---------------------------------------------------------------

 T   O   N   T   O

 A free object-based system for computational chemistry

 Version 0.0

 For conditions of use, on-line documentation, and contributor
 and developer information see :-

 www.theochem.uwa.edu.au/tonto/

 Dylan Jayatilaka
 Daniel Grimwood
---------------------------------------------------------------

Timer started at 06/09/2002 15:06:52.

keyword found --> name=

keyword found --> multiplicity=

keyword found --> output_style_options=

keyword found --> atoms=

keyword found --> basis_sets=

keyword found --> scfdata=

keyword found --> put

Molecule information:

Name                   =               h
Charge                 =        0
Multiplicity           =        2
Applied E Field        =         0.00000         0.00000         0.00000
Applied B Field        =         0.00000         0.00000         0.00000
B field Gauge origin   =         0.00000         0.00000         0.00000

Molecule atom information:

Chemical Formula       =               H
No of atoms            =        1
No of electrons        =        1
No of alpha electrons  =        1
No of beta  electrons  =        0

Atom list information:
-------------------------------------------------------------------------------------------
        #       ID        Z               x               y               z           Basis
-------------------------------------------------------------------------------------------
        1        H        1         0.00000         0.00000         0.00000           H-DZP
-------------------------------------------------------------------------------------------

Molecule atom basis set information:

No. of basis sets      =        1
No. of shells          =        3
No. of shell pairs     =        6
No. of basis functions =        5
No. of primitives      =        7

Basis set :            H-DZP

No. of shells          =        3
No. of basis functions =        5
No. of primitives      =        7

-----------------------------------------------------------
     Type       Fn     Prim        Exponent     Contraction
-----------------------------------------------------------
        s        1        1        19.24060         0.00991
                          2         2.89920         0.06979
                          3         0.65340         0.24670
        s        2        4         0.17760         1.29233
        p        3        5         1.00000         0.17678
-----------------------------------------------------------


keyword found --> scf

***************
SCF calculation
***************

SCF kind                    =              uhf
Direct                      =                T
Integral cutoff             =      0.10000E-11
ZORA (1 electron) terms     =                F

Initial guess options:

Initial density             =             core
Initial MO's                =

Initial guess energies:

Nuclear Energy              =          0.00000
SCF Energy                  =         -0.49764
Kinetic Energy              =          0.52003

SCF termination criteria:

Convergence                 =          0.00001
Gradient/DIIS convergence   =          0.00100
Minimum iterations          =                1
Maximum iterations          =              100

Convergence acceleration options:

Using Rough Convergence     =                F
Using level shift           =                T
Level shift                 =          0.30000
Level shift  quits at       =                3
Using density damping       =                T
Damping factor              =          0.50000
Damping quits at            =                3
Using MO gradient update    =                F
Using DIIS                  =                F
Using Fock DIIS?            =                F
Using MO DIIS?              =                F

---------------------------------------------------------
     Iter          Energy      difference   Gradient/DIIS
---------------------------------------------------------
        0        -0.49764        -0.49764         0.00000 *Gradient has converged
                                                          *Damping on
                                                          *Levelshift on
        1        -0.49124         0.00640         0.00250
        2        -0.48693         0.00431         0.00414
        3        -0.48376         0.00317         0.00522 *Damping off
                                                          *Levelshift off
        4        -0.49651        -0.01275         0.00165
        5        -0.49753        -0.00102         0.00052
        6        -0.49763        -0.00010         0.00016
        7        -0.49764        -0.00001         0.00005
        8        -0.49764         0.00000         0.00002
---------------------------------------------------------
* * * SCF has converged * * *
---------------------------------------------------------
SCF Energy                  =         -0.49764
Kinetic Energy              =          0.52046
---------------------------------------------------------

Time taken for job "h" is 363 milliseconds.
CPU time taken for job "h" is 0.150 CPU seconds.