ADF-LIST Archive: (no subject)

From: Michael Atanasov <ata_at_email.domain.hidden>
Date: Fri, 20 Sep 2002 18:23:10 +0200 (CEST)

Dear ADF users,

as we all know a great advantage of the ADF is the option
of accounting for a solvent in the case of charged species
using COSMO. Yet a problem repeatedly appears when trying
geometry optimization with a solvent. In some cases the
total energy goes to a maximimum rather than to a minimum.
In other cases no stable geometry is obtained; instead
an "oscilation" of the gradient and the geometry results.
Please have one input file which exemplifies the later
situation along with a copy of the logfile before killing
the job. In view of this it is my impression that more
reliable results can be obtained using optimized geometries
on the bare ions followed by a single point calculation
using the solvent afterwards.

With best regards,

Mihail Atanasov
**********************************************
Fachbereich Chemie der Philipps-Universitaet,
Hans-Meerweinstr.1
D-35043 Marburg
Germany
***********************************************

Attachment:

Input for ADF
---------------
#! /bin/sh

$ADFBIN/adf << eor

TITLE SCl4 cluster, C3v-symmetry

COMMENT
basis IV on S (up to 2p-is frozen)
basis IV on Cl (1s-frozen)
scalar relativistic

UNITS
LENGTH ANGSTROM
ANGLE DEGREE
END

SYMMETRY C(3V)

SCF
ITERATIONS 200
MIXING 0.20
END

BASIS
TYPE TZP
CORE SMALL
END

ATOMS internal
1. Cl 0 0 0 0 0 0 R=1.75
2. S 1 0 0 r1 0 0 R=1.70
3. Cl 2 1 0 r2 th1 0 R=1.75
4. Cl 2 1 3 r2 th1 dh1 R=1.75
5. Cl 2 1 3 r2 th1 dh2 R=1.75
END

GEOVAR
r1=2.800 f
r2=2.1360
th1=112.64
dh1=120.0
dh2=-120.0
END

SOLVATION
   Solvent epsilon=78.8 radius=1.4
   SurfaceType esurf
   DivisionLevel ND=4 min=0.5 Ofac=0.8
   ChargeUpdate Method=conjugate-gradient
   SCF Variational
   C-Matrix POTENTIAL
   CHARGED CORR
END

XC
  LDA VWN
  GRADIENTS PW91
END

INTEGRATION 5.0

RESTRICTED

CHARGE 0

RELATIVISTIC Scalar ZORA

::EFIELD
::0 0 zq 1.5
::0 0 -zq 1.5
::zq 0 0 1.5
::-zq 0 0 1.5
::0 zq 0 1.5
::0 -zq 0 1.5
::END

GEOMETRY
ITERATIONS 200
CONVERGENCE e=1e-3 grad=1e-3
END

endinput
eor

mv TAPE21 tape21
rm [A-Z]* logfile t21*

Copy of the LOGFILE at a certain step before killing

<Sep20-2002> <16:56:37> DIRAC 2002.02 RunTime: Sep20-2002 16:56:37
<Sep20-2002> <16:56:38> NORMAL TERMINATION
<Sep20-2002> <16:56:38> END
<Sep20-2002> <16:56:38> DIRAC 2002.02 RunTime: Sep20-2002 16:56:38
<Sep20-2002> <16:56:39> NORMAL TERMINATION
<Sep20-2002> <16:56:39> END
<Sep20-2002> <16:56:40> ADF 2002.02 RunTime: Sep20-2002 16:56:40
<Sep20-2002> <16:56:40> Sulphur (IV, 2p frozen)
<Sep20-2002> <16:56:40> RunType : CREATE
<Sep20-2002> <16:56:40> Net Charge: 0 (Nuclei minus Electrons)
<Sep20-2002> <16:56:40> Symmetry : ATOM
<Sep20-2002> <16:56:40> >>>> CORORT
<Sep20-2002> <16:56:40> >>>> FITINT
<Sep20-2002> <16:56:40> >>>> CLSMAT
<Sep20-2002> <16:56:40> >>>> ORTHON
<Sep20-2002> <16:56:40> >>>> CRTP12
<Sep20-2002> <16:56:40> >>>> GENPT
<Sep20-2002> <16:56:40> Acc.Num.Int.= 10.000
<Sep20-2002> <16:56:40> Block Length= 62
<Sep20-2002> <16:56:40> >>>> PTCOR
<Sep20-2002> <16:56:40> >>>> PTBAS
<Sep20-2002> <16:56:40> >>>> CYCLE
<Sep20-2002> <16:56:40> 1
<Sep20-2002> <16:56:40> 2 ErrMat 0.00905836 MaxEl -0.00558231
<Sep20-2002> <16:56:40> 3 ErrMat 0.00748851 MaxEl 0.00463084
<Sep20-2002> <16:56:40> 4 ErrMat 0.00002389 MaxEl 0.00001471
<Sep20-2002> <16:56:41> 5 ErrMat 0.00000013 MaxEl -0.00000008
<Sep20-2002> <16:56:41> 6 ErrMat 0.00000000 MaxEl 0.00000000
<Sep20-2002> <16:56:41> SCF converged
<Sep20-2002> <16:56:41> 7 ErrMat 0.00000000 MaxEl 0.00000000
<Sep20-2002> <16:56:41> Solutions with partially occupied orbitals may not be
<Sep20-2002> <16:56:41> lowest in energy. You might consider lowering the
<Sep20-2002> <16:56:41> symmetry in the input and explicitly specifying integer
<Sep20-2002> <16:56:41> occupations. In that case always check that you obtain
<Sep20-2002> <16:56:41> an aufbau solution.
<Sep20-2002> <16:56:41> >>>> COREPS
<Sep20-2002> <16:56:41> >>>> POPAN
<Sep20-2002> <16:56:41> >>>> DEBYE
<Sep20-2002> <16:56:41> NORMAL TERMINATION
<Sep20-2002> <16:56:41> END
<Sep20-2002> <16:56:42> ADF 2002.02 RunTime: Sep20-2002 16:56:42
<Sep20-2002> <16:56:42> Chlorine (IV, 2p frozen)
<Sep20-2002> <16:56:42> RunType : CREATE
<Sep20-2002> <16:56:42> Net Charge: 0 (Nuclei minus Electrons)
<Sep20-2002> <16:56:42> Symmetry : ATOM
<Sep20-2002> <16:56:42> >>>> CORORT
<Sep20-2002> <16:56:42> >>>> FITINT
<Sep20-2002> <16:56:42> >>>> CLSMAT
<Sep20-2002> <16:56:42> >>>> ORTHON
<Sep20-2002> <16:56:42> >>>> CRTP12
<Sep20-2002> <16:56:42> >>>> GENPT
<Sep20-2002> <16:56:42> Acc.Num.Int.= 10.000
<Sep20-2002> <16:56:42> Block Length= 62
<Sep20-2002> <16:56:42> >>>> PTCOR
<Sep20-2002> <16:56:42> >>>> PTBAS
<Sep20-2002> <16:56:42> >>>> CYCLE
<Sep20-2002> <16:56:42> 1
<Sep20-2002> <16:56:42> 2 ErrMat 0.01705634 MaxEl -0.00867869
<Sep20-2002> <16:56:43> 3 ErrMat 0.01565515 MaxEl 0.00796702
<Sep20-2002> <16:56:43> 4 ErrMat 0.00012695 MaxEl 0.00006452
<Sep20-2002> <16:56:43> 5 ErrMat 0.00000011 MaxEl 0.00000005
<Sep20-2002> <16:56:43> 6 ErrMat 0.00000001 MaxEl 0.00000000
<Sep20-2002> <16:56:43> SCF converged
<Sep20-2002> <16:56:43> 7 ErrMat 0.00000000 MaxEl 0.00000000
<Sep20-2002> <16:56:43> Solutions with partially occupied orbitals may not be
<Sep20-2002> <16:56:43> lowest in energy. You might consider lowering the
<Sep20-2002> <16:56:43> symmetry in the input and explicitly specifying integer
<Sep20-2002> <16:56:43> occupations. In that case always check that you obtain
<Sep20-2002> <16:56:43> an aufbau solution.
<Sep20-2002> <16:56:43> >>>> COREPS
<Sep20-2002> <16:56:43> >>>> POPAN
<Sep20-2002> <16:56:43> >>>> DEBYE
<Sep20-2002> <16:56:43> NORMAL TERMINATION
<Sep20-2002> <16:56:43> END
<Sep20-2002> <16:56:44> ADF 2002.02 RunTime: Sep20-2002 16:56:44
<Sep20-2002> <16:56:44> SCl4 cluster, C3v-symmetry
<Sep20-2002> <16:56:44> RunType : GEOMETRY OPTIMIZATION
<Sep20-2002> <16:56:44> Net Charge: 0 (Nuclei minus Electrons)
<Sep20-2002> <16:56:44> Symmetry : C(3V)
<Sep20-2002> <16:56:44> >>>> FRAGM
<Sep20-2002> <16:56:44> >>>> SURPTS
Coordinates in Geometry Cycle 1
   Atom X Y Z (Angstrom)
   1.Cl 0.000000 0.000000 0.000000
   2.S 0.000000 0.000000 2.800000
   3.Cl -0.985702 1.707285 3.622231
   4.Cl -0.985702 -1.707285 3.622231
   5.Cl 1.971403 0.000000 3.622231
Z-matrix coordinates
   Atom i j k R (Ang) BondAngle Dihedral
   1.Cl 0 0 0 0.000000 0.000000 0.000000
   2.S 1 0 0 2.800000 0.000000 0.000000
   3.Cl 2 1 0 2.136000 112.640000 0.000000
   4.Cl 2 1 3 2.136000 112.640000 120.000000
   5.Cl 2 1 3 2.136000 112.640000 -120.000000
<Sep20-2002> <16:56:45> >>>> CORORT
<Sep20-2002> <16:56:45> >>>> FITINT
<Sep20-2002> <16:56:46> >>>> CLSMAT
<Sep20-2002> <16:56:46> >>>> ORTHON
<Sep20-2002> <16:56:46> >>>> CRTP12
<Sep20-2002> <16:56:47> >>>> GENPT
<Sep20-2002> <16:56:47> Acc.Num.Int.= 5.000
<Sep20-2002> <16:56:48> Block Length= 127
<Sep20-2002> <16:56:49> >>>> PTCOR
<Sep20-2002> <16:56:49> >>>> PTBAS
<Sep20-2002> <16:57:28> >>>> CYCLE
<Sep20-2002> <16:57:31> 1
<Sep20-2002> <16:57:38> 2
<Sep20-2002> <16:57:45> 3 ErrMat 2.67170179 MaxEl 0.89608434
<Sep20-2002> <16:57:52> 4 ErrMat 0.76647189 MaxEl -0.22719402
<Sep20-2002> <16:57:58> 5 ErrMat 0.87798794 MaxEl 0.28797980
<Sep20-2002> <16:58:05> 6 ErrMat 0.30520823 MaxEl -0.07965289
<Sep20-2002> <16:58:12> 7 ErrMat 0.13277919 MaxEl 0.04492056
<Sep20-2002> <16:58:19> 8 ErrMat 0.01457606 MaxEl -0.00339216
<Sep20-2002> <16:58:26> 9 ErrMat 0.00616592 MaxEl 0.00197007
<Sep20-2002> <16:58:32> 10 ErrMat 0.00063057 MaxEl 0.00016615
<Sep20-2002> <16:58:33> SCF converged
<Sep20-2002> <16:58:39> 11 ErrMat 0.00026159 MaxEl 0.00007868
<Sep20-2002> <16:58:40> >>>> TOTEN
<Sep20-2002> <16:58:55> >>>> POPAN
<Sep20-2002> <16:58:55> >>>> DEBYE
<Sep20-2002> <16:58:55> >>>> AMETS
<Sep20-2002> <16:58:55> >>>> FOCKC
<Sep20-2002> <16:59:14> >>>> ENGRAD
<Sep20-2002> <16:59:39> E-test: old,new= 0.00000, -0.40907 hartree
<Sep20-2002> <16:59:39> max gradient: 0.06829001 au/angstrom,radian
<Sep20-2002> <16:59:39> max bond step: 0.06297520 angstrom
<Sep20-2002> <16:59:39> max angular step: 10.00000000 degree
<Sep20-2002> <16:59:40> >>>> SURPTS
Coordinates in Geometry Cycle 2
   Atom X Y Z (Angstrom)
   1.Cl 0.000000 0.000000 0.208193
   2.S 0.000000 0.000000 3.008193
   3.Cl -1.072841 1.858215 3.489383
   4.Cl -1.072841 -1.858215 3.489383
   5.Cl 2.145681 0.000000 3.489383
Z-matrix coordinates
   Atom i j k R (Ang) BondAngle Dihedral
   1.Cl 0 0 0 0.000000 0.000000 0.000000
   2.S 1 0 0 2.800000 0.000000 0.000000
   3.Cl 2 1 0 2.198975 102.640000 0.000000
   4.Cl 2 1 3 2.198975 102.640000 120.000000
   5.Cl 2 1 3 2.198975 102.640000 -120.000000
<Sep20-2002> <16:59:40> >>>> CORORT
<Sep20-2002> <16:59:40> >>>> FITINT
<Sep20-2002> <16:59:42> >>>> CLSMAT
<Sep20-2002> <16:59:42> >>>> ORTHON
<Sep20-2002> <16:59:42> >>>> GENPT
<Sep20-2002> <16:59:42> Acc.Num.Int.= 3.313
<Sep20-2002> <16:59:43> Block Length= 126
<Sep20-2002> <16:59:43> >>>> PTCOR
<Sep20-2002> <16:59:43> >>>> PTBAS
<Sep20-2002> <17:00:01> >>>> CYCLE
<Sep20-2002> <17:00:04> 1
<Sep20-2002> <17:00:08> 2
<Sep20-2002> <17:00:12> 3 ErrMat 7.55315407 MaxEl 2.75989907
<Sep20-2002> <17:00:16> 4 ErrMat 1.60086324 MaxEl 0.44139512
<Sep20-2002> <17:00:20> 5 ErrMat 4.64900615 MaxEl -1.37485533
<Sep20-2002> <17:00:24> 6 ErrMat 1.10366396 MaxEl -0.38116524
<Sep20-2002> <17:00:28> 7 ErrMat 0.10080135 MaxEl -0.04218549
<Sep20-2002> <17:00:31> 8 ErrMat 0.25080840 MaxEl 0.08407220
<Sep20-2002> <17:00:35> 9 ErrMat 0.01732264 MaxEl 0.00484222
<Sep20-2002> <17:00:39> 10 ErrMat 0.01606867 MaxEl 0.00500254
<Sep20-2002> <17:00:43> 11 ErrMat 0.00130572 MaxEl 0.00033387
<Sep20-2002> <17:00:43> SCF converged
<Sep20-2002> <17:00:46> 12 ErrMat 0.00045249 MaxEl -0.00010960
<Sep20-2002> <17:00:47> >>>> TOTEN
<Sep20-2002> <17:00:54> >>>> POPAN
<Sep20-2002> <17:00:54> >>>> DEBYE
<Sep20-2002> <17:00:55> >>>> AMETS
<Sep20-2002> <17:00:55> >>>> FOCKC
<Sep20-2002> <17:01:03> >>>> ENGRAD
<Sep20-2002> <17:01:14> E-test: old,new= -0.40907, -0.39424 hartree
<Sep20-2002> <17:01:14> max gradient: 0.21312839 au/angstrom,radian
<Sep20-2002> <17:01:14> max bond step: 0.06509862 angstrom
<Sep20-2002> <17:01:14> max angular step: 4.51562359 degree
<Sep20-2002> <17:01:14> >>>> SURPTS
Coordinates in Geometry Cycle 3
   Atom X Y Z (Angstrom)
   1.Cl 0.000000 0.000000 0.117701
   2.S 0.000000 0.000000 2.917701
   3.Cl -1.019467 1.765769 3.547126
   4.Cl -1.019467 -1.765769 3.547126
   5.Cl 2.038934 0.000000 3.547126
Z-matrix coordinates
   Atom i j k R (Ang) BondAngle Dihedral
   1.Cl 0 0 0 0.000000 0.000000 0.000000
   2.S 1 0 0 2.800000 0.000000 0.000000
   3.Cl 2 1 0 2.133877 107.155624 0.000000
   4.Cl 2 1 3 2.133877 107.155624 120.000000
   5.Cl 2 1 3 2.133877 107.155624 -120.000000
<Sep20-2002> <17:01:14> >>>> CORORT
<Sep20-2002> <17:01:14> >>>> FITINT
<Sep20-2002> <17:01:16> >>>> CLSMAT
<Sep20-2002> <17:01:16> >>>> ORTHON
<Sep20-2002> <17:01:16> >>>> GENPT
<Sep20-2002> <17:01:16> Acc.Num.Int.= 3.412
<Sep20-2002> <17:01:17> Block Length= 126
<Sep20-2002> <17:01:17> >>>> PTCOR
<Sep20-2002> <17:01:17> >>>> PTBAS
<Sep20-2002> <17:01:35> >>>> CYCLE
<Sep20-2002> <17:01:37> 1
<Sep20-2002> <17:01:41> 2
<Sep20-2002> <17:01:45> 3 ErrMat 1.27018549 MaxEl 0.41275352
<Sep20-2002> <17:01:48> 4 ErrMat 0.76633016 MaxEl -0.23944707
<Sep20-2002> <17:01:52> 5 ErrMat 1.03704208 MaxEl 0.35573140
<Sep20-2002> <17:01:56> 6 ErrMat 0.10242990 MaxEl 0.03547333
<Sep20-2002> <17:02:00> 7 ErrMat 0.10894954 MaxEl 0.03403767
<Sep20-2002> <17:02:03> 8 ErrMat 0.01457069 MaxEl -0.00514405
<Sep20-2002> <17:02:07> 9 ErrMat 0.00410708 MaxEl 0.00116811
<Sep20-2002> <17:02:11> 10 ErrMat 0.00075884 MaxEl -0.00026415
<Sep20-2002> <17:02:11> SCF converged
<Sep20-2002> <17:02:15> 11 ErrMat 0.00032175 MaxEl -0.00010501
<Sep20-2002> <17:02:16> >>>> TOTEN
<Sep20-2002> <17:02:23> >>>> POPAN
<Sep20-2002> <17:02:23> >>>> DEBYE
<Sep20-2002> <17:02:23> >>>> AMETS
<Sep20-2002> <17:02:23> >>>> FOCKC
<Sep20-2002> <17:02:32> >>>> ENGRAD
<Sep20-2002> <17:02:44> E-test: old,new= -0.39424, -0.40389 hartree
<Sep20-2002> <17:02:44> max gradient: 0.19342564 au/angstrom,radian
<Sep20-2002> <17:02:44> max bond step: 0.02768619 angstrom
<Sep20-2002> <17:02:44> max angular step: 2.48076628 degree
<Sep20-2002> <17:02:44> >>>> SURPTS
Coordinates in Geometry Cycle 4
   Atom X Y Z (Angstrom)
   1.Cl 0.000000 0.000000 0.167655
   2.S 0.000000 0.000000 2.967655
   3.Cl -1.045525 1.810903 3.515251
   4.Cl -1.045525 -1.810903 3.515251
   5.Cl 2.091050 0.000000 3.515251
Z-matrix coordinates
   Atom i j k R (Ang) BondAngle Dihedral
   1.Cl 0 0 0 0.000000 0.000000 0.000000
   2.S 1 0 0 2.800000 0.000000 0.000000
   3.Cl 2 1 0 2.161563 104.674857 0.000000
   4.Cl 2 1 3 2.161563 104.674857 120.000000
   5.Cl 2 1 3 2.161563 104.674857 -120.000000
<Sep20-2002> <17:02:44> >>>> CORORT
<Sep20-2002> <17:02:44> >>>> FITINT
<Sep20-2002> <17:02:46> >>>> CLSMAT
<Sep20-2002> <17:02:46> >>>> ORTHON
<Sep20-2002> <17:02:46> >>>> GENPT
<Sep20-2002> <17:02:46> Acc.Num.Int.= 3.514
<Sep20-2002> <17:02:47> Block Length= 128
<Sep20-2002> <17:02:49> >>>> PTCOR
<Sep20-2002> <17:02:50> >>>> PTBAS
<Sep20-2002> <17:03:11> >>>> CYCLE
<Sep20-2002> <17:03:14> 1
<Sep20-2002> <17:03:18> 2
<Sep20-2002> <17:03:23> 3 ErrMat 6.93347756 MaxEl 2.48013044
<Sep20-2002> <17:03:27> 4 ErrMat 1.10844182 MaxEl 0.37851113
<Sep20-2002> <17:03:32> 5 ErrMat 3.49090215 MaxEl 1.02638211
<Sep20-2002> <17:03:36> 6 ErrMat 0.86551849 MaxEl -0.29120248
<Sep20-2002> <17:03:40> 7 ErrMat 0.34235244 MaxEl 0.14327011
<Sep20-2002> <17:03:44> 8 ErrMat 0.14417151 MaxEl -0.03896300
<Sep20-2002> <17:03:48> 9 ErrMat 0.02312612 MaxEl -0.00684051
<Sep20-2002> <17:03:53> 10 ErrMat 0.01109233 MaxEl -0.00327288
<Sep20-2002> <17:03:57> 11 ErrMat 0.00189937 MaxEl -0.00046692
<Sep20-2002> <17:04:01> 12 ErrMat 0.00056010 MaxEl 0.00018023
<Sep20-2002> <17:04:02> SCF converged
<Sep20-2002> <17:04:06> 13 ErrMat 0.00012151 MaxEl -0.00002991
<Sep20-2002> <17:04:06> >>>> TOTEN
<Sep20-2002> <17:04:14> >>>> POPAN
<Sep20-2002> <17:04:14> >>>> DEBYE
<Sep20-2002> <17:04:14> >>>> AMETS
<Sep20-2002> <17:04:15> >>>> FOCKC
<Sep20-2002> <17:04:23> >>>> ENGRAD
<Sep20-2002> <17:04:35> E-test: old,new= -0.40389, -0.39931 hartree
<Sep20-2002> <17:04:35> max gradient: 0.16401604 au/angstrom,radian
<Sep20-2002> <17:04:35> max bond step: 0.10587827 angstrom
<Sep20-2002> <17:04:35> max angular step: 2.20086789 degree
<Sep20-2002> <17:04:35> >>>> SURPTS
Coordinates in Geometry Cycle 5
   Atom X Y Z (Angstrom)
   1.Cl 0.000000 0.000000 0.202962
   2.S 0.000000 0.000000 3.002962
   3.Cl -1.106958 1.917308 3.492721
   4.Cl -1.106958 -1.917308 3.492721
   5.Cl 2.213916 0.000000 3.492721
Z-matrix coordinates
   Atom i j k R (Ang) BondAngle Dihedral
   1.Cl 0 0 0 0.000000 0.000000 0.000000
   2.S 1 0 0 2.800000 0.000000 0.000000
   3.Cl 2 1 0 2.267441 102.473989 0.000000
   4.Cl 2 1 3 2.267441 102.473989 120.000000
   5.Cl 2 1 3 2.267441 102.473989 -120.000000
<Sep20-2002> <17:04:36> >>>> CORORT
<Sep20-2002> <17:04:36> >>>> FITINT
<Sep20-2002> <17:04:37> >>>> CLSMAT
<Sep20-2002> <17:04:37> >>>> ORTHON
<Sep20-2002> <17:04:38> >>>> GENPT
<Sep20-2002> <17:04:38> Acc.Num.Int.= 3.620
<Sep20-2002> <17:04:38> Block Length= 128
<Sep20-2002> <17:04:39> >>>> PTCOR
<Sep20-2002> <17:04:39> >>>> PTBAS
<Sep20-2002> <17:04:59> >>>> CYCLE
<Sep20-2002> <17:05:02> 1
<Sep20-2002> <17:05:07> 2
<Sep20-2002> <17:05:12> 3 ErrMat 7.05269751 MaxEl 2.60927316
<Sep20-2002> <17:05:16> 4 ErrMat 1.31311922 MaxEl 0.43373510
<Sep20-2002> <17:05:21> 5 ErrMat 4.48522568 MaxEl -1.29816368
<Sep20-2002> <17:05:25> 6 ErrMat 1.38993980 MaxEl -0.44854221
<Sep20-2002> <17:05:29> 7 ErrMat 0.56365732 MaxEl -0.17054147
<Sep20-2002> <17:05:34> 8 ErrMat 0.10384378 MaxEl -0.03637094
<Sep20-2002> <17:05:38> 9 ErrMat 0.03619973 MaxEl -0.01184662
<Sep20-2002> <17:05:43> 10 ErrMat 0.02186116 MaxEl 0.00805351
<Sep20-2002> <17:05:47> 11 ErrMat 0.00204208 MaxEl 0.00058187
<Sep20-2002> <17:05:52> 12 ErrMat 0.00094215 MaxEl -0.00024065
<Sep20-2002> <17:05:56> 13 ErrMat 0.00012531 MaxEl -0.00004200
<Sep20-2002> <17:05:56> SCF converged
<Sep20-2002> <17:06:01> 14 ErrMat 0.00002853 MaxEl -0.00000695
<Sep20-2002> <17:06:02> >>>> TOTEN
<Sep20-2002> <17:06:10> >>>> POPAN
<Sep20-2002> <17:06:10> >>>> DEBYE
<Sep20-2002> <17:06:10> >>>> AMETS
<Sep20-2002> <17:06:11> >>>> FOCKC
<Sep20-2002> <17:06:20> >>>> ENGRAD
<Sep20-2002> <17:06:33> E-test: old,new= -0.39931, -0.38710 hartree
<Sep20-2002> <17:06:33> max gradient: 0.01173838 au/angstrom,radian
<Sep20-2002> <17:06:33> max bond step: 0.00972337 angstrom
<Sep20-2002> <17:06:33> max angular step: 0.11045876 degree
<Sep20-2002> <17:06:34> >>>> SURPTS
Coordinates in Geometry Cycle 6
   Atom X Y Z (Angstrom)
   1.Cl 0.000000 0.000000 0.199064
   2.S 0.000000 0.000000 2.999064
   3.Cl -1.111229 1.924705 3.495209
   4.Cl -1.111229 -1.924705 3.495209
   5.Cl 2.222458 0.000000 3.495209
Z-matrix coordinates
   Atom i j k R (Ang) BondAngle Dihedral
   1.Cl 0 0 0 0.000000 0.000000 0.000000
   2.S 1 0 0 2.800000 0.000000 0.000000
   3.Cl 2 1 0 2.277164 102.584448 0.000000
   4.Cl 2 1 3 2.277164 102.584448 120.000000
   5.Cl 2 1 3 2.277164 102.584448 -120.000000
<Sep20-2002> <17:06:34> >>>> CORORT
<Sep20-2002> <17:06:34> >>>> FITINT
<Sep20-2002> <17:06:35> >>>> CLSMAT
<Sep20-2002> <17:06:36> >>>> ORTHON
<Sep20-2002> <17:06:36> >>>> GENPT
<Sep20-2002> <17:06:36> Acc.Num.Int.= 4.199
<Sep20-2002> <17:06:36> Block Length= 128
<Sep20-2002> <17:06:37> >>>> PTCOR
<Sep20-2002> <17:06:38> >>>> PTBAS
<Sep20-2002> <17:07:05> >>>> CYCLE
<Sep20-2002> <17:07:09> 1
<Sep20-2002> <17:07:15> 2
<Sep20-2002> <17:07:21> 3 ErrMat 1.53077651 MaxEl 0.51423214
<Sep20-2002> <17:07:26> 4 ErrMat 0.93232320 MaxEl 0.29251783
<Sep20-2002> <17:07:32> 5 ErrMat 2.22310250 MaxEl 0.79120262
<Sep20-2002> <17:07:37> 6 ErrMat 0.71406857 MaxEl 0.27869601
<Sep20-2002> <17:07:43> 7 ErrMat 0.22794237 MaxEl 0.10491896
<Sep20-2002> <17:07:48> 8 ErrMat 0.03918019 MaxEl -0.01235797
<Sep20-2002> <17:07:54> 9 ErrMat 0.01138669 MaxEl 0.00324569
<Sep20-2002> <17:07:59> 10 ErrMat 0.00282025 MaxEl 0.00096224
<Sep20-2002> <17:08:05> 11 ErrMat 0.00074072 MaxEl 0.00027850
<Sep20-2002> <17:08:11> 12 ErrMat 0.00016647 MaxEl 0.00006065
<Sep20-2002> <17:08:12> SCF converged
<Sep20-2002> <17:08:17> 13 ErrMat 0.00005394 MaxEl 0.00001651
<Sep20-2002> <17:08:18> >>>> TOTEN
<Sep20-2002> <17:08:29> >>>> POPAN
<Sep20-2002> <17:08:29> >>>> DEBYE
<Sep20-2002> <17:08:29> >>>> AMETS
<Sep20-2002> <17:08:30> >>>> FOCKC
<Sep20-2002> <17:08:41> >>>> ENGRAD
<Sep20-2002> <17:08:58> E-test: old,new= -0.38710, -0.38590 hartree
<Sep20-2002> <17:08:58> max gradient: 0.02936463 au/angstrom,radian
<Sep20-2002> <17:08:58> max bond step: 0.02090487 angstrom
<Sep20-2002> <17:08:58> max angular step: 0.33227899 degree
<Sep20-2002> <17:08:58> >>>> SURPTS
Coordinates in Geometry Cycle 7
   Atom X Y Z (Angstrom)
   1.Cl 0.000000 0.000000 0.204229
   2.S 0.000000 0.000000 3.004229
   3.Cl -1.122863 1.944856 3.491913
   4.Cl -1.122863 -1.944856 3.491913
   5.Cl 2.245726 0.000000 3.491913
Z-matrix coordinates
   Atom i j k R (Ang) BondAngle Dihedral
   1.Cl 0 0 0 0.000000 0.000000 0.000000
   2.S 1 0 0 2.800000 0.000000 0.000000
   3.Cl 2 1 0 2.298069 102.252169 0.000000
   4.Cl 2 1 3 2.298069 102.252169 120.000000
   5.Cl 2 1 3 2.298069 102.252169 -120.000000
<Sep20-2002> <17:08:59> >>>> CORORT
<Sep20-2002> <17:08:59> >>>> FITINT
<Sep20-2002> <17:09:00> >>>> CLSMAT
<Sep20-2002> <17:09:01> >>>> ORTHON
<Sep20-2002> <17:09:01> >>>> GENPT
<Sep20-2002> <17:09:01> Acc.Num.Int.= 4.325
<Sep20-2002> <17:09:01> Block Length= 127
<Sep20-2002> <17:09:02> >>>> PTCOR
<Sep20-2002> <17:09:02> >>>> PTBAS
<Sep20-2002> <17:09:28> >>>> CYCLE
<Sep20-2002> <17:09:32> 1
<Sep20-2002> <17:09:38> 2
<Sep20-2002> <17:09:43> 3 ErrMat 1.60078422 MaxEl 0.54099572
<Sep20-2002> <17:09:49> 4 ErrMat 0.97713083 MaxEl 0.31023108
<Sep20-2002> <17:09:54> 5 ErrMat 2.17289213 MaxEl 0.84251837
<Sep20-2002> <17:10:00> 6 ErrMat 0.79196761 MaxEl 0.31456146
<Sep20-2002> <17:10:06> 7 ErrMat 0.16777186 MaxEl 0.07510250
<Sep20-2002> <17:10:11> 8 ErrMat 0.07839071 MaxEl -0.02683990
<Sep20-2002> <17:10:17> 9 ErrMat 0.00881786 MaxEl -0.00228758
<Sep20-2002> <17:10:23> 10 ErrMat 0.00465108 MaxEl -0.00152932
<Sep20-2002> <17:10:28> 11 ErrMat 0.00184937 MaxEl -0.00064784
<Sep20-2002> <17:10:37> 12 ErrMat 0.00043026 MaxEl -0.00015730
<Sep20-2002> <17:10:43> 13 ErrMat 0.00011746 MaxEl -0.00003205
<Sep20-2002> <17:10:43> SCF converged
<Sep20-2002> <17:10:49> 14 ErrMat 0.00009309 MaxEl -0.00002845
<Sep20-2002> <17:10:50> >>>> TOTEN
<Sep20-2002> <17:11:02> >>>> POPAN
<Sep20-2002> <17:11:02> >>>> DEBYE
<Sep20-2002> <17:11:02> >>>> AMETS
<Sep20-2002> <17:11:02> >>>> FOCKC
<Sep20-2002> <17:11:21> >>>> ENGRAD
<Sep20-2002> <17:11:39> E-test: old,new= -0.38590, -0.38253 hartree
<Sep20-2002> <17:11:39> max gradient: 0.20960505 au/angstrom,radian
<Sep20-2002> <17:11:39> max bond step: 0.01808662 angstrom
<Sep20-2002> <17:11:39> max angular step: 0.33453550 degree
<Sep20-2002> <17:11:39> >>>> SURPTS
Coordinates in Geometry Cycle 8
   Atom X Y Z (Angstrom)
   1.Cl 0.000000 0.000000 0.198635
   2.S 0.000000 0.000000 2.998635
   3.Cl -1.112594 1.927070 3.495482
   4.Cl -1.112594 -1.927070 3.495482
   5.Cl 2.225189 0.000000 3.495482
Z-matrix coordinates
   Atom i j k R (Ang) BondAngle Dihedral
   1.Cl 0 0 0 0.000000 0.000000 0.000000
   2.S 1 0 0 2.800000 0.000000 0.000000
   3.Cl 2 1 0 2.279983 102.586705 0.000000
   4.Cl 2 1 3 2.279983 102.586705 120.000000
   5.Cl 2 1 3 2.279983 102.586705 -120.000000
<Sep20-2002> <17:11:39> >>>> CORORT
<Sep20-2002> <17:11:39> >>>> FITINT
<Sep20-2002> <17:11:41> >>>> CLSMAT
<Sep20-2002> <17:11:41> >>>> ORTHON
<Sep20-2002> <17:11:41> >>>> GENPT
<Sep20-2002> <17:11:41> Acc.Num.Int.= 4.455
<Sep20-2002> <17:11:42> Block Length= 128
<Sep20-2002> <17:11:43> >>>> PTCOR
<Sep20-2002> <17:11:43> >>>> PTBAS
<Sep20-2002> <17:12:13> >>>> CYCLE
<Sep20-2002> <17:12:17> 1
<Sep20-2002> <17:12:23> 2
<Sep20-2002> <17:12:29> 3 ErrMat 1.35684081 MaxEl 0.44701969
<Sep20-2002> <17:12:36> 4 ErrMat 0.81512534 MaxEl -0.25382192
<Sep20-2002> <17:12:42> 5 ErrMat 2.21979010 MaxEl -0.79873171
<Sep20-2002> <17:12:47> 6 ErrMat 0.65231255 MaxEl 0.24137618
<Sep20-2002> <17:12:54> 7 ErrMat 0.24877534 MaxEl 0.11343454
<Sep20-2002> <17:13:00> 8 ErrMat 0.01896216 MaxEl 0.00500179
<Sep20-2002> <17:13:06> 9 ErrMat 0.01318506 MaxEl 0.00386715
<Sep20-2002> <17:13:12> 10 ErrMat 0.00218228 MaxEl 0.00065017
<Sep20-2002> <17:13:18> 11 ErrMat 0.00040978 MaxEl -0.00016375
<Sep20-2002> <17:13:24> 12 ErrMat 0.00008264 MaxEl -0.00002988
<Sep20-2002> <17:13:24> SCF converged
<Sep20-2002> <17:13:30> 13 ErrMat 0.00002304 MaxEl -0.00000609
<Sep20-2002> <17:13:31> >>>> TOTEN
<Sep20-2002> <17:13:43> >>>> POPAN
<Sep20-2002> <17:13:43> >>>> DEBYE
<Sep20-2002> <17:13:43> >>>> AMETS
<Sep20-2002> <17:13:43> >>>> FOCKC
<Sep20-2002> <17:13:59> >>>> ENGRAD
<Sep20-2002> <17:14:22> E-test: old,new= -0.38253, -0.38551 hartree
<Sep20-2002> <17:14:22> max gradient: 0.02816965 au/angstrom,radian
<Sep20-2002> <17:14:22> max bond step: 0.00216330 angstrom
<Sep20-2002> <17:14:22> max angular step: 0.03709783 degree
<Sep20-2002> <17:14:22> >>>> SURPTS
Coordinates in Geometry Cycle 9
   Atom X Y Z (Angstrom)
   1.Cl 0.000000 0.000000 0.199228
   2.S 0.000000 0.000000 2.999228
   3.Cl -1.113811 1.929177 3.495104
   4.Cl -1.113811 -1.929177 3.495104
   5.Cl 2.227621 0.000000 3.495104
Z-matrix coordinates
   Atom i j k R (Ang) BondAngle Dihedral
   1.Cl 0 0 0 0.000000 0.000000 0.000000
   2.S 1 0 0 2.800000 0.000000 0.000000
   3.Cl 2 1 0 2.282146 102.549607 0.000000
   4.Cl 2 1 3 2.282146 102.549607 120.000000
   5.Cl 2 1 3 2.282146 102.549607 -120.000000
<Sep20-2002> <17:14:22> >>>> CORORT
<Sep20-2002> <17:14:22> >>>> FITINT
<Sep20-2002> <17:14:24> >>>> CLSMAT
<Sep20-2002> <17:14:24> >>>> ORTHON
<Sep20-2002> <17:14:24> >>>> GENPT
<Sep20-2002> <17:14:24> Acc.Num.Int.= 4.589
<Sep20-2002> <17:14:25> Block Length= 128
<Sep20-2002> <17:14:26> >>>> PTCOR
<Sep20-2002> <17:14:26> >>>> PTBAS
<Sep20-2002> <17:15:05> >>>> CYCLE
<Sep20-2002> <17:15:09> 1
<Sep20-2002> <17:15:16> 2
<Sep20-2002> <17:15:23> 3 ErrMat 1.49371674 MaxEl 0.50025008
<Sep20-2002> <17:15:30> 4 ErrMat 0.90742756 MaxEl 0.28324341
<Sep20-2002> <17:15:37> 5 ErrMat 2.22520550 MaxEl 0.78803189
<Sep20-2002> <17:15:43> 6 ErrMat 0.71562540 MaxEl 0.27953722
<Sep20-2002> <17:15:51> 7 ErrMat 0.22469553 MaxEl 0.10268683
<Sep20-2002> <17:15:58> 8 ErrMat 0.03406392 MaxEl -0.01052056
<Sep20-2002> <17:16:07> 9 ErrMat 0.01235343 MaxEl 0.00372803
<Sep20-2002> <17:16:15> 10 ErrMat 0.00312208 MaxEl 0.00107857
<Sep20-2002> <17:16:22> 11 ErrMat 0.00084064 MaxEl 0.00030904
<Sep20-2002> <17:16:29> 12 ErrMat 0.00017715 MaxEl 0.00006133
<Sep20-2002> <17:16:36> 13 ErrMat 0.00004857 MaxEl 0.00001309
<Sep20-2002> <17:16:36> SCF converged
<Sep20-2002> <17:16:43> 14 ErrMat 0.00000246 MaxEl -0.00000082
<Sep20-2002> <17:16:45> >>>> TOTEN
<Sep20-2002> <17:16:59> >>>> POPAN
<Sep20-2002> <17:16:59> >>>> DEBYE
<Sep20-2002> <17:16:59> >>>> AMETS
<Sep20-2002> <17:16:59> >>>> FOCKC
<Sep20-2002> <17:17:15> >>>> ENGRAD
<Sep20-2002> <17:17:37> E-test: old,new= -0.38551, -0.38517 hartree
<Sep20-2002> <17:17:37> max gradient: 0.02340739 au/angstrom,radian
<Sep20-2002> <17:17:37> max bond step: 0.00648406 angstrom
<Sep20-2002> <17:17:37> max angular step: 0.11521768 degree
<Sep20-2002> <17:17:37> >>>> SURPTS
Coordinates in Geometry Cycle 10
   Atom X Y Z (Angstrom)
   1.Cl 0.000000 0.000000 0.201111
   2.S 0.000000 0.000000 3.001111
   3.Cl -1.117473 1.935520 3.493902
   4.Cl -1.117473 -1.935520 3.493902
   5.Cl 2.234946 0.000000 3.493902
Z-matrix coordinates
   Atom i j k R (Ang) BondAngle Dihedral
   1.Cl 0 0 0 0.000000 0.000000 0.000000
   2.S 1 0 0 2.800000 0.000000 0.000000
   3.Cl 2 1 0 2.288630 102.434389 0.000000
   4.Cl 2 1 3 2.288630 102.434389 120.000000
   5.Cl 2 1 3 2.288630 102.434389 -120.000000
<Sep20-2002> <17:17:38> >>>> CORORT
<Sep20-2002> <17:17:38> >>>> FITINT
<Sep20-2002> <17:17:39> >>>> CLSMAT
<Sep20-2002> <17:17:40> >>>> ORTHON
<Sep20-2002> <17:17:40> >>>> GENPT
<Sep20-2002> <17:17:40> Acc.Num.Int.= 4.726
<Sep20-2002> <17:17:40> Block Length= 128
<Sep20-2002> <17:17:42> >>>> PTCOR
<Sep20-2002> <17:17:42> >>>> PTBAS
<Sep20-2002> <17:18:14> >>>> CYCLE
<Sep20-2002> <17:18:19> 1
<Sep20-2002> <17:18:25> 2
<Sep20-2002> <17:18:32> 3 ErrMat 1.51077116 MaxEl 0.50684929
<Sep20-2002> <17:18:39> 4 ErrMat 0.91839730 MaxEl 0.28753867
<Sep20-2002> <17:18:46> 5 ErrMat 2.21081259 MaxEl 0.80508641
<Sep20-2002> <17:18:53> 6 ErrMat 0.73771537 MaxEl 0.29100921
<Sep20-2002> <17:19:00> 7 ErrMat 0.20875018 MaxEl 0.09493426
<Sep20-2002> <17:19:06> 8 ErrMat 0.04264526 MaxEl -0.01383303
<Sep20-2002> <17:19:13> 9 ErrMat 0.01019815 MaxEl 0.00294335
<Sep20-2002> <17:19:20> 10 ErrMat 0.00272702 MaxEl 0.00093867
<Sep20-2002> <17:19:27> 11 ErrMat 0.00081968 MaxEl 0.00031996
<Sep20-2002> <17:19:34> 12 ErrMat 0.00024171 MaxEl 0.00008731
<Sep20-2002> <17:19:41> 13 ErrMat 0.00006189 MaxEl 0.00002038
<Sep20-2002> <17:19:47> 14 ErrMat 0.00000825 MaxEl 0.00000287
<Sep20-2002> <17:19:48> SCF converged
<Sep20-2002> <17:19:54> 15 ErrMat 0.00000068 MaxEl 0.00000021
<Sep20-2002> <17:19:55> >>>> TOTEN
<Sep20-2002> <17:20:09> >>>> POPAN
<Sep20-2002> <17:20:09> >>>> DEBYE
<Sep20-2002> <17:20:09> >>>> AMETS
<Sep20-2002> <17:20:09> >>>> FOCKC
<Sep20-2002> <17:20:24> >>>> ENGRAD
<Sep20-2002> <17:20:46> E-test: old,new= -0.38517, -0.38410 hartree
<Sep20-2002> <17:20:46> max gradient: 0.01905986 au/angstrom,radian
<Sep20-2002> <17:20:46> max bond step: 0.01889360 angstrom
<Sep20-2002> <17:20:46> max angular step: 0.60874431 degree
<Sep20-2002> <17:20:47> >>>> SURPTS
Coordinates in Geometry Cycle 11
   Atom X Y Z (Angstrom)
   1.Cl 0.000000 0.000000 0.213260
   2.S 0.000000 0.000000 3.013260
   3.Cl -1.129274 1.955960 3.486150
   4.Cl -1.129274 -1.955960 3.486150
   5.Cl 2.258548 0.000000 3.486150
Z-matrix coordinates
   Atom i j k R (Ang) BondAngle Dihedral
   1.Cl 0 0 0 0.000000 0.000000 0.000000
   2.S 1 0 0 2.800000 0.000000 0.000000
   3.Cl 2 1 0 2.307524 101.825645 0.000000
   4.Cl 2 1 3 2.307524 101.825645 120.000000
   5.Cl 2 1 3 2.307524 101.825645 -120.000000
<Sep20-2002> <17:20:47> >>>> CORORT
<Sep20-2002> <17:20:47> >>>> FITINT
<Sep20-2002> <17:20:48> >>>> CLSMAT
<Sep20-2002> <17:20:49> >>>> ORTHON
<Sep20-2002> <17:20:49> >>>> GENPT
<Sep20-2002> <17:20:49> Acc.Num.Int.= 4.868
<Sep20-2002> <17:20:50> Block Length= 128
<Sep20-2002> <17:20:51> >>>> PTCOR
<Sep20-2002> <17:20:51> >>>> PTBAS
<Sep20-2002> <17:21:24> >>>> CYCLE
<Sep20-2002> <17:21:29> 1
<Sep20-2002> <17:21:36> 2
<Sep20-2002> <17:21:43> 3 ErrMat 1.55851460 MaxEl 0.52522170
<Sep20-2002> <17:21:51> 4 ErrMat 0.94892302 MaxEl 0.29965745
<Sep20-2002> <17:21:58> 5 ErrMat 2.16888702 MaxEl 0.84313077
<Sep20-2002> <17:22:08> 6 ErrMat 0.80343393 MaxEl 0.32040340
<Sep20-2002> <17:22:15> 7 ErrMat 0.16478198 MaxEl 0.07167391
<Sep20-2002> <17:22:25> 8 ErrMat 0.07446225 MaxEl -0.02548331
<Sep20-2002> <17:22:32> 9 ErrMat 0.00776835 MaxEl -0.00218373
<Sep20-2002> <17:22:41> 10 ErrMat 0.00414045 MaxEl -0.00137561
<Sep20-2002> <17:22:49> 11 ErrMat 0.00198449 MaxEl -0.00068822
<Sep20-2002> <17:22:57> 12 ErrMat 0.00053156 MaxEl -0.00019531
<Sep20-2002> <17:23:05> 13 ErrMat 0.00006506 MaxEl -0.00002115
<Sep20-2002> <17:23:13> 14 ErrMat 0.00002497 MaxEl -0.00001024
<Sep20-2002> <17:23:14> SCF converged
<Sep20-2002> <17:23:21> 15 ErrMat 0.00000233 MaxEl -0.00000066
<Sep20-2002> <17:23:22> >>>> TOTEN
<Sep20-2002> <17:23:38> >>>> POPAN
<Sep20-2002> <17:23:39> >>>> DEBYE
<Sep20-2002> <17:23:39> >>>> AMETS
<Sep20-2002> <17:23:39> >>>> FOCKC
<Sep20-2002> <17:23:55> >>>> ENGRAD
<Sep20-2002> <17:24:21> E-test: old,new= -0.38410, -0.38072 hartree
<Sep20-2002> <17:24:21> max gradient: 0.03170598 au/angstrom,radian
<Sep20-2002> <17:24:21> max bond step: 0.04578838 angstrom
<Sep20-2002> <17:24:21> max angular step: 1.57595168 degree
<Sep20-2002> <17:24:21> >>>> SURPTS
Coordinates in Geometry Cycle 12
   Atom X Y Z (Angstrom)
   1.Cl 0.000000 0.000000 0.246314
   2.S 0.000000 0.000000 3.046314
   3.Cl -1.157879 2.005504 3.465058
   4.Cl -1.157879 -2.005504 3.465058
   5.Cl 2.315757 0.000000 3.465058
Z-matrix coordinates
   Atom i j k R (Ang) BondAngle Dihedral
   1.Cl 0 0 0 0.000000 0.000000 0.000000
   2.S 1 0 0 2.800000 0.000000 0.000000
   3.Cl 2 1 0 2.353312 100.249693 0.000000
   4.Cl 2 1 3 2.353312 100.249693 120.000000
   5.Cl 2 1 3 2.353312 100.249693 -120.000000
<Sep20-2002> <17:24:21> >>>> CORORT
<Sep20-2002> <17:24:21> >>>> FITINT
<Sep20-2002> <17:24:23> >>>> CLSMAT
<Sep20-2002> <17:24:23> >>>> ORTHON
<Sep20-2002> <17:24:23> >>>> GENPT
<Sep20-2002> <17:24:23> Acc.Num.Int.= 5.000
<Sep20-2002> <17:24:24> Block Length= 128
<Sep20-2002> <17:24:26> >>>> PTCOR
<Sep20-2002> <17:24:26> >>>> PTBAS
<Sep20-2002> <17:25:05> >>>> CYCLE
<Sep20-2002> <17:25:11> 1
<Sep20-2002> <17:25:19> 2
<Sep20-2002> <17:25:27> 3 ErrMat 1.64074766 MaxEl 0.55674369
<Sep20-2002> <17:25:37> 4 ErrMat 1.00081480 MaxEl 0.32052533
<Sep20-2002> <17:25:47> 5 ErrMat 2.12300325 MaxEl 0.89619986
<Sep20-2002> <17:25:55> 6 ErrMat 0.92605373 MaxEl 0.36771970
<Sep20-2002> <17:26:06> 7 ErrMat 0.12252471 MaxEl 0.03832138
<Sep20-2002> <17:26:14> 8 ErrMat 0.14482656 MaxEl -0.05014346
<Sep20-2002> <17:26:22> 9 ErrMat 0.04693816 MaxEl -0.01803747
<Sep20-2002> <17:26:30> 10 ErrMat 0.02963559 MaxEl -0.01132981
<Sep20-2002> <17:26:37> 11 ErrMat 0.00686181 MaxEl -0.00263151
<Sep20-2002> <17:26:45> 12 ErrMat 0.00093158 MaxEl -0.00039389
<Sep20-2002> <17:26:53> 13 ErrMat 0.00012827 MaxEl 0.00003147
<Sep20-2002> <17:27:01> 14 ErrMat 0.00003062 MaxEl -0.00000927
<Sep20-2002> <17:27:01> SCF converged
<Sep20-2002> <17:27:09> 15 ErrMat 0.00000512 MaxEl 0.00000153
<Sep20-2002> <17:27:10> >>>> TOTEN
<Sep20-2002> <17:27:25> >>>> POPAN
<Sep20-2002> <17:27:25> >>>> DEBYE
<Sep20-2002> <17:27:25> >>>> AMETS
<Sep20-2002> <17:27:25> >>>> FOCKC
<Sep20-2002> <17:27:43> >>>> ENGRAD
<Sep20-2002> <17:28:07> E-test: old,new= -0.38072, -0.37193 hartree
<Sep20-2002> <17:28:07> max gradient: 0.14337568 au/angstrom,radian
<Sep20-2002> <17:28:07> max bond step: 0.03911413 angstrom
<Sep20-2002> <17:28:07> max angular step: 0.89882128 degree
<Sep20-2002> <17:28:08> >>>> SURPTS
Coordinates in Geometry Cycle 13
   Atom X Y Z (Angstrom)
   1.Cl 0.000000 0.000000 0.228786
   2.S 0.000000 0.000000 3.028786
   3.Cl -1.135264 1.966334 3.476243
   4.Cl -1.135264 -1.966334 3.476243
   5.Cl 2.270527 0.000000 3.476243
Z-matrix coordinates
   Atom i j k R (Ang) BondAngle Dihedral
   1.Cl 0 0 0 0.000000 0.000000 0.000000
   2.S 1 0 0 2.800000 0.000000 0.000000
   3.Cl 2 1 0 2.314198 101.148514 0.000000
   4.Cl 2 1 3 2.314198 101.148514 120.000000
   5.Cl 2 1 3 2.314198 101.148514 -120.000000
<Sep20-2002> <17:28:08> >>>> CORORT
<Sep20-2002> <17:28:08> >>>> FITINT
<Sep20-2002> <17:28:09> >>>> CLSMAT
<Sep20-2002> <17:28:10> >>>> ORTHON
<Sep20-2002> <17:28:10> >>>> GENPT
<Sep20-2002> <17:28:10> Acc.Num.Int.= 5.000
<Sep20-2002> <17:28:11> Block Length= 128
<Sep20-2002> <17:28:12> >>>> PTCOR
<Sep20-2002> <17:28:12> >>>> PTBAS
<Sep20-2002> <17:28:47> >>>> CYCLE
<Sep20-2002> <17:28:52> 1

*********************************************************************************
Received on 2002-09-20 19:27:57