CCL:G: Problem in Gaussian Opt+Freq calculation

 Sent to CCL by: "Shobe, David" [dshobe#%#sud-chemieinc.com]
 Tapan,
 The Windows versions of Gaussian can't use a file bigger than 2GB.
 There is a trick which allows you to use more than one file for I/O operations.
 BEFORE the line beginning with "#", add the following line:
 %rwf=r1,240mw,r2,240mw,r3,240mw,r4,240mw,r5,240mw,r6,240mw,r7,240mw,r8,-1
 Even with this line included (it tells Gaussian to split the read-write file
 into eight pieces of 240 megawords i.e. (8 x 240)MB), there is still a limit of
 16GB total disk space usage.
 Hopefully the next edition of Gaussian will not have these limitations, but for
 now we are stuck with them.
 --David Shobe, Ph.D., M.L.S.
 Süd-Chemie, Inc.
 phone (502) 634-7409
 fax (502) 634-7724
 Don't bother flaming me: I'm behind a firewall.
 -----Original Message-----
 > From: owner-chemistry:_:ccl.net [mailto:owner-chemistry:_:ccl.net]
 Sent: Monday, July 24, 2006 4:28 PM
 To: Shobe, David
 Subject: CCL:G: Problem in Gaussian Opt+Freq calculation
 Sent to CCL by: "Tapan  Gupta" [tapanjames]-[yahoo.com] Dear Users,
       There is a problem.  I have completed Opt+Freq Calculation using RHF and
 DFT(B3LYP) on a 14 atom problem which took 19 and 43 minutes respectively.  When
 I am performing the same Opt+Freq Calculation using MP2 level of theory it gives
 the following messege in the output file after 2 Hrs, 34 minutes.
 Transformation cannot fit in the specified MaxDisk.
 Pls note that this messege comes in the output file after the optimization is
 complete and freq calc starts.   I am not sending the other details because I
 think that this problem is related to Disk Space possibly.   All the
 calculations using RHF and B3LYP level of theory have been completed
 successfully.
 After this I increased the memory from default 6MW to 400 MB   and default
 Diskspace from 2000 MB  to 8000 MB.   After doing this the "Transformation
 cannot fit in the specified MaxDisk" error was gone but again the
 calculation stopped and the output file shows the following at the end.
 Inv2:  IOpt= 1 Iter= 1 AM= 3.09D-15 Conv= 1.00D-12.
  Inverted reduced A of dimension  305 with in-core refinement.
  Saving first derivative matrices.
  End of Minotr Frequency-dependent properties file   721 does not exist.
  Leave Link 1002 at Tue Jul 25 00:35:37 2006, MaxMem=   52428800 cpu:     549.0
  (Enter C:\G03W\l811.exe)
  MDV=    52428800.
  Form MO integral derivatives with frozen-active canonical formalism.
  MOERI=1 MOERIx=1 NAtoms=    14 NAtomA=    14 NAtomX=    14.
  Discarding MO integrals.
  MO basis two electron integral derivatives will not be stored on disk.
  IAlg= 3 DoFC=T DoPWx=T Debug=F.
  Frozen-core window:  NFC=   8 NFV=   0.
              Reordered first order wavefunction length =     24626162
  WUsed=     24133173  WInt=        467086  WEnd=     117170688
  Dk804=     51375269. Dk1111=           0. Dk1112=   166438888.
  MaxDsk=  1048576000  LAFull=    24626162  DskLim=  1048576000.
  NUsed=  420303171.  300243171.  216570921.  207473984.  175824471.  154724796.
  In DefCFB: NBatch=  1, ICI= 29, ICA=121, LFMax= 21
              Large arrays: LIAPS=   315810000, LIARS=    55266750 words.
   In StABat: MaxSiz= 15 MinSiz= 15 NAtomB= 10
  DoIAMN:  NPSUse=  1.
  writwa
 Can anybody pls tell me that what type of this error is?, why it is coming? ,
 and what is the remedy for it.  I am using Win XP and Gaussian 03 for Windows
 Please help me.   Thanks in advance.
 Sincerely,
 Tapanhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txtThis
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