CCL:G: Error
- From: "Ahmad Ziaee" <ahmad.ziaee.]=[.ul.ie>
- Subject: CCL:G: Error
- Date: Tue, 24 Mar 2015 05:44:52 -0400
Sent to CCL by: "Ahmad Ziaee" [ahmad.ziaee%%ul.ie]
Hi All,
I want to do a PBC optimization with the input below:
---------------------
%nprocshared=24
%mem=50GB
# opt=calcfc pbepbe/gen pseudo=read scf=maxcycle=512
PBC optimization
0 1
Zn 3.57045000 3.57045000 3.80340000
F 3.57045000 3.57045000 1.74652128
F 2.39862831 2.39862831 0.00000000
N 3.57045000 1.39818822 3.80340000
C 3.57045000 0.70409274 2.70421740
H 3.57045000 1.15254126 1.89028980
Si 3.57045000 3.57045000 0.00000000
F 3.57045000 3.57045000 5.86027872
F 4.74227169 2.39862831 0.00000000
F 4.74227169 4.74227169 0.00000000
F 2.39862831 4.74227169 0.00000000
N 5.74271178 3.57045000 3.80340000
N 3.57045000 5.74271178 3.80340000
N 1.39818822 3.57045000 3.80340000
C 6.43680726 3.57045000 2.70421740
C 3.57045000 6.43680726 2.70421740
C 0.70409274 3.57045000 2.70421740
C 3.57045000 6.43680726 4.90258260
C 0.70409274 3.57045000 4.90258260
C 3.57045000 0.70409274 4.90258260
C 6.43680726 3.57045000 4.90258260
H 5.98835874 3.57045000 1.89028980
H 3.57045000 5.98835874 1.89028980
H 1.15254126 3.57045000 1.89028980
H 3.57045000 5.98835874 5.71651020
H 1.15254126 3.57045000 5.71651020
H 3.57045000 1.15254126 5.71651020
H 5.98835874 3.57045000 5.71651020
Tv 7.14090000 0.00000000 0.00000000
Tv 0.00000000 7.14090000 0.00000000
Tv 0.00000000 0.00000000 7.60680000
C F H Si N 0
6-31G(d,p)
****
Zn 0
LANL2DZ
****
Zn 0
LANL2DZ
-----------------------
After one step and having the SCF done and getting the energy I get a
strange error like below:
ECPInt: NShTT= 5778 NPrTT= 35633 LenC2= 5258 LenP2D= 18786.
LDataN: DoStor=T MaxTD1= 6 Len= 172
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 29 centers at a time, making 1 passes.
Calling FoFCou, ICntrl= 3507 FMM=T I1Cent= 0 AccDes= 0.00D+00.
NB too large for integers on this machine.
Error termination via Lnk1e in /ichec/packages/gaussian/09d01/l1110.exe
at Mon Mar 23 22:26:39 2015.
Job cpu time: 0 days 5 hours 10 minutes 42.3 seconds.
File lengths (MBytes): RWF= 37381 Int= 0 D2E= 0 Chk= 696
Scr= 1
-------------------------
Would you please let me know what can I do in order to solve this error?
I even increased the shared memory amount but it didnt work.
Thanks a million,
Ahmad