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  welcome!!!  this is DeFT
 
 
      written by:

              Alain St-Amant
              Department of Chemistry
              University of Ottawa
              10 Marie Curie
              Ottawa, Ontario
              K1N 6N5
 
              (613) 564-2234
 
              st-amant@theory.chem.uottawa.ca
 
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 hydrogen atom                                                                  



 input in zmatrix form and angstroms

 using becke exchange/perdew correlation functional 

 the multiplicity of the system is   2




 number of orbital basis functions                =    5
 number of charge density fitting functions       =   13
 number of exchange/correlation fitting functions =   13

 cartesian coordinates (with basis sets):

 h         .0000000    .0000000    .0000000      a-hydrogen (3,1;3,1)          
                                                 o-hydrogen (41/1*)            


 distance matrix in angstroms : 

                1 h   

     1 h       .000000



 cycle #    1, energy =      .0000000000      |delta E|      =   .0000000E+00
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =     -.4408828895      |delta E|      =   .4408829E+00
                                              max |delta P|  =   .5772854E+00
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =     -.4234397080      |delta E|      =   .1744318E-01
                                              max |delta P|  =   .9400295E-03
                                              diis (error)   =   .3129024E-06

 cycle #    4, energy =     -.5020447041      |delta E|      =   .7860500E-01
                                              max |delta P|  =   .2724765E-02
                                              diis (error)   =   .1711360E-06

 cycle #    5, energy =     -.5020449553      |delta E|      =   .2512610E-06
                                              max |delta P|  =   .1084392E-03
                                              diis (error)   =   .9749234E-09

 cycle #    6, energy =     -.5020298204      |delta E|      =   .1513496E-04
                                              max |delta P|  =   .3918142E-02
                                              diis (error)   =   .9647595E-08

 cycle #    7, energy =     -.5020471377      |delta E|      =   .1731735E-04
                                              max |delta P|  =   .5145854E-02
                                              diis (error)   =   .5416757E-05

 cycle #    8, energy =     -.5020031248      |delta E|      =   .4401292E-04
                                              max |delta P|  =   .8949312E-02
                                              diis (error)   =   .7331264E-06

 cycle #    9, energy =     -.5020445455      |delta E|      =   .4142067E-04
                                              max |delta P|  =   .7546739E-02
                                              diis (error)   =   .2201053E-04

 cycle #   10, energy =     -.5020445756      |delta E|      =   .3010161E-07
                                              max |delta P|  =   .1249254E-04
                                              diis (error)   =   .9639071E-10

 cycle #   11, energy =     -.5020399765      |delta E|      =   .4599118E-05
                                              max |delta P|  =   .1522382E-02
                                              diis (error)   =   .4403819E-11

 cycle #   12, energy =     -.5020462654      |delta E|      =   .6288972E-05
                                              max |delta P|  =   .2336552E-02
                                              diis (error)   =   .8902770E-06

 cycle #   13, energy =     -.5020446393      |delta E|      =   .1626124E-05
                                              max |delta P|  =   .7875467E-03
                                              diis (error)   =   .2507750E-06

 cycle #   14, energy =     -.5020445820      |delta E|      =   .5735694E-07
                                              max |delta P|  =   .2397186E-04
                                              diis (error)   =   .2059877E-09

 cycle #   15, energy =     -.5020445834      |delta E|      =   .1463397E-08
                                              max |delta P|  =   .6092094E-06
                                              diis (error)   =   .2116191E-12

 cycle #   16, energy =     -.5020440238      |delta E|      =   .5596020E-06
                                              max |delta P|  =   .2244986E-03
                                              diis (error)   =   .6986226E-14

 cycle #   17, energy =     -.5020446320      |delta E|      =   .6082138E-06
                                              max |delta P|  =   .2448071E-03
                                              diis (error)   =   .1927096E-07

 cycle #   18, energy =     -.5020445898      |delta E|      =   .4222006E-07
                                              max |delta P|  =   .1764617E-04
                                              diis (error)   =   .1553797E-09

 cycle #   19, energy =     -.5020445839      |delta E|      =   .5881068E-08
                                              max |delta P|  =   .2449714E-05
                                              diis (error)   =   .2438311E-11

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

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

           gives :         total energy =        -.4982453910



 distance matrix in angstroms : 

                1 h   

     1 h       .000000


 number of points used to fit esp =    689

 the esp fitted charge on atom #   1 =   .00000


 dipole moment from point charges =     .0000 debyes


 kohn-sham orbitals : 

 spin alpha orbital #    1,  eigenvalue =     -7.52433 eV,  occupancy = 1.0000
 spin alpha orbital #    2,  eigenvalue =     16.72299 eV,  occupancy =  .0000
 spin alpha orbital #    3,  eigenvalue =     32.39644 eV,  occupancy =  .0000
 spin alpha orbital #    4,  eigenvalue =     32.39644 eV,  occupancy =  .0000
 spin alpha orbital #    5,  eigenvalue =     32.39644 eV,  occupancy =  .0000
 spin alpha orbital #    6,  eigenvalue =       .00000 eV,  occupancy =  .0000

 spin beta orbital #     1,  eigenvalue =       .00000 eV,  occupancy =  .0000
 spin beta orbital #     2,  eigenvalue =       .00000 eV,  occupancy =  .0000
 spin beta orbital #     3,  eigenvalue =       .00000 eV,  occupancy =  .0000
 spin beta orbital #     4,  eigenvalue =       .00000 eV,  occupancy =  .0000
 spin beta orbital #     5,  eigenvalue =       .00000 eV,  occupancy =  .0000




 dipole moment :                 atomic units               debyes

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

                      total  :      .000000                 .000000

