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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                                                                          



 input in zmatrix form and angstroms

 using becke exchange/perdew correlation functional 




 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 =     9.1969326599      |delta E|      =   .9196933E+01
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -98.1616813995      |delta E|      =   .1073586E+03
                                              max |delta P|  =   .1437089E+01
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -83.6758123941      |delta E|      =   .1448587E+02
                                              max |delta P|  =   .4074797E+00
                                              diis (error)   =   .1166880E+01

 cycle #    4, energy =   -77.9130058787      |delta E|      =   .5762807E+01
                                              max |delta P|  =   .3225183E+00
                                              diis (error)   =   .8387437E+00

 cycle #    5, energy =   -76.1749079604      |delta E|      =   .1738098E+01
                                              max |delta P|  =   .2635650E+00
                                              diis (error)   =   .4639622E+00

 cycle #    6, energy =   -75.7594955898      |delta E|      =   .4154124E+00
                                              max |delta P|  =   .1564160E+00
                                              diis (error)   =   .1629820E+00

 cycle #    7, energy =   -75.7100040267      |delta E|      =   .4949156E-01
                                              max |delta P|  =   .7632475E-01
                                              diis (error)   =   .4101211E-01

 cycle #    8, energy =   -75.7751941441      |delta E|      =   .6519012E-01
                                              max |delta P|  =   .4369702E-01
                                              diis (error)   =   .9974917E-02

 cycle #    9, energy =   -75.8767808259      |delta E|      =   .1015867E+00
                                              max |delta P|  =   .2782956E-01
                                              diis (error)   =   .3108872E-02

 cycle #   10, energy =   -75.9830614456      |delta E|      =   .1062806E+00
                                              max |delta P|  =   .1802149E-01
                                              diis (error)   =   .1351301E-02

 cycle #   11, energy =   -76.4541975555      |delta E|      =   .4711361E+00
                                              max |delta P|  =   .1183569E-01
                                              diis (error)   =   .7018120E-03

 cycle #   12, energy =   -76.4699059602      |delta E|      =   .1570840E-01
                                              max |delta P|  =   .3432202E-01
                                              diis (error)   =   .6581388E-02

 cycle #   13, energy =   -76.4582165818      |delta E|      =   .1168938E-01
                                              max |delta P|  =   .3734460E-02
                                              diis (error)   =   .1529928E-04

 cycle #   14, energy =   -76.4582293511      |delta E|      =   .1276934E-04
                                              max |delta P|  =   .5325491E-03
                                              diis (error)   =   .4944338E-04

 cycle #   15, energy =   -76.4582335322      |delta E|      =   .4181010E-05
                                              max |delta P|  =   .7258128E-03
                                              diis (error)   =   .2378470E-04

 cycle #   16, energy =   -76.4582346340      |delta E|      =   .1101816E-05
                                              max |delta P|  =   .8028200E-03
                                              diis (error)   =   .1256900E-04

 cycle #   17, energy =   -76.4582291112      |delta E|      =   .5522740E-05
                                              max |delta P|  =   .2620209E-03
                                              diis (error)   =   .1871706E-05

 cycle #   18, energy =   -76.4582277398      |delta E|      =   .1371421E-05
                                              max |delta P|  =   .2753977E-03
                                              diis (error)   =   .3560907E-06

 cycle #   19, energy =   -76.4582277018      |delta E|      =   .3801544E-07
                                              max |delta P|  =   .1101316E-03
                                              diis (error)   =   .5062054E-06

 cycle #   20, energy =   -76.4582278312      |delta E|      =   .1293813E-06
                                              max |delta P|  =   .1768130E-04
                                              diis (error)   =   .3723480E-08

 cycle #   21, energy =   -76.4582278174      |delta E|      =   .1375815E-07
                                              max |delta P|  =   .2030008E-05
                                              diis (error)   =   .1943801E-09

 cycle #   22, energy =   -76.4582278170      |delta E|      =   .4464198E-09
                                              max |delta P|  =   .3659781E-06
                                              diis (error)   =   .3796041E-11

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

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

           gives :         total energy =      -76.4633433212



 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 =  -.76043
 the esp fitted charge on atom #   2 =   .37962
 the esp fitted charge on atom #   3 =   .38081


 dipole moment from point charges =    2.1400 debyes


 kohn-sham orbitals : 

 spin alpha orbital #    1,  eigenvalue =   -510.79354 eV,  occupancy = 1.0000
 spin alpha orbital #    2,  eigenvalue =    -25.39527 eV,  occupancy = 1.0000
 spin alpha orbital #    3,  eigenvalue =    -13.24602 eV,  occupancy = 1.0000
 spin alpha orbital #    4,  eigenvalue =     -9.20992 eV,  occupancy = 1.0000
 spin alpha orbital #    5,  eigenvalue =     -7.16656 eV,  occupancy = 1.0000
 spin alpha orbital #    6,  eigenvalue =       .95218 eV,  occupancy =  .0000
 spin alpha orbital #    7,  eigenvalue =      3.19168 eV,  occupancy =  .0000
 spin alpha orbital #    8,  eigenvalue =      9.20842 eV,  occupancy =  .0000
 spin alpha orbital #    9,  eigenvalue =      9.25597 eV,  occupancy =  .0000
 spin alpha orbital #   10,  eigenvalue =     10.14197 eV,  occupancy =  .0000

 spin beta orbital #     1,  eigenvalue =   -510.79354 eV,  occupancy = 1.0000
 spin beta orbital #     2,  eigenvalue =    -25.39527 eV,  occupancy = 1.0000
 spin beta orbital #     3,  eigenvalue =    -13.24602 eV,  occupancy = 1.0000
 spin beta orbital #     4,  eigenvalue =     -9.20992 eV,  occupancy = 1.0000
 spin beta orbital #     5,  eigenvalue =     -7.16656 eV,  occupancy = 1.0000
 spin beta orbital #     6,  eigenvalue =       .95218 eV,  occupancy =  .0000
 spin beta orbital #     7,  eigenvalue =      3.19168 eV,  occupancy =  .0000
 spin beta orbital #     8,  eigenvalue =      9.20842 eV,  occupancy =  .0000
 spin beta orbital #     9,  eigenvalue =      9.25597 eV,  occupancy =  .0000
 spin beta orbital #    10,  eigenvalue =     10.14197 eV,  occupancy =  .0000




 dipole moment :                 atomic units               debyes

                      x-axis :      .503474                1.279714
                      y-axis :      .649942                1.651999
                      z-axis :      .001449                 .003684

                      total  :      .822139                2.089685

