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hou_j_h

铁虫 (小有名气)

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虫号: 104631
注册: 2005-11-15
性别: GG
专业: 理论和计算化学

[求助] 计算出现l401错误,请达人帮助

我的输入文件是这样的：
%chk=z1-two1.chk
%mem=4000MB
%nprocshared=8
# b3lyp/6-311+g** counterpoise=2 geom=connectivity

第一次算的时候发生了中断，给出的信息为：

               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
Restarting incremental Fock formation.

然后我用checkpoint键字继续算，输入文件如下：

%chk=z1-two1.chk
%mem=5000MB
%nprocshared=10
# b3lyp/6-311+g** counterpoise=2 geom=checkpoint

可是依然报错，信息如下：

N-N= 8.912096219371D+03 E-N=-2.458868614170D+04  KE= 2.899679437367D+03
Counterpoise: doing DCBS calculation for fragment 1 NewBq=T
Basis read from rwf:  (5D, 7F)
There are  1720 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
  1720 basis functions,  2720 primitive gaussians,  1784 cartesian basis functions
   0 alpha electrons       0 beta electrons
   nuclear repulsion energy       0.0000000000 Hartrees.
NAtoms=  116 NActive=  116 NUniq=  116 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T
One-electron integrals computed using PRISM.
NBasis=  1720 RedAO= T  NBF=  1720
NBsUse=  1704 1.00D-06 NBFU=  1704
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn=       0 AccDes= 0.00D+00
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       0 IDoV= 1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=       2001
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    500 IOpCl=  0
      NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
      I1Cent=          4 NGrid=          0.
Petite list used in FoFCou.
CalcD2 called with NTypeD=0.
Error termination via Lnk1e in /home/gaussian/g09/l401.exe at Mon Oct 24 14:22:34 2011.
Job cpu time:  1 days  9 hours 58 minutes 23.9 seconds.
File lengths (MBytes):  RWF= 1506 Int=    0 D2E=    0 Chk= 102 Scr=    1

各位高手，我实在是弄不懂了，在此恳请各位高人帮助！！谢谢！！

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