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example.log
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Entering Gaussian System, Link 0=/home/andersx/opt/g09/g09
Input=test.com
Output=test.log
Initial command:
/home/andersx/opt/g09/l1.exe "/home/andersx/scr/g09_d84a19c6-0662-11e8-963b-fbe52d1158ec/Gau-12379.inp" -scrdir="/home/andersx/scr/g09_d84a19c6-0662-11e8-963b-fbe52d1158ec/"
Entering Link 1 = /home/andersx/opt/g09/l1.exe PID= 12381.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
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.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.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, 2013.
******************************************
Gaussian 09: EM64L-G09RevD.01 24-Apr-2013
31-Jan-2018
******************************************
----------------------------------------------------------------------
# force external="/home/andersx/dev/goptimizer/dummy_example.py" nosym
metry
----------------------------------------------------------------------
1/10=10,18=10,30=1,38=1/1;
2/12=2,15=1,17=6,18=5,29=2,40=1/2;
3/11=9,16=1,25=1,30=1,41=9900000,43=2,71=1/1;
4/20=17,22=1,24=3,113=1,114=1/2;
6/7=2,8=2,9=2,10=2/1;
7/7=1,30=1,44=-1/16;
99/12=1/99;
-----
Title
-----
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O -0.7022 -0.05606 0.00994
H -1.02219 0.84678 -0.01149
H 0.25752 0.04212 0.00522
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 O 0 -0.702200 -0.056060 0.009940
2 2 H 0 -1.022190 0.846780 -0.011490
3 3 H 0 0.257520 0.042120 0.005220
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -0.702200 -0.056060 0.009940
2 1 0 -1.022190 0.846780 -0.011490
3 1 0 0.257520 0.042120 0.005220
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.958109 0.000000
3 H 0.964740 1.511759 0.000000
Symmetry turned off by external request.
Stoichiometry H2O
Framework group CS[SG(H2O)]
Deg. of freedom 3
Full point group CS NOp 2
Rotational constants (GHZ): 799.8850721 438.8038693 283.3581967
Standard basis: STO-3G (5D, 7F)
7 basis functions, 21 primitive gaussians, 7 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 9.1566959837 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
External calculation of energy and first derivatives.
Running external command "/home/andersx/dev/goptimizer/dummy_example.py R"
input file "/home/andersx/scr/g09_d84a19c6-0662-11e8-963b-fbe52d1158ec/Gau-12381.EIn"
output file "/home/andersx/scr/g09_d84a19c6-0662-11e8-963b-fbe52d1158ec/Gau-12381.EOu"
message file "/home/andersx/scr/g09_d84a19c6-0662-11e8-963b-fbe52d1158ec/Gau-12381.EMs"
fchk file "/home/andersx/scr/g09_d84a19c6-0662-11e8-963b-fbe52d1158ec/Gau-12381.EFC"
mat. el file "/home/andersx/scr/g09_d84a19c6-0662-11e8-963b-fbe52d1158ec/Gau-12381.EUF"
-------------------------------------
-- GOPTIMIZER INPUT ---------------
-------------------------------------
Number of atoms: 3
Derivative requested: 1
Total charge: 0
Spin: 1
Found the following atoms:
--------------------------
Atom 0 O -0.702200003092 -0.056060000247 0.009940000044
Atom 1 H -1.022190004501 0.846780003728 -0.011490000051
Atom 2 H 0.257520001134 0.042120000185 0.005220000023
-------------------------------------
-------------------------------------
-------------------------------------
Recovered energy= 666.000000000 dipole= 0.000000000000 0.000000000000 0.000000000000
Energy= 666.000000 NIter= 0.
Dipole moment= 0.000000 0.000000 0.000000
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 -1.000000000 -2.000000000 -3.000000000
2 1 -4.000000000 -5.000000000 -6.000000000
3 1 -7.000000000 -8.000000000 -9.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 9.000000000 RMS 5.627314339
1\1\GINC-NUKE\Force\RExternal='/home/andersx/dev/goptimizer/dummy_exam
ple.py'\ZDO\H2O1\ANDERSX\31-Jan-2018\0\\# force external="/home/anders
x/dev/goptimizer/dummy_example.py" nosymmetry\\Title\\0,1\O,-0.7022,-0
.05606,0.00994\H,-1.02219,0.84678,-0.01149\H,0.25752,0.04212,0.00522\\
Version=EM64L-G09RevD.01\HF=666.\RMSD=0.000e+00\RMSF=5.627e+00\Dipole=
0.,0.,0.\PG=CS [SG(H2O1)]\\@
TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO.
Job cpu time: 0 days 0 hours 0 minutes 0.4 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Jan 31 09:43:44 2018.