CCL:G: Gaussian 09: Operation out of range (l122.exe)



 Sent to CCL by: "Angel  Fernandez" [angel_dfer{:}hotmail.com]
 In case someone else has this problem, the solution is to use Unrestricted
 functions (UB3LYP) when calculations with fragments are done. With B3LYP it may
 work, but Gaussian 09 is not prepared for it, so unrestricted must be set
 always with Guess=Fragment
 > "Angel Fernandez angel_dfer{=}hotmail.com"  wrote:
 >
 > Sent to CCL by: "Angel  Fernandez" [angel_dfer###hotmail.com]
 > Hello. I am trying to run DFT calculations on a system with one less
 electron
 > than I have already calculated. With the same input words (only different
 > charge and multiplicity), everything works ok for original system but not
 > now.
 >
 > I have checked free space and usual causes of this ending. I appreciate
 some
 > help, since I've tried different bases or options, and I can't get it done.
 >
 > Input commands:
 >
 > #P B3LYP/gen pseudo=read Guess=(Fragment=2,only) pop=none Charge
 >
 > I put some lines of the error output:
 >
 >
 >  (Enter /util/software/G09RevA02/g09/l122.exe)
 >  Operation on file out of range.
 > FileIO: IOper= 2 IFilNo(1)=  -522 Len=        4591 IPos=        4591
 > Q=*****************
 >
 >
 >  dumping /fiocom/, unit = 1 NFiles =    57 SizExt =    524288 WInBlk =
 > 8192
 >                    defal = T LstWrd =   364085248 FType=2 FMxFil=10000
 >
 >  Number           0          0        501        502        503        507
 > 508        512
 >  Base     109731840  363560960      90112     417792     262144     270336
 > 516096     434176
 >  End      130744320  364085248      91112     428783     265718     275506
 > 516126     443455
 >  End1     130744320  364085248      98304     434176     270336     278528
 > 524288     450560
 >  Wr Pntr  109666304  172924928      90112     417792     262144     270336
 > 516096     434176
 >  Rd Pntr  109666304  172924928      90159     417792     262144     270336
 > 516096     443455
 >  Length    21012480     524288       1000      10991       3574       5170
 > 30       9279
 >
 > .. (More things like these go in the middle).
 >
 >
 > dumping /fiocom/, unit = 3 NFiles =     1 SizExt =    524288 WInBlk =
 > 8192
 >                    defal = T LstWrd =       65536 FType=2 FMxFil=10000
 >
 >  Number           0
 >  Base         40960
 >  End          65536
 >  End1         65536
 >  Wr Pntr      40960
 >  Rd Pntr      40960
 >  Length       24576
 >  Error termination in NtrErr:
 >  NtrErr Called from FileIO.
 >
 >