Subject: CASSCF Convergence Problem with excited states

From: "Dr. Antonio Buljan" <[email-masked]>
Date: Fri, 04 Oct 2002 12:13:50 -0400

Dear Netters

I'm trying to do a CASSCF calculation for the first excited state of
HF molecule with a short distance H-F (0.84 A) using Gaussian98
for windows, but the calculation do not converge.
I'm using option "tight" for scf convergence.
What may I do to solve these problems?
All the suggestions and helps will be appriciated.
The input and output file for these calculation are below.

Many thanks and regards,

Hatice

INPUT FILE:

%mem=250Mb
%chk=file1.chk
#T HF/cc-pVDZ scf=(tight,maxcycle=100) sp

cas(6,10),cc-pVDZ sp del HF

0 1
H
F  1  r
r 0.87

--Link1--
%mem=250Mb
%chk=file1.chk
#T cas(6,10)/cc-pVDZ scf=(tight,maxcycle=100) sp guess=(read,alter)

cas(6,10),cc-pVDZ sp del HF

0 1
H
F  1  r
r 0.87

--Link1--
%mem=250Mb
%chk=file1.chk
#T cas(6,10,nroot=2)/cc-pVDZ scf=(tight,maxcycle=100) sp guess=read

cas(6,10),cc-pVDZ sp del HF

0 1
H
F  1  r
r 0.87

OUTFILE:

 ***********************************************
 Gaussian 98:  x86-Win32-G98RevA.11.2 4-Jan-2002
                   04-Oct-2002
 ***********************************************
 %mem=250Mb
 %chk=file1.chk
 -----------------------------------------
 #T HF/cc-pVDZ scf=(tight,maxcycle=100) sp
 -----------------------------------------
 ---------------------------
 cas(6,10),cc-pVDZ sp del HF
 ---------------------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 H
 F                    1    r
       Variables:
  r                     0.87
 ------------------------------------------------------------------------

                         Z-MATRIX (ANGSTROMS AND DEGREES)
 CD Cent Atom  N1     Length/X     N2    Alpha/Y     N3     Beta/Z
J
 ------------------------------------------------------------------------

   1   1  H
   2   2  F     1   0.870000(  1)
 ------------------------------------------------------------------------

 Framework group  C*V[C*(HF)]
 Deg. of freedom    1
                         Standard orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000   -0.783000
    2          9             0        0.000000    0.000000    0.087000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000    697.6566272
697.6566272
 Isotopes: H-1,F-19
    19 basis functions       40 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         5.4742474034 Hartrees.
 Projected INDO Guess.
 Initial guess orbital symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (PI)
                 (PI) (PI) (PI) (PI) (PI)
 SCF Done:  E(RHF) =  -100.018339750     A.U. after    9 cycles
             Convg  =    0.9856D-08             -V/T =  1.9988
             S**2   =   0.0000
 **********************************************************************
            Population analysis using the SCF density.
 **********************************************************************
 Orbital Symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA)
                 (DLTA) (PI) (PI) (SG)
  The electronic state is 1-SG.
 Alpha  occ. eigenvalues --  -26.27715  -1.60133  -0.76616  -0.63378
-0.63378
 Alpha virt. eigenvalues --    0.19327   0.85975   1.40072   1.42634
1.42634
 Alpha virt. eigenvalues --    1.60080   1.60080   2.12937   2.63797
3.99944
 Alpha virt. eigenvalues --    3.99944   4.32826   4.32826   5.12305
          Condensed to atoms (all electrons):
 Total atomic charges:
              1
  1  H    0.197061
  2  F   -0.197061
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H    0.000000
  2  F    0.000000
 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  <R**2>=    12.9770
 Charge=     0.0000 electrons
 Dipole moment (Debye):
    X=     0.0000    Y=     0.0000    Z=    -1.8555  Tot=     1.8555
 1|1|UNPC-UNK|SP|RHF|CC-pVDZ|F1H1|PCUSER|04-Oct-2002|0||#T
HF/CC-PVDZ S
 CF=(TIGHT,MAXCYCLE=100) SP||cas(6,10),cc-pVDZ sp del HF||0,1|H|F,1,0.8
 7||Version=x86-Win32-G98RevA.11.2|State=1-SG|HF=-100.0183398|RMSD=9.85
 6e-009|Dipole=0.,0.,-0.7300121|PG=C*V [C*(H1F1)]||@

 THE ATTENTION SPAN OF A COMPUTER IS AS LONG
 AS ITS EXTENSION CORD.
 Job cpu time:  0 days  0 hours  0 minutes 16.0 seconds.
 File lengths (MBytes):  RWF=   10 Int=    0 D2E=    0 Chk=    5 Scr=
1
 Normal termination of Gaussian 98.

 Entering Link 1 = C:\G98W\l1.exe PID=   -297965.

 ***********************************************
 Gaussian 98:  x86-Win32-G98RevA.11.2 4-Jan-2002
                   04-Oct-2002
 ***********************************************
 %mem=250Mb
 %chk=file1.chk
 -------------------------------------------------------------------
 #T cas(6,10)/cc-pVDZ scf=(tight,maxcycle=100) sp guess=(read,alter)
 -------------------------------------------------------------------
 ---------------------------
 cas(6,10),cc-pVDZ sp del HF
 ---------------------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 H
 F                    1    r
       Variables:
  r                     0.87
 ------------------------------------------------------------------------

                         Z-MATRIX (ANGSTROMS AND DEGREES)
 CD Cent Atom  N1     Length/X     N2    Alpha/Y     N3     Beta/Z
J
 ------------------------------------------------------------------------

   1   1  H
   2   2  F     1   0.870000(  1)
 ------------------------------------------------------------------------

 Framework group  C*V[C*(HF)]
 Deg. of freedom    1
                         Standard orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000   -0.783000
    2          9             0        0.000000    0.000000    0.087000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000    697.6566272
697.6566272
 Isotopes: H-1,F-19
    19 basis functions       40 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         5.4742474034 Hartrees.
 Initial guess read from the checkpoint file:
 file1.chk
 No alpha orbitals switched.
 Initial guess orbital symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA)
                 (DLTA) (PI) (PI) (SG)
 In MySME. ITyp,IWrit    1    0
 In MySME. ITyp,IWrit    1    0
 Total number of active electrons    6
 Total number of active orbitals    10
 Number of Alpha electrons           3
 Number of Beta electrons            3
 IEnd,MeIgot for IE vector         2         2
  Number of Alpha strings       120
  Number of Beta  strings       120
 Number of configurations      7260
 SME calculated on fly
 RWF file will be         8          Words long
 Len28=           8 LenMCI=          25.
 ENTER MCSCF PROGRAM
 NO. OF ORBITALS = 19     NO. OF CORE-ORBITALS =  2
 NO. OF VALENCE-ORBITALS = 10      NO. OF VIRTUAL-ORBITALS =  7
 USED ACCURACY IN CHECKING CONVEGERGENCE =  1.00D-08
  Memory needed for Incore Integrals:      284299
  Integrals KEPT IN MEMORY
 IBUJAK length=       23520
 Integral file not found: evaluate integrals
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0
JSym2E=0.
   Generating Lanczos Guess
  Non-zero components of Lanczos starting vector
          1         2
 Defining IBUGAM
 2ND ORD PT ENERGY     CV   -0.002542   CU   -0.000022   UV   -0.022674
 TOTAL                    -100.127246
 WARNING! : large rotation  I  J  =            8           6
 Step scaled by    0.3494414741580947
 ITN=  1 MaxIt=100 E=   -100.1020086937 DE=-1.00D+02 Acc= 1.00D-08 Lan=
25
 ITN=  2 MaxIt=100 E=   -100.1146198851 DE=-1.26D-02 Acc= 1.00D-08 Lan=
16
 ITN=  3 MaxIt=100 E=   -100.1280379319 DE=-1.34D-02 Acc= 1.00D-08 Lan=
12
 ITN=  4 MaxIt=100 E=   -100.1335316350 DE=-5.49D-03 Acc= 1.00D-08 Lan=
12
 ITN=  5 MaxIt=100 E=   -100.1358415196 DE=-2.31D-03 Acc= 1.00D-08 Lan=
10
 ITN=  6 MaxIt=100 E=   -100.1363411336 DE=-5.00D-04 Acc= 1.00D-08 Lan=
10
 ITN=  7 MaxIt=100 E=   -100.1366168875 DE=-2.76D-04 Acc= 1.00D-08 Lan=
9
 ITN=  8 MaxIt=100 E=   -100.1367472997 DE=-1.30D-04 Acc= 1.00D-08 Lan=
7
 ITN=  9 MaxIt=100 E=   -100.1367997270 DE=-5.24D-05 Acc= 1.00D-08 Lan=
7
 ITN= 10 MaxIt=100 E=   -100.1368239291 DE=-2.42D-05 Acc= 1.00D-08 Lan=
6
 ITN= 11 MaxIt=100 E=   -100.1368357611 DE=-1.18D-05 Acc= 1.00D-08 Lan=
6
 ITN= 12 MaxIt=100 E=   -100.1368417606 DE=-6.00D-06 Acc= 1.00D-08 Lan=
6
 ITN= 13 MaxIt=100 E=   -100.1368448960 DE=-3.14D-06 Acc= 1.00D-08 Lan=
5
 ITN= 14 MaxIt=100 E=   -100.1368465799 DE=-1.68D-06 Acc= 1.00D-08 Lan=
4
 ITN= 15 MaxIt=100 E=   -100.1368475044 DE=-9.24D-07 Acc= 1.00D-08 Lan=
4
 ITN= 16 MaxIt=100 E=   -100.1368480238 DE=-5.19D-07 Acc= 1.00D-08 Lan=
3
 ITN= 17 MaxIt=100 E=   -100.1368483219 DE=-2.98D-07 Acc= 1.00D-08 Lan=
3
 ITN= 18 MaxIt=100 E=   -100.1368484969 DE=-1.75D-07 Acc= 1.00D-08 Lan=
3
 ITN= 19 MaxIt=100 E=   -100.1368486006 DE=-1.04D-07 Acc= 1.00D-08 Lan=
3
 ITN= 20 MaxIt=100 E=   -100.1368486626 DE=-6.19D-08 Acc= 1.00D-08 Lan=
3
 ITN= 21 MaxIt=100 E=   -100.1368486999 DE=-3.73D-08 Acc= 1.00D-08 Lan=
3
 ITN= 22 MaxIt=100 E=   -100.1368487228 DE=-2.29D-08 Acc= 1.00D-08 Lan=
3
 ITN= 23 MaxIt=100 E=   -100.1368487382 DE=-1.55D-08 Acc= 1.00D-08 Lan=
3
 ITN= 24 MaxIt=100 E=   -100.1368487547 DE=-1.64D-08 Acc= 1.00D-08 Lan=
3
 ITN= 25 MaxIt=100 E=   -100.1368487953 DE=-4.06D-08 Acc= 1.00D-08 Lan=
3
 ITN= 26 MaxIt=100 E=   -100.1368489531 DE=-1.58D-07 Acc= 1.00D-08 Lan=
3
 ITN= 27 MaxIt=100 E=   -100.1368496439 DE=-6.91D-07 Acc= 1.00D-08 Lan=
5
 ITN= 28 MaxIt=100 E=   -100.1368527013 DE=-3.06D-06 Acc= 1.00D-08 Lan=
5
 ITN= 29 MaxIt=100 E=   -100.1368663524 DE=-1.37D-05 Acc= 1.00D-08 Lan=
7
 ITN= 30 MaxIt=100 E=   -100.1369273533 DE=-6.10D-05 Acc= 1.00D-08 Lan=
7
 ITN= 31 MaxIt=100 E=   -100.1371986268 DE=-2.71D-04 Acc= 1.00D-08 Lan=
9
 ITN= 32 MaxIt=100 E=   -100.1383509947 DE=-1.15D-03 Acc= 1.00D-08 Lan=
9
 ITN= 33 MaxIt=100 E=   -100.1417441339 DE=-3.39D-03 Acc= 1.00D-08 Lan=
9
 ITN= 34 MaxIt=100 E=   -100.1449425686 DE=-3.20D-03 Acc= 1.00D-08 Lan=
10
 ITN= 35 MaxIt=100 E=   -100.1458906103 DE=-9.48D-04 Acc= 1.00D-08 Lan=
9
 ITN= 36 MaxIt=100 E=   -100.1460730241 DE=-1.82D-04 Acc= 1.00D-08 Lan=
8
 ITN= 37 MaxIt=100 E=   -100.1461001826 DE=-2.72D-05 Acc= 1.00D-08 Lan=
7
 ITN= 38 MaxIt=100 E=   -100.1461051048 DE=-4.92D-06 Acc= 1.00D-08 Lan=
6
 ITN= 39 MaxIt=100 E=   -100.1461064072 DE=-1.30D-06 Acc= 1.00D-08 Lan=
4
 ITN= 40 MaxIt=100 E=   -100.1461069586 DE=-5.51D-07 Acc= 1.00D-08 Lan=
3
 ITN= 41 MaxIt=100 E=   -100.1461072880 DE=-3.29D-07 Acc= 1.00D-08 Lan=
4
 ITN= 42 MaxIt=100 E=   -100.1461075128 DE=-2.25D-07 Acc= 1.00D-08 Lan=
3
 ITN= 43 MaxIt=100 E=   -100.1461076683 DE=-1.55D-07 Acc= 1.00D-08 Lan=
3
 ITN= 44 MaxIt=100 E=   -100.1461077787 DE=-1.10D-07 Acc= 1.00D-08 Lan=
3
 ITN= 45 MaxIt=100 E=   -100.1461078574 DE=-7.87D-08 Acc= 1.00D-08 Lan=
3
 ITN= 46 MaxIt=100 E=   -100.1461079134 DE=-5.60D-08 Acc= 1.00D-08 Lan=
3
 ITN= 47 MaxIt=100 E=   -100.1461079534 DE=-4.00D-08 Acc= 1.00D-08 Lan=
3
 ITN= 48 MaxIt=100 E=   -100.1461079821 DE=-2.87D-08 Acc= 1.00D-08 Lan=
3
 ITN= 49 MaxIt=100 E=   -100.1461080028 DE=-2.07D-08 Acc= 1.00D-08 Lan=
3
 ITN= 50 MaxIt=100 E=   -100.1461080177 DE=-1.49D-08 Acc= 1.00D-08 Lan=
3
 ITN= 51 MaxIt=100 E=   -100.1461080284 DE=-1.08D-08 Acc= 1.00D-08 Lan=
3
 ITN= 52 MaxIt=100 E=   -100.1461080362 DE=-7.78D-09 Acc= 1.00D-08 Lan=
3
 ... DO AN EXTRA-ITERATION FOR FINAL PRINTING
          ( 1)     EIGENVALUE    -0.10014611E+03
 (    1) 0.9856660 (  741)-0.0725074 (  709)-0.0497923 (  715) 0.0497923
(   72) 0.0483042 (
21)-0.0472786 (   78)-0.0472786
 ( 1327) 0.0387687 ( 2557)-0.0387687 (  466)-0.0378099 ( 3004) 0.0224406
( 1654)-0.0224388
(  780)-0.0209619 (  105)-0.0175551
 (   36)-0.0175551 (   99) 0.0175013 (  749) 0.0165836 (  755)-0.0165832
(    3)-0.0155775 (
45)-0.0155738 (  946)-0.0150899
 (  903)-0.0150899 (  905) 0.0146809 (  870) 0.0146797 (  631)-0.0137945
(   64)-0.0124054 (
8) 0.0124038 ( 1177) 0.0115434
 ( 2347) 0.0115389 (  823)-0.0110236 (  790) 0.0110236 (   55)-0.0109972
(    6)-0.0109971 (
83) 0.0104943 ( 2702) 0.0084613
 ( 1432)-0.0084613 (   66)-0.0084459 (   10)-0.0084437 (  753)-0.0072962
(  747) 0.0072962 (
2608)-0.0072260 (    5) 0.0066873
 (   54)-0.0066869 ( 5498) 0.0063322 ( 1378) 0.0062594 ( 2628) 0.0062594
(  872) 0.0058573 (
907)-0.0058552 (   15)-0.0058399
 (   91)-0.0058399 (
 Final one electron symbolic density matrix:
             1             2             3             4             5
   1  0.197599D+01
   2  0.000000D+00  0.198313D+01
   3 -0.159893D-09  0.000000D+00  0.198313D+01
   4  0.242570D-06  0.000000D+00 -0.506483D-11  0.213351D-02
   5 -0.303672D-05  0.000000D+00 -0.366526D-09 -0.107561D-06
0.200922D-01
   6  0.118554D-05  0.000000D+00 -0.730965D-10 -0.345813D-06
0.421220D-06
   7  0.000000D+00 -0.127614D-05  0.000000D+00  0.000000D+00
0.000000D+00
   8  0.349583D-09  0.000000D+00  0.270216D-05 -0.149968D-09
0.220973D-09
   9  0.000000D+00 -0.397732D-06  0.000000D+00  0.000000D+00
0.000000D+00
  10 -0.676037D-10  0.000000D+00 -0.373688D-06  0.298077D-09
0.192704D-09
             6             7             8             9            10
   6  0.335220D-02
   7  0.000000D+00  0.131422D-01
   8  0.143747D-09  0.000000D+00  0.131422D-01
   9  0.000000D+00 -0.355390D-06  0.000000D+00  0.294092D-02
  10  0.712731D-08  0.000000D+00 -0.367429D-06  0.000000D+00
0.294095D-02
 MCSCF converged.
 **********************************************************************
            Population analysis using the SCF density.
 **********************************************************************
 Orbital Symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG)
                 (DLTA) (SG) (PI) (PI) (SG)
  The electronic state is 1-SG.
 Alpha  occ. eigenvalues --    0.00000   0.00000   0.00000   0.00000
0.00000
 Alpha virt. eigenvalues --    0.00000   0.00000   0.00000   0.00000
0.00000
 Alpha virt. eigenvalues --    0.00000   0.00000   0.00000   0.00000
0.00000
 Alpha virt. eigenvalues --    0.00000   0.00000   0.00000   0.00000
          Condensed to atoms (all electrons):
 Total atomic charges:
              1
  1  H    0.187429
  2  F   -0.187429
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H    0.000000
  2  F    0.000000
 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  <R**2>=    13.0541
 Charge=     0.0000 electrons
 Dipole moment (Debye):
    X=     0.0000    Y=     0.0000    Z=    -1.7785  Tot=     1.7785
 1|1|UNPC-UNK|SP|CASSCF|CC-pVDZ|F1H1|PCUSER|04-Oct-2002|2||#T
CAS(6,10)
 /CC-PVDZ SCF=(TIGHT,MAXCYCLE=100) SP GUESS=(READ,ALTER)||cas(6,10),cc-
 pVDZ sp del HF||0,1|H|F,1,0.87|||Version=x86-Win32-G98RevA.11.2|State=
 1-SG|HF=-100.146108|RMSD=0.000e+000|Dipole=0.,0.,-0.6996955|PG=C*V [C*
 (H1F1)]||@

     SCHOPENHAUER'S LAW OF ENTROPY
 IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL
 OF SEWAGE, YOU GET SEWAGE.
 IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL
 OF WINE, YOU GET SEWAGE.
 Job cpu time:  0 days  0 hours  7 minutes 58.0 seconds.
 File lengths (MBytes):  RWF=   14 Int=    0 D2E=    0 Chk=    5 Scr=
1
 Normal termination of Gaussian 98.

 Entering Link 1 = C:\G98W\l1.exe PID=   -265381.

 ***********************************************
 Gaussian 98:  x86-Win32-G98RevA.11.2 4-Jan-2002
                   04-Oct-2002
 ***********************************************
 %mem=250Mb
 %chk=file1.chk
 -------------------------------------------------------------------
 #T cas(6,10,nroot=2)/cc-pVDZ scf=(tight,maxcycle=100) sp guess=read
 -------------------------------------------------------------------
 ---------------------------
 cas(6,10),cc-pVDZ sp del HF
 ---------------------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 H
 F                    1    r
       Variables:
  r                     0.87
 ------------------------------------------------------------------------

                         Z-MATRIX (ANGSTROMS AND DEGREES)
 CD Cent Atom  N1     Length/X     N2    Alpha/Y     N3     Beta/Z
J
 ------------------------------------------------------------------------

   1   1  H
   2   2  F     1   0.870000(  1)
 ------------------------------------------------------------------------

 Framework group  C*V[C*(HF)]
 Deg. of freedom    1
                         Standard orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000   -0.783000
    2          9             0        0.000000    0.000000    0.087000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000    697.6566272
697.6566272
 Isotopes: H-1,F-19
    19 basis functions       40 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         5.4742474034 Hartrees.
 Initial guess read from the checkpoint file:
 file1.chk
 Initial guess orbital symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG)
                 (DLTA) (SG) (PI) (PI) (SG)
 In MySME. ITyp,IWrit    1    0
 In MySME. ITyp,IWrit    1    0
 Total number of active electrons    6
 Total number of active orbitals    10
 Number of Alpha electrons           3
 Number of Beta electrons            3
 IEnd,MeIgot for IE vector         2         2
  Number of Alpha strings       120
  Number of Beta  strings       120
 Number of configurations      7260
 SME calculated on fly
 RWF file will be         8          Words long
 Len28=           8 LenMCI=          25.
 ENTER MCSCF PROGRAM
 NO. OF ORBITALS = 19     NO. OF CORE-ORBITALS =  2
 NO. OF VALENCE-ORBITALS = 10      NO. OF VIRTUAL-ORBITALS =  7
 USED ACCURACY IN CHECKING CONVEGERGENCE =  1.00D-08
  Memory needed for Incore Integrals:      284299
  Integrals KEPT IN MEMORY
 IBUJAK length=       23520
 Integral file not found: evaluate integrals
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0
JSym2E=0.
   Generating Lanczos Guess
  Non-zero components of Lanczos starting vector
          1         4        46        79
 Defining IBUGAM
 2ND ORD PT ENERGY     CV   -0.000714   CU   -0.000261   UV   -0.916190
 TOTAL                    -100.045113
 WARNING! : large rotation  I  J  =           13           7
 Step scaled by    0.2439200181147811
 ITN=  1 MaxIt=100 E=    -99.1279484130 DE=-9.91D+01 Acc= 1.00D-08 Lan=
32
 WARNING! : large rotation  I  J  =           13           8
 Step scaled by    0.5854805419803344
 ITN=  2 MaxIt=100 E=    -99.5567675440 DE=-4.29D-01 Acc= 1.00D-08 Lan=
27
 ITN=  3 MaxIt=100 E=    -99.6897645896 DE=-1.33D-01 Acc= 1.00D-08 Lan=
29
 ITN=  4 MaxIt=100 E=    -99.7006083099 DE=-1.08D-02 Acc= 1.00D-08 Lan=
28
 ITN=  5 MaxIt=100 E=    -99.7059866426 DE=-5.38D-03 Acc= 1.00D-08 Lan=
27
 ITN=  6 MaxIt=100 E=    -99.7080267663 DE=-2.04D-03 Acc= 1.00D-08 Lan=
24
 ITN=  7 MaxIt=100 E=    -99.7088202196 DE=-7.93D-04 Acc= 1.00D-08 Lan=
23
 ITN=  8 MaxIt=100 E=    -99.7092225164 DE=-4.02D-04 Acc= 1.00D-08 Lan=
22
 ITN=  9 MaxIt=100 E=    -99.7093986621 DE=-1.76D-04 Acc= 1.00D-08 Lan=
15
 ITN= 10 MaxIt=100 E=    -99.7094559649 DE=-5.73D-05 Acc= 1.00D-08 Lan=
15
 ITN= 11 MaxIt=100 E=    -99.7094779116 DE=-2.19D-05 Acc= 1.00D-08 Lan=
14
 ITN= 12 MaxIt=100 E=    -99.7094884434 DE=-1.05D-05 Acc= 1.00D-08 Lan=
19
 Enter MCErr, Key1=          10 Key2=           1.
 ERROR MESSAGE FROM MCSCFERR ..........
 ERROR FOUND IN LANSEC ..........
 THERE ARE MORE EIVALS IN RANGE
 THAN FOUND BY EIVAL ROUTINE
 ......... PROGRAM STOPS
 Error 10 in MCVect.
 Error termination via Lnk1e in C:\G98W\l510.exe.
 Job cpu time:  0 days  0 hours  6 minutes 11.0 seconds.
 File lengths (MBytes):  RWF=   14 Int=    0 D2E=    0 Chk=    5 Scr=
1