NBO failure
Hi,
A successful SCF run gives the error message:
***************************************************
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 9272.9554
Charge= 0.0000 electrons
Dipole moment (Debye):
X= -6.8834 Y= 1.3537 Z= -8.1577 Tot= 10.7593
NBO cannot handle linearly dependant basis sets.
***************************************************
and does not print the NBO analysis. Then the job continued normally
until the end of the program.
In a serie of calculations this was the only one to fail.
Is it possible to go around this problem ?
Thank you very much in advance
Micha
The input goes as follows:
********************************
$RunGauss
#test RHF/6-31+G(d) pop=nboread scf=direct
A4 sessel conf b
0 1
1 -4.469366 .014238 1.428143
6 -4.535969 -.268026 .385380
7 -3.512264 -1.282258 .129578
6 -3.375457 -2.197685 1.262078
3 -1.794357 -.075212 .053909
7 -3.041367 1.581121 -.349843
6 -4.364591 .970805 -.492356
6 -2.928038 2.375475 .874803
6 -2.710391 2.403715 -1.507505
8 -.652438 -.058577 1.394366
6 .530473 -.339173 1.704714
6 1.497965 -.508346 .472489
6 2.018527 .896560 .115493
6 2.894112 1.526263 1.004801
6 3.354545 2.808693 .763803
6 2.955616 3.499740 -.373336
6 2.082028 2.892075 -1.256143
6 1.613645 1.605535 -1.009196
16 .494035 -1.309770 -.843219
6 1.709878 -1.677727 -2.144148
6 2.877684 -2.540302 -1.674829
8 1.013038 -.453218 2.802953
16 2.848795 -1.635049 .991411
6 -3.768473 -2.030806 -1.094997
1 -5.539290 -.672163 .235031
1 -4.497906 .699747 -1.532320
1 -5.155051 1.685066 -.254417
1 -1.719880 2.821873 -1.383207
1 -2.714454 1.799772 -2.407433
1 -3.415453 3.225797 -1.641626
1 -1.921186 2.758585 .964732
1 -3.628853 3.211961 .870755
1 -3.115992 1.766496 1.747363
1 -4.302390 -2.739900 1.457129
1 -2.592524 -2.914574 1.053376
1 -3.090743 -1.648219 2.148557
1 -3.810618 -1.369498 -1.951162
1 -2.964882 -2.736788 -1.260878
1 -4.708252 -2.583298 -1.043522
1 3.319250 4.494325 -.562508
1 4.024284 3.269765 1.468066
1 3.204356 1.010403 1.892432
1 .925243 1.166366 -1.704526
1 1.758913 3.411473 -2.1418460
1 2.074263 -.753811 -2.575980
1 1.142786 -2.194656 -2.910198
1 2.510719 -3.497117 -1.319483
6 3.713229 -1.871511 -.586942
1 4.106866 -.922479 -.935808
1 3.516452 -2.732763 -2.535459
1 4.563426 -2.497246 -.339361
$nbo reson bndidx $end
*********************************************
--
Michael Braeuer http://www.uni-jena.de/chemie/anders/micha.htm
PhD Student E-mail: brauer ( ( at ) ) al.bundy.uni-jena.de
IOMC FSU Jena Tel: ++49/3641/948217
Humboldtstrasse 10 Fax: ++49/3641/948212
07743 Jena
Germany