Greetings!

Are you sure that there are not problems with the scratch directory (size, location, etc...)? L302 is related to the calculation of overlap, kinetic, and potential integrals and that part usually writes some data into your disk, and that might be a setup problem.

Make sure to paste your output file here, so we can have a better picture of the error you are dealing with.

Thank you very much for your response Lucas Gian Fachini ,

This is the output of H2O, after the final calculation line it remains in the same state indefinitely.

Entering Link 1 = C:\G09W\l1.exe PID= 19920.

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This is part of the Gaussian(R) 09 program. It is based on

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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),

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---------------------------------------------------------------

Cite this work as:

Gaussian 09, Revision B.01,

M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,

M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,

G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,

A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,

M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,

Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,

J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,

K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,

K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,

M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,

V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,

O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,

R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,

P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,

O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,

and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.

******************************************

Gaussian 09: IA32W-G09RevB.01 12-Aug-2010

03-Jul-2024

******************************************

%nprocshared=2

Will use up to 2 processors via shared memory.

%chk=h2o-2.chk

-----------------------------------------------------

# opt freq b3lyp/6-311++g(d,p) geom=connectivity test

-----------------------------------------------------

1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;

2/9=110,12=2,17=6,18=5,40=1/2;

3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;

4//1;

5/5=2,38=5/2;

6/7=2,8=2,9=2,10=2,28=1/1;

7//1,2,3,16;

1/14=-1,18=20,19=15/3(2);

2/9=110/2;

99//99;

2/9=110/2;

3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;

4/5=5,16=3/1;

5/5=2,38=5/2;

7//1,2,3,16;

1/14=-1,18=20,19=15/3(-5);

2/9=110/2;

6/7=2,8=2,9=2,10=2,19=2,28=1/1;

99/9=1/99;

-------------------

Title Card Required

-------------------

Symbolic Z-matrix:

Charge = 0 Multiplicity = 1

O -4.20228 0.65527 0.

H -3.24228 0.65527 0.

H -4.52273 1.56021 0.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Berny optimization.

Initialization pass.

----------------------------

! Initial Parameters !

! (Angstroms and Degrees) !

-------------------------- --------------------------

! Name Definition Value Derivative Info. !

--------------------------------------------------------------------------------

! R1 R(1,2) 0.96 estimate D2E/DX2 !

! R2 R(1,3) 0.96 estimate D2E/DX2 !

! A1 A(2,1,3) 109.5 estimate D2E/DX2 !

--------------------------------------------------------------------------------

Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06

Number of steps in this run= 20 maximum allowed number of steps= 100.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:

---------------------------------------------------------------------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

---------------------------------------------------------------------

1 8 0 -4.202279 0.655271 0.000000

2 1 0 -3.242279 0.655271 0.000000

3 1 0 -4.522734 1.560206 0.000000

---------------------------------------------------------------------

Distance matrix (angstroms):

1 2 3

1 O 0.000000

2 H 0.960000 0.000000

3 H 0.960000 1.567952 0.000000

Stoichiometry H2O

Framework group C2V[C2(O),SGV(H2)]

Deg. of freedom 2

Full point group C2V NOp 4

Largest Abelian subgroup C2V NOp 4

Largest concise Abelian subgroup C2 NOp 2

Standard orientation:

---------------------------------------------------------------------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

---------------------------------------------------------------------

1 8 0 0.000000 0.000000 0.110812

2 1 0 0.000000 0.783976 -0.443248

3 1 0 0.000000 -0.783976 -0.443248

---------------------------------------------------------------------

Rotational constants (GHZ): 919.6759643 407.9403261 282.5913749

Standard basis: 6-311++G(d,p) (5D, 7F)

There are 17 symmetry adapted basis functions of A1 symmetry.

There are 2 symmetry adapted basis functions of A2 symmetry.

There are 6 symmetry adapted basis functions of B1 symmetry.

There are 11 symmetry adapted basis functions of B2 symmetry.

Integral buffers will be 262144 words long.

Raffenetti 2 integral format.

Two-electron integral symmetry is turned on.

36 basis functions, 54 primitive gaussians, 37 cartesian basis functions

5 alpha electrons 5 beta electrons

nuclear repulsion energy 9.1571159843 Hartrees.

NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F

why dont you use your whole core? anyway the log says it is still running, you got any error message?

Hi Nikhil Maroli

My gaussian 09 D 32-bit does not allow me to use all the RAM memory and cores. The calculation doesn't give me an error message, it just doesn't end, it's indefinitely in that state (days)

Thank you so much for your response

You said it is H20, try this change the coorindate if you want. or send me your input file ( attache here, no copy paste)

#p B3LYP/6-31G(d,p) Opt Freq

H2O | Equilibrium Geometry | B3LYP/6-31G(d,p)

0 1

O -2.582132 1.219549 -0.000001

H -1.871855 0.999032 0.591081

H -2.295712 1.898161 -0.599959

Thanks Nikhil Maroli

The problem is independent of that input, is the same for all calculations, only in this computer.

i see check your GAUSS_SCRDIR directory remove all files and make sure there is sufficient right and space to writing the files. check all environment variable etc, if not working uninstall and remove all files associated with gaussian inlcuding scratch directory, restart and reinstall the gaussian, that should work.

A few of things I’d suggest trying.

First, set the amount of memory values a %mem. About 70% of your total memory should be good for parallel execution. Or 2000 mb for 32-bit execution; also I think g09 and g03 are single-core limited on Windows, so there may be no point specifying %nproc.

Use #P to get extended output - the error codes you get back are more informative, and most visualisation programs require extended output anyway.

I might also try this job without specifying the chk file; take the last geometry from your output if a job keels over. I’ve found all kinds of problems with specifying checkpoints, including jobs that fail ruining them for future use, as well as path issues. My experience of Gaussian is that it’s not often worth the effort of manually managing chk files.

Also, as noted, check, or fully specify, the path of your scratch directory (and chk files if you want to use them).

Last question - the job is in that state for days; is the appropriate link still running? Or is the entire process dead?