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shangxh

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[求助] 优化结构出错，没提示在哪错的，求助！

%chk=2-opt.chk
%mem=4gb
%nproc=4
#p b3lyp/genecp opt iop(6/7=3) test

opt

0 1

分子坐标

C H O N F P 0
6-31G*
****
Ir 0
lanl2dz
****

Ir 0
lanl2dz

下面是输出文件：

Leave Link  401 at Thu Nov  3 23:14:57 2011, MaxMem=  536870912 cpu:    122.0
(Enter /plate/wu_user1/g09//g09/l502.exe)
Closed shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
Using DIIS extrapolation, IDIIS=  1040.
Integral symmetry usage will be decided dynamically.
   796159 words used for storage of precomputed grid.
IEnd=    3540294 IEndB=    3540294 NGot= 536870912 MDV= 534252611
LenX= 534252611 LenY= 533347259
Fock matrices will be formed incrementally for  20 cycles.

Cycle 1  Pass 1  IDiag  1:
FoFCou: FMM=T IPFlag=          0 FMFlag=    100000 FMFlg1=       2001
      NFxFlg=          0 DoJE=F BraDBF=F KetDBF=F FulRan=T
      Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    0 IOpCl=  0
      NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
      I1Cent=          0 NGrid=          0.
Symmetry not used in FoFCou.
FMM levels:  10  Number of levels for PrismC: 9
Defaulting to unpruned grid for atomic number  77.
Defaulting to unpruned grid for atomic number  77.
Defaulting to unpruned grid for atomic number  77.
Defaulting to unpruned grid for atomic number  77.
E= -3270.70123557633
DIIS: error= 4.86D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -3270.70123557633    IErMin= 1 ErrMin= 4.86D-02
ErrMax= 4.86D-02 EMaxC= 1.00D-01 BMatC= 2.39D+00 BMatP= 2.39D+00
IDIUse=3 WtCom= 5.14D-01 WtEn= 4.86D-01
Coeff-Com:  0.100D+01
Coeff-En: 0.100D+01
Coeff:    0.100D+01
Gap=    0.657 Goal= None Shift= 0.000
GapD= 0.657 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=1.06D-02 MaxDP=8.24D-01             OVMax= 5.30D-01

Cycle 2  Pass 1  IDiag  1:
RMSU=  3.75D-03 CP:  1.00D+00
E= -3270.28870575328    Delta-E=       0.412529823046 Rises=F Damp=T
DIIS: error= 2.71D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -3270.70123557633    IErMin= 2 ErrMin= 2.71D-02
ErrMax= 2.71D-02 EMaxC= 1.00D-01 BMatC= 8.97D-01 BMatP= 2.39D+00
IDIUse=3 WtCom= 7.29D-01 WtEn= 2.71D-01
Coeff-Com:  0.336D+00 0.664D+00
Coeff-En: 0.557D+00 0.443D+00
Coeff:    0.396D+00 0.604D+00
Gap=    0.035 Goal= None Shift= 0.000
RMSDP=5.87D-03 MaxDP=5.83D-01 DE= 4.13D-01 OVMax= 9.98D-01

Cycle 3  Pass 1  IDiag  1:
RMSU=  2.39D-03 CP:  9.55D-01  1.03D-01
E= -3265.06044041376    Delta-E=       5.228265339529 Rises=F Damp=F
DIIS: error= 4.90D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 1 EnMin= -3270.70123557633    IErMin= 2 ErrMin= 2.71D-02
ErrMax= 4.90D-02 EMaxC= 1.00D-01 BMatC= 5.46D+00 BMatP= 8.97D-01
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
EnCoef did 11 forward-backward iterations
Coeff-En: 0.371D+00 0.500D+00 0.129D+00
Coeff:    0.371D+00 0.500D+00 0.129D+00
Gap= -0.021 Goal= None Shift= 0.000
RMSDP=3.23D-03 MaxDP=5.68D-01 DE= 5.23D+00 OVMax= 5.00D-01

Cycle 4  Pass 1  IDiag  1:
RMSU=  1.33D-03 CP:  9.72D-01  3.42D-01  3.25D-01
E= -3272.58974476742    Delta-E=    -7.529304353660 Rises=F Damp=F
DIIS: error= 2.44D-02 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -3272.58974476742    IErMin= 4 ErrMin= 2.44D-02
ErrMax= 2.44D-02 EMaxC= 1.00D-01 BMatC= 4.73D-01 BMatP= 8.97D-01
IDIUse=3 WtCom= 7.56D-01 WtEn= 2.44D-01
EnCoef did    4 forward-backward iterations
Coeff-Com:  0.242D+00 0.158D+00 0.636D-01 0.536D+00
Coeff-En: 0.163D+00 0.000D+00 0.106D-02 0.836D+00
Coeff:    0.223D+00 0.120D+00 0.484D-01 0.609D+00
Gap=    0.176 Goal= None Shift= 0.000
RMSDP=1.75D-03 MaxDP=2.58D-01 DE=-7.53D+00 OVMax= 2.66D-01

Cycle 5  Pass 1  IDiag  1:
RMSU=  6.88D-04 CP:  9.69D-01  1.11D-01  2.75D-01  5.97D-01
E= -3272.80991397267    Delta-E=    -0.220169205251 Rises=F Damp=F
DIIS: error= 2.42D-02 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -3272.80991397267    IErMin= 5 ErrMin= 2.42D-02
ErrMax= 2.42D-02 EMaxC= 1.00D-01 BMatC= 2.53D-01 BMatP= 4.73D-01
IDIUse=3 WtCom= 7.58D-01 WtEn= 2.42D-01
Coeff-Com:  0.111D+00 0.316D-01 0.794D-02 0.451D+00 0.398D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.375D+00 0.625D+00
Coeff:    0.838D-01 0.240D-01 0.602D-02 0.433D+00 0.453D+00
Gap=    0.149 Goal= None Shift= 0.000
RMSDP=8.63D-04 MaxDP=1.55D-01 DE=-2.20D-01 OVMax= 1.30D-01

Cycle 6  Pass 1  IDiag  1:
RMSU=  2.30D-04 CP:  9.71D-01  1.89D-01  2.76D-01  7.67D-01  3.81D-01
E= -3273.02802818495    Delta-E=    -0.218114212277 Rises=F Damp=F
DIIS: error= 4.58D-03 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -3273.02802818495    IErMin= 6 ErrMin= 4.58D-03
ErrMax= 4.58D-03 EMaxC= 1.00D-01 BMatC= 2.08D-02 BMatP= 2.53D-01
IDIUse=3 WtCom= 9.54D-01 WtEn= 4.58D-02
Coeff-Com: -0.407D-02 0.550D-02 0.315D-02 0.964D-01 0.260D+00 0.639D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.885D-01 0.912D+00
Coeff:    -0.388D-02 0.524D-02 0.300D-02 0.920D-01 0.252D+00 0.651D+00
Gap=    0.139 Goal= None Shift= 0.000
RMSDP=2.62D-04 MaxDP=2.96D-02 DE=-2.18D-01 OVMax= 2.62D-02

Cycle 7  Pass 1  IDiag  1:
RMSU=  1.12D-04 CP:  9.71D-01  1.79D-01  2.85D-01  7.58D-01  5.33D-01
                  CP:  5.88D-01
E= -3273.04352236981    Delta-E=    -0.015494184861 Rises=F Damp=F
DIIS: error= 1.32D-03 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -3273.04352236981    IErMin= 7 ErrMin= 1.32D-03
ErrMax= 1.32D-03 EMaxC= 1.00D-01 BMatC= 4.19D-03 BMatP= 2.08D-02
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02
Coeff-Com: -0.184D-01 0.600D-02 0.229D-02-0.115D-01 0.104D+00 0.426D+00
Coeff-Com:  0.492D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.156D+00
Coeff-En: 0.844D+00
Coeff:    -0.182D-01 0.592D-02 0.226D-02-0.114D-01 0.102D+00 0.423D+00
Coeff:    0.496D+00
Gap=    0.136 Goal= None Shift= 0.000
RMSDP=1.11D-04 MaxDP=6.39D-03 DE=-1.55D-02 OVMax= 1.33D-02

Cycle 8  Pass 1  IDiag  1:
RMSU=  3.96D-05 CP:  9.70D-01  1.76D-01  2.88D-01  7.58D-01  5.29D-01
                  CP:  7.53D-01  5.18D-01
E= -3273.04734192268    Delta-E=    -0.003819552878 Rises=F Damp=F
DIIS: error= 4.17D-04 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -3273.04734192268    IErMin= 8 ErrMin= 4.17D-04
ErrMax= 4.17D-04 EMaxC= 1.00D-01 BMatC= 3.18D-04 BMatP= 4.19D-03
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.17D-03
Coeff-Com: -0.991D-02 0.403D-02 0.817D-03-0.154D-01 0.395D-01 0.187D+00
Coeff-Com:  0.289D+00 0.505D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.405D-02 0.996D+00
Coeff:    -0.987D-02 0.401D-02 0.814D-03-0.153D-01 0.393D-01 0.186D+00
Coeff:    0.287D+00 0.507D+00
Gap=    0.136 Goal= None Shift= 0.000
RMSDP=2.99D-05 MaxDP=1.72D-03 DE=-3.82D-03 OVMax= 4.23D-03

Cycle 9  Pass 1  IDiag  1:
RMSU=  1.20D-05 CP:  9.70D-01  1.77D-01  2.87D-01  7.57D-01  5.30D-01
                  CP:  7.60D-01  5.97D-01  6.38D-01
E= -3273.04765214842    Delta-E=    -0.000310225734 Rises=F Damp=F
DIIS: error= 1.21D-04 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -3273.04765214842    IErMin= 9 ErrMin= 1.21D-04
ErrMax= 1.21D-04 EMaxC= 1.00D-01 BMatC= 2.53D-05 BMatP= 3.18D-04
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
Coeff-Com: -0.278D-02 0.103D-02 0.244D-03-0.668D-02 0.816D-02 0.430D-01
Coeff-Com:  0.894D-01 0.265D+00 0.603D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff:    -0.278D-02 0.103D-02 0.244D-03-0.668D-02 0.815D-02 0.430D-01
Coeff:    0.893D-01 0.265D+00 0.603D+00
Gap=    0.136 Goal= None Shift= 0.000
RMSDP=8.88D-06 MaxDP=4.52D-04 DE=-3.10D-04 OVMax= 1.28D-03

Cycle  10  Pass 1  IDiag  1:
RMSU=  4.72D-06 CP:  9.70D-01  1.76D-01  2.87D-01  7.57D-01  5.31D-01
                  CP:  7.63D-01  5.99D-01  7.03D-01  7.70D-01
E= -3273.04767528988    Delta-E=    -0.000023141463 Rises=F Damp=F
DIIS: error= 4.63D-05 at cycle  10 NSaved=  10.
NSaved=10 IEnMin=10 EnMin= -3273.04767528988    IErMin=10 ErrMin= 4.63D-05
ErrMax= 4.63D-05 EMaxC= 1.00D-01 BMatC= 5.17D-06 BMatP= 2.53D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.343D-03-0.145D-03 0.698D-04-0.224D-02-0.128D-03 0.127D-02
Coeff-Com:  0.187D-01 0.101D+00 0.361D+00 0.521D+00
Coeff:    -0.343D-03-0.145D-03 0.698D-04-0.224D-02-0.128D-03 0.127D-02
Coeff:    0.187D-01 0.101D+00 0.361D+00 0.521D+00
Gap=    0.136 Goal= None Shift= 0.000
RMSDP=3.65D-06 MaxDP=2.24D-04 DE=-2.31D-05 OVMax= 4.39D-04

Cycle  11  Pass 1  IDiag  1:
RMSU=  1.65D-06 CP:  9.70D-01  1.76D-01  2.87D-01  7.57D-01  5.31D-01
                  CP:  7.63D-01  6.05D-01  7.14D-01  8.34D-01  6.66D-01

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明月

1楼2011-11-04 09:44:29

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

caijj09

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这是用MS模拟的吗？

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自强不息

2楼2011-11-04 11:08:15

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gazelle0214

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【答案】应助回帖

★
ghcacj(金币+1): 谢谢 2011-11-04 22:03:36

你这个作业中断，是机器中断作业才停的。你可以重新提交作业再试试。

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3楼2011-11-04 11:12:41

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shangxh

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是机器和g09不兼容的问题，用g03就可以了

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明月

4楼2011-11-04 13:45:29

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【答案】应助回帖

感谢参与，应助指数 +1

Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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   Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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               (A) (A) (A) (A) (A)
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 3.15D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
HarFok:  IExCor= 402 AccDes= 0.00D+00 IRadAn=       5 IDoV=1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
"rout2-int1-opt.log" 2264L, 145234C
这个该怎么办呢？

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5楼2012-03-19 16:47:59

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frank797

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专业: 高分子材料结构与性能

【答案】应助回帖

请各位大侠帮帮忙哦
就这下面这个东东，困扰我几天了，算了好久，没运算了。打开log文件一看，就出现下面这个：
  Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A)
   Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A)
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 3.15D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
HarFok:  IExCor= 402 AccDes= 0.00D+00 IRadAn=       5 IDoV=1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
"rout2-int1-opt.log" 2264L, 145234C

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6楼2012-03-19 16:49:26

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

frank797

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应助: 5 (幼儿园)
金币: 1140.1
散金: 170
帖子: 390
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虫号: 1613230
注册: 2012-02-12
性别: GG
专业: 高分子材料结构与性能

这个是。com文件，算出来后跟楼主的一样一样的。请大家帮忙分析一下哦，非常感谢。小弟初来咋到，新手一个，还望各位大侠给力，帮忙
%chk=rout1-int1-opt4.chk
%mem=4gb
%nproc=4
#b3lyp/6-31+g* opt=maxcycle=500

opt

0 1
C    0.000000    0.000000    0.000000
C    0.000000    0.000000    1.395425
C    1.226825    0.000000    2.062147
C    2.440216    0.001727    1.364530
C    2.411822    0.012877 -0.027434
C    1.196134    0.012172 -0.731883
S    1.315343    0.027181    3.842683
O    0.888571    1.358844    4.396790
B -0.719067    2.150451    4.526555
F -1.299978    1.918412    3.316106
C    1.188060    0.028044 -2.241610
O    2.658771 -0.381517    4.267697
N    0.096477 -1.059588    4.282844
C -0.015124 -1.384164    5.722687
C    0.489125 -2.404013    4.766046
F -0.319934    3.417110    4.763888
F -1.276045    1.482654    5.573056
H    0.703888 -0.929194    6.400026
H -1.041946 -1.397278    6.074270
H -0.160738 -3.194848    4.401870
H    1.552756 -2.631264    4.789003
H    3.381917 -0.016150    1.902868
H    3.351247    0.017576 -0.575217
H -0.951181 -0.003204 -0.526036
H -0.930039    0.005963    1.949454
H    0.170822 -0.044125 -2.638193
H    1.633535    0.953836 -2.626801
H    1.770960 -0.806313 -2.650254

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7楼2012-03-19 16:53:25

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