From owner-chemistry@ccl.net Tue Aug 10 12:27:00 2010
From: "zborowsk*chemia.uj.edu.pl" <owner-chemistry**server.ccl.net>
To: CCL
Subject: CCL:G: wave function printing
Message-Id: <-42497-100810103605-4552-wWkWeZORACMkKWilqg8T0g**server.ccl.net>
X-Original-From: zborowsk#%#chemia.uj.edu.pl
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Date: Tue, 10 Aug 2010 16:35:54 +0200 (CEST)
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Sent to CCL by: zborowsk**chemia.uj.edu.pl
Dear CCLs

I observe an unknown error (for me) when I want to print (in Gaussian) the
wave function to the file, see below.
Now I have problem with titanium compounds, but I observed this earlier
for some other elements. Geometry optimization results looks OK, but I
cannot obtain the wave function for further (AIM) analysis.
The error is basis set "sensitive".
I use the 6-311++g(3df,2p) basis set here, and everything is OK if I
remove f polarization fucntion from my input (6-311++g(3d,2p) basis set
works correctly). The error occurs also in the case of aug-cc-pvTZ basis
set

This is the message from the end of the Gaussian output

 Writing a WFN file to TiO-A-b3lyp.wfn.
 IPrim.ne.NPrim in ShlToP.
 Error termination via Lnk1e in
/fs/grid/appl/gaussian/G09RevA.01/g09/l9999.exe at Tue Aug 10 07:04:01
2010.
 Job cpu time:  0 days  3 hours 26 minutes  8.3 seconds.
 File lengths (MBytes):  RWF=     52 Int=      0 D2E=      0 Chk=      5
Scr=      1
Error: segmentation violation
   rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff
   rdx 000000000000729c, rsp 0000007fbfffc4d8, rbp 0000007fbfffcab0
   rsi 000000000000000b, rdi 000000000000729c, r8  0000002a95c57f60
   r9  0000000000000000, r10 0000007fbfffc401, r11 0000000000000206
   r12 0000000000000000, r13 0000007fbfffcaf8, r14 0000000000000000
   r15 0000000000000265
  0  0x2a95936829
  1  0x457de5  lnk1e_ + 0x225
  2  0x452870  gauerr_ + 0x80
  3  0x42dbc5  shltop_ + 0x6a5
  4  0x42c91b  wfnmo_ + 0x9b
  5  0x41de55  wrtwfn_ + 0x645
  6  0x40a1de  dowfn_ + 0x64e
  7  0x406423  alldun_ + 0x2d03
  8  0x403700  MAIN_ + 0xb0
  9  0x403638
  10  0x2a95b37b00
  11  0x7fbfffe78c
  12  0x633d5453494c4544



Best regards

Krzysztof K. Zborowski
Faculty of Chemistry
Jagiellonian University
3 Ingardena Street
30-060 Krakow
Poland
phone: +48(12)632-4888 ext. 2064 or 2067
fax:  +48(12)634-05-15
email: zborowsk]_[chemia.uj.edu.pl
gg 3817259
skype kzys70
www.chemia.uj.edu.pl/~zborowsk