VMD-L Mailing List

From: Jason Smith (jason_smith_18_at_sfu.ca)
Date: Wed Nov 25 2020 - 23:18:10 CST

Hello there,

I am attempting to proceed through ffTK, but my Gaussian jobs are exiting (severe error msg 2070 - link ended abnormally), but no error dump in the log . I suspect something about the Gaussian input file structure? But something so obvious must have come up before now, although could not find a solution on the list... I'm afraid I am unfamiliar with the format (matrix?) of input used for this Hessian step. VMD1.9.3 - I will look into reproducing the problem in the 1.9.4 alpha shortly.

My input file and the log are posted below:

====Input====

%chk=".\CalcBondHess.chk"
%nproc=16
%mem=10GB
# MP2/6-31G* Geom=(AllCheck,ModRedundant) Freq NoSymm IOp(7/33=1) SCF=Tight Guess=Read

B * * K
A * * * K
L * * * K
D * * * * K
B 2 1 A
B 3 1 A
B 4 1 A
B 5 1 A
B 6 5 A
B 30 5 A
B 7 6 A
B 8 6 A
B 9 8 A
B 10 8 A
B 11 10 A
B 30 10 A
B 12 11 A
B 13 11 A
B 14 13 A
B 15 13 A
B 16 15 A
B 17 15 A
B 18 15 A
B 19 18 A
B 20 18 A
B 29 18 A
B 21 20 A
B 22 20 A
B 23 20 A
B 24 23 A
B 25 23 A
B 26 23 A
B 27 26 A
B 28 26 A
B 29 26 A
A 6 5 1 A
A 30 5 1 A
A 3 1 2 A
A 4 1 2 A
A 5 1 2 A
A 4 1 3 A
A 5 1 3 A
A 5 1 4 A
A 7 6 5 A
A 8 6 5 A
A 10 30 5 A
A 30 5 6 A
A 9 8 6 A
A 10 8 6 A
A 8 6 7 A
A 11 10 8 A
A 30 10 8 A
A 10 8 9 A
A 12 11 10 A
A 13 11 10 A
A 30 10 11 A
A 14 13 11 A
A 15 13 11 A
A 13 11 12 A
A 16 15 13 A
A 17 15 13 A
A 18 15 13 A
A 15 13 14 A
A 19 18 15 A
A 20 18 15 A
A 29 18 15 A
A 17 15 16 A
A 18 15 16 A
A 18 15 17 A
A 21 20 18 A
A 22 20 18 A
A 23 20 18 A
A 26 29 18 A
A 20 18 19 A
A 29 18 19 A
A 29 18 20 A
A 24 23 20 A
A 25 23 20 A
A 26 23 20 A
A 22 20 21 A
A 23 20 21 A
A 23 20 22 A
A 27 26 23 A
A 28 26 23 A
A 29 26 23 A
A 25 23 24 A
A 26 23 24 A
A 26 23 25 A
A 28 26 27 A
A 29 26 27 A
A 29 26 28 A
D 6 5 1 2 A
D 30 5 1 2 A
D 6 5 1 3 A
D 30 5 1 3 A
D 6 5 1 4 A
D 30 5 1 4 A
D 7 6 5 1 A
D 8 6 5 1 A
D 7 6 5 30 A
D 8 6 5 30 A
D 10 30 5 1 A
D 10 30 5 6 A
D 9 8 6 5 A
D 10 8 6 5 A
D 9 8 6 7 A
D 10 8 6 7 A
D 11 10 8 6 A
D 30 10 8 6 A
D 11 10 8 9 A
D 30 10 8 9 A
D 12 11 10 8 A
D 13 11 10 8 A
D 12 11 10 30 A
D 13 11 10 30 A
D 5 30 10 8 A
D 5 30 10 11 A
D 14 13 11 10 A
D 15 13 11 10 A
D 14 13 11 12 A
D 15 13 11 12 A
D 16 15 13 11 A
D 17 15 13 11 A
D 18 15 13 11 A
D 16 15 13 14 A
D 17 15 13 14 A
D 18 15 13 14 A
D 19 18 15 13 A
D 20 18 15 13 A
D 29 18 15 13 A
D 19 18 15 16 A
D 20 18 15 16 A
D 29 18 15 16 A
D 19 18 15 17 A
D 20 18 15 17 A
D 29 18 15 17 A
D 21 20 18 15 A
D 22 20 18 15 A
D 23 20 18 15 A
D 21 20 18 19 A
D 22 20 18 19 A
D 23 20 18 19 A
D 21 20 18 29 A
D 22 20 18 29 A
D 23 20 18 29 A
D 26 29 18 15 A
D 26 29 18 19 A
D 26 29 18 20 A
D 24 23 20 18 A
D 25 23 20 18 A
D 26 23 20 18 A
D 24 23 20 21 A
D 25 23 20 21 A
D 26 23 20 21 A
D 24 23 20 22 A
D 25 23 20 22 A
D 26 23 20 22 A
D 27 26 23 20 A
D 28 26 23 20 A
D 29 26 23 20 A
D 27 26 23 24 A
D 28 26 23 24 A
D 29 26 23 24 A
D 27 26 23 25 A
D 28 26 23 25 A
D 29 26 23 25 A
D 18 29 26 23 A
D 18 29 26 27 A
D 18 29 26 28 A

====Output Log====

Gaussian 09: IA32W-G09RevB.01 12-Aug-2010
                25-Nov-2020
 ******************************************
 %chk=".\CalcBondHess.chk"
 %nproc=16
 Will use up to 16 processors via shared memory.
 %mem=10GB
 ----------------------------------------------------------------------
 # MP2/6-31G* Geom=(AllCheck,ModRedundant) Freq NoSymm IOp(7/33=1) SCF=
 Tight Guess=Read
 ----------------------------------------------------------------------
 1/10=4,18=120,29=7,30=1,38=1/1,3;
 2/12=2,15=1,40=1/2;
 3/5=1,6=6,7=1,11=9,14=-4,16=1,25=1,30=1,71=2,116=-2/1,2,3;
 4/5=1/1;
 5/5=2,32=2,38=6,98=1/2;
 8/6=3,8=1,10=2,19=11,30=-1/1;
 9/15=3,16=-3/6;
 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,31=1,32=6,42=3/1,2,10;
 10/6=2,21=1,31=1/2;
 8/6=4,8=1,10=2,19=11,30=-1/11,4;
 10/5=1,20=4,31=1/2;
 11/12=2,14=11,16=1,17=2,28=-2,31=1,42=3/2,10,12;
 6/7=2,8=2,9=2,10=2/1;
 7/8=1,10=1,12=2,25=1,30=1,33=1,44=2/1,2,3,16;
 1/10=4,30=1/3;
 99//99;

====End====

Cheers,

-
Jason Smith
Post-Doctoral Fellow
Robert N. Young Lab, Simon Fraser University
8888 University Drive, Burnaby, BC, V5A-1S6
Canada