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




 fluorine atom (atoms with open shells tough to converge; diis not effective)   



 input in zmatrix form and angstroms

 using becke exchange/perdew correlation functional 

 the multiplicity of the system is   2

 using an scf mixing parameter of   .700

 the maximum number of iterations per geometry is  200

 the diis scheme has been turned off 




 number of orbital basis functions                =   19
 number of charge density fitting functions       =   44
 number of exchange/correlation fitting functions =   44

 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



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

 cycle #    2, energy =   -94.0328475911      |delta E|      =   .9403285E+02
                                              max |delta P|  =   .1463089E+01
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -99.0722949964      |delta E|      =   .5039447E+01
                                              max |delta P|  =   .1035350E+01
                                              diis (error)   =   .0000000E+00

 cycle #    4, energy =   -99.5609783734      |delta E|      =   .4886834E+00
                                              max |delta P|  =   .1293930E+00
                                              diis (error)   =   .0000000E+00

 cycle #    5, energy =   -99.6825728121      |delta E|      =   .1215944E+00
                                              max |delta P|  =   .4569674E-01
                                              diis (error)   =   .0000000E+00

 cycle #    6, energy =   -99.7475603260      |delta E|      =   .6498751E-01
                                              max |delta P|  =   .2668420E-01
                                              diis (error)   =   .0000000E+00

 cycle #    7, energy =   -99.7524799091      |delta E|      =   .4919583E-02
                                              max |delta P|  =   .1374241E-01
                                              diis (error)   =   .0000000E+00

 cycle #    8, energy =   -99.7622878479      |delta E|      =   .9807939E-02
                                              max |delta P|  =   .7907076E-02
                                              diis (error)   =   .0000000E+00

 cycle #    9, energy =   -99.7603968770      |delta E|      =   .1890971E-02
                                              max |delta P|  =   .6858246E-02
                                              diis (error)   =   .0000000E+00

 cycle #   10, energy =   -99.7626049609      |delta E|      =   .2208084E-02
                                              max |delta P|  =   .7488236E-02
                                              diis (error)   =   .0000000E+00

 cycle #   11, energy =   -99.7616476902      |delta E|      =   .9572706E-03
                                              max |delta P|  =   .7182211E-02
                                              diis (error)   =   .0000000E+00

 cycle #   12, energy =   -99.7622862307      |delta E|      =   .6385405E-03
                                              max |delta P|  =   .7079502E-02
                                              diis (error)   =   .0000000E+00

 cycle #   13, energy =   -99.7619316194      |delta E|      =   .3546112E-03
                                              max |delta P|  =   .6763129E-02
                                              diis (error)   =   .0000000E+00

 cycle #   14, energy =   -99.7621324008      |delta E|      =   .2007814E-03
                                              max |delta P|  =   .6378718E-02
                                              diis (error)   =   .0000000E+00

 cycle #   15, energy =   -99.7620072170      |delta E|      =   .1251839E-03
                                              max |delta P|  =   .5952075E-02
                                              diis (error)   =   .0000000E+00

 cycle #   16, energy =   -99.7620706927      |delta E|      =   .6347573E-04
                                              max |delta P|  =   .5467959E-02
                                              diis (error)   =   .0000000E+00

 cycle #   17, energy =   -99.7620261659      |delta E|      =   .4452681E-04
                                              max |delta P|  =   .4993155E-02
                                              diis (error)   =   .0000000E+00

 cycle #   18, energy =   -99.7620455760      |delta E|      =   .1941016E-04
                                              max |delta P|  =   .4507442E-02
                                              diis (error)   =   .0000000E+00

 cycle #   19, energy =   -99.7620292980      |delta E|      =   .1627803E-04
                                              max |delta P|  =   .4051781E-02
                                              diis (error)   =   .0000000E+00

 cycle #   20, energy =   -99.7620348095      |delta E|      =   .5511504E-05
                                              max |delta P|  =   .3615242E-02
                                              diis (error)   =   .0000000E+00

 cycle #   21, energy =   -99.7620286375      |delta E|      =   .6172024E-05
                                              max |delta P|  =   .3215923E-02
                                              diis (error)   =   .0000000E+00

 cycle #   22, energy =   -99.7620299718      |delta E|      =   .1334282E-05
                                              max |delta P|  =   .2847717E-02
                                              diis (error)   =   .0000000E+00

 cycle #   23, energy =   -99.7620275443      |delta E|      =   .2427457E-05
                                              max |delta P|  =   .2516322E-02
                                              diis (error)   =   .0000000E+00

 cycle #   24, energy =   -99.7620277451      |delta E|      =   .2008290E-06
                                              max |delta P|  =   .2217421E-02
                                              diis (error)   =   .0000000E+00

 cycle #   25, energy =   -99.7620267685      |delta E|      =   .9766226E-06
                                              max |delta P|  =   .1951230E-02
                                              diis (error)   =   .0000000E+00

 cycle #   26, energy =   -99.7620267328      |delta E|      =   .3569274E-07
                                              max |delta P|  =   .1714194E-02
                                              diis (error)   =   .0000000E+00

 cycle #   27, energy =   -99.7620263459      |delta E|      =   .3869654E-06
                                              max |delta P|  =   .1504536E-02
                                              diis (error)   =   .0000000E+00

 cycle #   28, energy =   -99.7620263048      |delta E|      =   .4109864E-07
                                              max |delta P|  =   .1319234E-02
                                              diis (error)   =   .0000000E+00

 cycle #   29, energy =   -99.7620261672      |delta E|      =   .1375840E-06
                                              max |delta P|  =   .1156052E-02
                                              diis (error)   =   .0000000E+00

 cycle #   30, energy =   -99.7620261598      |delta E|      =   .7365287E-08
                                              max |delta P|  =   .1012463E-02
                                              diis (error)   =   .0000000E+00

 cycle #   31, energy =   -99.7620261294      |delta E|      =   .3038922E-07
                                              max |delta P|  =   .8863680E-03
                                              diis (error)   =   .0000000E+00

 cycle #   32, energy =   -99.7620261484      |delta E|      =   .1892582E-07
                                              max |delta P|  =   .7757054E-03
                                              diis (error)   =   .0000000E+00

 cycle #   33, energy =   -99.7620261627      |delta E|      =   .1431131E-07
                                              max |delta P|  =   .6786962E-03
                                              diis (error)   =   .0000000E+00

 cycle #   34, energy =   -99.7620261948      |delta E|      =   .3212789E-07
                                              max |delta P|  =   .5936954E-03
                                              diis (error)   =   .0000000E+00

 cycle #   35, energy =   -99.7620262254      |delta E|      =   .3063062E-07
                                              max |delta P|  =   .5192646E-03
                                              diis (error)   =   .0000000E+00

 cycle #   36, energy =   -99.7620262613      |delta E|      =   .3582666E-07
                                              max |delta P|  =   .4541103E-03
                                              diis (error)   =   .0000000E+00

 cycle #   37, energy =   -99.7620262953      |delta E|      =   .3402960E-07
                                              max |delta P|  =   .3970975E-03
                                              diis (error)   =   .0000000E+00

 cycle #   38, energy =   -99.7620263295      |delta E|      =   .3416922E-07
                                              max |delta P|  =   .3472196E-03
                                              diis (error)   =   .0000000E+00

 cycle #   39, energy =   -99.7620263613      |delta E|      =   .3181165E-07
                                              max |delta P|  =   .3035931E-03
                                              diis (error)   =   .0000000E+00

 cycle #   40, energy =   -99.7620263913      |delta E|      =   .3005613E-07
                                              max |delta P|  =   .2654395E-03
                                              diis (error)   =   .0000000E+00

 cycle #   41, energy =   -99.7620264188      |delta E|      =   .2749321E-07
                                              max |delta P|  =   .2320766E-03
                                              diis (error)   =   .0000000E+00

 cycle #   42, energy =   -99.7620264440      |delta E|      =   .2520080E-07
                                              max |delta P|  =   .2029050E-03
                                              diis (error)   =   .0000000E+00

 cycle #   43, energy =   -99.7620264668      |delta E|      =   .2274069E-07
                                              max |delta P|  =   .1774000E-03
                                              diis (error)   =   .0000000E+00

 cycle #   44, energy =   -99.7620264872      |delta E|      =   .2048922E-07
                                              max |delta P|  =   .1551017E-03
                                              diis (error)   =   .0000000E+00

 cycle #   45, energy =   -99.7620265055      |delta E|      =   .1830325E-07
                                              max |delta P|  =   .1356076E-03
                                              diis (error)   =   .0000000E+00

 cycle #   46, energy =   -99.7620265219      |delta E|      =   .1631327E-07
                                              max |delta P|  =   .1185654E-03
                                              diis (error)   =   .0000000E+00

 cycle #   47, energy =   -99.7620265363      |delta E|      =   .1446692E-07
                                              max |delta P|  =   .1036668E-03
                                              diis (error)   =   .0000000E+00

 cycle #   48, energy =   -99.7620265491      |delta E|      =   .1280053E-07
                                              max |delta P|  =   .9064220E-04
                                              diis (error)   =   .0000000E+00

 cycle #   49, energy =   -99.7620265604      |delta E|      =   .1129034E-07
                                              max |delta P|  =   .7925587E-04
                                              diis (error)   =   .0000000E+00

 cycle #   50, energy =   -99.7620265704      |delta E|      =   .9939214E-08
                                              max |delta P|  =   .6930166E-04
                                              diis (error)   =   .0000000E+00

 cycle #   51, energy =   -99.7620265791      |delta E|      =   .8730112E-08
                                              max |delta P|  =   .6059930E-04
                                              diis (error)   =   .0000000E+00

 cycle #   52, energy =   -99.7620265868      |delta E|      =   .7662436E-08
                                              max |delta P|  =   .5299124E-04
                                              diis (error)   =   .0000000E+00

 cycle #   53, energy =   -99.7620265935      |delta E|      =   .6703488E-08
                                              max |delta P|  =   .4633973E-04
                                              diis (error)   =   .0000000E+00

 cycle #   54, energy =   -99.7620265993      |delta E|      =   .5871811E-08
                                              max |delta P|  =   .4052438E-04
                                              diis (error)   =   .0000000E+00

 cycle #   55, energy =   -99.7620266045      |delta E|      =   .5124221E-08
                                              max |delta P|  =   .3543995E-04
                                              diis (error)   =   .0000000E+00

 cycle #   56, energy =   -99.7620266089      |delta E|      =   .4478650E-08
                                              max |delta P|  =   .3099445E-04
                                              diis (error)   =   .0000000E+00

 cycle #   57, energy =   -99.7620266128      |delta E|      =   .3901576E-08
                                              max |delta P|  =   .2710748E-04
                                              diis (error)   =   .0000000E+00

 cycle #   58, energy =   -99.7620266162      |delta E|      =   .3404182E-08
                                              max |delta P|  =   .2370877E-04
                                              diis (error)   =   .0000000E+00

 cycle #   59, energy =   -99.7620266192      |delta E|      =   .2963290E-08
                                              max |delta P|  =   .2073690E-04
                                              diis (error)   =   .0000000E+00

 cycle #   60, energy =   -99.7620266218      |delta E|      =   .2580933E-08
                                              max |delta P|  =   .1813817E-04
                                              diis (error)   =   .0000000E+00

 cycle #   61, energy =   -99.7620266240      |delta E|      =   .2245429E-08
                                              max |delta P|  =   .1586567E-04
                                              diis (error)   =   .0000000E+00

 cycle #   62, energy =   -99.7620266260      |delta E|      =   .1953268E-08
                                              max |delta P|  =   .1387838E-04
                                              diis (error)   =   .0000000E+00

 cycle #   63, energy =   -99.7620266277      |delta E|      =   .1697757E-08
                                              max |delta P|  =   .1214044E-04
                                              diis (error)   =   .0000000E+00

 cycle #   64, energy =   -99.7620266292      |delta E|      =   .1474746E-08
                                              max |delta P|  =   .1062051E-04
                                              diis (error)   =   .0000000E+00

 cycle #   65, energy =   -99.7620266304      |delta E|      =   .1282629E-08
                                              max |delta P|  =   .9291210E-05
                                              diis (error)   =   .0000000E+00

 cycle #   66, energy =   -99.7620266315      |delta E|      =   .1113250E-08
                                              max |delta P|  =   .8128582E-05
                                              diis (error)   =   .0000000E+00

 cycle #   67, energy =   -99.7620266325      |delta E|      =   .9673187E-09
                                              max |delta P|  =   .7111693E-05
                                              diis (error)   =   .0000000E+00

 cycle #   68, energy =   -99.7620266334      |delta E|      =   .8390089E-09
                                              max |delta P|  =   .6222246E-05
                                              diis (error)   =   .0000000E+00

 cycle #   69, energy =   -99.7620266341      |delta E|      =   .7297842E-09
                                              max |delta P|  =   .5444238E-05
                                              diis (error)   =   .0000000E+00

 cycle #   70, energy =   -99.7620266347      |delta E|      =   .6292993E-09
                                              max |delta P|  =   .4763687E-05
                                              diis (error)   =   .0000000E+00

 cycle #   71, energy =   -99.7620266353      |delta E|      =   .5498322E-09
                                              max |delta P|  =   .4168359E-05
                                              diis (error)   =   .0000000E+00

 cycle #   72, energy =   -99.7620266357      |delta E|      =   .4752962E-09
                                              max |delta P|  =   .3647567E-05
                                              diis (error)   =   .0000000E+00

 cycle #   73, energy =   -99.7620266362      |delta E|      =   .4135785E-09
                                              max |delta P|  =   .3191960E-05
                                              diis (error)   =   .0000000E+00

 cycle #   74, energy =   -99.7620266365      |delta E|      =   .3562235E-09
                                              max |delta P|  =   .2793365E-05
                                              diis (error)   =   .0000000E+00

 cycle #   75, energy =   -99.7620266368      |delta E|      =   .3111893E-09
                                              max |delta P|  =   .2444636E-05
                                              diis (error)   =   .0000000E+00

 cycle #   76, energy =   -99.7620266371      |delta E|      =   .2684715E-09
                                              max |delta P|  =   .2139523E-05
                                              diis (error)   =   .0000000E+00

 cycle #   77, energy =   -99.7620266373      |delta E|      =   .2332001E-09
                                              max |delta P|  =   .1872560E-05
                                              diis (error)   =   .0000000E+00

 cycle #   78, energy =   -99.7620266375      |delta E|      =   .2017799E-09
                                              max |delta P|  =   .1638970E-05
                                              diis (error)   =   .0000000E+00

 cycle #   79, energy =   -99.7620266377      |delta E|      =   .1750351E-09
                                              max |delta P|  =   .1434573E-05
                                              diis (error)   =   .0000000E+00

 cycle #   80, energy =   -99.7620266378      |delta E|      =   .1515303E-09
                                              max |delta P|  =   .1255714E-05
                                              diis (error)   =   .0000000E+00

 cycle #   81, energy =   -99.7620266380      |delta E|      =   .1320615E-09
                                              max |delta P|  =   .1099195E-05
                                              diis (error)   =   .0000000E+00

 cycle #   82, energy =   -99.7620266381      |delta E|      =   .1121805E-09
                                              max |delta P|  =   .9622234E-06
                                              diis (error)   =   .0000000E+00

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

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

           gives :         total energy =      -99.7633685630



 distance matrix in angstroms : 

                1 f   

     1 f       .000000


 number of points used to fit esp =    903

 the esp fitted charge on atom #   1 =   .00000


 dipole moment from point charges =     .0000 debyes


 kohn-sham orbitals : 

 spin alpha orbital #    1,  eigenvalue =   -663.48583 eV,  occupancy = 1.0000
 spin alpha orbital #    2,  eigenvalue =    -30.58008 eV,  occupancy = 1.0000
 spin alpha orbital #    3,  eigenvalue =    -13.48643 eV,  occupancy = 1.0000
 spin alpha orbital #    4,  eigenvalue =    -11.07039 eV,  occupancy = 1.0000
 spin alpha orbital #    5,  eigenvalue =    -11.06947 eV,  occupancy = 1.0000
 spin alpha orbital #    6,  eigenvalue =     10.57843 eV,  occupancy =  .0000
 spin alpha orbital #    7,  eigenvalue =     11.32533 eV,  occupancy =  .0000
 spin alpha orbital #    8,  eigenvalue =     11.32572 eV,  occupancy =  .0000
 spin alpha orbital #    9,  eigenvalue =     18.69363 eV,  occupancy =  .0000
 spin alpha orbital #   10,  eigenvalue =     56.02805 eV,  occupancy =  .0000

 spin beta orbital #     1,  eigenvalue =   -662.67343 eV,  occupancy = 1.0000
 spin beta orbital #     2,  eigenvalue =    -28.53821 eV,  occupancy = 1.0000
 spin beta orbital #     3,  eigenvalue =    -10.30415 eV,  occupancy = 1.0000
 spin beta orbital #     4,  eigenvalue =    -10.30019 eV,  occupancy = 1.0000
 spin beta orbital #     5,  eigenvalue =     -9.17641 eV,  occupancy =  .0000
 spin beta orbital #     6,  eigenvalue =     11.56319 eV,  occupancy =  .0000
 spin beta orbital #     7,  eigenvalue =     11.56420 eV,  occupancy =  .0000
 spin beta orbital #     8,  eigenvalue =     12.10688 eV,  occupancy =  .0000
 spin beta orbital #     9,  eigenvalue =     19.60334 eV,  occupancy =  .0000




 dipole moment :                 atomic units               debyes

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

                      total  :      .000000                 .000000

