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chunxiang

金虫 (正式写手)

应助: 0 (幼儿园)
金币: 1778.5
散金: 20
红花: 3
帖子: 348
在线: 108.3小时
虫号: 1111195
注册: 2010-09-29
性别: MM
专业: 有机分子功能材料化学

[求助] 在SAC/SAC-CI计算中出现的问题

今天采用SAC方法计算，出现一个很奇怪的现在，哪位大牛帮忙解释一下为什么呀，我想计算频率（取得是优化的结构），输入文件如下：

%chk=sac-neutral-opt.chk
%mem=12000MB
%nprocshared=16
%nosave
#p sac=(maxr2op=800000,saconly,targetstate=(spinstate=singlet,symmetry=1,root=0))/6-31g iop(5/13=1) freq=(hpmode,intmodes)

sac-neutral-opt

0 1
O
C                1 1.22555919
C                2 1.52788161 1  122.58665964
C                2 1.48010876 1  129.78016607 3  180.00000000 0
C                3 1.34819000 2  124.15001083 1  180.00000000 0
C                4 1.23227200 2  128.21681488 1  180.00000000 0
C                6 1.48010876 4  128.21681488 2 0.00000000 0
O                7 1.22555919 6  129.78016607 4  180.00000000 0
H                3 1.08090788 2  114.58201292 1 0.00000000 0
H                5 1.08090788 3  121.26797625 2  180.00000000 0

在输出的频率一栏结果如下：（频率值全为NAN，小弟我看的眼都傻了）

Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
                  1                   2                   3
                  A1                   B2                   ?A
Frequencies --       NaN                   NaN                   NaN
Red. masses --    1.0078             12.1199             14.6984
Frc consts  --       NaN                   NaN                   NaN
IR Inten --    0.0544                3.0456             115.3114
  Atom  AN    X    Y    Z       X    Y    Z       X    Y    Z
   1 8    0.00 0.00 0.00    0.60 0.00 0.00    0.00 0.88 0.00
   2 6    0.00 0.00 0.00 -0.46 0.00 0.00    0.00  -0.16 0.00
   3 6    0.00 0.00 0.00 -0.30 0.00 0.00    0.00  -0.15 0.00
   4 6    0.00 0.00 0.00 -0.31 0.00 0.00    0.00  -0.16 0.00
   5 6    0.00 0.00 0.00 -0.06 0.00 0.00    0.00  -0.15 0.00
   6 6    0.00 0.00 0.00 -0.10 0.00 0.00    0.00  -0.16 0.00
   7 6    0.00 0.00 0.00    0.07 0.00 0.00    0.00  -0.16 0.00
   8 8    0.00 0.00 0.00    0.29 0.00 0.00    0.00  -0.16 0.00
   9 1    0.00 0.71 0.00 -0.38 0.00 0.00    0.00  -0.15 0.00
10 1    0.00  -0.71 0.00    0.04 0.00 0.00    0.00  -0.15 0.00
                  4                   5                   6
                  ?A                   B2                   ?A
Frequencies --       NaN                   NaN                   NaN
Red. masses -- 11.0093             10.3874             11.6915
Frc consts  --       NaN                   NaN                   NaN
IR Inten -- 29.2217             19.5671             234.3995
  Atom  AN    X    Y    Z       X    Y    Z       X    Y    Z
   1 8    0.00 0.00 0.61    0.00 0.00 0.00    0.00 0.00 0.00
   2 6    0.00 0.01  -0.36    0.72 0.00 0.00    0.00 0.92 0.01
   3 6    0.00  -0.15  -0.25 -0.33 0.00 0.00    0.00  -0.14 0.00
   4 6    0.00 0.15  -0.24 -0.37 0.00 0.00    0.00  -0.15 0.00
   5 6    0.00  -0.15  -0.09 -0.11 0.00 0.00    0.00  -0.14 0.00
   6 6    0.00 0.15  -0.09 -0.16 0.00 0.00    0.00  -0.15 0.00
   7 6    0.00 0.01 0.02    0.01 0.00 0.00    0.00  -0.14 0.00
   8 8    0.00 0.01 0.17    0.21 0.00 0.00    0.00  -0.14  -0.01
   9 1    0.00  -0.26  -0.32 -0.40 0.00 0.00    0.00  -0.13 0.01
10 1    0.00  -0.26  -0.02    0.00 0.00 0.00    0.00  -0.13 0.00
                  7                   8                   9
                  ?A                   B2                   ?A
Frequencies --       NaN                   NaN                   NaN
Red. masses --    9.8057                4.4935                9.8271
Frc consts  --       NaN                   NaN                   NaN
IR Inten -- 76.2495             13.5754                2.5716
  Atom  AN    X    Y    Z       X    Y    Z       X    Y    Z
   1 8    0.00 0.00 0.00    0.00 0.00 0.00    0.00 0.00 0.00
   2 6    0.00 0.00 0.74    0.00 0.00 0.00    0.00 0.00 0.00
   3 6    0.00  -0.12  -0.27    0.41 0.00 0.00    0.00 0.79  -0.11
   4 6    0.00 0.13  -0.26 -0.13 0.00 0.00    0.00  -0.07  -0.10
   5 6    0.00  -0.12  -0.13 -0.34 0.00 0.00    0.00  -0.24  -0.01
   6 6    0.00 0.13  -0.13    0.03 0.00 0.00    0.00  -0.07  -0.01
   7 6    0.00 0.01  -0.04 -0.03 0.00 0.00    0.00  -0.15 0.05
   8 8    0.00 0.01 0.09    0.12 0.00 0.00    0.00  -0.15 0.14
   9 1    0.00  -0.22  -0.32 -0.72 0.00 0.00    0.00  -0.31  -0.15
10 1    0.00  -0.22  -0.07 -0.41 0.00 0.00    0.00  -0.31 0.03
                  10                   11                   12
                  ?A                   B2                   ?A
Frequencies --       NaN                   NaN                   NaN
Red. masses --    9.1961                9.4308             11.7234
Frc consts  --       NaN                   NaN                   NaN
IR Inten --    4.4578                0.2160                7.0192
  Atom  AN    X    Y    Z       X    Y    Z       X    Y    Z
   1 8    0.00 0.00 0.00    0.00 0.00 0.00    0.00 0.00 0.00
   2 6    0.00 0.00 0.00    0.00 0.00 0.00    0.00 0.00 0.00
   3 6    0.00 0.00 0.73    0.00 0.00 0.00    0.00 0.00 0.00
   4 6    0.00 0.11  -0.30    0.52 0.00 0.00    0.00 0.85 0.16
   5 6    0.00  -0.14  -0.17 -0.08 0.00 0.00    0.00  -0.08 0.04
   6 6    0.00 0.11  -0.18 -0.63 0.00 0.00    0.00  -0.31 0.04
   7 6    0.00  -0.01  -0.09 -0.12 0.00 0.00    0.00  -0.20  -0.04
   8 8    0.00  -0.02 0.04    0.24 0.00 0.00    0.00  -0.20  -0.16
   9 1    0.00  -0.23  -0.37 -0.42 0.00 0.00    0.00 0.01 0.22
10 1    0.00  -0.23  -0.12    0.28 0.00 0.00    0.00 0.01  -0.02
                  13                   14                   15
                  ?A                   B2                   ?A
Frequencies --       NaN                   NaN                   NaN
Red. masses --    6.7253                1.6466                5.9616
Frc consts  --       NaN                   NaN                   NaN
IR Inten -- 14.3782             44.2147             13.3641
  Atom  AN    X    Y    Z       X    Y    Z       X    Y    Z
   1 8    0.00 0.00 0.00    0.00 0.00 0.00    0.00 0.00 0.00
   2 6    0.00 0.00 0.00    0.00 0.00 0.00    0.00 0.00 0.00
   3 6    0.00 0.00 0.00    0.00 0.00 0.00    0.00 0.00 0.00
   4 6    0.00 0.00 0.56    0.00 0.00 0.00    0.00 0.00 0.00
   5 6    0.00  -0.17  -0.24    0.21 0.00 0.00    0.00 0.55  -0.10
   6 6    0.00 0.19  -0.25    0.02 0.00 0.00    0.00  -0.03  -0.11
   7 6    0.00 0.02  -0.11 -0.11 0.00 0.00    0.00  -0.19 0.01
   8 8    0.00 0.01 0.07    0.00 0.00 0.00    0.00  -0.19 0.17
   9 1    0.00  -0.31  -0.52 -0.80 0.00 0.00    0.00  -0.47  -0.35
10 1    0.00  -0.31  -0.16 -0.56 0.00 0.00    0.00  -0.47  -0.03
                  16                   17                   18
                  ?A                   B2                   ?A
Frequencies --       NaN                   NaN                   NaN
Red. masses --    6.9195                2.8690                8.3312
Frc consts  --       NaN                   NaN                   NaN
IR Inten --    1.5785             62.0413             11.5157
  Atom  AN    X    Y    Z       X    Y    Z       X    Y    Z
   1 8    0.00 0.00 0.00    0.00 0.00 0.00    0.00 0.00 0.00
   2 6    0.00 0.00 0.00    0.00 0.00 0.00    0.00 0.00 0.00
   3 6    0.00 0.00 0.00    0.00 0.00 0.00    0.00 0.00 0.00
   4 6    0.00 0.00 0.00    0.00 0.00 0.00    0.00 0.00 0.00
   5 6    0.00 0.00 0.63    0.00 0.00 0.00    0.00 0.00 0.00
   6 6    0.00 0.11  -0.30    0.15 0.00 0.00    0.00 0.62 0.21
   7 6    0.00  -0.02  -0.19 -0.36 0.00 0.00    0.00  -0.28 0.03
   8 8    0.00  -0.03  -0.05    0.10 0.00 0.00    0.00  -0.27  -0.22
   9 1    0.00  -0.27  -0.51    0.02 0.00 0.00    0.00 0.15 0.57
10 1    0.00  -0.27  -0.23    0.91 0.00 0.00    0.00 0.15 0.08
                  19                   20                   21
                  ?A                   B2                   ?A
Frequencies --       NaN                   NaN                   NaN
Red. masses --    2.6969                1.2659                9.9328
Frc consts  --       NaN                   NaN                   NaN
IR Inten -- 47.3561                2.9646             313.9099
  Atom  AN    X    Y    Z       X    Y    Z       X    Y    Z
   1 8    0.00 0.00 0.00    0.00 0.00 0.00    0.00 0.00 0.00
   2 6    0.00 0.00 0.00    0.00 0.00 0.00    0.00 0.00 0.00
   3 6    0.00 0.00 0.00    0.00 0.00 0.00    0.00 0.00 0.00
   4 6    0.00 0.00 0.00    0.00 0.00 0.00    0.00 0.00 0.00
   5 6    0.00 0.00 0.00    0.00 0.00 0.00    0.00 0.00 0.00
   6 6    0.00 0.00 0.32    0.00 0.00 0.00    0.00 0.00 0.00
   7 6    0.00 0.03  -0.22    0.11 0.00 0.00    0.00 0.70 0.04
   8 8    0.00 0.02  -0.01 -0.09 0.00 0.00    0.00  -0.48  -0.05
   9 1    0.00  -0.36  -0.72 -0.69 0.00 0.00    0.00  -0.32 0.25
10 1    0.00  -0.36  -0.28    0.71 0.00 0.00    0.00  -0.32 0.06
                  22                   23                   24
                  ?A                   ?A                   ?A
Frequencies --       NaN                   NaN                   NaN
Red. masses --    2.6467                1.1179                1.0277
Frc consts  --       NaN                   NaN                   NaN
IR Inten -- 66.4239             29.7699                0.5752
  Atom  AN    X    Y    Z       X    Y    Z       X    Y    Z
   1 8    0.00 0.00 0.00    0.00 0.00 0.00    0.00 0.00 0.00
   2 6    0.00 0.00 0.00    0.00 0.00 0.00    0.00 0.00 0.00
   3 6    0.00 0.00 0.00    0.00 0.00 0.00    0.00 0.00 0.00
   4 6    0.00 0.00 0.00    0.00 0.00 0.00    0.00 0.00 0.00
   5 6    0.00 0.00 0.00    0.00 0.00 0.00    0.00 0.00 0.00
   6 6    0.00 0.00 0.00    0.00 0.00 0.00    0.00 0.00 0.00
   7 6    0.00 0.00 0.33    0.00 0.00 0.00    0.00 0.00 0.00
   8 8    0.00 0.03  -0.17    0.00 0.07  -0.05    0.00 0.00 0.04
   9 1    0.00  -0.27  -0.75    0.00  -0.57 0.55    0.00 0.00 0.36
10 1    0.00  -0.27  -0.39    0.00  -0.57 0.18    0.00 0.00  -0.93

Leave Link  103 at Wed Apr 23 11:29:26 2014, MaxMem= 1572864000 cpu:    1.0
(Enter /export/home/ryb//g09/l9999.exe)

Test job not archived.
1\1\GINC-WORK123\Freq\RSACCI\6-31G\C6H2O2\RYB\23-Apr-2014\0\\#p sac=(m
axr2op=800000,saconly,targetstate=(spinstate=singlet,symmetry=1,root=0
))/6-31g iop(5/13=1) freq=(hpmode,intmodes)\\sac-neutral-opt\\0,1\O,0.
,0.,0.\C,0.,0.,1.22555919\C,1.287359153,0.,2.0484374468\C,-1.137471075
3,0.,2.1725974649\C,1.3241407959,0.,3.3961256138\C,-1.1038519352,0.,3.
4044107752\C,0.0835812695,0.,4.2879968354\O,0.1504283772,0.,5.51173160
74\H,2.1956139304,0.,1.4624040823\H,2.2630082108,0.,3.9317465828\\Vers
ion=EM64L-G09RevA.01\State=1-A1\HF=-377.7531752\RMSD=1.655e-09\RMSF=6.
517e-04\Thermal=0.0028326\Dipole=0.9004517,0.,-0.0245755\DipoleDeriv=-
0.5031626,-0.0014391,-0.0296415,0.,-0.87877,0.,0.040535,0.0003079,-1.2
625868,1.0134693,-0.0032508,0.0602947,0.,-0.0716827,0.,-0.304004,0.003
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.,0.,0.\\0.00032046,0.,0.00135949,-0.00019274,0.,-0.00103292,-0.000965
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137495,0.00033197,0.,-0.00029381,0.00034750,0.,0.00027527\\\@

IN-LAWS ARE LIKE SEEDS. YOU DON'T NEED THEM
BUT THEY COME WITH THE TOMATO.
Job cpu time: 14 days  5 hours 33 minutes 46.1 seconds.
File lengths (MBytes):  RWF= 4690 Int=    0 D2E=    0 Chk=    61 Scr= 201
Normal termination of Gaussian 09 at Wed Apr 23 11:29:27 2014.

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