[no subject]
Dear CCL Friends
Here follows a G98 job on a metal complex of Antimony (Sb)
running DFT/B3LYP with a general basis set. The program seems
to read properly all data set, however during the first SCF
cycle it stops saying
Cycle 1 Pass 0 IDiag 1:
Petite list used in FoFDir.
MinBra= 0 MaxBra= 1 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
No pruned grid is available for atomic number 51.
E= -nan
DIIS: error= nan at cycle 1.
Logic error #1 in SortMO
Error termination via Lnk1e in C:\G98W\l502.exe.
Does anybody knows what should be done to fix it and have the
job done ? Thanks for the attention !
Bye
Eduardo Hollauer
Below follows a short version of the output for those who
want to have a look.
*********************************************
Gaussian 98: x86-Win32-G98RevA.7 11-Apr-1999
30-Jun-2000
*********************************************
%chk=sbdft.chk
--------------------------------------------------------------------
#P OPT DIRECT B3LYP/GEN GUESS=CARDS UNITS=AU PUNCH=MO PSEUDO=READ 6D
--------------------------------------------------------------------
1/14=-1,18=20,20=1,26=3,38=1/1,3;
2/9=110,17=6,18=5/2;
3/5=7,8=2,11=2,16=1,17=8,25=1,30=1/1,2,3;
4/11=1,14=1/1;
5/5=2,38=4,42=-5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20/3(1);
99/10=32/99;
2/9=110/2;
3/5=7,6=1,8=2,11=2,16=1,17=8,25=1,30=1/1,2,3;
4/5=5,11=1,16=2/1;
5/5=2,38=4,42=-5/2;
7//1,2,3,16;
1/14=-1,18=20/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1,10=32/99;
Leave Link 1 at Fri Jun 30 17:13:28 2000, MaxMem= 0 cpu: 3.0
(Enter C:\G98W\l101.exe)
-----------
G90 SBS10C6
-----------
===================================================================================================================================
PSEUDOPOTENTIAL PARAMETERS
===================================================================================================================================
CENTER ATOMIC VALENCE ANGULAR POWER
COORDINATES
NUMBER NUMBER ELECTRONS MOMENTUM OF R EXPONENT
COEFFICIENT X Y Z
===================================================================================================================================
1 16
-2.830656 10.624639 -5.660577
No pseudopotential on this center.
2 16
2.830656-10.624639 -5.660577
No pseudopotential on this center.
3 6
-2.210748 8.441197 -3.378401
No pseudopotential on this center.
4 6
2.210748 -8.441197 -3.378401
No pseudopotential on this center.
5 16
0.856425 6.910905 -2.986283
No pseudopotential on this center.
6 16
-0.856425 -6.910905 -2.986283
No pseudopotential on this center.
7 16
-4.521328 7.351692 -1.071820
No pseudopotential on this center.
8 16
4.521328 -7.351692 -1.071820
No pseudopotential on this center.
9 6
0.000000 4.992206 -0.214280
No pseudopotential on this center.
10 6
0.000000 -4.992206 -0.214280
No pseudopotential on this center.
11 6
-2.418525 5.179625 0.663644
No pseudopotential on this center.
12 6
2.418525 -5.179625 0.663644
No pseudopotential on this center.
13 16
2.507882 2.947202 1.009160
No pseudopotential on this center.
14 16
-2.507882 -2.947202 1.009160
No pseudopotential on this center.
15 16
-3.756425 3.529269 3.358507
No pseudopotential on this center.
16 16
3.756425 -3.529269 3.358507
No pseudopotential on this center.
17 51 5
0.000000 0.000000 4.046683
F and up
1 -2.9095100
0.75490000
1 -12.4492100
2.83072000
S - F
0 5.8681900
7.55592000
2 1.1003600
-53.01395000
2 1.2179000
79.99053000
P - F
0 3.5143000
8.30360000
2 0.8646100
-29.04708000
2 0.9602900
45.56610000
D - F
0 2.4598100
9.22182000
2 0.7641500
7.92129000
===================================================================================================================================
There are 96 symmetry adapted basis functions of A symmetry.
There are 96 symmetry adapted basis functions of B symmetry.
Initial guess orbital symmetries:
Occupied (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B)
(B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B)
(B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
(A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B)
(B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B)
(B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B)
(A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A)
(B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
(A) (B) (A) (A) (B)
Virtual (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A)
(B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B)
(B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B)
(B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B)
(B) (B) (B) (B) (B) (B) (B)
Leave Link 401 at Fri Jun 30 17:17:32 2000, MaxMem= 6291456 cpu: 95.0
(Enter C:\G98W\l502.exe)
IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000
ScaDFX= 0.8000 0.7200 1.0000 0.8100
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
Using DIIS extrapolation.
Closed shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Integral symmetry usage will be decided dynamically.
IEnd= 125948 IEndB= 125948 NGot= 6291456 MDV= 6206789
LenX= 6206789
Fock matrices will be formed incrementally for 20 cycles.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
Petite list used in FoFDir.
MinBra= 0 MaxBra= 1 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
No pruned grid is available for atomic number 51.
E= -nan
DIIS: error= nan at cycle 1.
Logic error #1 in SortMO
Error termination via Lnk1e in C:\G98W\l502.exe.
Job cpu time: 0 days 0 hours 10 minutes 2.0 seconds.
File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 1 Scr= 1