Subject: Gaussian geometry opt

From: Helmut Schwarz <[email-masked]>
Date: Tue, 26 Jul 94 20:08:01 +0200

Hi Gaussian world,

I still have problems with the gaussian geometry optimization procedures.
By using the GAUSSIAN92/DFT program with the input :

#N becke3lyp/6-31G** opt=calcall scfcyc=300
                     IOP(2/16=1) optcyc=100
                     scf=(direct,nosave,qc) int=finegrid

I sometimes after few gradient cycles obtained the following

         Item               Value     Threshold  Converged?
 Maximum Force             .003549      .000450     NO
 RMS     Force             .001786      .000300     NO
 Maximum Displacement      .198078      .001800     NO
 RMS     Displacement      .074918      .001200     NO
 Predicted change in Energy=-2.551447D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 ------------------------------------------------------------------------
                         Z-MATRIX (ANGSTROMS AND DEGREES)
 CD Cent Atom  N1     Length/X     N2    Alpha/Y     N3     Beta/Z      J
 ------------------------------------------------------------------------
   1   1  H
   2   2  C     1   3.111513(  1)
   3   3  O     2   1.284844(  2)   1   90.112(  8)
   4   4  O     2   1.284844(  3)   1   90.112(  9)   3  120.004( 14)   0
   5   5  O     2   1.284844(  4)   1   90.112( 10)   3 -120.004( 15)   0
   6   6  H     3    .978405(  5)   2  113.719( 11)   1  270.235( 16)   0
   7   7  H     4    .978405(  6)   2  113.719( 12)   1  270.235( 17)   0
   8   8  H     5    .978405(  7)   2  113.719( 13)   1  270.235( 18)   0
 ------------------------------------------------------------------------
                  Z-Matrix orientation:
 ----------------------------------------------------------

 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1            .000000     .000000     .000000
    2          6            .000000     .000000    3.111513
    3          8           1.284842     .000000    3.114021
    4          8           -.642491    1.112665    3.114021
    5          8           -.642491   -1.112665    3.114021
    6          1           1.678409    -.895753    3.111115
    7          1           -.063579    1.901418    3.111115
    8          1          -1.615013   -1.005567    3.111115
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  H     .000000
  2  C    3.111513    .000000
  3  O    3.368671   1.284844    .000000
  4  O    3.368671   1.284844   2.225452    .000000
  5  O    3.368671   1.284844   2.225452   2.225330    .000000
  6  H    3.646707   1.902480    .978405   3.069255   2.331016
  7  H    3.646707   1.902480   2.331016    .978405   3.069176
  8  H    3.646707   1.902480   3.069255   2.330819    .978405
              6          7          8
  6  H     .000000
  7  H    3.295252    .000000
  8  H    3.295252   3.295073    .000000
                           Interatomic angles:
       H1-C2-O3= 90.1119       H1-C2-O4= 90.1119       O3-C2-O4=120.0032
       H1-C2-O5= 90.1119       O3-C2-O5=120.0032       O4-C2-O5=119.9924
       C2-O3-H6=113.7188       C2-O4-H7=113.7188       C2-O5-H8=113.7188
 Symmetry turned off by external request.
 PREVIOUS ROTATION MATRIX USED.
                   Standard orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          1               NaNQ        NaNQ        NaNQ
    2          6               NaNQ        NaNQ        NaNQ
    3          8               NaNQ        NaNQ        NaNQ
    4          8               NaNQ        NaNQ        NaNQ
    5          8               NaNQ        NaNQ        NaNQ
    6          1               NaNQ        NaNQ        NaNQ
    7          1               NaNQ        NaNQ        NaNQ
    8          1               NaNQ        NaNQ        NaNQ
 ----------------------------------------------------------
 Rotational constants (GHZ):           NaNQ           NaNQ           NaNQ
 Isotopes: H-1,C-12,O-16,O-16,O-16,H-1,H-1,H-1
 Standard basis: 6-31G(D,P)     (S, S=P, 6D, 7F)
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned off.
    80 basis functions      140 primitive gaussians
    17 alpha electrons       16 beta electrons
       nuclear repulsion energy                 NaNQ Hartrees.
 One-electron integrals computed using PRISM.
 GenFmT: Coulomb series failed...
 Error termination in Lnk1e.

This occures not only for this particular system but quite often in geometry
optimizations by using this program. How one can avoid this error termination?

Jan Hrusak
TU Berlin
[email-masked]