method using polar=Numerical .

2. You can use the default polar keyword, which reports an error in calculating the hyperpolarizability β because LC-wPBE does not
have third-order derivatives, but before the error is reported, the polarizability α has actually been outputted (e.g., in the rows
indicated by the following paragraph, >>>> ).

FullF1: Do perturbations 1 to 3.
>>> SCF Polarizability for W= 0.000000:
>>> 1 2 3
>>> 1 0.311786D+02
>>> 2 0.214915D+01 0.273009D+02
>>> 3 -0.264577D-04 0.351431D-04 0.193900D+02
Isotropic polarizability for W= 0.000000 25.96 Bohr**3.
No func 3rd derivs with HSE.
Error termination via Lnk1e in l1002.exe.

NIJ > Max2 in MMCore

Description

Estimated number of processors is: 10

Inverted reduced A of dimension 2103 with in-core refinement.
NIJ > Max2 in MMCore.
Error termination via Lnk1e in l1002.exe.

Explanation

Known bug, Jxed from Gaussian 09 C.01.

Fixing

Use Gaussian 09 C.01 or newer version.

XXXXX words are not enough for AlAXAO

Description

Generate precomputed XC quadrature information.

Solving linear equations simultaneously, MaxMat= 72.
AlAXAO: NMat= 690 NPMax= 1 NPMax1= 0 MaxMat= 72.
33484188 words are not enough for AlAXAO.
Error termination via Lnk1e in l1002.exe.

Explanation

Memory is not enough for current calculation.

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 Fixing

Increase memory using %mem , or decrease the number of CPU core using %nprocshared .

Wrong number of Negative eigenvalues

Description

Error termination via Lnk1e in l9999.exe

This error requires checking the output Jle for additional information. Please search up from the end of output Jle for Optimization stop, in
a few pages above, the following lines appear:

Optimization stopped.
-- Wrong number of Negative eigenvalues: Desired= 1 Actual= 4
-- Flag reset to prevent archiving.

Explanation

Gaussian will check the number of negative frequency after Jnishing the TS optimization, if there is more than 1 negative frequency, the
calculation would be stopped.

Fixing

Use keyword opt=noeigen .

Number of steps exceeded

Description

Error termination via Lnk1e in l9999.exe

This error requires checking the output Jle for additional information. Please search up from the end of output Jle for Optimization stop, in
a few pages above, the following lines appear:

Optimization stopped.
-- Number of steps exceeded, NStep= 100
-- Flag reset to prevent archiving.

Explanation

This means that the Gaussian job terminated abnormally for some reason internal to Gaussian. The most common cause is that a
geometry optimization has not converged.

Fixing

Open the output Jle in GaussView, check whether the optimization steps is shaking. If not, redo the optimization with the last geometry,
and use keyword opt=maxcycle=n (n is 2 or 3 times of current number of step). On the other hand, if the answer is “yes”, try following
method:

1. Use different optimization method: opt=RFO , opt=GDIIS , opt=GEDIIS .

2. Use different coordinate system: opt=cartesian .
3. Modify the symmetry.
4. Try different DFT functions or basis set.

Determination of dummy atom variables in Z-matrix conversion

failed
Description

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 At the end of your output, you get lines such as:

Error termination request processed by link 9999.

Error termination via Lnk1e in l9999.exe.

and just before:

Determination of dummy atom variables in z-matrix conversion failed.

NNew= 6.03366976D+01 NOld= 5.07835896D+01 Diff= 9.55D+00

Explanation

The conversion from redundant internal coordinates to Z-matrix coordinates failed because of the dummy atoms. The geometry
optimization converged, but Gaussian couldn’t convert back to the input Z-matrix.

Fixing

You will have to make do with Cartesian coordinates.

Erroneous write
Description

Near the end of the output, it reads something similar to:

Erroneous write. write 122880 instead of 4239360.

fd = 3
Erroneous write. write 122880 instead of 4239360.
fd = 3
writwa
writwa: File exists

or

Erroneous write. write -1 instead of 3648000.

fd = 4
writwa
writwa: No space left on device

or

Erroneous write during file extend. write -1 instead of 8192

Probably out of disk space.
Write error in NtrExt1

Explanation

Typically, this occurs when you have run out of disk space. This could occur if you have exceeded your quota, if a disk is physically full, or
(more rarely) a network drive is unavailable because of a communication time out.

Fixing

1. Check your disk, and delete unnecessary Jles.

2. Your job may simply be too big to run on current hardware. Try using a smaller basis set.

Error imposing constraints

Description

At the end of your output, you get a line such as:

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 Error termination in NtrErr:
NtrErr Called from FileIO.

Above this, you have something like

Operation on file out of range.

FileIO: IOper= 2 IFilNo(1)=-19999 Len= 1829888 IPos= -900525056 Q= 4352094416

dumping /fiocom/, unit = 1 NFiles = 109 SizExt = 524288 WInBlk = 1024

defal = T LstWrd = 7437256704 FType=2 FMxFil=10000

Explanation

This typically happens when you try to retrieve something from the checkpoint Jle (with opt=readfc or guess=read or geom=allcheck
or geom=modify ) that is not there, either because you did not calculate it previously, or you ran out of disk space or time while running the
earlier job and the information needed wasn’t written to the checkpoint Jle.

Fixing

Re-calculate or type in the information required.

malloc failed
Description

malloc failed.: Resource temporarily unavailable

malloc failed.

Explanation

This is not strictly a Gaussian error. It typically means that the computer has run out of memory, perhaps because you asked for too much
memory in the %mem line.

Fixing

1. Reduce the amount speciJed with %mem .

2. Increase the amount of memory requested in the job script with --mem= .

galloc: could not allocate memory

Description

galloc: could not allocate memory

Explanation

This is a memory allocation error due to lack of memory. Gaussian handles memory in such a way that it actually uses about 1GB more
than %mem .

Fixing

The value for %mem should be at least 1 GB less than the value speciJed in the job submission script. Conversely, the value speciJed for -
-mem in your job script should be at least 1 GB greater than the amount speciJed in the %mem directive in your Gaussian input Jle. The
exact increment needed seems to depend on the job type and input details; 1 GB is a conservative value determined empirically.

No such Jle or directory

Description

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 PGFIO/stdio: No such file or directory
PGFIO-F-/OPEN/unit=11/error code returned by host stdio - 2.
File name = /home/g16/scratch/Gau-12345.inp
In source file ml0.f, at line number 181
0 0x42bb41
Error: segmentation violation, address not mapped to object

Explanation

The Jle named in the third line doesn’t exist, possibly because the containing directory does not exist. This happens, for example, if you set
GAUSS_SCRDIR to a directory that doesn’t exist.

Fixing

Create the directory with mkdir, or change the deJnition of GAUSS_SCRDIR to name an existing directory.

Files in the Gaussian directory are world accessible

Description

Entering Gaussian System, Link 0=.../g16

Files in the Gaussian directory are world accessible.
This must be fixed.

Explanation

Gaussian has no permission to execute.

Fixing

Add 750 permission to the Gaussian dictionary, command: chmod -R 750 /path/to/Gaussian

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