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计算文件
%nprocshared=4
%mem=1500MB
%chk=C:\Users\ppc\Desktop\AG-1.chk
# opt freq b3lyp/6-311g(d) em=gd3bj
Title Card Required
0 1
P -1.24168625 0.18325746 0.48036819
O 0.25542355 0.30916185 0.39531903
O -1.81221044 -0.73861630 -0.84203527
O -1.94799736 1.73996527 0.43694686
O -1.66611209 -0.59464975 1.94283976
Ag -3.80198955 -0.90595334 -0.72899810
Ag -1.28071761 2.81818020 1.98361758
Ag -0.84001722 -2.41536063 1.99362494
1 2 2.0 3 1.0 4 1.0 5 1.0
2
3
4
5
6
7
8
————————————————————————
报错文件
Entering Link 1 = C:\G16W\l1.exe PID= 20356.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 16 program. It is based on
the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
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 16, Revision A.03,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
******************************************
Gaussian 16: EM64W-G16RevA.03 17-Dec-2016
30-May-2025
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=1500MB
%chk=C:\Users\ppc\Desktop\AG-1.chk
--------------------------------------------
# opt freq b3lyp/6-311g(d) geom=connectivity
--------------------------------------------
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=1,11=2,25=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;
1/18=20,19=15,26=3/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=4,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/18=20,19=15,26=3/3(-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
P -1.24169 0.18326 0.48037
O 0.25542 0.30916 0.39532
O -1.81221 -0.73862 -0.84204
O -1.948 1.73997 0.43695
O -1.66611 -0.59465 1.94284
Ag -3.80199 -0.90595 -0.729
Ag -1.28072 2.81818 1.98362
Ag -0.84002 -2.41536 1.99362
Add virtual bond connecting atoms Ag8 and O5 Dist= 3.78D+00.
Add virtual bond connecting atoms Ag6 and O3 Dist= 3.78D+00.
Add virtual bond connecting atoms Ag7 and O4 Dist= 3.78D+00.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5048 estimate D2E/DX2 !
! R2 R(1,3) 1.71 estimate D2E/DX2 !
! R3 R(1,4) 1.71 estimate D2E/DX2 !
! R4 R(1,5) 1.71 estimate D2E/DX2 !
! R5 R(3,6) 2.0 estimate D2E/DX2 !
! R6 R(4,7) 2.0 estimate D2E/DX2 !
! R7 R(5,8) 2.0 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) 109.4712 estimate D2E/DX2 !
! A5 A(3,1,5) 109.4712 estimate D2E/DX2 !
! A6 A(4,1,5) 109.4712 estimate D2E/DX2 !
! A7 A(1,3,6) 109.4712 estimate D2E/DX2 !
! A8 A(1,4,7) 109.4712 estimate D2E/DX2 !
! A9 A(1,5,8) 109.4712 estimate D2E/DX2 !
! D1 D(2,1,3,6) 180.0 estimate D2E/DX2 !
! D2 D(4,1,3,6) -60.0 estimate D2E/DX2 !
! D3 D(5,1,3,6) 60.0 estimate D2E/DX2 !
! D4 D(2,1,4,7) -60.0 estimate D2E/DX2 !
! D5 D(3,1,4,7) 180.0 estimate D2E/DX2 !
! D6 D(5,1,4,7) 60.0 estimate D2E/DX2 !
! D7 D(2,1,5,8) -60.0 estimate D2E/DX2 !
! D8 D(3,1,5,8) 60.0 estimate D2E/DX2 !
! D9 D(4,1,5,8) 180.0 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04
Number of steps in this run= 35 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 15 0 -1.241686 0.183257 0.480368
2 8 0 0.255424 0.309162 0.395319
3 8 0 -1.812210 -0.738616 -0.842035
4 8 0 -1.947997 1.739965 0.436947
5 8 0 -1.666112 -0.594650 1.942840
6 47 0 -3.801990 -0.905953 -0.728998
7 47 0 -1.280718 2.818180 1.983618
8 47 0 -0.840017 -2.415361 1.993625
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 P 0.000000
2 O 1.504800 0.000000
3 O 1.710000 2.627545 0.000000
4 O 1.710000 2.627545 2.792418 0.000000
5 O 1.710000 2.627545 2.792418 2.792418 0.000000
6 Ag 3.033826 4.382145 2.000000 3.434763 3.434763
7 Ag 3.033826 3.343291 4.573576 2.000000 3.434763
8 Ag 3.033826 3.343291 3.434763 4.573576 2.000000
6 7 8
6 Ag 0.000000
7 Ag 5.252073 0.000000
8 Ag 4.297007 5.252073 0.000000
Stoichiometry Ag3O4P
Framework group C1[X(Ag3O4P)]
Deg. of freedom 18
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 15 0 -0.249723 -0.000850 0.723427
2 8 0 -0.678869 -0.927964 1.828287
3 8 0 1.098066 0.916056 1.239998
4 8 0 -1.538429 1.052048 0.330054
5 8 0 0.178859 -0.917117 -0.655295
6 47 0 1.668436 2.148265 -0.228450
7 47 0 -3.114791 -0.020358 -0.274123
8 47 0 1.686118 -2.148576 -0.195210
---------------------------------------------------------------------
Rotational constants (GHZ): 0.4335485 0.2767622 0.1837122
Standard basis: 6-311G(d) (5D, 7F)
Atomic number out of range for 6-311G basis.
Error termination via Lnk1e in C:\G16W\l301.exe at Fri May 30 10:08:55 2025.
Elapsed time: 0 days 0 hours 0 minutes 0.4 seconds.
File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1
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