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GU: Strange problems with GAMESS I2CASE (fwd)
Dear,
I am experiencing some strange problems with the GAMESS program. This
happens when I want to do one step of SCF iterations, when using NBO.
All calculations (with ECP or without) work well, except for some
calculations on specific conformations of molecules... So a chair
geometry of a certain chelate goes perfectly, while another geometry does
not. I hereby give the errors, and would like to know a possible solution.
NEXT STEP: Evaluate the energy of the new density matrix
that has been constructed from the deleted NBO
Fock matrix by doing one SCF cycle.
WRONG I2CASE PARAMETER ( 0) IN ONEIDX
EXECUTION OF GAMESS TERMINATED ABNORMALLY AT 9:59:43 CST 25-JUN-1996
In an attatchment I send the original inputfile.
Thanks,
Patrick
*****************************************************************************
Patrick Bultinck Macrocycles Quantum Chemical
Ph. D. Student Calculations
Dept. Inorganic & Physical Chemistry
University of Ghent Tel. Int'l code/32/9/264.44.44
Krijgslaan 281 (S-3) Fax. Int'l code/32/9/264.49.83
9000 Gent E-mail : Patrick.Bultinck@rug.ac.be
Belgium http://allserv.rug.ac.be/~pbultink/
*****************************************************************************
$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL=0 ICHARG=1
MULT=1 MAXIT=30 COORD=UNIQUE UNITS=ANGS
ECP=READ $END
$SYSTEM TIMLIM=6000 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF=.TRUE. $END
$STATPT DXMAX=1.5 NSTEP=40 OPTTOL=0.0001 $END
$DATA
Propanediamine met Cs
C1
N1 7.0 -1.3094864599 1.6311313937 0.8172255424
N31 4
L 1
1 .0639000000 1.00000000 1.00000000
D 1
1 .8000000000 1.00000000
CS2 55.0 1.1984673344 -0.1485662489 0.0197822764
S 3
1 5.800659 0.127345
2 4.298432 -0.349901
3 1.807221 0.702042
S 1
1 0.388922 1.000000
S 1
1 0.175652 1.000000
S 1
1 0.031063 1.000000
S 1
1 0.013152 1.000000
P 3
1 3.738376 0.070971
2 2.110247 -0.253057
3 0.558883 0.300576
P 1
1 0.281825 1.000000
P 1
1 0.119991 1.000000
P 1
1 0.012000 1.000000
P 1
1 0.029000 1.000000
D 1
1 0.133000 1.000000
D 1
1 0.404000 1.000000
N3 7.0 -1.7228989606 -1.6243921360 -0.0509957437
N31 4
L 1
1 .0639000000 1.00000000 1.00000000
D 1
1 .8000000000 1.00000000
C4 6.0 -2.9372245156 -0.7916436465 -0.0879754538
N31 4
L 1
1 .0438000000 1.00000000 1.00000000
D 1
1 .8000000000 1.00000000
C5 6.0 -2.7249164635 0.4916051889 -0.9055168643
N31 4
L 1
1 .0438000000 1.00000000 1.00000000
D 1
1 .8000000000 1.00000000
C6 6.0 -2.4619668236 1.7533204440 -0.0873760371
N31 4
L 1
1 .0438000000 1.00000000 1.00000000
D 1
1 .8000000000 1.00000000
H7 1.0 -1.0956751509 2.5382935875 1.1911651130
N31 4
H8 1.0 -1.5695104580 1.0768784590 1.6135639283
N31 4
H9 1.0 -1.8453771940 -2.3569914091 0.6253041302
N31 4
H10 1.0 -1.6362103934 -2.1003453683 -0.9322494807
N31 4
H11 1.0 -3.2034616796 -0.5501389363 0.9345929796
N31 4
H12 1.0 -3.7730211991 -1.3502157450 -0.4949444393
N31 4
H13 1.0 -3.6070295057 0.6827601630 -1.5067428478
N31 4
H14 1.0 -1.9121537777 0.3331356481 -1.6102849505
N31 4
H15 1.0 -2.2590227010 2.5714512019 -0.7666075269
N31 4
H16 1.0 -3.3628902227 2.0154620887 0.4612445476
N31 4
$END
! H13 H14 !
! \ / !
! C5 !
! / \ !
! H15&16-C6 C4-H11&12 !
! | | !
! H7&8-N1 N3-H9&10 !
! \ / !
! ION !
$ZMAT
IZMAT(1)=1,1,2,
1,2,3,
1,3,4,
1,4,5,
1,5,6,
1,6,1,
2,6,1,2, 2,1,2,3, 2,2,3,4, 2,3,4,5, 2,4,5,6, 2,5,6,1,
3,6,1,2,3, 3,1,2,3,4, 3,2,3,4,5, 3,3,4,5,6, 3,4,5,6,1, 3,5,6,1,2,
1,7,1,
1,8,1,
1,9,3,
1,10,3,
1,11,4,
1,12,4,
1,13,5,
1,14,5,
1,15,6,
1,16,6,
2,7,1,8, 2,7,1,2, 2,8,1,2, 2,7,1,6, 2,8,1,6,
2,9,3,10, 2,9,3,2, 2,10,3,2, 2,9,3,4, 2,10,3,4,
2,11,4,12, 2,11,4,3, 2,12,4,3, 2,11,4,5, 2,12,4,5,
2,13,5,14, 2,13,5,4, 2,14,5,4, 2,13,5,6, 2,14,5,6,
2,15,6,16, 2,15,6,5, 2,16,6,5, 2,15,6,1, 2,16,6,1
IJS(1)=1,1,
2,2,
3,3,
4,4,
5,5,
6,6,
7,7, 8,7, 9,7, 10,7, 11,7, 12,7,
7,8, 8,8, 9,8, 10,8, 11,8, 12,8,
7,9, 8,9, 9,9, 10,9, 11,9, 12,9,
13,10, 14,10, 15,10, 16,10, 17,10, 18,10,
13,11, 14,11, 15,11, 16,11, 17,11, 18,11,
13,12, 14,12, 15,12, 16,12, 17,12, 18,12,
19,13,
20,14,
21,15,
22,16,
23,17,
24,18,
25,19,
26,20,
27,21,
28,22,
29,23, 30,23, 31,23, 32,23, 33,23,
29,24, 30,24, 31,24, 32,24, 33,24,
29,25, 30,25, 31,25, 32,25, 33,25,
29,26, 30,26, 31,26, 32,26, 33,26,
34,27, 35,27, 36,27, 37,37, 38,27,
34,28, 35,28, 36,28, 37,28, 38,28,
34,29, 35,29, 36,29, 37,29, 38,29,
34,30, 35,30, 36,30, 37,30, 38,30,
39,31, 40,31, 41,31, 42,31, 43,32,
39,32, 40,32, 41,32, 42,32, 43,32,
39,33, 40,33, 41,33, 42,33, 43,33,
39,34, 40,34, 41,34, 42,34, 43,34,
44,35, 45,35, 46,35, 47,35, 48,35,
44,36, 45,36, 46,36, 47,36, 48,36,
44,37, 45,37, 46,37, 47,37, 48,37,
44,38, 45,38, 46,38, 47,38, 48,38,
49,39, 50,39, 51,39, 52,39, 53,39,
49,40, 50,40, 51,40, 52,40, 53,40,
49,41, 50,41, 51,41, 52,41, 53,41,
49,42, 50,42, 51,42, 52,42, 53,42
SIJ(1)=1,1,1,1,1,1,
1,-1,1,-1,1,-1,
2,-1,-1,2,-1,-1,
0,1,-1,0,1,-1,
1,-1,1,-1,1,-1,
1,0,-1,1,0,-1,
-1,2,-1,-1,2,-1,
1,1,1,1,1,1,1,1,1,1,
4,-1,-1,-1,-1,
0,1,-1,1,-1,
0,1,1,-1,-1,
0,1,-1,-1,1
4,-1,-1,-1,-1,
0,1,-1,1,-1,
0,1,1,-1,-1,
0,1,-1,-1,1
4,-1,-1,-1,-1,
0,1,-1,1,-1,
0,1,1,-1,-1,
0,1,-1,-1,1
4,-1,-1,-1,-1,
0,1,-1,1,-1,
0,1,1,-1,-1,
0,1,-1,-1,1
4,-1,-1,-1,-1,
0,1,-1,1,-1,
0,1,1,-1,-1,
0,1,-1,-1,1
$END
$CONTRL NZVAR=53 $END
$ECP
N1 NONE
Cs-Stoll GEN 46 4
1
0.000000 2.0 1.000000
2
84.54773062 2.0 4.07975066
16.65417395 2.0 2.41740635
2
157.04905939 2.0 5.51408016
26.42330704 2.0 2.16031682
2
13.17275381 2.0 1.80741000
3.34283398 2.0 0.85818223
1
-28.88430917 2.0 3.12326906
N3 NONE
C4 NONE
C5 NONE
C6 NONE
H7 NONE
H8 NONE
H9 NONE
H10 NONE
H11 NONE
H12 NONE
H13 NONE
H14 NONE
H15 NONE
H16 NONE
$END
$NBO $END
$DEL NEDA END $END
$CONTRL NOSYM=1 $END
$INTGRL NOPK=1 $END
$SCF DIRSCF=.TRUE. DAMP=.TRUE. $END