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Commit 9a8ce92e authored by Rosendo Valero Montero's avatar Rosendo Valero Montero
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Changes to parsing of basic system information in Gaussian output

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test/examples/SIF4_GAS.LOG 0 → 100644
View file @ 9a8ce92e
Entering Gaussian System, Link 0=g03
Input=sif4_gas.com
Output=sif4_gas.log
Initial command:
/home/gaussian/g03/l1.exe /home1/scr/jam31/Gau-18966.inp -scrdir=/home1/scr/jam31/
Entering Link 1 = /home/gaussian/g03/l1.exe PID= 18967.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc.
All Rights Reserved.
This is the Gaussian(R) 03 program. It is based on the
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 DFARS:
RESTRICTED RIGHTS LEGEND
Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
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 subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
---------------------------------------------------------------
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 03, Revision B.05,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev,
A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala,
K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 2003.
**********************************************
Gaussian 03: x86-Linux-G03RevB.05 24-Oct-2003
20-Apr-2004
**********************************************
%Mem=24MW
-------------------------------------------------
#T PBEPBE/LanL2DZ PSEUDO=LANL2 pop=ChelpG GFInput
-------------------------------------------------
--------
SiF4 gas
--------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Si 0 0. 0. 0.
F1 0 a a a
F2 0 -a -a a
F3 0 a -a -a
F4 0 -a a -a
Variables:
a 0.8893
Distance matrix (angstroms):
1 2 3 4 5
1 Si 0.000000
2 F 1.540317 0.000000
3 F 1.540317 2.515327 0.000000
4 F 1.540317 2.515327 2.515327 0.000000
5 F 1.540317 2.515327 2.515327 2.515327 0.000000
Framework group TD[O(Si),4C3(F)]
Deg. of freedom 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 14 0 0.000000 0.000000 0.000000
2 9 0 0.889302 0.889302 0.889302
3 9 0 -0.889302 -0.889302 0.889302
4 9 0 0.889302 -0.889302 -0.889302
5 9 0 -0.889302 0.889302 -0.889302
---------------------------------------------------------------------
Rotational constants (GHZ): 4.2044692 4.2044692 4.2044692
AO basis set in the form of general basis input:
1 0
S 2 1.00 0.000000000000
0.1222000000D+01 -0.5707339030D+00
0.2595000000D+00 0.1282382607D+01
S 1 1.00 0.000000000000
0.9310000000D-01 0.1000000000D+01
P 2 1.00 0.000000000000
0.2580000000D+01 -0.7772499747D-01
0.2984000000D+00 0.1019786967D+01
P 1 1.00 0.000000000000
0.8850000000D-01 0.1000000000D+01
****
2 0
S 7 1.00 0.000000000000
0.9995000000D+04 0.1165998577D-02
0.1506000000D+04 0.8875989168D-02
0.3503000000D+03 0.4237994828D-01
0.1041000000D+03 0.1429288256D+00
0.3484000000D+02 0.3553715663D+00
0.1222000000D+02 0.4620844361D+00
0.4369000000D+01 0.1408478281D+00
S 2 1.00 0.000000000000
0.1222000000D+02 -0.1484519214D+00
0.1208000000D+01 0.1055269442D+01
S 1 1.00 0.000000000000
0.3634000000D+00 0.1000000000D+01
P 4 1.00 0.000000000000
0.4436000000D+02 0.2087600240D-01
0.1008000000D+02 0.1301070149D+00
0.2996000000D+01 0.3961660455D+00
0.9383000000D+00 0.6204040713D+00
P 1 1.00 0.000000000000
0.2733000000D+00 0.1000000000D+01
****
3 0
S 7 1.00 0.000000000000
0.9995000000D+04 0.1165998577D-02
0.1506000000D+04 0.8875989168D-02
0.3503000000D+03 0.4237994828D-01
0.1041000000D+03 0.1429288256D+00
0.3484000000D+02 0.3553715663D+00
0.1222000000D+02 0.4620844361D+00
0.4369000000D+01 0.1408478281D+00
S 2 1.00 0.000000000000
0.1222000000D+02 -0.1484519214D+00
0.1208000000D+01 0.1055269442D+01
S 1 1.00 0.000000000000
0.3634000000D+00 0.1000000000D+01
P 4 1.00 0.000000000000
0.4436000000D+02 0.2087600240D-01
0.1008000000D+02 0.1301070149D+00
0.2996000000D+01 0.3961660455D+00
0.9383000000D+00 0.6204040713D+00
P 1 1.00 0.000000000000
0.2733000000D+00 0.1000000000D+01
****
4 0
S 7 1.00 0.000000000000
0.9995000000D+04 0.1165998577D-02
0.1506000000D+04 0.8875989168D-02
0.3503000000D+03 0.4237994828D-01
0.1041000000D+03 0.1429288256D+00
0.3484000000D+02 0.3553715663D+00
0.1222000000D+02 0.4620844361D+00
0.4369000000D+01 0.1408478281D+00
S 2 1.00 0.000000000000
0.1222000000D+02 -0.1484519214D+00
0.1208000000D+01 0.1055269442D+01
S 1 1.00 0.000000000000
0.3634000000D+00 0.1000000000D+01
P 4 1.00 0.000000000000
0.4436000000D+02 0.2087600240D-01
0.1008000000D+02 0.1301070149D+00
0.2996000000D+01 0.3961660455D+00
0.9383000000D+00 0.6204040713D+00
P 1 1.00 0.000000000000
0.2733000000D+00 0.1000000000D+01
****
5 0
S 7 1.00 0.000000000000
0.9995000000D+04 0.1165998577D-02
0.1506000000D+04 0.8875989168D-02
0.3503000000D+03 0.4237994828D-01
0.1041000000D+03 0.1429288256D+00
0.3484000000D+02 0.3553715663D+00
0.1222000000D+02 0.4620844361D+00
0.4369000000D+01 0.1408478281D+00
S 2 1.00 0.000000000000
0.1222000000D+02 -0.1484519214D+00
0.1208000000D+01 0.1055269442D+01
S 1 1.00 0.000000000000
0.3634000000D+00 0.1000000000D+01
P 4 1.00 0.000000000000
0.4436000000D+02 0.2087600240D-01
0.1008000000D+02 0.1301070149D+00
0.2996000000D+01 0.3961660455D+00
0.9383000000D+00 0.6204040713D+00
P 1 1.00 0.000000000000
0.2733000000D+00 0.1000000000D+01
****
44 basis functions, 112 primitive gaussians, 44 cartesian basis functions
20 alpha electrons 20 beta electrons
nuclear repulsion energy 151.7165268976 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 Big=F
24 Symmetry operations used in ECPInt.
ECPInt: NShTT= 300 NPrTT= 2325 LenC2= 295 LenP2D= 1629.
LDataN: DoStor=F MaxTD1= 3 Len= 28
LDataN: DoStor=T MaxTD1= 3 Len= 28
Harris functional with IExCor= 1009 diagonalized for initial guess.
ExpMin= 8.85D-02 ExpMax= 9.99D+03 ExpMxC= 3.50D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
HarFok: IExCor=1009 AccDes= 0.00D+00 IRadAn= 4 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Initial guess orbital symmetries:
Occupied (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2)
(T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1)
Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E)
(T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2)
(T2) (T2) (A1) (A1)
The electronic state of the initial guess is 1-A1.
Warning! Cutoffs for single-point calculations used.
SCF Done: E(RPBE-PBE) = -403.051579826 A.U. after 5 cycles
Convg = 0.1025D-05 -V/T = 2.0084
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2)
(T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1)
Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E)
(T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2)
(T2) (T2) (A1) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -24.33145 -24.33145 -24.33145 -24.33145 -1.21961
Alpha occ. eigenvalues -- -1.17210 -1.17210 -1.17210 -0.57256 -0.51540
Alpha occ. eigenvalues -- -0.51540 -0.51540 -0.44378 -0.44378 -0.43674
Alpha occ. eigenvalues -- -0.43674 -0.43674 -0.40622 -0.40622 -0.40622
Alpha virt. eigenvalues -- -0.04847 0.05339 0.05339 0.05339 0.31204
Alpha virt. eigenvalues -- 0.31204 0.31204 0.47744 0.60155 0.60155
Alpha virt. eigenvalues -- 0.74416 0.74416 0.74416 0.84887 0.84887
Alpha virt. eigenvalues -- 0.84887 0.99820 0.99820 0.99820 1.65027
Alpha virt. eigenvalues -- 1.65027 1.65027 1.91195 9.44150
Condensed to atoms (all electrons):
Mulliken atomic charges:
1
1 Si 1.743295
2 F -0.435824
3 F -0.435824
4 F -0.435824
5 F -0.435824
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 Si 1.743295
2 F -0.435824
3 F -0.435824
4 F -0.435824
5 F -0.435824
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 379.3118
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Breneman (CHELPG) radii used.
Generate Potential Derived Charges using the Breneman model, NDens= 1.
Grid spacing= 0.300 Box extension= 2.800
NStep X,Y,Z= 26 26 26 Total possible points= 17576
Number of Points to Fit= 5836
**********************************************************************
Electrostatic Properties Using The SCF Density
**********************************************************************
Atomic Center 1 is at 0.000000 0.000000 0.000000
Atomic Center 2 is at 0.889302 0.889302 0.889302
Atomic Center 3 is at -0.889302 -0.889302 0.889302
Atomic Center 4 is at 0.889302 -0.889302 -0.889302
Atomic Center 5 is at -0.889302 0.889302 -0.889302
5836 points will be used for fitting atomic charges
Fitting point charges to eletrostatic potential
Charges from ESP fit, RMS= 0.00087 RRMS= 0.06206:
Charge= 0.00000 Dipole= 0.0000 0.0000 0.0000 Tot= 0.0000
1
1 Si 2.005234
2 F -0.501308
3 F -0.501308
4 F -0.501308
5 F -0.501308
-----------------------------------------------------------------
Electrostatic Properties (Atomic Units)
-----------------------------------------------------------------
Center Electric -------- Electric Field --------
Potential X Y Z
-----------------------------------------------------------------
1 Atom -1.687646
2 Atom -26.495584
3 Atom -26.495584
4 Atom -26.495584
5 Atom -26.495584
-----------------------------------------------------------------
1\1\GINC-H09\SP\RPBEPBE\LANL2DZ\F4Si1\JAM31\20-Apr-2004\0\\#T PBEPBE/L
ANL2DZ PSEUDO=LANL2 POP=CHELPG GFINPUT\\SiF4 gas\\0,1\Si,0,0.,0.,0.\F,
0,0.8893024,0.8893024,0.8893024\F,0,-0.8893024,-0.8893024,0.8893024\F,
0,0.8893024,-0.8893024,-0.8893024\F,0,-0.8893024,0.8893024,-0.8893024\
\Version=x86-Linux-G03RevB.05\State=1-A1\HF=-403.0515798\RMSD=1.025e-0
6\Dipole=0.,0.,0.\PG=TD [O(Si1),4C3(F1)]\\@
"I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY"
SAID THE RED QUEEN, IMMENSELY PROUD.
-- LEWIS CARROLL
Job cpu time: 0 days 0 hours 0 minutes 7.3 seconds.
File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1
Normal termination of Gaussian 03 at Tue Apr 20 19:03:42 2004.
test/examples/al.inp 0 → 100644
View file @ 9a8ce92e
%mem=24000000
#ROHF/6-311G*
atom calc
casno=7429905
method=9
basis=7
0 2
Al
test/examples/al.out 0 → 100644
View file @ 9a8ce92e
Entering Gaussian System, Link 0=g98
Initial command:
/usr/local/apps/g98/g98/l1.exe /wrk/rdj3/Gau-12985.inp -scrdir=/wrk/rdj3/
Entering Link 1 = /usr/local/apps/g98/g98/l1.exe PID= 12986.
Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
All Rights Reserved.
This is part of the Gaussian(R) 98 program. It is based on
the Gaussian 94(TM) 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 DFARS:
RESTRICTED RIGHTS LEGEND
Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
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 subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
---------------------------------------------------------------
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 98, Revision A.4,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr.,
R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,
A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi,
V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo,
S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui,
K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu,
A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin,
D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara,
C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen,
M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon,
E. S. Replogle, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 1998.
*********************************************
Gaussian 98: x86-Linux-G98RevA.4 11-Sep-1998
18-Jul-2000
*********************************************
%mem=24000000
-------------
#ROHF/6-311G*
-------------
1/38=1/1;
2/17=6,18=5/2;
3/5=4,6=6,7=1,11=2,25=1,30=1/1,2,3;
4/7=6/1;
5/5=2,32=1,38=4/2;
6/7=2,8=2,9=2,10=2,28=1/1;
99/5=1,9=1/99;
-----------------------
atom calc casno=7429905
-----------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
Al
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 1 Al
------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Symmetry turned off:
Atomic calculation.
Stoichiometry Al(2)
Framework group KH
Deg. of freedom 0
Full point group KH NOp 1
Standard basis: 6-311G(d) (5D, 7F)
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
26 basis functions 46 primitive gaussians
7 alpha electrons 6 beta electrons
nuclear repulsion energy 0.0000000000 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 26 RedAO= T NBF= 26
NBsUse= 26 1.00D-04 NBFU= 26
Projected CNDO Guess.
Requested convergence on RMS density matrix=1.00D-04 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-02.
Requested convergence on energy=5.00D-05.
Keep R1 and R2 integrals in memory in canonical form, NReq= 580172.
SCF Done: E(ROHF) = -241.869965540 A.U. after 6 cycles
Convg = 0.2715D-04 -V/T = 2.0002
S**2 = 0.7500
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -58.50156 -4.90822 -3.21733 -3.21733 -3.21385
Alpha occ. eigenvalues -- -0.38273 -0.04455
Alpha virt. eigenvalues -- 0.01981 0.01981 0.17803 0.19123 0.19123
Alpha virt. eigenvalues -- 0.26979 0.65742 0.65742 0.65877 0.65877
Alpha virt. eigenvalues -- 0.65935 0.84766 0.84766 0.85418 4.41849
Alpha virt. eigenvalues -- 8.63326 8.63326 8.63511 122.50603
Condensed to atoms (all electrons):
1
1 Al 13.000000
Total atomic charges:
1
1 Al 0.000000
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 Al 0.000000
Sum of Mulliken charges= 0.00000
Atomic-Atomic Spin Densities.
1
1 Al 1.000000
Total atomic spin densities:
1
1 Al 1.000000
Sum of Mulliken spin densities= 1.00000
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Al(27) 0.00000 0.00000 0.00000 0.00000
Electronic spatial extent (au): <R**2>= 33.3402
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (Debye-Ang):
XX= -19.9441 YY= -12.4500 ZZ= -12.4500
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -73.0035 YYYY= -27.6779 ZZZZ= -27.6779 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -16.7802 XXZZ= -16.7802 YYZZ= -9.2260
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-5.784395170191D+02 KE= 2.418204398905D+02
1\1\GINC-QCHEM5\SP\ROHF\6-311G(d)\Al1(2)\RDJ3\18-Jul-2000\0\\#ROHF/6-3
11G*\\atom calc casno=7429905\\0,2\Al\\Version=x86-Linux-G98RevA.4\HF=
-241.8699655\RMSD=2.715e-05\Dipole=0.,0.,0.\PG=KH\\@
THE IRISH PIG
'TWAS AN EVENING IN NOVEMBER,
AS I VERY WELL REMEMBER
I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE,
BUT MY KNEES WERE ALL A'FLUTTER
SO I LANDED IN THE GUTTER,
AND A PIG CAME UP AND LAY DOWN BY MY SIDE.
YES, I LAY THERE IN THE GUTTER
THINKING THOUGHTS I COULD NOT UTTER
WHEN A COLLEEN PASSING BY DID SOFTLY SAY,
'YE CAN TELL A MAN THAT BOOZES
BY THE COMPANY THAT HE CHOOSES.' -
AT THAT, THE PIG GOT UP AND WALKED AWAY!
-- THE ECONOMIST, AUGUST 23, 1986
Job cpu time: 0 days 0 hours 0 minutes 21.3 seconds.
File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 5 Scr= 1
Normal termination of Gaussian 98.
test/examples/m61b5.inp 0 → 100644
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%mem=36000000
#PBEPBE/cc-pVDZ opt=z-matrix freq
Al2+
casno=32752946
method=61
basis=5
1 2
Al
Al 1 r
r 2.75
test/examples/m61b5.out 0 → 100644
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