Hi,

My research group uses Gaussian 09W and we set up a new computing mechine for computational chemistry such as Gaussian and CASTEP.

We succesfully installed Gaussian 09W on this new computer, but have a problem to use it.

We tried to calculate the energy of a methane for test, but the program does not show any progress in the middle of the calculation.

The status bar shows us “Tell me about this version of Gaussian…” or “calculating overlap, kinetic, and potential integrals.” (Please refer to the attached screenshot.)

We even waited for any progress but it had stopped even for a whole day.

How should I solve this problem? Please help me.

Below is the job log.

Thank you.

Entering Link 1 = C:\G09W\l1.exe PID= 9740.

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

the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),

the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),

the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),

the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),

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

the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),

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University), and the Gaussian 82(TM) system (copyright 1983,

Carnegie Mellon University). Gaussian is a federally registered

trademark of Gaussian, Inc.

This software contains proprietary and confidential information,

including trade secrets, belonging to Gaussian, Inc.

This software is provided under written license and may be

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contracts under FAR:

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subject to restrictions as set forth in subparagraphs (a)

and (c) of the Commercial Computer Software - Restricted

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

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of this program is prohibited from giving any competitor of

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

Cite this work as:

Gaussian 09, Revision C.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-G09RevC.01 23-Sep-2011

08-Oct-2018

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

%chk=D:\Data\DaegunKim\test\test7.chk

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

# opt b3lyp/3-21g geom=connectivity

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

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=5,11=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=5,11=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

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

Charge = 0 Multiplicity = 1

Symbolic Z-Matrix:

C -1.72825 -0.67925 0.01373

H -1.37159 -1.68806 0.01373

H -1.37157 -0.17485 0.88739

H -1.37157 -0.17485 -0.85992

H -2.79825 -0.67924 0.01373

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Berny optimization.

Initialization pass.

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

! Initial Parameters !

! (Angstroms and Degrees) !

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

! Name Definition Value Derivative Info. !

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

! R1 R(1,2) 1.07 estimate D2E/DX2 !

! R2 R(1,3) 1.07 estimate D2E/DX2 !

! R3 R(1,4) 1.07 estimate D2E/DX2 !

! R4 R(1,5) 1.07 estimate D2E/DX2 !

! A1 A(2,1,3) 109.4712 estimate D2E/DX2 !

! A2 A(2,1,4) 109.4712 estimate D2E/DX2 !

! A3 A(2,1,5) 109.4712 estimate D2E/DX2 !

! A4 A(3,1,4) 109.4713 estimate D2E/DX2 !

! A5 A(3,1,5) 109.4712 estimate D2E/DX2 !

! A6 A(4,1,5) 109.4712 estimate D2E/DX2 !

! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 !

! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 !

! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 !

! D4 D(3,1,5,4) 120.0 estimate D2E/DX2 !

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

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

Number of steps in this run= 24 maximum allowed number of steps= 100.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:

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

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

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

1 6 0 -1.728247 -0.679250 0.013734

2 1 0 -1.371593 -1.688060 0.013734

3 1 0 -1.371574 -0.174852 0.887386

4 1 0 -1.371574 -0.174852 -0.859917

5 1 0 -2.798247 -0.679237 0.013734

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

Distance matrix (angstroms):

1 2 3 4 5

1 C 0.000000

2 H 1.070000 0.000000

3 H 1.070000 1.747302 0.000000

4 H 1.070000 1.747302 1.747303 0.000000

5 H 1.070000 1.747303 1.747303 1.747303 0.000000

Stoichiometry CH4

Framework group T[O(C),4C3(H)]

Deg. of freedom 1

Full point group T NOp 12

Largest Abelian subgroup D2 NOp 4

Largest concise Abelian subgroup D2 NOp 4

Standard orientation:

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

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

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

1 6 0 0.000000 0.000000 0.000000

2 1 0 0.617765 0.617765 0.617765

3 1 0 -0.617765 -0.617765 0.617765

4 1 0 -0.617765 0.617765 -0.617765

5 1 0 0.617765 -0.617765 -0.617765

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

Rotational constants (GHZ): 164.2463782 164.2463782 164.2463782

Standard basis: 3-21G (6D, 7F)

There are 5 symmetry adapted basis functions of A symmetry.

There are 4 symmetry adapted basis functions of B1 symmetry.

There are 4 symmetry adapted basis functions of B2 symmetry.

There are 4 symmetry adapted basis functions of B3 symmetry.

Integral buffers will be 262144 words long.

Raffenetti 2 integral format.

Two-electron integral symmetry is turned on.

17 basis functions, 27 primitive gaussians, 17 cartesian basis functions

5 alpha electrons 5 beta electrons

nuclear repulsion energy 13.6865185396 Hartrees.

NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F