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小木虫论坛-学术科研互动平台 » 计算模拟区 » 量子化学 » Gaussian » 【求助】计算单点能时老出错
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朱三娥

铜虫 (小有名气)

[交流] 【求助】计算单点能时老出错

用B3LYP/6-31G*计算单点能时，老出错，而且几个结构都在同一个地方出错。Error termination via lnkle in/user/g03/1601.exe
我是初学者，还望哪位高手给予指点啊，谢谢
[search]单点能[/search]
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1楼 2008-05-10 09:40:33
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cuihang

铁杆木虫 (正式写手)

VASPer
把输入文件贴出来看看
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2楼2008-05-10 09:45:31
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朱三娥

铜虫 (小有名气)

【求助】错误文件

以下附件里是错误的输入输出文件
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3楼2008-05-10 10:18:07
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朱三娥

铜虫 (小有名气)

【求助】错误文件

不好意思啊，我再发一遍吧
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4楼2008-05-10 10:30:01
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tpp001

金虫 (著名写手)
怎么不直接帖出来呀，
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迷茫在知识的海洋里，需要你的指导。thankyou
5楼2008-05-10 10:57:54
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朱三娥

铜虫 (小有名气)

【求助】出错文件

Entering Gaussian System, Link 0=g03
Input=b-l-4.gjf
Output=b-l-4.log
Initial command:
/usr/g03/l1.exe /home/wuping/zuoye/Gau-10969.inp -scrdir=/home/wuping/zuoye/
Entering Link 1 = /usr/g03/l1.exe PID=     10970.
  
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.
---------------------------------------------------------------
  

  *********************************************
Gaussian 03:  x86-Linux-G03RevB.03 4-May-2003
                   4-Feb-2002
*********************************************
%chk=b-l-4.chk
--------------------------
# B3LYP/6-31G* pop=nboread
--------------------------
1/38=1/1;
2/17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4//1;
5/5=2,32=1,38=5/2;
6/7=2,8=2,9=2,10=2,28=1,40=1/1,7;
99/5=1,9=1/99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
            

Stoichiometry    C67H10O4
Framework group  C1[X(C67H10O4)]
Deg. of freedom   237
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
---------------------------------------------------------------------
    The electronic state of the initial guess is 1-A.
Warning!  Cutoffs for single-point calculations used.
Requested convergence on RMS density matrix=1.00D-04 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-02.
Requested convergence on             energy=5.00D-05.
No special actions if energy rises.
SCF Done:  E(RB+HF-LYP) =  -2859.82458630     A.U. after   19 cycles
             Convg  =    0.3413D-06             -V/T =  2.0096
             S**2   =   0.0000

**********************************************************************

            Population analysis using the SCF density.

**********************************************************************

Orbital symmetries:
      
          Condensed to atoms (all electrons):
Mulliken atomic charges:
        
Sum of Mulliken charges=   0.00000
Atomic charges with hydrogens summed into heavy
Sum of Mulliken charges=   0.00000
Electronic spatial extent (au):  = 30351.7771
Charge=     0.0000 electrons
Dipole moment (field-independent basis, Debye):
    X=    -2.3315    Y=     0.0000    Z=     0.0001  Tot=     2.3315
Quadrupole moment (field-independent basis, Debye-Ang):
   XX=  -364.5773   YY=  -377.2685   ZZ=  -399.6138
   XY=     0.0002   XZ=    -0.0013   YZ=     2.3613
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=    15.9092   YY=     3.2180   ZZ=   -19.1272
   XY=     0.0002   XZ=    -0.0013   YZ=     2.3613
Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=  -417.6751  YYY=     0.0020  ZZZ=    -0.0004  XYY=  -145.2168
  XXY=    -0.0041  XXZ=    -0.0044  XZZ=   -13.5748  YZZ=     0.0021
  YYZ=    -0.0018  XYZ=    -9.7222
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=-21910.7113 YYYY=-10490.0133 ZZZZ= -9033.8742 XXXY=     0.0140
XXXZ=    -0.0269 YYYX=     0.0112 YYYZ=   -36.1604 ZZZX=    -0.0112
ZZZY=    15.3821 XXYY= -5195.7357 XXZZ= -5694.4000 YYZZ= -3280.4506
XXYZ=    17.0467 YYXZ=     0.0073 ZZXY=     0.0025
N-N= 1.121952905651D+04 E-N=-2.907020959512D+04  KE= 2.832715827268D+03
Insufficient memory for a single shell combination in PrsMar called from PRISM:
LenV=      207646 MaxCom=         -28
Error termination via Lnk1e in /usr/g03/l601.exe at Mon Feb  4 20:39:56 2002.
Job cpu time:  0 days  6 hours 25 minutes 37.2 seconds.
File lengths (MBytes):  RWF=    620 Int=      0 D2E=      0 Chk=     28 Scr=      1
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6楼2008-05-10 11:07:34
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朱三娥

铜虫 (小有名气)

【求助】单点能

文件太长了不知道哪些重要哪些不重要，各位帮帮忙啊，单点能都算三遍了还是错
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7楼2008-05-10 11:09:49
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cuihang

铁杆木虫 (正式写手)

VASPer
★
lei0736(金币+1,VIP+0):谢谢
已经SCF Done了， 好象是最后的布居分析出了问题，换一种分析算法试试看吧
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8楼2008-05-10 11:14:50
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朱三娥

铜虫 (小有名气)

谢谢

谢谢啊，我刚接触计算所以什么都不懂，用哪种算法好啊
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9楼2008-05-10 11:26:10
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dongping001

木虫 (正式写手)
★ ★
lei0736(金币+2,VIP+0):谢谢
单点能已经算完了，最后出错是内存不够：insufficient memory,调整机器的内存大小
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10楼2008-05-10 13:50:37
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