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铜虫 (小有名气)

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注册: 2014-09-13
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专业: 理论和计算化学

[求助] 对pd4团簇优化结果出错

各位大神麻烦看看小弟的输出结果，指导指导是哪里错了，应该怎么改
PrsmSu:  requested number of processors reduced to:  11 ShMem 1 Linda.
PrsmSu:  requested number of processors reduced to:  11 ShMem 1 Linda.
1 Symmetry operations used in ECPInt.
ECPInt:  NShTT=    528 NPrTT= 2398 LenC2=    529 LenP2D= 2398.
LDataN:  DoStor=T MaxTD1= 7 Len=  274
Number of processors reduced to  14 by ecpmxn.
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
CoulSu:  requested number of processors reduced to:  11 ShMem 1 Linda.
Insufficient memory for PRISM at phase 11 IEnd=    3030211 LenI=    3026258.
Insufficient memory for PRISM at phase 11 IEnd=    3030211 LenI=    3026258.
Error termination via Lnk1e in /home/admin/soft/g09/l703.exe at Fri Sep 18 14:02:21 2015.
Error termination via Lnk1e in /home/admin/soft/g09/l703.exe at Fri Sep 18 14:02:21 2015.
Job cpu time:  0 days  0 hours  3 minutes 54.7 seconds.
Insufficient memory for PRISM at phase 11 IEnd=    3030211 LenI=    3026258.
Error termination via Lnk1e in /home/admin/soft/g09/l703.exe at Fri Sep 18 14:02:21 2015.
Insufficient memory for PRISM at phase 11 IEnd=    3030211 LenI=    3026258.
Insufficient memory for PRISM at phase 11 IEnd=    3030211 LenI=    3026258.
Error termination via Lnk1e in /home/admin/soft/g09/l703.exe at Fri Sep 18 14:02:21 2015.
Error termination via Lnk1e in /home/admin/soft/g09/l703.exe at Fri Sep 18 14:02:21 2015.
File lengths (MBytes):  RWF=    16 Int=    0 D2E=    0 Chk=    2 Scr=    1

以上是输出最后的部分，以下是输入文件

%nprocshared=16
%chk=pd2.chk
# opt freq ub3lyp/lanl2dz geom=connectivity pressure=1 temperature=673.15 iop(5/13=1)

Title Card Required

-1 2
Pd             -0.36129558 1.46888435 -0.86776998
Pd             -2.69463901 0.64395560 0.56109930
Pd             -0.36129558 1.46888435 1.98996858
Pd             -0.36132570 -1.00598886 0.56109930

1 2 1.0 4 1.0 3 1.0
2 3 1.0 4 1.0
3 4 1.0
4

谢谢了！

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