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【调剂】北京石油化工学院2024年16个专业接受调剂

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phoenixrxh

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[求助] 高斯09 KI优化L301错误求助已有2人参与

输入文件如下:
%chk=KI.chk
%rwf=x1,2GB,x2,2GB,x3,2GB,x4,2GB,x5,-1
%mem=8GB
%nprocshared=4
# opt freq b3lyp/genecp

KI

0 1
K                -1.68000000 0.00000000 0.00000000
I                1.68000000 0.00000000 0.00000000

1 2 1.0
2

K 0
6-311+g*
****
I 0
lanl2dz
****

I 0
lanl2dz

输出文件如下:
Entering Gaussian System, Link 0=g09
Initial command:
/root/gaussian/g09/l1.exe /tmp/Gau-2057.inp -scrdir=/tmp/
Entering Link 1 = /root/gaussian/g09/l1.exe PID=    2058.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011,
         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 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:  EM64L-G09RevC.01 23-Sep-2011
            27-Mar-2018
******************************************
%chk=KI.chk
%rwf=x1,2GB,x2,2GB,x3,2GB,x4,2GB,x5,-1
%mem=8GB
%nprocshared=4
Will use up to 4 processors via shared memory.
-----------------------
# opt freq b3lyp/genecp
-----------------------
1/14=-1,18=20,19=15,26=3,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=7,11=2,16=1,17=8,25=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=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3;
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;
--
KI
--
Charge =  0 Multiplicity = 1
Symbolic Z-Matrix:
K                   -1.68    0.       0.
I                   1.68    0.       0.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
                        ----------------------------
                        ! Initial Parameters !
                        ! (Angstroms and Degrees)  !
--------------------------                         --------------------------
! Name  Definition             Value       Derivative Info.             !
--------------------------------------------------------------------------------
! R1 R(1,2)                3.36          estimate D2E/DX2             !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run=    20 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       19          0    -1.680000 0.000000 0.000000
   2       53          0       1.680000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry IK
Framework group  C*V[C*(KI)]
Deg. of freedom    1
Full point group                C*V    NOp 4
Largest Abelian subgroup       C2V    NOp 4
Largest concise Abelian subgroup C1    NOp 1
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       19          0       0.000000 0.000000 -2.473333
   2       53          0       0.000000 0.000000 0.886667
---------------------------------------------------------------------
Rotational constants (GHZ):    0.0000000    1.5016468    1.5016468
General basis read from cards:  (5D, 7F)
  WANTED AN INTEGER AS INPUT.
  FOUND A FLOATING POINT NUMBER AS INPUT.
  1 2 1.0












   ?
Error termination via Lnk1e in /root/gaussian/g09/l301.exe at Tue Mar 27 11:43:35 2018.
Job cpu time:  0 days  0 hours  0 minutes  1.8 seconds.
File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    1 Scr=    1

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hairan

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phoenixrxh: 金币+10, ★有帮助 2018-03-27 15:31:03

把 K 0前面的那两行都删掉，留一个空行

发自小木虫IOS客户端

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据权威报纸调查，84%的青少年犯罪者有玩电子游戏的经历，故应该禁止经营电子游戏。据我们所知，100%的青少年犯罪者有穿鞋的经历，故制鞋厂应该停业。

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phoenixrxh: 金币+10, ★★★很有帮助, I怎么加弥散？ 2018-03-27 15:32:00

（1）不需要把输出文件全部贴出来，贴出最后的错误即可；
（2）你在坐标后面写了连接度，却没有写关键词geom=connectivity。解决方法是要么删掉连接度，要么写上geom=connectivity；
（3）只有2个原子，计算量挺小的，rwf写一堆做啥····不理解；
（4）碘的基组太小了，相比于K的基组而言。而且K阳离子却加弥散，I阴离子反而没有弥散，这个基组选择不恰当。

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