$DEL keyword faills to generate requested output

$DEL keyword faills to generate requested output

Postby bobwohlhueter » Sat Aug 15, 2015 11:27 am

[With Ubuntu 14.04 on an AMD64 computer, with Gaussian 09-D01 and NBO6]

Following NBO Tutorial 3, on "Energetic Analysis with NBO Deletions, I do not get the "$DEL output" as shown in the tutorial.

My problem seems to be very similar to that posted by gibergeron Thu Jun 25, 2015, but some of the suggested remedies in response to it don’t seem to apply in my case. In my gaunbo6 script BINDIR is set (appropriately) to “/usr/local/lib/nbo6/bin” (and, in my .cshrc, NBODIR points at that sme directory, and NBOEXE points to “nbo6.i8.exe” in that directory. Perhaps more to the point, the `which` commands shows proper paths to “gaunbonbo6”, “gennbo.i8.exe”. and “g09nbo.ie.exe”. As well, Gaussian runs (as in tutorials 1 and 2, using the $NBO $END keywords, and route parameter “pop=nbo6” work as expected.

Furthmore, after the several “WRITE” lines in my output (with “0 to Matrix”, similar to output shown by Bergeron, nowhere is there an “External program failed” error, as Bergeron reports; just, at the end of the file an omnious “This type of calculation cannot be archived.”

Excerpts from the "cis_2Fethene.out" file on my machine are copied below. Looking at the output, two things strike me as suspicious: Is “R” really the correctt parameter to pass to external command "gaunbo6”? What is the GETKEY error about? (Although this seems to occur only after writing the several zero-element matrices.)

Can anyone point me to the problem, and its solution?

Thanks,

Bob Wohlhueter


***********from "cis_2Fethene.out" file*******************************8

Running external command "gaunbo6 R"
input file "/mnt/usb1tb_WD/gauss_scratch/Gau-21235.EIn"
output file "/mnt/usb1tb_WD/gauss_scratch/Gau-21235.EOu"
message file "/mnt/usb1tb_WD/gauss_scratch/Gau-21235.EMs"
fchk file "/mnt/usb1tb_WD/gauss_scratch/Gau-21235.EFC"
mat. el file "/mnt/usb1tb_WD/gauss_scratch/Gau-21235.EUF"

Writing Wrt12E file "/mnt/usb1tb_WD/gauss_scratch/Gau-21235.EUF"
Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8
Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file.
Write OVERLAP from file 514 offset 0 to matrix element file.
Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file.
Write CORE HAMILTONIAN BETA from file 515 offset 2080 to matrix element file.
Write KINETIC ENERGY from file 516 offset 0 to matrix element file.
Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file.
Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file.
Array DIP VEL INTEGRALS on file 572 does not exist.
Array R X DEL INTEGRALS on file 572 does not exist.
Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file.
Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file.
Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file.
Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file.
Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file.
No 2e integrals to process.
Perform NBO analysis...

GETKEY: unexpected end-of-file

Maximum scratch memory used by NBO was 0 words
Maximum scratch memory used by G09NBO was 29218 words

********************************************************************
bobwohlhueter
 
Posts: 2
Joined: Sat Aug 15, 2015 10:31 am

Re: $DEL keyword faills to generate requested output

Postby ericg » Sun Aug 16, 2015 7:40 pm

Bob,

All seems OK, except for the GETKEY error. NBO is attempting to read one of the keylists (perhaps $DEL?) but apparently encounters the end-of-file rather than $END.

I suspect that the problem is with your input. What does your input look like? Each keylist must be terminated by $END, and all NBO input (starting with $NBO and ending with the last $END) must be on contiguous lines of the input file.

Eric
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Re: $DEL keyword faills to generate requested output

Postby bobwohlhueter » Wed Aug 19, 2015 10:03 am

Eric, Thanks for your prompt replay, and that on a Sunday. Meanwhile, I've been up to my ears in other things. Sorry.

Your diagnosis was right on. I had copied the input file directly from the tutorial-pdf into gedit. It "looked" just fine. But all it took was to yank the "$del" line in vi, and re-type it.

Why the error message didn't clue me in, and why the stray eof (or whatever) had no effect on gedit, cat, or vi presentation, we needed think about.

Thanks,

Bob Wohlhueter
bobwohlhueter
 
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Re: $DEL keyword faills to generate requested output

Postby ericg » Wed Aug 19, 2015 10:16 am

Good to hear, Bob. I'm glad to help as needed.

Eric
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