Subject: The ab-initio scf-convergence problems.

From: platonov <[email-masked]>
Date: Wed, 25 Mar 1998 15:17:41 +0300

Dear collegues!
    I've run geometry optimization in GAUSSIAN-94 for
1,8-(NO2)2-4,5-(CF2OCF2)-C10H4-molecule in UHF method
(basis - 6-31+G**) and recieved following output file:
 ***************************************
 Gaussian 94:  SGI-G94RevD.1  1-Feb-1996
               21-Mar-1998
 ***************************************
 %Mem=32000000
 %Nproc=2
 This run will use up to    2 processors.
 %chk=g94.subst01.040.chk
 ----------------------------------------------------------------------
 # UHF/6-31+G** Guess=Huckel FOpt=(Z-Matrix) # Pop=Reg SCF(Conver=10,
MaxCyc=200, VShift=200)
 ----------------------------------------------------------------------
 1/10=7,38=1/1,3;
 2/12=2,14=103,17=6,18=5/2;
 3/5=1,6=6,7=111,11=2,25=1,30=1/1,2,3;
 4/7=2,11=1/1;
 5/5=2,6=10,7=200,10=200,38=4/2;
 6/28=1/1;
 7/29=1/1,2,3,16;
 1/10=7/3(1);
 99//99;
 2//2;
 3/5=1,6=6,7=111,11=2,25=1,30=1/1,2,3;
 4/5=5,7=2,11=1,16=2/1;
 5/5=2,6=10,7=200,10=200,38=4/2;
 7//1,2,3,16;
 1//3(-5);
 2//2;
 3/5=1,6=6,7=111,11=2,25=1,30=1,39=1/1,3;
 6/28=1/1;
 99/9=1/99;
 -------------------------------------------------------------
 Geometry optimization for 1.8-(NO2)2-4.5-(CF2)2O-C10H4 !3-21!
 -------------------------------------------------------------
 Symbolic Z-matrix:
    Charge =-1 Multiplicity = 2
 C1
 C2    1     R1
 C3    2     R2        1     A1
 C4    3     R3        2     A2        1     D1        0
 C5    4     R4        3     A3        2     D2        0
 C6    5     R5        4     A4        3     D3        0
 C7    2     R6        1     A5        5     D4        0
 C8    3     R7        2     A6        1     D5        0
 C9    4     R8        3     A7        2     D6        0
 N10   5     R9        4     A8        3     D7        0
 H11   6     R10       5     A9        4     D8        0
 H12   1     R11       2     A10       3     D9        0
 C13   9     R12       4     A11       3     D10       0
 C14   8     R13       3     A12       4     D11       0
 N15   9     R14       4     A13       3     D12       0
 H16   13    R15       9     A14       4     D13       0
 H17   14    R16       8     A15       3     D14       0
 C18   8     R17       3     A16       4     D15       0
 O19   7     R18       2     A17       1     D16       0
 F20   18    R19       8     A18       14    D17       0
 F21   18    R20       8     A19       14    D18       0
 F22   7     R21       2     A20       1     D19       0
 F23   7     R22       2     A21       1     D20       0
 O24   15    R23       9     A22       13    D21       0
 O25   15    R24       9     A23       13    D22       0
 O26   10    R25       5     A24       6     D23       0
 O27   10    R26       5     A25       6     D24       0
       Variables:
  R1                    1.34887
  R2                    1.41535
  R3                    1.40952
  R4                    1.42049
  R5                    1.35191
  R6                    1.50046
  R7                    1.41431
  R8                    1.41956
  R9                    1.45066
  R10                   1.06732
  R11                   1.06951
  R12                   1.35259
  R13                   1.34899
  R14                   1.45126
  R15                   1.06727
  R16                   1.06941
  R17                   1.4992
  R18                   1.38718
  R19                   1.36084
  R20                   1.3462
  R21                   1.34711
  R22                   1.3605
  R23                   1.24316
  R24                   1.23716
  R25                   1.24312
  R26                   1.23734
  A1                  121.1
  A2                  120.021
  A3                  116.417
  A4                  121.707
  A5                  119.849
  A6                  119.877
  A7                  116.51
  A8                  122.236
  A9                  118.522
  A10                 120.709
  A11                 121.805
  A12                 121.189
  A13                 122.291
  A14                 118.532
  A15                 120.658
  A16                 118.554
  A17                 112.605
  A18                 110.025
  A19                 111.086
  A20                 110.802
  A21                 110.034
  A22                 116.38
  A23                 117.305
  A24                 116.313
  A25                 117.371
  D1                   -0.562
  D2                    7.869
  D3                   -9.881
  D4                  175.907
  D5                  181.758
  D6                 -171.628
  D7                  162.379
  D8                 -178.176
  D9                  177.241
  D10                  -7.6
  D11                  -0.763
  D12                 163.778
  D13                -179.307
  D14                 180.16
  D15                 177.619
  D16                 158.38
  D17                  83.522
  D18                 -34.535
  D19                  38.229
  D20                 -79.472
  D21                 140.551
  D22                 -34.223
  D23                 142.202
  D24                 -32.63

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Berny optimization.
 Initialization pass.
                       ----------------------------
                       !    Initial Parameters    !
                       ! (Angstroms and Degrees)  !
 ----------------------
----------------------
 ..........
 ------------------------------------------------------------------------

                         Z-MATRIX (ANGSTROMS AND DEGREES)
 ........
                  Z-Matrix orientation:
 ----------------------------------------------------------
 ........
                    Distance matrix (angstroms):
 ........
                           Interatomic angles:
 ........
 Stoichiometry    C12H4F4N2O5(1-,2)
 Framework group  C1[X(C12H4F4N2O5)]
 Deg. of freedom   75
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                   Standard orientation:
 ----------------------------------------------------------
 ........
 ----------------------------------------------------------
 Rotational constants (GHZ):      0.4670280      0.2107303
0.1580776
 Isotopes:
C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,N-14,H-1,H-1,C-12,C-12,N-
 14,H-1,H-1,C-12,O-16,F-19,F-19,F-19,F-19,O-16,O-16,O-16,O-16
 The smallest eigenvalue of the nuclear repulsion Hessian is  7.13D-01.
 Standard basis: 6-31+G(d,p) (6D, 7F)
 There are   457 symmetry adapted basis functions of A   symmetry.
 Crude estimate of integral set expansion from redundant
integrals=1.000.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   457 basis functions      764 primitive gaussians
    84 alpha electrons       83 beta electrons
       nuclear repulsion energy      2084.8643893851 Hartrees.
 One-electron integrals computed using PRISM.
 There are  12 eigenvalues of the overlap less than 1.0D-05
 The smallest eigenvalue of the overlap matrix is  6.827D-08
 Projected Huckel Guess.
 <S**2> of initial guess= 0.7500
 Requested convergence on RMS density matrix=1.00D-10 within 200 cycles.

 Requested convergence on MAX density matrix=1.00D-08.
 Virtual orbitals will be shifted by   0.200 hartree.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Problem detected with inexpensive integrals.
 Switching to full accuracy and repeating last cycle.
 Restarting both DIIS and incremental Fock formation.
 Restarting both DIIS and incremental Fock formation.
 Restarting both DIIS and incremental Fock formation.
 Restarting both DIIS and incremental Fock formation.
 Restarting both DIIS and incremental Fock formation.
 Restarting both DIIS and incremental Fock formation.
?????????????????????????????????????????????????????????????????
Please let me know for what reason the SCF procedure was stopped
here (core dumped) and what can I do about it to make SCF proce-
dure complete, though at a single point?
Almost the same results I have with B3LYP method.
Is the extrabasis employment the only way to overcome this prob-
lem?
Thank you.

Sincerely Yours D. Platonov.
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º           Dmitrii V. Platonov - postgraduate student           º
º  Moscow Lomonosov State Academy of Fine Chemical Technology.   º
º                   117571, Moscow, Russia                       º
º                   phone: (095)515-24-37                        º
º               e-mail:[email-masked]                    º
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