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【求助】计算单点能时老出错
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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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【求助】出错文件
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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): 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 |
6楼2008-05-10 11:07:34
cuihang
铁杆木虫 (正式写手)
VASPer
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2楼2008-05-10 09:45:31
3楼2008-05-10 10:18:07
不好意思啊，我再发一遍吧 4楼2008-05-10 10:30:01