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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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 water (calculation in a reaction field generated by a FDPB calculation)        



 input in zmatrix form and angstroms

 using becke exchange/perdew correlation functional 

 the positions of the point charges are given in bohr 




 number of orbital basis functions                =   29
 number of charge density fitting functions       =   70
 number of exchange/correlation fitting functions =   70

 cartesian coordinates (with basis sets):

 o         .0000000    .0000000    .0000000      a-oxygen (4,4;4,4)            
                                                 o-oxygen (7111/411/1*)        

 h         .9569997    .0000000    .0000000      a-hydrogen (3,1;3,1)          
                                                 o-hydrogen (41/1*)            

 h        -.2396136    .9265170    .0000000      a-hydrogen (3,1;3,1)          
                                                 o-hydrogen (41/1*)            


 distance matrix in angstroms : 

                1 o        2 h        3 h   

     1 o       .000000    .957000    .957000
     2 h       .957000    .000000   1.513379
     3 h       .957000   1.513379    .000000



 cycle #    1, energy =     9.3203633135      |delta E|      =   .9320363E+01
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -98.2071483486      |delta E|      =   .1075275E+03
                                              max |delta P|  =   .1437847E+01
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -83.7147179484      |delta E|      =   .1449243E+02
                                              max |delta P|  =   .4081023E+00
                                              diis (error)   =   .1165840E+01

 cycle #    4, energy =   -77.9407561738      |delta E|      =   .5773962E+01
                                              max |delta P|  =   .3231164E+00
                                              diis (error)   =   .8382697E+00

 cycle #    5, energy =   -76.1909673101      |delta E|      =   .1749789E+01
                                              max |delta P|  =   .2657922E+00
                                              diis (error)   =   .4644713E+00

 cycle #    6, energy =   -75.7717800443      |delta E|      =   .4191873E+00
                                              max |delta P|  =   .1591055E+00
                                              diis (error)   =   .1642131E+00

 cycle #    7, energy =   -75.7232580983      |delta E|      =   .4852195E-01
                                              max |delta P|  =   .7794138E-01
                                              diis (error)   =   .4170616E-01

 cycle #    8, energy =   -75.7896147113      |delta E|      =   .6635661E-01
                                              max |delta P|  =   .4483348E-01
                                              diis (error)   =   .1012366E-01

 cycle #    9, energy =   -75.8916479156      |delta E|      =   .1020332E+00
                                              max |delta P|  =   .2829314E-01
                                              diis (error)   =   .3103518E-02

 cycle #   10, energy =   -75.9979242968      |delta E|      =   .1062764E+00
                                              max |delta P|  =   .1830167E-01
                                              diis (error)   =   .1333619E-02

 cycle #   11, energy =   -76.4686634862      |delta E|      =   .4707392E+00
                                              max |delta P|  =   .1339013E-01
                                              diis (error)   =   .6929576E-03

 cycle #   12, energy =   -76.4823028817      |delta E|      =   .1363940E-01
                                              max |delta P|  =   .3266408E-01
                                              diis (error)   =   .6145195E-02

 cycle #   13, energy =   -76.4723039844      |delta E|      =   .9998897E-02
                                              max |delta P|  =   .1330807E-02
                                              diis (error)   =   .9906029E-05

 cycle #   14, energy =   -76.4722779064      |delta E|      =   .2607795E-04
                                              max |delta P|  =   .4708402E-03
                                              diis (error)   =   .6103966E-04

 cycle #   15, energy =   -76.4722701517      |delta E|      =   .7754764E-05
                                              max |delta P|  =   .1958406E-03
                                              diis (error)   =   .9822113E-04

 cycle #   16, energy =   -76.4722524529      |delta E|      =   .1769874E-04
                                              max |delta P|  =   .8616261E-03
                                              diis (error)   =   .1098458E-03

 cycle #   17, energy =   -76.4722697209      |delta E|      =   .1726794E-04
                                              max |delta P|  =   .2986753E-03
                                              diis (error)   =   .1261877E-03

 cycle #   18, energy =   -76.4723260999      |delta E|      =   .5637900E-04
                                              max |delta P|  =   .3050052E-02
                                              diis (error)   =   .1039256E-03

 cycle #   19, energy =   -76.4723303102      |delta E|      =   .4210369E-05
                                              max |delta P|  =   .5370013E-03
                                              diis (error)   =   .2647851E-05

 cycle #   20, energy =   -76.4723316932      |delta E|      =   .1382930E-05
                                              max |delta P|  =   .3015899E-03
                                              diis (error)   =   .5080727E-05

 cycle #   21, energy =   -76.4723316381      |delta E|      =   .5505619E-07
                                              max |delta P|  =   .9154741E-04
                                              diis (error)   =   .8427666E-07

 cycle #   22, energy =   -76.4723316313      |delta E|      =   .6810538E-08
                                              max |delta P|  =   .3178020E-04
                                              diis (error)   =   .4029406E-07

 cycle #   23, energy =   -76.4723316958      |delta E|      =   .6454360E-07
                                              max |delta P|  =   .6883830E-05
                                              diis (error)   =   .2332702E-08

 cycle #   24, energy =   -76.4723316976      |delta E|      =   .1792756E-08
                                              max |delta P|  =   .1653777E-06
                                              diis (error)   =   .2583038E-12

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

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

           gives :         total energy =      -76.4771944840



 distance matrix in angstroms : 

                1 o        2 h        3 h   

     1 o       .000000    .957000    .957000
     2 h       .957000    .000000   1.513379
     3 h       .957000   1.513379    .000000


 number of points used to fit esp =   1085

 the esp fitted charge on atom #   1 =  -.89195
 the esp fitted charge on atom #   2 =   .44534
 the esp fitted charge on atom #   3 =   .44661


 dipole moment from point charges =    2.5101 debyes


 kohn-sham orbitals : 

 spin alpha orbital #    1,  eigenvalue =   -510.96724 eV,  occupancy = 1.0000
 spin alpha orbital #    2,  eigenvalue =    -25.51745 eV,  occupancy = 1.0000
 spin alpha orbital #    3,  eigenvalue =    -13.32890 eV,  occupancy = 1.0000
 spin alpha orbital #    4,  eigenvalue =     -9.58700 eV,  occupancy = 1.0000
 spin alpha orbital #    5,  eigenvalue =     -7.48655 eV,  occupancy = 1.0000
 spin alpha orbital #    6,  eigenvalue =      1.28839 eV,  occupancy =  .0000
 spin alpha orbital #    7,  eigenvalue =      3.69812 eV,  occupancy =  .0000
 spin alpha orbital #    8,  eigenvalue =      8.46744 eV,  occupancy =  .0000
 spin alpha orbital #    9,  eigenvalue =      8.82573 eV,  occupancy =  .0000
 spin alpha orbital #   10,  eigenvalue =      9.50909 eV,  occupancy =  .0000

 spin beta orbital #     1,  eigenvalue =   -510.96724 eV,  occupancy = 1.0000
 spin beta orbital #     2,  eigenvalue =    -25.51745 eV,  occupancy = 1.0000
 spin beta orbital #     3,  eigenvalue =    -13.32890 eV,  occupancy = 1.0000
 spin beta orbital #     4,  eigenvalue =     -9.58700 eV,  occupancy = 1.0000
 spin beta orbital #     5,  eigenvalue =     -7.48655 eV,  occupancy = 1.0000
 spin beta orbital #     6,  eigenvalue =      1.28839 eV,  occupancy =  .0000
 spin beta orbital #     7,  eigenvalue =      3.69812 eV,  occupancy =  .0000
 spin beta orbital #     8,  eigenvalue =      8.46744 eV,  occupancy =  .0000
 spin beta orbital #     9,  eigenvalue =      8.82573 eV,  occupancy =  .0000
 spin beta orbital #    10,  eigenvalue =      9.50909 eV,  occupancy =  .0000




 dipole moment :                 atomic units               debyes

                      x-axis :      .595487                1.513590
                      y-axis :      .769278                1.955325
                      z-axis :      .001388                 .003528

                      total  :      .972829                2.472703

