*****************************************************
*****************************************************
 
 
  welcome!!!  this is DeFT 2.2
 
 
      written by:

              Alain St-Amant
              Sor Koon Goh
              Roger T. Gallant
 
              Department of Chemistry
              University of Ottawa
              10 Marie Curie
              Ottawa, Ontario
              K1N 6N5
 
              st-amant@theory.chem.uottawa.ca
 
*****************************************************
*****************************************************


# carbon atom                                                                  
#                                                                              
# levelshifting option invoked                                                 
#                                                                              
# convergence critertion relaxed since density converges very slowly for an    
# open-shelled system (total energy converges much more rapidly)               
#                                                                              

 input in zmatrix form and angstroms

 the multiplicity of the system is   3

 the levelshift parameter is set to      2.000 electron volts 

 the scf convergence criterion is set at   .2000000E-05



 number of orbital basis functions                =   19
 number of charge density fitting functions       =   44

 z-matrix :

     c                                                        0   0   0

 cartesian coordinates (with basis sets):

 c         .0000000    .0000000    .0000000      a-carbon (4,4;4,4)            
                                                 o-carbon (7111/411/1)         


 distance matrix in angstroms : 

                1 c   

     1 c       .000000



 total number of grid points =      6548

 cycle #   1, energy =        -37.438009263     |delta E|      =   .3743801E+02
                                                max |delta P|  =   .1082120E+01

 cycle #   2, energy =        -37.372048068     |delta E|      =   .6596119E-01
                                                max |delta P|  =   .3076159E+00

 cycle #   3, energy =        -37.436477793     |delta E|      =   .6442972E-01
                                                max |delta P|  =   .1604001E+00

 cycle #   4, energy =        -37.497990202     |delta E|      =   .6151241E-01
                                                max |delta P|  =   .1256964E+00

 cycle #   5, energy =        -37.459014940     |delta E|      =   .3897526E-01
                                                max |delta P|  =   .2884945E-01

 cycle #   6, energy =        -37.467010830     |delta E|      =   .7995891E-02
                                                max |delta P|  =   .3575941E-02

 cycle #   7, energy =        -37.467058559     |delta E|      =   .4772884E-04
                                                max |delta P|  =   .1376854E-02

 cycle #   8, energy =        -37.467147081     |delta E|      =   .8852144E-04
                                                max |delta P|  =   .1941831E-04

 cycle #   9, energy =        -37.467153104     |delta E|      =   .6023076E-05
                                                max |delta P|  =   .1643514E-04

 cycle #  10, energy =        -37.467150484     |delta E|      =   .2619473E-05
                                                max |delta P|  =   .2547144E-05

 cycle #  11, energy =        -37.467150622     |delta E|      =   .1375747E-06
                                                max |delta P|  =   .2459258E-05

 cycle #  12, energy =        -37.467150615     |delta E|      =   .6937796E-08
                                                max |delta P|  =   .1704971E-05

 scf converged!!! :-) :-) :-) 

 total number of grid points =      6548

 - xc terms numerically integrated
 - gradient corrections perturbatively added (if requested)

           gives :         total energy =        -37.467150619



 distance matrix in angstroms : 

                1 c   

     1 c       .000000




 mulliken population analysis :

      atom #    1       charge =    .0000


 mayer bond order analysis :



 mayer valence indices :

      atom #    1       valence =   2.0038





 dipole moment :                 atomic units               debyes

                      x-axis :      .000000                 .000000
                      y-axis :      .000000                 .000000
                      z-axis :      .000000                 .000000

                      total  :      .000000                 .000000

STOP normal
