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From: Jan Labanowski <jkl@ccl.net>
To: chemistry@ccl.net
cc: Jan Labanowski <jkl@ccl.net>
Subject: testing wrapper
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chemistry@ccl.net wrapper test

Jan K. Labanowski         |  phone: 614-292-9279,  FAX: 614-292-7168
Ohio Supercomputer Center |  E-mail: jkl@ccl.net 
1224 Kinnear Rd,          |  http://www.ccl.net/~jkl
Columbus, OH 43212-1163   |  http://www.ccl.net/    http://asdn.net/


From chemistry-request@ccl.net Mon May 19 06:19:32 2003
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Date: Mon, 19 May 2003 12:19:17 +0200
From: Martijn Zwijnenburg <M.A.Zwijnenburg@tnw.tudelft.nl>
Subject: ? in G98 output
To: chemistry@ccl.net
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Organization: Delft University of Technology (TNW-DCT)
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Hi,

I'm trying to find a transition state using G98 and in the last step 
(before the job finishes because it has found a stationary point) 
something strange happens. Some of the numbers are question marks 
instead of numbers, some completely others only partly (see below). 
Can somebody tell me what is happening?

Cheers,

Martijn


SCF Done:  E(RB+HF-LYP) =  -1320.15854295     A.U. after   12 cycles
             Convg  =    0.6129D-08             -V/TSCF Done:  
E(RB+HF-LYP) =  -1320.15854295     A.U. after   12 cycles
             Convg  =    0.6129D-08             -V/T =  2.0021
             S**2   =   0.0000
 KE= 1.317421835399D+03 PE=-4.500952431911D+03 EE= 1.181244953298D+03
 Leave Link  502 at Mon May 19 11:45:07 2003, MaxMem=    6291456 cpu: 
   1551.3
 (Enter /opt/g98/g98/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon May 19 11:45:08 2003, MaxMem=    6291456 cpu: 
      0.9
 (Enter /opt/g98/g98/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon May 19 11:45:08 2003, MaxMem=    6291456 cpu: 
      0.0
 (Enter /opt/g98/g98/l703.exe)
 Compute integral first derivatives.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 
JSym2E=0.
 Leave Link  703 at Mon May 19 11:53:48 2003, MaxMem=    6291456 cpu: 
    519.7
 (Enter /opt/g98/g98/l716.exe)
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8          -0.001355822   -0.001942692   -0.001067664
    2         14           0.003434706   -0.000108440   -0.001372502
    3          8           0.001473467    0.005124041   -0.003343005
    4          8           0.000490688    0.002196607   -0.003635757
    5         14          -0.006355809   -0.006217662    0.016178221
    6          8          -0.003548090    0.002374738   -0.004764821
    7          8           0.010380531   -0.001965613   -0.004934520
    8         14          -0.004661817    0.000760600    0.003815962
    9          8           0.000142147   -0.000221579   -0.000875914
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.016178221 RMS     0.004844746
 Leave Link  716 at Mon May 19 11:53:48 2003, MaxMem=    6291456 cpu: 
      0.0
 (Enter /opt/g98/g98/l103.exe)

 
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGr
ad
 Berny optimization.
 Internal  Forces:  Max     0.000000000 RMS ???????????????
 Search for a saddle point.
 Step number  32 out of a maximum of  65
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points 32
     Eigenvalues --- 
??????????????????????????????????????????????????
     Eigenvalues --- 
??????????????????????????????????????????????????
     Eigenvalues --- 
??????????????????????????????????????????????????
     Eigenvalues --- 
??????????????????????????????????????????????????
     Eigenvalues --- 
??????????????????????????????????????????????????
     Eigenvalues --- 
??????????????????????????????????????????????????
     Eigenvalues --- 
??????????????????????????????????????????????????
     Eigenvalues --- 
??????????????????????????????????????????????????
     Eigenvalues --- 
??????????????????????????????????????????????????
     Eigenvalues --- 
??????????????????????????????????????????????????
     Eigenvalues --- 
??????????????????????????????????????????????????
 Eigenvectors required to have negative eigenvalues:
                          R1        R2        R3        R4        R5
         1              0.00000   0.00000   0.00000   0.00000   
0.00000
                          R6        R7        R8        R9        R10
         1              0.00000   0.00000   0.00000   0.00000   
0.00000
                          R11       A1        A2        A3        A4
         1              0.00000   0.00000   0.00000   0.00000   
0.00000
                          A5        A6        A7        A8        A9
         1              0.00000   0.00000   0.00000   0.00000   
0.00000
                          A10       A11       A12       A13       A14
         1              0.00000   0.00000   0.00000   0.00000   
0.00000
                          A15       A16       A17       A18       A19
         1              0.00000   0.00000   0.00000   0.00000   
0.00000
                          D1        D2        D3        D4        D5
         1              0.00000   0.00000   0.00000   0.00000   
0.00000
                          D6        D7        D8        D9        D10
         1              0.00000   0.00000   0.00000   0.00000   
0.00000
                          D11       D12       D13       D14       D15
         1              0.00000   0.00000   0.00000   0.00000   
0.00000
                          D16       D17       D18       D19       D20
         1              0.00000   0.00000   0.00000   0.00000   
0.00000
                          D21       D22       D23       D24       D25
         1              0.00000   0.00000   0.00000   0.00000   
1.00000
 QST in optimization variable space.
                        Tangent   TS vect  // Eig F  Eigenval
       1  R1         ??????????   0.00000????????????????????
       2  R2         ??????????   0.00000????????????????????
       3  R3         ??????????   0.00000????????????????????
       4  R4         ??????????   0.00000????????????????????
       5  R5         ??????????   0.00000????????????????????
       6  R6         ??????????   0.00000????????????????????
       7  R7         ??????????   0.00000????????????????????
       8  R8         ??????????   0.00000????????????????????
       9  R9         ??????????   0.00000????????????????????
      10  R10        ??????????   0.00000????????????????????
      11  R11        ??????????   0.00000????????????????????
      12  A1         ??????????   0.00000????????????????????
      13  A2         ??????????   0.00000????????????????????
      14  A3         ??????????   0.00000????????????????????
      15  A4         ??????????   0.00000????????????????????
      16  A5         ??????????   0.00000????????????????????
      17  A6         ??????????   0.00000????????????????????
      18  A7         ??????????   0.00000????????????????????
      19  A8         ??????????   0.00000????????????????????
      20  A9         ??????????   0.00000????????????????????
      21  A10        ??????????   0.00000????????????????????
      22  A11        ??????????   0.00000????????????????????
      23  A12        ??????????   0.00000????????????????????
      24  A13        ??????????   0.00000????????????????????
      25  A14        ??????????   0.00000????????????????????
      26  A15        ??????????   0.00000????????????????????
      27  A16        ??????????   0.00000????????????????????
      28  A17        ??????????   0.00000????????????????????
      29  A18        ??????????   0.00000????????????????????
      30  A19        ??????????   0.00000????????????????????
      31  D1         ??????????   0.00000????????????????????
      32  D2         ??????????   0.00000????????????????????
      33  D3         ??????????   0.00000????????????????????
      34  D4         ??????????   0.00000????????????????????
      35  D5         ??????????   0.00000????????????????????
      36  D6         ??????????   0.00000????????????????????
      37  D7         ??????????   0.00000????????????????????
      38  D8         ??????????   0.00000????????????????????
      39  D9         ??????????   0.00000????????????????????
      40  D10        ??????????   0.00000????????????????????
      41  D11        ??????????   0.00000????????????????????
      42  D12        ??????????   0.00000????????????????????
      43  D13        ??????????   0.00000????????????????????
      44  D14        ??????????   0.00000????????????????????
      45  D15        ??????????   0.00000????????????????????
      46  D16        ??????????   0.00000????????????????????
      47  D17        ??????????   0.00000????????????????????
      48  D18        ??????????   0.00000????????????????????
      49  D19        ??????????   0.00000????????????????????
      50  D20        ??????????   0.00000????????????????????
      51  D21        ??????????   0.00000????????????????????
      52  D22        ??????????   0.00000????????????????????
      53  D23        ??????????   0.00000????????????????????
      54  D24        ??????????   0.00000????????????????????
      55  D25        ??????????   1.00000????????????????????
 RFO step:  Lambda0=??????????????? Lambda=???????????????.
 Linear search not attempted -- option 19 set.
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=????????????
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New 
X
                                 (Linear)    (Quad)   (Total)
    R1        2.86671??????????   0.00000??????????   0.00000   
2.86671
    R2        3.21056??????????   0.00000??????????   0.00000   
3.21056
    R3        3.08635??????????   0.00000??????????   0.00000   
3.08635
    R4        5.95442??????????   0.00000??????????   0.00000   
5.95442
    R5        3.34526??????????   0.00000??????????   0.00000   
3.34526
    R6        2.87603??????????   0.00000??????????   0.00000   
2.87603
    R7        4.02588??????????   0.00000??????????   0.00000   
4.02588
    R8        2.90355??????????   0.00000??????????   0.00000   
2.90355
    R9        2.85592??????????   0.00000??????????   0.00000   
2.85592
   R10        3.21964??????????   0.00000??????????   0.00000   
3.21964
   R11        7.66083??????????   0.00000??????????   0.00000   
7.66083
    A1        2.27420??????????   0.00000??????????   0.00000   
2.27420
    A2        2.46620??????????   0.00000??????????   0.00000   
2.46620
    A3        1.54001??????????   0.00000??????????   0.00000   
1.54001
    A4        3.14159??????????   0.00000??????????   0.00000   
3.14159
    A5        1.63475??????????   0.00000??????????   0.00000   
1.63475
    A6        1.93792??????????   0.00000??????????   0.00000   
1.93792
    A7        2.84501??????????   0.00000??????????   0.00000   
2.84501
    A8        1.49111??????????   0.00000??????????   0.00000   
1.49111
    A9        2.49479??????????   0.00000??????????   0.00000   
2.49479
   A10        0.88765??????????   0.00000??????????   0.00000   
0.88765
   A11        2.28968??????????   0.00000??????????   0.00000   
2.28968
   A12        3.10463??????????   0.00000??????????   0.00000   
3.10463
   A13        1.63673??????????   0.00000??????????   0.00000   
1.63673
   A14        1.46225??????????   0.00000??????????   0.00000   
1.46225
   A15        2.88036??????????   0.00000??????????   0.00000   
2.88036
   A16        1.39575??????????   0.00000??????????   0.00000   
1.39575
   A17        1.00387??????????   0.00000??????????   0.00000   
1.00387
   A18        0.01354??????????   0.00000??????????   0.00000   
0.01354
   A19        3.09954??????????   0.00000??????????   0.00000   
3.09954
    D1       -1.61048??????????   0.00000??????????   0.00000  -
1.61048
    D2        1.46364??????????   0.00000??????????   0.00000   
1.46364
    D3        2.96215??????????   0.00000??????????   0.00000   
2.96215
    D4       -0.09711??????????   0.00000??????????   0.00000  -
0.09711
    D5       -1.35135??????????   0.00000??????????   0.00000  -
1.35135
    D6        1.77793??????????   0.00000??????????   0.00000   
1.77793
    D7       -3.00589??????????   0.00000??????????   0.00000  -
3.00589
    D8        0.39497??????????   0.00000??????????   0.00000   
0.39497
    D9       -0.27861??????????   0.00000??????????   0.00000  -
0.27861
   D10        3.10540??????????   0.00000??????????   0.00000   
3.10540
   D11       -0.01505??????????   0.00000??????????   0.00000  -
0.01505
   D12       -2.90325??????????   0.00000??????????   0.00000  -
2.90325
   D13       -2.97320??????????   0.00000??????????   0.00000  -
2.97320
   D14        0.10092??????????   0.00000??????????   0.00000   
0.10092
   D15       -0.09359??????????   0.00000??????????   0.00000  -
0.09359
   D16        2.90901??????????   0.00000??????????   0.00000   
2.90901
   D17        3.13514??????????   0.00000??????????   0.00000   
3.13514
   D18        0.09736??????????   0.00000??????????   0.00000   
0.09736
   D19        0.21353??????????   0.00000??????????   0.00000   
0.21353
   D20       -3.07616??????????   0.00000??????????   0.00000  -
3.07616
   D21       -0.00980??????????   0.00000??????????   0.00000  -
0.00980
   D22        0.02193??????????   0.00000??????????   0.00000   
0.02193
   D23        1.55440??????????   0.00000??????????   0.00000   
1.55440
   D24       -2.61785??????????   0.00000??????????   0.00000  -
2.61785
   D25       -1.55304??????????   0.00000??????????   0.00000  -
1.55304
         Item               Value     Threshold  Converged?
 Maximum Force            0.000000     0.000450     YES
 RMS     Force            ????????     0.000300     YES
 Maximum Displacement     0.000000     0.001800     YES
 RMS     Displacement     0.000000     0.001200     YES
 Predicted change in Energy= 0.000000D+00
 Optimization completed.
    -- Stationary point found.----------------------------------------
---------------------------------
Martijn Zwijnenburg
Lab. of Applied Organic Chemistry and Catalysis
Delft University of Technology
Julianalaan 136
2628 BL Delft
The Netherlands
Tel: 0031-(0)152782691
Fax: 0031-(0)152784700
e-mail: M.A.Zwijnenburg@tnw.tudelft.nl
web page: http://come.to/tock


From chemistry-request@ccl.net Mon May 19 09:06:23 2003
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Date: Mon, 19 May 2003 09:06:19 -0400 (EDT)
From: Jan Labanowski <jkl@ccl.net>
To: chemistry@ccl.net
cc: Jan Labanowski <jkl@ccl.net>
Subject: The test
Message-ID: <Pine.GSO.4.21.0305190905330.25629-100000@krakow.ccl.net>
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Testing new server
chemistry@ccl.net

Jan K. Labanowski         |  phone: 614-292-9279,  FAX: 614-292-7168
Ohio Supercomputer Center |  E-mail: jkl@ccl.net 
1224 Kinnear Rd,          |  http://www.ccl.net/~jkl
Columbus, OH 43212-1163   |  http://www.ccl.net/    http://asdn.net/


From chemistry-request(at)ccl.net Mon May 19 10:52:58 2003
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Date: Mon, 19 May 2003 10:52:56 -0400 (EDT)
From: Jan Labanowski <jkl(at)ccl.net>
To: chemistry(at)ccl.net
cc: Jan Labanowski <jkl(at)ccl.net>
Subject: This CCL: message 
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testing .jkl(at)ccl.net. email

Jan K. Labanowski         |  phone: 614-292-9279,  FAX: 614-292-7168
Ohio Supercomputer Center |  E-mail: jkl(at)ccl.net 
1224 Kinnear Rd,          |  http://www.ccl.net/~jkl
Columbus, OH 43212-1163   |  http://www.ccl.net/    http://asdn.net/


From chemistry-request(at)ccl.net Mon May 19 11:06:39 2003
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Date: Mon, 19 May 2003 11:06:34 -0400 (EDT)
From: Jan Labanowski <jkl(at)ccl.net>
To: chemistry(at)ccl.net
cc: jkl(at)ccl.net
Subject: Testing CCL: mail(at)oscu.edu
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Testing mail changer .janl(at)world.std.com. and so on

Jan K. Labanowski         |  phone: 614-292-9279,  FAX: 614-292-7168
Ohio Supercomputer Center |  E-mail: jkl(at)ccl.net 
1224 Kinnear Rd,          |  http://www.ccl.net/~jkl
Columbus, OH 43212-1163   |  http://www.ccl.net/    http://asdn.net/


From chemistry-request@ccl.net Mon May 19 11:14:52 2003
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Date: Mon, 19 May 2003 11:14:50 -0400 (EDT)
From: Jan Labanowski <jkl_at_ccl.net>
To: chemistry_at_ccl.net
cc: Jan Labanowski <jkl_at_ccl.net>
Subject: Testing adresses for CCL: jkl_at_ccl.net
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This is a test of 'janl_at_word.std.com' address

Jan K. Labanowski         |  phone: 614-292-9279,  FAX: 614-292-7168
Ohio Supercomputer Center |  E-mail: jkl_at_ccl.net 
1224 Kinnear Rd,          |  http://www.ccl.net/~jkl
Columbus, OH 43212-1163   |  http://www.ccl.net/    http://asdn.net/


From chemistry-request@ccl.net Mon May 19 11:26:21 2003
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From: Jan Labanowski <jkl)at(ccl.net>
To: chemistry)at(ccl.net
cc: jkl)at(ccl.net
Subject: CCL: testing the new CCL forwarder
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This is a real test of [chemistry)at(ccl.net] 

Jan K. Labanowski         |  phone: 614-292-9279,  FAX: 614-292-7168
Ohio Supercomputer Center |  E-mail: jkl)at(ccl.net 
1224 Kinnear Rd,          |  http://www.ccl.net/~jkl
Columbus, OH 43212-1163   |  http://www.ccl.net/    http://asdn.net/


From chemistry-request@ccl.net Mon May 19 12:10:35 2003
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Date: Mon, 19 May 2003 12:10:32 -0400 (EDT)
From: Jan Labanowski <jkl{at}ccl.net>
To: chemistry{at}ccl.net
cc: jkl{at}ccl.net
Subject: CCL: Disruption in CCL operation (fwd)
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Dear CCL members...

Your sleepy coordinator speaks in a faint voice... I also smell bad {:-(}.

I thought it will be a short job, but things always take more than you wish.
With the spammers attacking CCL like mad dogs, I had to take some measures.
For this reason, the CCL server has been moved to another machine running RH9.0
with most security updates installed. I started about 11pm  yesterday,
and I need to go to bed soon, since I do not see much. But I still have many
things to do, and need to process the backlog of mail.

Now, before you post to CCL, you need to put CCL: on the Subject line.
This way your script will only go through routine/automatic checks before
it is posted. If the checks do not find anything even slightly suspicious,
they will let the message through. If they find something, the message will
be manually reviewed by a human. If you forget about CCL: on the Subject line,
your message will need to wait for human to review it.

Also... From now on, the e-mail addresses appearing in the message
will be intentionally messed up before being SAVED in the CCL archives.
I will also do a global replace on the e-mail addresses currently in
the archives, but I probably will not be able to get to it today.
The @ sign which appears in each e-mail address (oh well, they do not
use bangs anymore...) will be replaced by a randomly chosen "look alike"
> from the set of twenty, or so of them (e.g., with *at*, (at), -.at.-, etc).
We probably should do a competition for good at-look-alikes.
The humans will figure out what the e-mail address is, but the automatic
harvesting robots will have problems. They are oriented on volume
harvest, and hopefully collect only the regular addresses with correct
syntax. I could do GIF imges with addresses, but then it would be a problem
with plain text files.

The footnote to each CCL message became longer, I will hopefully condense it
some day. I also need to update the instructions on the Web and info for
new subscribers. I will be discontinuing e-mail based services like
MAILSERVER (serving files from CCL archives via e-mail) and e-mail based
CCL archive search. Since currently THERE IS NO WAY to establish identity
of the party originating the e-mail, the stupid spammers try to use these
services to include junk mail into the request with phony From: address
hoping for it to bounce. While it does not really work, they still manage
to produce error codes which are sent to unsuspecting people.

On top of this, due to formidable economic boom, I do not have 
really any help in doing the chores. So, please be considerate, or
send me donations to CCL fund (just go to CCL Home page, read how you
can give me money or buy something from CCL, and roll the green my way {:-(}..
Will be much obliged...).

Thank you for your patience...

Jan
jkl@ccl.net	

Jan K. Labanowski         |  phone: 614-292-9279,  FAX: 614-292-7168
Ohio Supercomputer Center |  E-mail: jkl{at}ccl.net 
1224 Kinnear Rd,          |  http://www.ccl.net/~jkl
Columbus, OH 43212-1163   |  http://www.ccl.net/    http://asdn.net/



