Subject: CCL: problems with NBO under g03

From: Wojciech Migda <cooker<<at>>v-lo.krakow.pl>
Date: Fri, 13 Jun 2003 14:25:53 +0200 (CEST)

Hi,

I am performing NBO analysis of few conformers using the B3LYP
functional
using Gaussian03 suite. Some of the jobs finished OK, but some did
not.
Here is an example:

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.

 Requested convergence on RMS density matrix=1.00D-08 within   1
cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Spurious integrated density or basis function:
 NE=  112 NElCor=    0 El error=1.33D-01 rel=1.19D-03
Tolerance=1.00D-03
 Shell    49     absolute error=2.10D-04
Tolerance=1.20D-02
 Shell    32       signed error=1.66D-04
Tolerance=1.00D-01
 Inaccurate quadrature in CalDSu.
 Error termination via Lnk1e in /usr_ext1/gaussian03/g03/l502.exe at
Thu
Jun  5 12:12:21 2003.

Here is an input example:

# B3LYP/6-31G scf=tight extrabasis Pop=NBODel

ace3meme 001 NBO

0 1
 C    -2.270609    -1.011243     1.694649
 C    -1.811376    -1.734650     2.792965
 C    -0.522851    -2.268014     2.776627
 C     0.282744    -2.066293     1.659066
 C    -0.163496    -1.330043     0.552245
 C    -1.469583    -0.791039     0.563789
 C     0.801747    -1.142593    -0.600345
 O     1.673819    -0.016651    -0.364289
 C     1.649744     1.053842    -1.311273
 O     0.319917     1.528623    -1.504622
 C    -0.383079     1.976894    -0.336063
 C    -1.842327     1.550689    -0.443122
 C    -2.048541     0.024954    -0.578211
 H    -3.281431    -0.609607     1.704866
 H    -2.459800    -1.889590     3.650650
 H    -0.152702    -2.842321     3.620777
 H     1.285386    -2.485917     1.635255
 C     2.568848     2.122040    -0.716116
 C     2.124344     0.613607    -2.696992
 H     0.067615     1.541069     0.560835
 H    -0.311254     3.070125    -0.264144
 H     0.269901    -1.016887    -1.544348
 H     1.441624    -2.027587    -0.685884
 H    -2.302772     2.043323    -1.307978
 H    -2.365126     1.917850     0.449649
 H    -1.633307    -0.294851    -1.537019
 H    -3.126268    -0.166300    -0.632275
 H     2.582681     3.002912    -1.363329
 H     2.229405     2.415644     0.279491
 H     3.585510     1.732528    -0.624696
 H     2.139129     1.469600    -3.376197
 H     3.131920     0.195921    -2.628818
 H     1.456457    -0.138987    -3.122534

O 0
    sp        1        1.00
        0.0845        1.00        1.00
    d        1        1.00
        0.80        1.00
****
C 0
    d        1        1.00
        0.80        1.00
****
H 0
    p        1        1.00
        1.10        1.00
****

$NBO $END
$DEL
   NOSTAR
$END

What is wrong?

Yours,

Wojciech Migda, migda<<at>>chemia.uj.edu.pl

Department of Organic Chemistry
Faculty of Chemistry
Jagiellonian University
Krakow, POLAND