Subject: Problems with convergence

From: Ian Hovell <[email-masked]>
Date: Mon, 31 Mar 2003 16:48:22 -0300

Dear CCLers,
I am having problems with the convergence of the molecule below. I have
tried, without sucess, all of the options found in the reference manual for
SCF calculations. I feel I must be doing something wrong. Any help would be
extremely welcome since I'm rapidly losing my hair over this problem.

TIA
Ian
P.S. Will summarise answers if there is interest.

%mem=6MW
%nproc=1
%chk=solutes.chk
# opt rhf/3-21g* scrf=(scipcm,dielectric=35.6) geom=connectivity

Solvated Solutes : quinolinol

0  1
 C
 C                  1              B1
 C                  2              B2    1              A1
 C                  3              B3    2              A2    1
D1
 C                  4              B4    3              A3    2
D2
 N                  5              B5    4              A4    3
D3
 C                  6              B6    5              A5    4
D4
 C                  7              B7    6              A6    5
D5
 C                  8              B8    7              A7    6
D6
 C                  5              B9    4              A8    3
D7
 O                  8             B10    7              A9    6
D8
 H                  3             B11    2             A10    1
D9
 H                  4             B12    3             A11    2
D10
 H                  1             B13    2             A12    3
D11
 H                  2             B14    1             A13   10
D12
 H                  7             B15    6             A14    5
D13
 H                  9             B16    8             A15    7
D14
 H                 11             B17    8             A16    7
D15

   B1             1.356319
   B2             1.417031
   B3             1.355411
   B4             1.413911
   B5             1.360091
   B6             1.297613
   B7             1.412651
   B8             1.355149
   B9             1.404556
   B10            1.373424
   B11            1.071439
   B12            1.070129
   B13            1.072393
   B14            1.071859
   B15            1.073740
   B16            1.070263
   B17            0.964342
   A1           120.664144
   A2           120.217668
   A3           120.288571
   A4           119.422755
   A5           119.925604
   A6           122.763646
   A7           118.806597
   A8           119.630176
   A9           121.864491
   A10          119.329860
   A11          122.198637
   A12          120.846283
   A13          120.120605
   A14          117.591735
   A15          119.665739
   A16          113.351613
   D1            -0.003573
   D2             0.005337
   D3           179.993576
   D4          -179.986182
   D5             0.002305
   D6            -0.011149
   D7            -0.000978
   D8           179.992503
   D9           179.996463
   D10         -179.998392
   D11         -179.998655
   D12          179.995120
   D13         -179.994506
   D14         -179.996324
   D15           -0.165861

 1  2 2.0  10 1.5  14 1.0
 2  3 1.5  15 1.0
 3  4 2.0  12 1.0
 4  5 1.5  13 1.0
 5  6 1.5  10 1.5
 6  7 2.0
 7  8 1.5  16 1.0
 8  9 2.0  11 1.0
 9  10 1.5  17 1.0
 10
 11  18 1.0
 12
 13
 14
 15
 16
 17
 18

Ian Hovell - Ph.D. 
NUCLEO DE MODELAGEM MOLECULAR-NMM 
Centro de Tecnologia Mineral - CETEM 
Ministerio da Ciência e da Tecnologia- MCT 
Avenida Ipê, No 900 - Cidade Universitaria 
Ilha do Fundão Rio de Janeiro RJ Brasil 
CEP 21941-590 
tel 00 55 (xx) 3865 - 7216 
Fax 00 55 (xx) 22602837 ou 2290-4286 
e-mail [email-masked]