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zmy870206

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虫号: 1108022
注册: 2010-09-26
性别: MM
专业: 理论和计算化学

[求助] 急需帮助计算NBO时，死在502上了，怎么办？

NBO计算是在优化好的构型基础上，编辑的文件，输入文件如下：#p b3lyp/gen pseudo=read pop=(FULL,NBOREAD,NATURALORBITALS) nosymm test

（坐标省略了）

（$NBO BNDIDX NLMO AOINFO PLOT FILE=1 $END

out文件中
(Enter d:\g03\l502.exe)
Closed shell SCF:
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=1.00D-02.
No special actions if energy rises.
Using DIIS extrapolation, IDIIS=  1040.
Two-electron integral symmetry not used.
   865163 words used for storage of precomputed grid.
IEnd= 4970637 IEndB= 4970637 NGot= 6291456 MDV= 2592980
LenX= 2592980
Fock matrices will be formed incrementally for  20 cycles.

Cycle 1  Pass 1  IDiag  1:
FoFCou: FMM=T IPFlag=          0 FMFlag=    100000 FMFlg1=       8193
NFxFlg=          0 DoJE=F BraDBF=F KetDBF=F FulRan=T.
Symmetry not used in FoFCou.

                           -------------------
                           The (ss|ss) Classes
Not enough memory for any path:
MxKBra= 36 MxKKet= 36 Memory=    77622.
After MaxDer, Avail=TTFFTTFFFFTTFFTFFFFFFFFFFFFFFTFFFFFFFFFFFFFFFFFFFF
After MemPth, Avail=FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF
After MxKxxx, Avail=FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF
After UseAlp/DoOS, Avail=FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF
No path selected in FillAv. Error termination via Lnk1e in d:\g03\l502.exe at Thu Oct 27 00:49:51 2011.
Job cpu time:  0 days  0 hours 11 minutes 19.0 seconds.
File lengths (MBytes):  RWF= 321 Int=    0 D2E=    0 Chk=    1 Scr=    1

怎么解决？希望高手帮帮忙。

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