*****************************************************
*****************************************************
 
 
  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
 
*****************************************************
*****************************************************


# fluorine 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   2

 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 :

     f                                                        0   0   0

 cartesian coordinates (with basis sets):

 f         .0000000    .0000000    .0000000      a-fluorine (4,4;4,4)          
                                                 o-fluorine (7111/411/1)       


 distance matrix in angstroms : 

                1 f   

     1 f       .000000



 total number of grid points =      6548

 cycle #   1, energy =       -103.688993057     |delta E|      =   .1036890E+03
                                                max |delta P|  =   .1190771E+01

 cycle #   2, energy =       -100.187750147     |delta E|      =   .3501243E+01
                                                max |delta P|  =   .1059270E+00

 cycle #   3, energy =        -99.852708561     |delta E|      =   .3350416E+00
                                                max |delta P|  =   .4718175E-01

 cycle #   4, energy =       -100.527095941     |delta E|      =   .6743874E+00
                                                max |delta P|  =   .4318317E+00

 cycle #   5, energy =        -99.768917295     |delta E|      =   .7581786E+00
                                                max |delta P|  =   .4366009E+00

 cycle #   6, energy =        -99.688119292     |delta E|      =   .8079800E-01
                                                max |delta P|  =   .2407849E+00

 cycle #   7, energy =        -99.114503148     |delta E|      =   .5736161E+00
                                                max |delta P|  =   .2054667E-01

 cycle #   8, energy =        -99.103644626     |delta E|      =   .1085852E-01
                                                max |delta P|  =   .1368176E-02

 cycle #   9, energy =        -99.104696137     |delta E|      =   .1051511E-02
                                                max |delta P|  =   .1374518E-03

 cycle #  10, energy =        -99.104791988     |delta E|      =   .9585093E-04
                                                max |delta P|  =   .1156994E-04

 cycle #  11, energy =        -99.104788393     |delta E|      =   .3594802E-05
                                                max |delta P|  =   .4293145E-05

 cycle #  12, energy =        -99.104788619     |delta E|      =   .2259588E-06
                                                max |delta P|  =   .2016656E-05

 cycle #  13, energy =        -99.104788696     |delta E|      =   .7711547E-07
                                                max |delta P|  =   .2416913E-05

 cycle #  14, energy =        -99.104788710     |delta E|      =   .1425025E-07
                                                max |delta P|  =   .3269217E-05

 cycle #  15, energy =        -99.104788717     |delta E|      =   .6727319E-08
                                                max |delta P|  =   .4960117E-04

 cycle #  16, energy =        -99.104789022     |delta E|      =   .3052205E-06
                                                max |delta P|  =   .9539155E-03

 cycle #  17, energy =        -99.104788700     |delta E|      =   .3224054E-06
                                                max |delta P|  =   .2428695E-06

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

 total number of grid points =      6548

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

           gives :         total energy =        -99.104788704



 distance matrix in angstroms : 

                1 f   

     1 f       .000000




 mulliken population analysis :

      atom #    1       charge =    .0000


 mayer bond order analysis :



 mayer valence indices :

      atom #    1       valence =   1.0022





 dipole moment :                 atomic units               debyes

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

                      total  :      .000000                 .000000

STOP normal
