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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.
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发表于 Post on 2024-5-22 14:13:06
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发表于 Post on 2024-5-22 15:18:08