Bilel:
There are likely several problems. It is actually fairly difficult to
place water molecules around some molecule. The only hint we have is that
you exceeded the number of optimization steps. One solution is to animate
the steps to see what’s happening. For example, you may be close to
a realistic solution, but the waters are oscillating back and forth in a very
shallow potential energy surface. Also it depends where you placed the
water molecules, and where they ended up. If the waters started out near
each other it often happens that they prefer to form a dimer rather than
interact individually with the main molecule.
Regards, Dave Close From:
owner-chemistry+closed==etsu.edu,,ccl.net
[mailto:owner-chemistry+closed==etsu.edu,,ccl.net] On Behalf Of Bilel
Mansouri bilelmansouri80-,-yahoo.fr
Sent: Tuesday, January 04, 2011
12:52 PM
To: Close, David M.
Subject: CCL:G:
help
HI
> I'm doing a (what I thought
was simple) test job of tow water molecules whith supermolecule
methode using B3LYP
and I use
the following input job # opt=(modredundant,maxcycles=999),
Int(Grid=ULTRAFIN) B3LYP/6-311g g counterpoise=2
I
have the error message and i use the keyword
int=grid=ultrafine
Item
Value Threshold Converged?
Maximum
Force
0.000882 0.000450 NO
RMS
Force
0.000269 0.000300
NO Maximum Displacement
0.056470 0.001800 NO
RMS Displacement
0.014132 0.001200 NO
Predicted change in Energy=-1.659919D-03
Optimization
stopped.
-- Number of steps exceeded, NStep=
100
-- Flag reset to prevent
archiving.
----------------------------
! Non-Optimized Parameters
!
! (Angstroms and Degrees)
!
--------------------------
--------------------------
! Name
Definition
Value Derivative
Info.
!
--------------------------------------------------------------------------------
!
R1
R(1,3)
3.9996 -DE/DX =
-0.0023
!
! R2
R(1,5)
1.003 -DE/DX
=
0.0
!
! R3
R(1,6)
1.003 -DE/DX
=
0.0
!
! R4
R(1,7)
2.9817 -DE/DX =
-0.0009
!
! R5
R(1,9)
3.0732 -DE/DX =
-0.001
!
! R6
R(2,4)
3.9997 -DE/DX =
-0.0029
!
! R7
R(2,7)
0.9737 -DE/DX
=
0.0004
!
! R8
R(2,8)
0.9697 -DE/DX
=
0.0007
!
! R9
R(3,9)
0.9722 -DE/DX =
-0.0013
!
! R10
R(3,10)
0.9664 -DE/DX =
-0.0001
!
! R11
R(3,11)
1.7428 -DE/DX
=
0.0002
!
! R12
R(4,8)
4.4728 -DE/DX =
-0.0008
!
! R13
R(4,11)
0.981 -DE/DX
=
0.0003
!
! R14
R(4,12)
0.9659 -DE/DX
=
0.0
!
! A1
A(3,1,5)
99.0096 -DE/DX
=
0.0
!
! A2
A(3,1,6)
99.0096 -DE/DX
=
0.0
!
! A3
A(3,1,7)
68.5648 -DE/DX
=
0.0
!
! A4
A(5,1,6)
104.9845 -DE/DX =
-0.0007
!
! A5
A(5,1,7)
60.6293 -DE/DX =
-0.0003
!
! A6
A(5,1,9)
101.859 -DE/DX
=
0.0001
!
! A7
A(6,1,7)
60.6293 -DE/DX =
-0.0003
!
! A8
A(6,1,9)
101.859 -DE/DX
=
0.0001
!
! A9
A(7,1,9)
73.3866 -DE/DX
=
0.0
!
! A10
A(4,2,7)
3.2523 -DE/DX
=
0.001
!
! A11
A(7,2,8)
110.0485 -DE/DX
=
0.0001
!
! A12
A(1,3,10)
126.5996 -DE/DX
=
0.0001
!
! A13
A(1,3,11)
96.7028 -DE/DX =
-0.0001
!
! A14
A(9,3,10)
111.1913 -DE/DX =
-0.0001
!
! A15
A(9,3,11)
112.1111 -DE/DX
=
0.0001
!
! A16
A(10,3,11)
136.6976 -DE/DX
=
0.0
!
! A17
A(2,4,11)
95.2594 -DE/DX =
-0.0002
!
! A18
A(2,4,12)
154.9369 -DE/DX =
-0.0001
!
! A19
A(8,4,11)
106.7444 -DE/DX =
-0.0002
!
! A20
A(8,4,12)
143.4519 -DE/DX =
-0.0001
!
! A21
A(11,4,12)
109.8037 -DE/DX
=
0.0003
!
! A22
L(1,7,2,4,-1)
285.8641 -DE/DX =
-0.0011
!
! A23
L(3,11,4,2,-1)
168.2659 -DE/DX =
-0.0003
!
! A24
L(1,7,2,4,-2)
180.0 -DE/DX
=
0.0
!
! A25
L(3,11,4,2,-2)
180.0 -DE/DX
=
0.0
!
! D1
D(3,1,2,4)
0.0 -DE/DX
=
0.0
!
! D2
D(3,1,2,8)
180.0 -DE/DX
=
0.0
!
! D3
D(5,1,2,4)
102.9058 -DE/DX
=
0.0001
!
! D4
D(5,1,2,8)
-77.0942 -DE/DX
=
0.0001
!
! D5
D(6,1,2,4)
-102.9058 -DE/DX =
-0.0001
!
! D6
D(6,1,2,8)
77.0942 -DE/DX =
-0.0001
!
! D7
D(9,1,2,4)
0.0 -DE/DX
=
0.0
!
! D8
D(9,1,2,8)
180.0 -DE/DX
=
0.0
!
! D9
D(5,1,3,10)
126.5651 -DE/DX
=
0.0004
!
! D10
D(5,1,3,11)
-53.4349 -DE/DX
=
0.0004
!
! D11
D(6,1,3,10)
-126.5651 -DE/DX =
-0.0004
!
! D12
D(6,1,3,11)
53.4349 -DE/DX =
-0.0004
!
! D13
D(7,1,3,10)
180.0 -DE/DX
=
0.0
!
! D14
D(7,1,3,11)
0.0 -DE/DX
=
0.0
!
! D15
D(7,2,4,11)
180.0 -DE/DX
=
0.0
!
! D16
D(7,2,4,12)
0.0 -DE/DX
=
0.0
!
! D17
D(1,3,4,2)
0.0 -DE/DX
=
0.0
!
! D18
D(1,3,4,8)
0.0 -DE/DX
=
0.0
!
! D19
D(1,3,4,12)
180.0 -DE/DX
=
0.0
!
! D20
D(9,3,4,2)
0.0 -DE/DX
=
0.0
!
! D21
D(9,3,4,8)
0.0 -DE/DX
=
0.0
!
! D22
D(9,3,4,12)
180.0 -DE/DX
=
0.0
!
! D23
D(10,3,4,2)
180.0 -DE/DX
=
0.0
!
! D24
D(10,3,4,8)
180.0 -DE/DX
=
0.0
!
! D25
D(10,3,4,12)
0.0 -DE/DX
=
0.0
!
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input
orientation:
---------------------------------------------------------------------
Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
---------------------------------------------------------------------
1
8
0 0.184505
0.000000 0.154984
2
8
0 0.033034
0.000000 2.881640
3
8
0 4.161469
0.000000 0.583652
4
8
0 4.011921
0.000000 3.292071
5
1
0 -0.032703
-0.765799 0.712955
6
1
0 -0.032703
0.765799 0.712955
7
1
0 0.995253
0.000000 3.035531
8
1
0 -0.438867
0.000000 3.727326
9
1
0 3.261177
0.000000 0.215677
10
1
0 4.826475
0.000000 -0.117892
11
1
0 4.189967
0.000000 2.324276
12
1
0 4.842678
0.000000
3.787965
---------------------------------------------------------------------
Distance matrix
(angstroms):
1
2
3
4
5
1 O
0.000000
2 O
2.730860 0.000000
3
O 4.000000 4.724906
0.000000
4 O
4.948780 4.000000 2.712545
0.000000
5 H
0.972090 2.300862 4.265472
4.857702 0.000000
6
H 0.972090 2.300862
4.265472 4.857702 1.531598
7 H 2.992467 0.974448
4.004577 3.027557 2.652829
8 H 3.626323 0.968439
5.571875 4.472020 3.136535
9 H 3.077270 4.186678
0.972590 3.166673 3.418096
10 H 4.649983 5.654580
0.966641 3.505901 4.988824
11 H 4.555168 4.194133
1.740858 0.984036 4.584076
12 H 5.907378 4.894293
3.275922 0.967506
5.814764
6
7
8
9 10
6 H 0.000000
7
H 2.652829 0.000000
8 H 3.136535 1.592257
0.000000
9 H
3.418096 3.617456 5.101177
0.000000
10 H 4.988824
4.962090 6.519933 1.600445
0.000000
11 H 4.584076
3.272932 4.836802 2.304093
2.523753
12 H 5.814764
3.920311 5.281894 3.906711
3.905890
11 12
11 H 0.000000
12
H 1.602627
0.000000
Stoichiometry H8O4
Framework
group CS[SG(H6O4),X(H2)]
Deg. of freedom
20
Full point
group
CS
Largest Abelian
subgroup
CS NOp 2
Largest concise
Abelian subgroup CS NOp
2
Standard
orientation:
---------------------------------------------------------------------
Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
---------------------------------------------------------------------
1
8
0 -2.501070
0.069787 0.000000
2
8
0 -0.827351
2.227623 0.000000
3
8
0 0.782472
-2.214584 0.000000
4
8
0 2.445684
-0.071777 0.000000
5
1
0 -2.299150
0.633470 0.765799
6
1
0 -2.299150
0.633470 -0.765799
7
1
0 0.000000
1.712804 0.000000
8
1
0 -0.629035
3.175540 0.000000
9
1
0 -0.138519
-1.901999 0.000000
10
1
0 0.824466
-3.180313 0.000000
11
1
0 1.945446
-0.919177 0.000000
12
1
0 3.398064
-0.242189
0.000000
---------------------------------------------------------------------
Rotational
constants (GHZ):
3.6566956 1.7161673
1.1744164 **********************************************************************
Population analysis using the SCF density. ********************************************************************** Electronic spatial extent (au):
<R**2>= 919.2008
Charge=
0.0000 electrons
Dipole moment (field-independent basis,
Debye):
X=
1.8028 Y= -0.6387
Z= 0.0000 Tot=
1.9126
Quadrupole moment (field-independent basis,
Debye-Ang):
XX= -30.6350
YY= -7.6894 ZZ=
-26.4884
XY= -5.0915
XZ= 0.0000 YZ=
0.0000
Traceless Quadrupole moment (field-independent basis,
Debye-Ang):
XX= -9.0307
YY= 13.9149 ZZ=
-4.8841
XY= -5.0915
XZ= 0.0000 YZ=
0.0000
Octapole moment (field-independent basis,
Debye-Ang**2):
XXX= 53.7799
YYY= -7.6173 ZZZ= 0.0000
XYY= 5.7536
XXY=
-2.5321 XXZ= 0.0000 XZZ=
-7.1177 YZZ= 1.2264
YYZ= 0.0000 XYZ=
0.0000
Hexadecapole moment (field-independent basis,
Debye-Ang**3):
XXXX= -509.3830 YYYY= -156.7525
ZZZZ= -23.2511 XXXY=
30.6051
XXXZ= 0.0000 YYYX=
48.4794 YYYZ= 0.0000 ZZZX=
0.0000
ZZZY= 0.0000 XXYY= -160.2397
XXZZ= -90.8949 YYZZ=
-82.4570
XXYZ= 0.0000
YYXZ= 0.0000 ZZXY=
26.3538
Atom 7 needs variable 8=
0.9744477035 but is 0.9720898606
Input z-matrix
variables are not compatible with final structure.
FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY
NULL...
MAUDE BY
TENNYSON
Error termination request processed by link
9999.
Error termination via Lnk1e in C:\G03W\l9999.exe at Thu Nov 04
19:09:35 2010.
Job cpu time: 0 days 1 hours 13 minutes 15.0
seconds.
File lengths (MBytes): RWF= 20
Int= 0 D2E= 0
Chk= 11 Scr=
1
Any insight would be very
helpful.
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