*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 ______________________________________________