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本帖最后由 leonardomessi 于 2022-3-2 22:36 编辑
超级懒人脚本链接http://bbs.keinsci.com/thread-12858-1-1.html
下列是Gaussian输出文件（附件也有）
Entering Gaussian System, Link 0=g16
Initial command:
/public/software/.local/easybuild/software/gaussian/Gaussian_16/g16/l1.exe "/home/cloudam/hmc/gaussian_multiwfn_produce_charge/scratch/Gau-22220.inp" -scrdir="/home/cloudam/hmc/gaussian_multiwfn_produce_charge/scratch/"
Entering Link 1 = /public/software/.local/easybuild/software/gaussian/Gaussian_16/g16/l1.exe PID= 22221.
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: ES64L-G16RevA.03 25-Dec-2016
2-Mar-2022
******************************************
%chk=gau.chk
----------------------------------------------------------------------
# B3LYP/def2TZVP em=GD3BJ scrf(solvent=water) pop=MK IOp(6/33=2,6/42=6
) geom=allcheck guess=read
----------------------------------------------------------------------
1/29=7,38=1,172=1/1;
2/12=2,40=1/2;
3/5=44,7=101,11=2,14=-4,25=1,30=1,70=2201,72=1,74=-5,116=-2,124=41/1,2,3;
4/5=1/1;
5/5=2,38=6,53=1/2;
6/7=2,8=2,9=2,10=2,15=8,20=1,28=1,33=2,42=6/1,2;
99/5=1,9=1/99;
Structure from the checkpoint file: "gau.chk"
FileIO operation on non-existent file.
FileIO: IOper= 2 IFilNo(1)=-20502 Len= 100 IPos= 4 Q= 202040064
dumping /fiocom/, unit = 1 NFiles = 16 SizExt = 524288 WInBlk = 131072
defal = F LstWrd = 2228224 FType=2 FMxFil=10000
Number 0 501 502 598 801 988
Base 2097152 917504 1572864 1703936 1966080 1179648
End 2228224 918504 1576969 1703938 1966086 1249652
End1 2228224 1048576 1703936 1835008 2097152 1310720
Wr Pntr 2097152 917504 1572864 1703936 1966080 1179648
Rd Pntr 2097152 917504 1572864 1703936 1966080 1249652
Length 131072 1000 4105 2 6 70004
Int.Num 1 2 3 4 5 6
Number 989 991 992 993 994 995
Base 1048576 1441792 1310720 786432 131072 655360
End 1068576 1448354 1310730 786632 131102 655380
End1 1179648 1572864 1441792 917504 262144 786432
Wr Pntr 1048576 1441792 1310720 786432 131072 655360
Rd Pntr 1048576 1448354 1310730 786632 131102 655380
Length 20000 6562 10 200 30 20
Int.Num 7 8 9 10 11 12
Number 996 997 998 999
Base 393216 524288 262144 1835008
End 393416 524434 262344 1937512
End1 524288 655360 393216 1966080
Wr Pntr 393216 524288 262344 1835008
Rd Pntr 393416 524434 262344 1837512
Length 200 146 200 102504
Int.Num 13 14 15 16
dumping /fiocom/, unit = 2 NFiles = 1 SizExt = 0 WInBlk = 131072
defal = F LstWrd = 262144 FType=2 FMxFil=10000
Number 0
Base 131072
End 262144
End1 262144
Wr Pntr 131072
Rd Pntr 131072
Length 131072
Int.Num 1
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 131072
defal = F LstWrd = 262144 FType=2 FMxFil=10000
Number 0
Base 131072
End 262144
End1 262144
Wr Pntr 131072
Rd Pntr 131072
Length 131072
Int.Num 1
FileIO operation on non-existent file.
FileIO: IOper= 2 IFilNo(1)=-20502 Len= 100 IPos= 4 Q= 202040064
Error termination in NtrErr:
NtrErr Called from FileIO.
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发表于 Post on 2022-3-2 21:40:22
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发表于 Post on 2022-3-2 21:46:49
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