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标题: 求助做过渡态时出现的问题 [打印本页]

作者
Author: 批发香菜 时间: 2024-5-22 14:13
标题: 求助做过渡态时出现的问题
计算小白，麻烦各位老师帮帮忙看一下。刚刚接触gaussian,想先做别人发过的文章，看看可不可以复现。在做过渡态时遇到了这种情况，下面是我的代码。里面的基组都是用的文章中的。谢谢各位老师了。
%nprocshared=12
%mem=4GB
%chk=TS1.chk
#p B3LYP/genecp opt(ts,gdiis,cartesian,calcfc,noeigen) freq scrf=(SMD,solvent=toluene)
iop(5/13=1) iop(1/11=1) optcyc=150 scf=(maxcycle=150,xqc) iop(2/16=1) int=ultrafine nosymm

x

0 2
Ru             -4.87834600 3.69669954 1.07334395
C                -6.86896064 5.33343400 0.69309694
C                -7.04357238 4.26400010 1.57189914
C                -6.80366977 2.95978332 1.13982615
C                -6.39009041 2.72444567 -0.17196074
C                -6.21599890 3.79363399 -1.05063332
C                -6.45506628 5.09826899 -0.61798544
H                -7.36914547 4.44979492 2.60569034
H                -6.94067383 2.11684408 1.83263192
H                -5.89006632 3.60848672 -2.08453983
H                -6.31756717 5.94101888 -1.31080262
C                -6.12536126 1.28424047 -0.64874946
H                -5.10724310 1.02350260 -0.44787342
C                -7.06043262 0.31584189 0.09921160
H                -7.04148624 -0.64031041 -0.38069860
H                -6.73122513 0.21310698 1.11211237
H                -8.05827869 0.70188105 0.08590804
C                -6.39088981 1.18770208 -2.16261039
H                -5.62963846 1.72074708 -2.69294936
H                -6.38117446 0.16037806 -2.46162707
H                -7.34634708 1.61490578 -2.38509274
C                -7.13332727 6.77345645 1.17063817
H                -6.50137146 7.44916327 0.63309549
H                -8.15790952 7.02566484 0.99309343
H                -6.92438405 6.84607588 2.21752362
C                -3.96986861 7.50188520 1.71757752
C                -4.21110724 8.63732445 2.49156270
C                -4.62614789 8.50320275 3.81631716
C                -4.80127337 7.23317647 4.36729889
C                -4.56053075 6.09805566 3.59329583
C                -4.14441781 6.23238950 2.26845081
H                -3.64222150 7.60784604 0.67327752
H                -4.07266234 9.63802755 2.05720330
H                -4.81570924 9.39812097 4.42663214
H                -5.12858118 7.12767526 5.41182530
H                -3.77277047 4.75260010 1.20669498
C                -4.75368413 4.69625538 4.20095343
C                -5.83422056 4.75614762 5.29660572
H                -5.44380421 5.26116607 6.15534401
O                -5.16270749 3.78525700 3.17739013
S                -6.31390168 3.10247314 5.74790022
O                -4.96541204 2.11754614 5.76776214
C                -7.05892710 3.12106719 7.36437521
H                -7.89404604 3.79000391 7.36452555
H                -7.39138760 2.13544978 7.61523044
H                -6.33919979 3.44892521 8.08507051
C                -7.48586943 2.48000770 4.56154935
H                -8.02122294 3.29778522 4.12619139
H                -6.96657505 1.94479322 3.79423011
H                -8.17430749 1.82326614 5.05108338
C                -2.23200359 4.68290933 1.55675467
O                -2.83370407 5.75825272 1.30148289
O                -2.88282061 3.66806065 1.91743448
C                -0.69920245 4.60887735 1.42775885
H                -0.43893936 4.31001975 0.43385379
H                -0.27713643 5.57043077 1.63312510
H                -0.31653379 3.89474371 2.12667075

C H O S 0
6-31G(d)
****
Ru 0
lanl2dz
****

Ru 0
lanl2dz

Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
Ernie:  1 primitive shells out of 437 were deleted.
462 basis functions, 945 primitive gaussians, 491 cartesian basis functions
113 alpha electrons    112 beta electrons
   nuclear repulsion energy    3337.5487719952 Hartrees.
IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
IRadAn=    5 IRanWt=    -1 IRanGd=          0 ICorTp=0 IEmpDi=  4
NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Force inversion solution in PCM.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model             : PCM.
Atomic radii       : SMD-Coulomb.
Polarization charges : Total charges.
Charge compensation  : None.
Solution method    : Matrix inversion.
Cavity type       : VdW (van der Waals Surface) (Alpha=1.000).
Cavity algorithm    : GePol (No added spheres)
                     Default sphere list used, NSphG= 57.
                     Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                     Smoothing algorithm: York/Karplus (Gamma=1.0000).
                     Polarization charges: spherical gaussians, with
                                          point-specific exponents (IZeta= 3).
                     Self-potential: point-specific (ISelfS= 7).
                     Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives    : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                     Cavity 1st derivative terms included.
2nd derivatives    : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                     Cavity 2nd derivative terms included.
Solvent             : Toluene, Eps= 2.374100 Eps(inf)= 2.238315
------------------------------------------------------------------------------
GePol: Number of generator spheres                =    57
GePol: Total number of spheres                   =    57
GePol: Number of exposed spheres                   =    56 ( 98.25%)
GePol: Number of points                            = 3869
GePol: Average weight of points                   =    0.11
GePol: Minimum weight of points                   = 0.69D-11
GePol: Maximum weight of points                   = 0.20891
GePol: Number of points with low weight          =    247
GePol: Fraction of low-weight points (<1% of avg) =    6.38%
GePol: Cavity surface area                         = 432.117 Ang**2
GePol: Cavity volume                               = 461.707 Ang**3
------------------------------------------------------------------------------
Atomic radii for non-electrostatic terms: SMD-CDS.
------------------------------------------------------------------------------
PCM non-electrostatic energy =       -0.0105726802 Hartrees.
Nuclear repulsion after PCM non-electrostatic terms =    3337.5381993150 Hartrees.
Leave Link  301 at Mon Jun 22 05:19:21 2020, MaxMem= 536870912 cpu:             1.2 elap:             0.1
(Enter /opt/app/g16a03/g16/l302.exe)
NPDir=0 NMtPBC=    1 NCelOv=    1 NCel=    1 NClECP=    1 NCelD=    1
      NCelK=    1 NCelE2=    1 NClLst=    1 CellRange=    0.0.
One-electron integrals computed using PRISM.
1 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 15400 NPrTT= 95867 LenC2= 13322 LenP2D= 46337.
LDataN:  DoStor=T MaxTD1= 5 Len=  102
NBasis= 462 RedAO= T EigKep=  3.71D-04  NBF= 462
NBsUse= 462 1.00D-06 EigRej= -1.00D+00 NBFU= 462
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=          5 IRanWt=       -1 IRanGd=          0 AccXCQ= 0.00D+00.
Defaulting to unpruned grid for atomic number  44.
Generated NRdTot=    0 NPtTot=          0 NUsed=          0 NTot=       32
NSgBfM= 489 489 489 489 489 MxSgAt= 57 MxSgA2= 57.
Leave Link  302 at Mon Jun 22 05:19:22 2020, MaxMem= 536870912 cpu:             8.7 elap:             0.7
(Enter /opt/app/g16a03/g16/l303.exe)
DipDrv:  MaxL=1.
Leave Link  303 at Mon Jun 22 05:19:22 2020, MaxMem= 536870912 cpu:             0.7 elap:             0.1
(Enter /opt/app/g16a03/g16/l401.exe)
ExpMin= 2.50D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
Harris functional with IExCor=  402 and IRadAn=    5 diagonalized for initial guess.
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
Defaulting to unpruned grid for atomic number  44.
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=          0
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      wScrn=  0.000000 ICntrl=    500 IOpCl=  0 I1Cent= 200000004 NGrid=          0
      NMat0= 1 NMatS0=    1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1648.48167116148
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
Leave Link  401 at Mon Jun 22 05:19:25 2020, MaxMem= 536870912 cpu:             30.2 elap:             2.5
(Enter /opt/app/g16a03/g16/l502.exe)
Two-electron integral symmetry not used.
UHF open shell SCF:
Using DIIS extrapolation, IDIIS=  1040.
NGot= 536870912 LenX= 536378236 LenY= 536136664
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.
Fock matrices will be formed incrementally for  20 cycles.

Cycle 1  Pass 1  IDiag  1:
FoFJK:  IHMeth= 1 ICntrl=    0 DoSepK=F KAlg= 0 I1Cent=          0 FoldK=F
IRaf= 780000000 NMat=    1 IRICut=    1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=          0
      NFxFlg=          0 DoJE=F BraDBF=F KetDBF=F FulRan=T
      wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=          0 NGrid=          0
      NMat0= 1 NMatS0=    1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Defaulting to unpruned grid for atomic number  44.
Defaulting to unpruned grid for atomic number  44.
Defaulting to unpruned grid for atomic number  44.
Defaulting to unpruned grid for atomic number  44.
Defaulting to unpruned grid for atomic number  44.
Defaulting to unpruned grid for atomic number  44.
Defaulting to unpruned grid for atomic number  44.
Defaulting to unpruned grid for atomic number  44.
Defaulting to unpruned grid for atomic number  44.
Defaulting to unpruned grid for atomic number  44.
Defaulting to unpruned grid for atomic number  44.
Defaulting to unpruned grid for atomic number  44.

作者
Author: 北大-陶豫 时间: 2024-5-22 14:21
程序运行没有报错，但你的关键词很多都不合适，看：
谈谈学量子化学如何正确地入门
http://bbs.keinsci.com/forum.php ... 7&fromuid=19420
尤其是 IOp(5/13=1)，大毒草，社长专门批判过，看：http://sobereva.com/61
其实初学者只要记住一条：如果一个关键词你不知道是什么含义，就绝对不要用。

作者
Author: 批发香菜 时间: 2024-5-22 14:24

北大-陶豫发表于 2024-5-22 14:21
程序运行没有报错，但你的关键词很多都不合适，看：
谈谈学量子化学如何正确地入门
http://bbs.keinsci.c ...

谢谢老师，麻烦您了。

作者
Author: sobereva 时间: 2024-5-22 15:18
把此文仔细看了
常见的多余的和被滥用的Gaussian关键词
http://sobereva.com/331（http://bbs.keinsci.com/thread-3460-1-1.html）
乱加一堆多余的关键词纯粹自找麻烦

分清楚“关键词”和“代码”，下文说了
计算化学中的一些常见不良写法和用词
http://sobereva.com/298（http://bbs.keinsci.com/thread-1358-1-1.html）

加上#P监控SCF过程，别蒙在鼓里

内存别给得那么抠，看
Gaussian的安装方法及运行时的相关问题
http://sobereva.com/439（http://bbs.keinsci.com/thread-10814-1-1.html）

另外，建议有机会正经、系统、正确地学学计算，毛病太多了
北京科音初级量子化学培训班（http://www.keinsci.com/workshop/KEQC_content.html）

作者
Author: 批发香菜 时间: 2024-5-22 15:20

sobereva 发表于 2024-5-22 15:18
把此文仔细看了
常见的多余的和被滥用的Gaussian关键词
http://sobereva.com/331（http://bbs.keinsci.co ...

好的，谢谢老师指导。

欢迎光临计算化学公社 (http://bbs.keinsci.com/)