CCL:G: AW: G: Gaussian 09 - Problems with TDDFT geometry optimization

 Sent to CCL by: "Horkel, Ernst" [ehorkel_._ioc.tuwien.ac.at]
 Hello,
 yes, this seems to bet he solution, I started a separated job last night and the
 frequencies are still alive and running :-). Thanks to you and Theis (private
 email communication) for help!
 Ernst
 _______________________________________________________________
 Univ.Ass. Dipl.-Ing. Dr.techn. Ernst Horkel
 Institute of Applied Synthetic Chemistry,
 Vienna University of Technology          Tel.: +43-1-58801-15411
 Getreidemarkt 9/163OC,                         +43-644-60588-7122
 A-1060 Vienna, Austria                   Fax:  +43-1-58801-15499
 email: ehorkel##ioc.tuwien.ac.at
 -----Ursprüngliche Nachricht-----
 Von: owner-chemistry+ehorkel==ioc.tuwien.ac.at##ccl.net [mailto:owner-chemistry+ehorkel==ioc.tuwien.ac.at##ccl.net] Im Auftrag von
 Jamin Krinsky krinsky.jamin%gmail.com
 Gesendet: Mittwoch, 24. November 2010 21:28
 An: Horkel, Ernst
 Betreff: CCL:G: Gaussian 09 - Problems with TDDFT geometry optimization
 Sent to CCL by: Jamin Krinsky [krinsky.jamin#,#gmail.com]
 Dear Ernst,
 Nobody has replied to this so I'll give it an educated guess. It could
 be something about specifying what is actually two-part job, the "opt
 freq" keyword combination. Gaussian must do numerical frequencies for
 TD jobs and maybe the keywords generated automatically for the second
 (frequency) part are not compatible with that method. I would do the
 two parts separately anytime the first part works and the second
 doesn't. You already have the optimization part done, so make a copy
 of the .chk file from that job with a new name (newfile.chk for
 example below) and make a new input like this:
 %nprocshared=8
 %mem=4GB
 %chk=newfile.chk
 # freq td=(singlets,nstates=6,root=1) hf/6-31g(d,p) geom=checkpoint guess=read
 frequency part of calc
 0 1
 {make sure to put a few blank lines here!!!}
 You could also include the "read" option in the TD keyword to save
 some time but I can't remember exactly how that ends up behaving in
 these kinds of jobs.
 Regards,
 Jamin
 On Mon, Nov 22, 2010 at 4:42 AM, Ernst Horkel
 ehorkel++ioc.tuwien.ac.at <owner-chemistry[]ccl.net> wrote:
 >
 > Sent to CCL by: "Ernst  Horkel" [ehorkel=-=ioc.tuwien.ac.at]
 > Dear all,
 >
 > I intend to simulate electronic spectra of organic compunds using TDDFT
 level of theory. For this purpose I want to perform a geometry optimization of
 the 1st excited state (of benzene as an example) and an vibrational analysis of
 the minimum found. Unfortunately, the job fails and I have no idea why. IMHO the
 first job (geometry optimization) succeeds, but the second one doesn't.
 >
 > I am using G09 on a 8 core Opteron machine (all 8 cores, 4 GB RAM)
 >
 > So this is the (partial) output:
 >
 > -----SNIP-------
 >
 >   D24       -0.00016   0.00000   0.00000
   0.00007   0.00007  -0.00009
 >         Item            
   Value     Threshold  Converged?
 >  Maximum Force            0.000048
     0.000450     YES
 >  RMS     Force          
  0.000017     0.000300     YES
 >  Maximum Displacement     0.000107     0.001800
     YES
 >  RMS     Displacement     0.000032    
 0.001200     YES
 >  Predicted change in Energy=-1.673574D-08
 >  Optimization completed.
 >    -- Stationary point found.
 >                    
       ----------------------------
 >                    
       !   Optimized Parameters   !
 >                    
       ! (Angstroms and Degrees)  !
 >  --------------------------            
              
  --------------------------
 >  ! Name  Definition            
  Value          Derivative Info.    
            !
 >
  --------------------------------------------------------------------------------
 >  ! R1    R(1,2)            
      1.4138         -DE/DX =    0.0
                 !
 >
 > -----SNAP-----
 >
 > so this seems to tell me geometry optimization is OK;
 >
 > -----SNIP-------
 >
 > ZZZY=              0.0003 XXYY=  
          -89.8781 XXZZ=        
    -63.1837 YYZZ=            -63.1836
 >  XXYZ=             -0.0003 YYXZ=  
           -0.0010 ZZXY=        
      0.0000
 >  N-N= 2.014646440196D+02 E-N=-9.396066542997D+02  KE=
 2.300858570874D+02
 >
  1\1\GINC-MASTER\FOpt\RTD-HF-FC\6-31G(d,p)\C6H6\HANMIK\22-Nov-2010\0\\#
 >  opt freq td=(singlets,nstates=6,root=1) hf/6-31g(d,p) geom=connectivi
 >  ty\\benzol-test
 tddft\\0,1\C,6.5168316274,1.2693566194,0.001738384\C,7
 >
  .9306171845,1.2692925681,0.0021804376\C,8.637562195,2.4936128114,0.001
 >
  6217232\C,7.930730751,3.7180250171,0.0006395457\C,6.5169664187,3.71808
 >
  94956,0.0001753444\C,5.8100105637,2.4937526246,0.000783884\H,5.9799138
 >
  434,0.3394581721,0.0021016335\H,8.467444507,0.3393399532,0.0029641075\
 >
  H,9.7113385438,2.4935793196,0.0019875469\H,8.4676875942,4.6479015869,0
 >
  .0002526738\H,5.980104819,4.6480239866,-0.0007186233\H,4.7362355123,2.
 >
  4938321253,0.0004983426\\Version=AM64L-G09RevA.02\State=1-A\HF=-230.70
 >
  92354\RMSD=2.128e-09\RMSF=3.164e-05\Dipole=0.0000005,0.,-0.0000154\PG=
 >  C01 [X(C6H6)]\\_._
 >
 >
 >  The arm of the moral universe is long, but it bends toward justice.
 >  -- Martin Luther King, Jr.
 >  Job cpu time:  0 days  0 hours 12 minutes  2.7
 seconds.
 >  File lengths (MBytes):  RWF=     47 Int=    
  0 D2E=      0 Chk=      5 Scr=    
  1
 >  Normal termination of Gaussian 09 at Mon Nov 22 13:16:17 2010.
 >  Link1:  Proceeding to internal job step number  2.
 >
  ----------------------------------------------------------------------
 >  #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RTD-HF(FC)/6-31G(d,p)
 >  Freq
 >
  ----------------------------------------------------------------------
 >  QPErr --- A syntax error was detected in the input line.
 >  Check SCRF=Check GenChk RTD-HF(FC)/6-31G
 >                    
           '
 >  Last state="GCL"
 >  TCursr= 1046 LCursr=   54
 >  Error termination via Lnk1e in /opt/g09/l1.exe at Mon Nov 22 13:16:17
 2010.
 >  Job cpu time:  0 days  0 hours  0 minutes  0.2
 seconds.
 >  File lengths (MBytes):  RWF=     47 Int=    
  0 D2E=      0 Chk=      5 Scr=    
  1
 >
 > ------SNAP-------
 >
 > This are the last lines of the log file; This tells me there is a syntax
 error, which I do not understand...
 >
 > Here is the (complete) input:
 >
 >
 > %nprocshared=8
 > %mem=4GB
 > %chk=benzene_tddft.chk
 > # opt freq td=(singlets,nstates=6,root=1) hf/6-31g(d,p) geom=connectivity
 >
 > benzol-test tddft
 >
 > 0 1
 >  C                
  6.52617188    1.28567244    0.00167800
 >  C                
  7.92133188    1.28567244    0.00167800
 >  C                
  8.61886988    2.49342344    0.00167800
 >  C                
  7.92121588    3.70193244    0.00047900
 >  C                
  6.52639088    3.70185444    0.00000000
 >  C                
  5.82878988    2.49364844    0.00099600
 >  H                
  5.97641288    0.33335544    0.00212800
 >  H                
  8.47083988    0.33315944    0.00299300
 >  H                
  9.71854988    2.49350344    0.00231200
 >  H                
  8.47141588    4.65407544    0.00042000
 >  H                
  5.97626888    4.65413544   -0.00095300
 >  H                
  4.72918588    2.49383144    0.00081600
 >
 >  1 2 1.5 6 1.5 7 1.0
 >  2 3 1.5 8 1.0
 >  3 4 1.5 9 1.0
 >  4 5 1.5 10 1.0
 >  5 6 1.5 11 1.0
 >  6 12 1.0
 >  7
 >  8
 >  9
 >  10
 >  11
 >  12
 >
 > Btw, the input was generated using GaussView 5.0; so it should be OK?
 >
 > So my questions are:
 >
 > 1.) is it possible to perform the job in the way I intend to?
 > 2.) is the input correct?
 > 3.) what else can be wrong?
 >
 > Any ideas or hints are really welcome.
 >
 > Thank you in advance,
 >
 > Ernst Horkel,
 >
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