Gaussian freq calculation error
- From: "Ding Xunlei" <dxl >< ustc.edu.cn>
- Organization: University of Science and Technology of China
- Subject: Gaussian freq calculation error
- Date: Thu, 30 Jun 2005 10:05:25 +0800
Dear Sir/Madam#:
I did a Gaussian calculation and error occured as below.
I know that this error may happen when read a non-exist chk file, or rwf is out
of range.
But in my work, the head of the input file is:
-------------------
%mem=800mb
%nproc=6
%rwf=a,1gb,b,1gb,c,1gb,d,1gb,e,1gb,f,1gb,g,1gb
# cis(root=1,nstate=1,direct)/6-311+g(d,p) freq Punch=Derivatives
-------------------
And in the output files, only a.rwf and b.rwf were written.
Then what's wrong with my calculation?
!!!! AX will form 96 AO Fock derivatives at one time.
96 vectors were produced by pass 1.
96 vectors were produced by pass 2.
96 vectors were produced by pass 3.
96 vectors were produced by pass 4.
96 vectors were produced by pass 5.
96 vectors were produced by pass 6.
62 vectors were produced by pass 7.
3 vectors were produced by pass 8.
3 vectors were produced by pass 9.
Inv2: IOpt= 1 Iter= 1 AM= 5.89D-15 Conv= 1.00D-12.
Inverted reduced A of dimension 740 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 does not exist.
Doing CIS second derivatives.
This link is doing 99 degrees of freedom
Form MO integral derivatives with frozen-active canonical formalism.
CisSec: MDV= 104857342
Frozen orbitals handled with amplitudes over full window.
CISAX will form 50 AO SS matrices at one time.
Operation on file out of range.
FileIO: IOper= 1 IFilNo(1)=-19990 Len= 0 IPos= 1318400
Q=*****************
dumping /fiocom/, unit = 1 NFiles = 120 SizExt = 524288 WInBlk = 1024
defal = T LstWrd = 255081472 FType=2 FMxFil=10000
Number 0 0 0 0 0 0
0 0
Base 145439136 14106081 3687424 5516288 1356800 3748864
5299270 16762470
End 145439744 14106624 3689472 5533696 1357824 3773440
5300224 17079296
End1 145439744 14106624 3689472 5533696 1357824 3773440
5300224 17079296
Wr Pntr 145439136 14106081 3687424 5474304 1356800 3695616
5299270 16762470
Rd Pntr 145439136 14106081 3687424 5474304 1356800 3695616
5299270 16762470
Length 608 543 2048 17408 1024 24576
954 316826
....................
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 1024
defal = T LstWrd = 66560 FType=2 FMxFil=10000
Number 0
Base 40960
End 66560
End1 66560
Wr Pntr 40960
Rd Pntr 40960
Length 25600
Error termination in NtrErr:
NtrErr Called from FileIO.
Thank you for your help!
Yours sincerely,
Ding Xunlei
2005-06-30
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