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小木虫论坛-学术科研互动平台 » 计算模拟区 » 分子模拟 » MS » 优化结构出错，没提示在哪错的，求助！
北京石油化工学院2026年研究生招生接收调剂公告
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shangxh

新虫 (正式写手)

[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
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shangxh

新虫 (正式写手)
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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caijj09

木虫 (职业作家)
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

银虫 (小有名气)

【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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frank797

铜虫 (正式写手)

【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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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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努力锻造能写会道的自己！
5楼2012-03-19 16:47:59
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[考研] 调剂求院校招收 +6 鹤鲸鸽 2026-03-28 6/300 2026-03-29 08:15 by fmesaito
[考研] 0856求调剂 +13 zhn03 2026-03-25 14/700 2026-03-29 08:13 by fmesaito
[考研] 0703化学调剂，求导师收 +9 天天好运来上岸� 2026-03-24 10/500 2026-03-28 22:17 by chemzp
[考研] 求调剂 +7 争取九点睡 2026-03-28 8/400 2026-03-28 21:07 by 争取九点睡
[考研] 343求调剂 +5 爱羁绊 2026-03-28 5/250 2026-03-28 20:53 by 唐沐儿
[考研] 生物学学硕，一志愿湖南大学，初试成绩338 +6 YYYYYNNNNN 2026-03-26 7/350 2026-03-28 20:52 by 唐沐儿
[考研] 083000学硕274求调剂 +8 Li李鱼 2026-03-26 8/400 2026-03-28 20:33 by 加油向未来啊
[考研] 求调剂 +6 芦lty 2026-03-25 7/350 2026-03-28 13:13 by 唐沐儿
[考研] 调剂 +3 好好读书。 2026-03-28 3/150 2026-03-28 12:04 by 王保杰33
[考研] 085602 307分 求调剂 +7 不知道叫什么！ 2026-03-26 7/350 2026-03-28 09:57 by 神马都不懂
[考研] 考研化学308分求调剂 +10 你好明天你好 2026-03-23 12/600 2026-03-27 14:43 by shangxh
[考研] 求调剂323材料与化工 +7 1124361 2026-03-24 7/350 2026-03-27 10:22 by wangjy2002
[考研] 276求调剂。有半年电池和半年高分子实习经历 +10 材料学257求调剂 2026-03-23 11/550 2026-03-27 10:13 by YCIT- LHL
[考研] 材料科学与工程 317求调剂 +4 JKSOIID 2026-03-26 4/200 2026-03-26 15:58 by 不吃魚的貓
[考研] 一志愿天津大学339材料与化工求调剂 +3 江往卖鱼 2026-03-26 3/150 2026-03-26 09:42 by 王小欠i
[考研] 求调剂 +6 研研，接电话 2026-03-24 7/350 2026-03-24 17:01 by barlinike
[考研] 一志愿重庆大学085700资源与环境，总分308求调剂 +7 墨墨漠 2026-03-23 8/400 2026-03-23 20:36 by Creta
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