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shuangliwang

铁杆木虫 (小有名气)

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虫号: 2364849
注册: 2013-03-21
专业: 原子和分子物理

[求助] 有关生物大分子的计算，如何得到.wfn文件？已有3人参与

前段时间对生物大分子进行计算，遇到了下面的问题，请大神指教：
   1.从外文网站上下载了分子的.pdf文件
   2.导入GaussianView加氢后，输出分子的坐标。
   3.在工作站进行计算结束后，未得到所需的.wfn文件。<这一步未对分子未进行优化>
不知下步如何处理？

下面是部分输出内容：
----------------------------------------
#B3LYP/6-31G* opt density nosymm out=wfn
----------------------------------------
1/14=-1,18=20,19=15,26=3,38=1/1,3;
2/9=110,12=2,15=1,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,22=-1,28=1,31=1/1;
7/30=1/1,2,3,16;
1/14=-1,18=20,19=15/3(2);
2/9=110,15=1/2;
99/6=1100/99;
2/9=110,15=1/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7/30=1/1,2,3,16;
1/14=-1,18=20,19=15/3(-5);
2/9=110,15=1/2;
6/7=2,8=2,9=2,10=2,19=2,22=-1,28=1,31=1/1;
99/6=1100,9=1/99;
------
winter
------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
N                   -15.189 -11.394 -5.715
C                   -14.637 -10.165 -5.079
C                   -13.113 -10.218 -5.11
O                   -12.497 -11.126 -4.551
C                   -15.116 -10.081 -3.629
C                   -16.617 -9.815 -3.602
O                   -17.059 -8.693 -3.848
                              .............
Insufficient memory for a single shell combination in PrsMar called from Prism/PrismC:
LenV=    1091693 MaxCom=       -54
Insufficient memory for a single shell combination in PrsMar called from Prism/PrismC:
LenV=    1091693 MaxCom=       -54
Error termination via Lnk1e in /home/g03d01/G09_a01/g09/l502.exe at Mon Jun 30 21:57:56 2014.
Error termination via Lnk1e in /home/g03d01/G09_a01/g09/l502.exe at Mon Jun 30 21:57:56 2014.
Error termination via Lnk1e in /home/g03d01/G09_a01/g09/l502.exe at Mon Jun 30 21:57:56 2014.
Job cpu time:  1 days  5 hours 30 minutes 51.5 seconds.
Error termination via Lnk1e in /home/g03d01/G09_a01/g09/l502.exe at Mon Jun 30 21:57:56 2014.
Insufficient memory for a single shell combination in PrsMar called from Prism/PrismC:
LenV=    1091693 MaxCom=       -54
Error termination via Lnk1e in /home/g03d01/G09_a01/g09/l502.exe at Mon Jun 30 21:57:56 2014.
Error termination via Lnk1e in /home/g03d01/G09_a01/g09/l502.exe at Mon Jun 30 21:57:56 2014.
Insufficient memory for a single shell combination in PrsMar called from Prism/PrismC:
LenV=    1091693 MaxCom=       -54
Insufficient memory for a single shell combination in PrsMar called from Prism/PrismC:
LenV=    1091693 MaxCom=       -54
Error termination via Lnk1e in /home/g03d01/G09_a01/g09/l502.exe at Mon Jun 30 21:57:56 2014.
Error termination via Lnk1e in /home/g03d01/G09_a01/g09/l502.exe at Mon Jun 30 21:57:56 2014.
File lengths (MBytes):  RWF=  36546 Int=    0 D2E=    0 Chk= 1555 Scr=    1

谢谢！

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