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ppshanshanqiu

铜虫 (小有名气)

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帖子: 205
在线: 11.1小时
虫号: 438452
注册: 2007-09-23
专业: 污染控制化学

[交流] 【求助】激发态优化出错原因

输入文件：

%Chk=search1.chk
%mem=60MW
%nproc=2
Will use up to 2 processors via shared memory.
---------------------------------------------------------------
# opt cis=(nstates=6,root=1)/6-31+g(d) geom=connectivity scf=qc
---------------------------------------------------------------
1/18=20,38=1,57=2/1,3;
2/9=110,17=6,18=5,40=1/2;
3/5=1,6=6,7=11,11=9,16=1,25=1,30=1/1,2,8,3;
4//1;
5/5=2,8=3,38=5/8;
8/6=1,10=2/1,4;
9/8=1,15=1,41=6,42=3/14;
10/5=4/2;
6/7=2,8=2,9=2,10=2/1;
7/12=6,13=5,14=1/1,2,3,16;
1/18=20/3(3);
2/9=110/2;
6/7=2,8=2,9=2,10=2/1;
99//99;
2/9=110/2;
3/5=1,6=6,7=11,11=9,16=1,25=1,30=1/1,2,8,3;
4/5=5,16=3/1;
5/5=2,8=3,38=5/8;
8/6=1,10=2/1,4;
9/8=1,15=1,41=6,42=3,49=4/14;
10/5=4/2;
7/12=6,13=5,14=1/1,2,3,16;
1/18=20/3(-8);
2/9=110/2;
6/7=2,8=2,9=2,10=2/1;
99//99;
-------
search1
-------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
Br
C                   1 B1
C                   2 B2    1 A1
C                   3 B3    2 A2    1 D1    0
C                   4 B4    3 A3    2 D2    0
C                   5 B5    4 A4    3 D3    0
C                   6 B6    5 A5    4 D4    0
O                   2 B7    1 A6    5 D5    0
C                   8 B8    2 A7    1 D6    0
C                   9 B9    8 A8    2 D7    0
C                   10 B10    9 A9    8 D8    0
C                   11 B11    10 A10    9 D9    0
Br                12 B12    11 A11    10 D10    0
C                   12 B13    11 A12    10 D11    0
C                   14 B14    12 A13    11 D12    0
H                   3 B15    2 A14    1 D13    0
H                   4 B16    3 A15    2 D14    0
H                   6 B17    5 A16    4 D15    0
H                   7 B18    6 A17    5 D16    0
H                   10 B19    9 A18    8 D17    0
H                   11 B20    10 A19    9 D18    0
H                   14 B21    12 A20    11 D19    0
H                   15 B22    14 A21    12 D20    0
   Variables:
  B1                   4.68725
  B2                   1.39622
  B3                   1.3937
  B4                   1.39396
  B5                   1.39384
  B6                   1.39446
  B7                   1.38069
  B8                   1.38069
  B9                   1.39622
  B10                1.3937
  B11                1.39396
  B12                1.91203
  B13                1.39384
  B14                1.39445
  B15                1.08517
  B16                1.08448
  B17                1.08455
  B18                1.08485
  B19                1.08517
  B20                1.08448
  B21                1.08455
  B22                1.08485
  A1                60.18347
  A2                119.93162
  A3                119.42567
  A4                120.9091
  A5                119.66179
  A6                175.6183
  A7                120.81386
  A8                116.66537
  A9                119.93161
  A10                119.42567
  A11                119.58549
  A12                120.9091
  A13                119.66173
  A14                119.10432
  A15                120.3286
  A16                120.18086
  A17                120.13283
  A18                119.10433
  A19                120.32862
  A20                120.18083
  A21                120.1328
  D1                -0.2722
  D2                   0.34364
  D3                -0.46196
  D4                   0.03408
  D5                25.77578
  D6                -172.71966
  D7                144.06444
  D8                176.27093
  D9                   0.34373
  D10                179.58621
  D11                -0.46199
  D12                0.03404
  D13                179.95164
  D14             -180.
  D15             -179.42161
  D16             -179.2204
  D17                -3.50511
  D18             -180.
  D19             -179.42157
  D20             -179.22042
。。。。。。

Search did not lower the energy significantly.
No lower point found -- try reversing direction.
Search did not lower the energy significantly.
No lower point found -- switch to scaled steepest descent.
Search did not lower the energy significantly.
Scaled steepest descent with Shift=0.000 failed.
Search did not lower the energy significantly.
Scaled steepest descent with Shift=0.025 failed.
Search did not lower the energy significantly.
Scaled steepest descent with Shift=0.050 failed.
Search did not lower the energy significantly.
Scaled steepest descent with Shift=0.075 failed.
Search did not lower the energy significantly.
No lower point found -- switch to steepest descent.
Search did not lower the energy significantly.
No lower point found -- run aborted.
Error termination via Lnk1e in /home/tanxh/g03/l508.exe at Thu Jun  5 21:25:15 2008.
Job cpu time:  0 days  5 hours 53 minutes  6.6 seconds.
File lengths (MBytes):  RWF=    38 Int=    0 D2E=    0 Chk= 103 Scr=    1
问题出在哪里呢，求达人相告

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1楼 2008-06-06 15:20:07

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