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




 oxygen molecule (linear molecules, in cartesian coordinates, must be along x)  



 input in cartesian coordinates and angstroms

 starting up an scf calculation 

 starting a geometry optimization 

 using becke exchange/perdew correlation energy with the vwn potential 

 using the fine grid 

 using a random grid 

 the multiplicity of the system is   3

 using the cartesian bfgs method for the geometry optimization 

 the geometry optimization criterion is set at   .1000000E-03




 number of orbital basis functions                =   38
 number of charge density fitting functions       =   88
 number of exchange/correlation fitting functions =   88

 cartesian coordinates (with basis sets):

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

 o        1.1999997    .0000000    .0000000      a-oxygen (4,4;4,4)            
                                                 o-oxygen (7111/411/1*)        


 distance matrix in angstroms : 

                1 o        2 o   

     1 o       .000000   1.200000
     2 o      1.200000    .000000






 geometry #    1

 cartesian coordinates :

     o         .0000000    .0000000    .0000000
     o        1.1999997    .0000000    .0000000


 cycle #    1, energy =    28.2227813333      |delta E|      =   .2822278E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -197.4097402896      |delta E|      =   .2256325E+03
                                              max |delta P|  =   .1313632E+01
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -169.6608312672      |delta E|      =   .2774891E+02
                                              max |delta P|  =   .1363371E+01
                                              diis (error)   =   .1284798E+01

 cycle #    4, energy =  -157.2701409787      |delta E|      =   .1239069E+02
                                              max |delta P|  =   .1152717E+01
                                              diis (error)   =   .1992090E+01

 cycle #    5, energy =  -151.5528212070      |delta E|      =   .5717320E+01
                                              max |delta P|  =   .2316643E+00
                                              diis (error)   =   .1141932E+01

 cycle #    6, energy =  -149.2283453129      |delta E|      =   .2324476E+01
                                              max |delta P|  =   .1866271E+00
                                              diis (error)   =   .5918073E+00

 cycle #    7, energy =  -148.4299709785      |delta E|      =   .7983743E+00
                                              max |delta P|  =   .1346490E+00
                                              diis (error)   =   .2700165E+00

 cycle #    8, energy =  -148.2718452025      |delta E|      =   .1581258E+00
                                              max |delta P|  =   .8823323E-01
                                              diis (error)   =   .1117019E+00

 cycle #    9, energy =  -148.3554035032      |delta E|      =   .8355830E-01
                                              max |delta P|  =   .5370083E-01
                                              diis (error)   =   .4306531E-01

 cycle #   10, energy =  -148.5101171096      |delta E|      =   .1547136E+00
                                              max |delta P|  =   .3815108E-01
                                              diis (error)   =   .1587233E-01

 cycle #   11, energy =  -148.6686085088      |delta E|      =   .1584914E+00
                                              max |delta P|  =   .2774580E-01
                                              diis (error)   =   .5817302E-02

 cycle #   12, energy =  -148.8078463041      |delta E|      =   .1392378E+00
                                              max |delta P|  =   .1921308E-01
                                              diis (error)   =   .2247879E-02

 cycle #   13, energy =  -149.3097385424      |delta E|      =   .5018922E+00
                                              max |delta P|  =   .3729249E-02
                                              diis (error)   =   .9651342E-03

 cycle #   14, energy =  -149.3455893517      |delta E|      =   .3585081E-01
                                              max |delta P|  =   .6274726E-01
                                              diis (error)   =   .1749151E-01

 cycle #   15, energy =  -149.3142551052      |delta E|      =   .3133425E-01
                                              max |delta P|  =   .4410529E-01
                                              diis (error)   =   .6177014E-03

 cycle #   16, energy =  -149.3266867423      |delta E|      =   .1243164E-01
                                              max |delta P|  =   .3394743E-01
                                              diis (error)   =   .4808971E-02

 cycle #   17, energy =  -149.3155461092      |delta E|      =   .1114063E-01
                                              max |delta P|  =   .4388660E-02
                                              diis (error)   =   .7516847E-04

 cycle #   18, energy =  -149.3155739180      |delta E|      =   .2780888E-04
                                              max |delta P|  =   .1303094E-02
                                              diis (error)   =   .4200196E-03

 cycle #   19, energy =  -149.3156297737      |delta E|      =   .5585568E-04
                                              max |delta P|  =   .1267828E-02
                                              diis (error)   =   .2901520E-03

 cycle #   20, energy =  -149.3156779581      |delta E|      =   .4818438E-04
                                              max |delta P|  =   .2201529E-02
                                              diis (error)   =   .1382375E-03

 cycle #   21, energy =  -149.3156816866      |delta E|      =   .3728471E-05
                                              max |delta P|  =   .1272086E-02
                                              diis (error)   =   .6892488E-05

 cycle #   22, energy =  -149.3156822304      |delta E|      =   .5438134E-06
                                              max |delta P|  =   .2501331E-03
                                              diis (error)   =   .2959157E-05

 cycle #   23, energy =  -149.3156828559      |delta E|      =   .6254915E-06
                                              max |delta P|  =   .2100949E-03
                                              diis (error)   =   .4760842E-06

 cycle #   24, energy =  -149.3156829740      |delta E|      =   .1181346E-06
                                              max |delta P|  =   .4749802E-04
                                              diis (error)   =   .3977139E-07

 cycle #   25, energy =  -149.3156829949      |delta E|      =   .2090522E-07
                                              max |delta P|  =   .1729500E-04
                                              diis (error)   =   .5337174E-08

 cycle #   26, energy =  -149.3156830031      |delta E|      =   .8195229E-08
                                              max |delta P|  =   .9604838E-05
                                              diis (error)   =   .2757461E-08

 cycle #   27, energy =  -149.3156830068      |delta E|      =   .3686552E-08
                                              max |delta P|  =   .5160896E-05
                                              diis (error)   =   .4842928E-09

 cycle #   28, energy =  -149.3156830086      |delta E|      =   .1848719E-08
                                              max |delta P|  =   .1426254E-05
                                              diis (error)   =   .1978878E-09

 cycle #   29, energy =  -149.3156830101      |delta E|      =   .1481595E-08
                                              max |delta P|  =   .2326444E-05
                                              diis (error)   =   .8939423E-10

 cycle #   30, energy =  -149.3156830095      |delta E|      =   .6304788E-09
                                              max |delta P|  =   .6589540E-06
                                              diis (error)   =   .2419725E-10

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

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

           gives :         total energy =     -150.3886624783



 geometry optimization algorithm :  broyden-fletcher-goldfarb-shanno

 gradient :

     o         .1088242    .0000000    .0000000
     o        -.1088242    .0000000    .0000000

   | gradient |    =   .1088242E+00 hartree/angstrom/atom
 maximum component =   .1088242E+00 hartree/angstrom

 | displacement |  =   .1523693E-01 angstrom/atom
 maximum component =   .3047386E-01 angstrom





 geometry #    2

 cartesian coordinates :

     o        -.0304739    .0000000    .0000000
     o        1.2304735    .0000000    .0000000


 cycle #    1, energy =  -149.0954638486      |delta E|      =   .1490955E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -149.1992404527      |delta E|      =   .1037766E+00
                                              max |delta P|  =   .1958222E-01
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -149.2236960377      |delta E|      =   .2445559E-01
                                              max |delta P|  =   .4787099E-02
                                              diis (error)   =   .8489950E-04

 cycle #    4, energy =  -149.3138843526      |delta E|      =   .9018831E-01
                                              max |delta P|  =   .1974424E-02
                                              diis (error)   =   .4976573E-04

 cycle #    5, energy =  -149.3139164534      |delta E|      =   .3210079E-04
                                              max |delta P|  =   .8138361E-03
                                              diis (error)   =   .2798652E-03

 cycle #    6, energy =  -149.3139447064      |delta E|      =   .2825292E-04
                                              max |delta P|  =   .6100322E-03
                                              diis (error)   =   .2009397E-03

 cycle #    7, energy =  -149.3139647994      |delta E|      =   .2009299E-04
                                              max |delta P|  =   .4675462E-03
                                              diis (error)   =   .1309382E-03

 cycle #    8, energy =  -149.3139982676      |delta E|      =   .3346829E-04
                                              max |delta P|  =   .2366503E-02
                                              diis (error)   =   .8220135E-04

 cycle #    9, energy =  -149.3140024354      |delta E|      =   .4167712E-05
                                              max |delta P|  =   .4325896E-03
                                              diis (error)   =   .1751887E-04

 cycle #   10, energy =  -149.3140039689      |delta E|      =   .1533595E-05
                                              max |delta P|  =   .7115235E-03
                                              diis (error)   =   .8542695E-05

 cycle #   11, energy =  -149.3140051688      |delta E|      =   .1199851E-05
                                              max |delta P|  =   .3295599E-03
                                              diis (error)   =   .3039020E-05

 cycle #   12, energy =  -149.3140050893      |delta E|      =   .7954509E-07
                                              max |delta P|  =   .1550836E-03
                                              diis (error)   =   .2754793E-06

 cycle #   13, energy =  -149.3140051992      |delta E|      =   .1099777E-06
                                              max |delta P|  =   .5937667E-04
                                              diis (error)   =   .1910807E-06

 cycle #   14, energy =  -149.3140052027      |delta E|      =   .3450168E-08
                                              max |delta P|  =   .1823112E-04
                                              diis (error)   =   .2722230E-08

 cycle #   15, energy =  -149.3140051993      |delta E|      =   .3413390E-08
                                              max |delta P|  =   .5241673E-05
                                              diis (error)   =   .7875880E-09

 cycle #   16, energy =  -149.3140051980      |delta E|      =   .1290573E-08
                                              max |delta P|  =   .2803606E-05
                                              diis (error)   =   .1503093E-09

 cycle #   17, energy =  -149.3140051978      |delta E|      =   .1303988E-09
                                              max |delta P|  =   .1556286E-05
                                              diis (error)   =   .4899457E-10

 cycle #   18, energy =  -149.3140051976      |delta E|      =   .2588649E-09
                                              max |delta P|  =   .9867136E-06
                                              diis (error)   =   .1083095E-10

 cycle #   19, energy =  -149.3140051977      |delta E|      =   .1166995E-09
                                              max |delta P|  =   .1082701E-05
                                              diis (error)   =   .1541181E-10

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

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

           gives :         total energy =     -150.3897657375


 gradient :

     o        -.0497012    .0000000    .0000000
     o         .0497012    .0000000    .0000000

   | gradient |    =   .4970116E-01 hartree/angstrom/atom
 maximum component =   .4970116E-01 hartree/angstrom

 | displacement |  =   .4777110E-02 angstrom/atom
 maximum component =   .9554219E-02 angstrom





 geometry #    3

 cartesian coordinates :

     o        -.0209196    .0000000    .0000000
     o        1.2209193    .0000000    .0000000


 cycle #    1, energy =  -149.3820524022      |delta E|      =   .1493821E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -149.3495286998      |delta E|      =   .3252370E-01
                                              max |delta P|  =   .6156274E-02
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -149.3422506667      |delta E|      =   .7278033E-02
                                              max |delta P|  =   .1401922E-02
                                              diis (error)   =   .7292162E-05

 cycle #    4, energy =  -149.3155132512      |delta E|      =   .2673742E-01
                                              max |delta P|  =   .5744995E-03
                                              diis (error)   =   .4343312E-05

 cycle #    5, energy =  -149.3155158883      |delta E|      =   .2637051E-05
                                              max |delta P|  =   .2502600E-03
                                              diis (error)   =   .2572159E-04

 cycle #    6, energy =  -149.3155187296      |delta E|      =   .2841333E-05
                                              max |delta P|  =   .3256069E-03
                                              diis (error)   =   .1876797E-04

 cycle #    7, energy =  -149.3155197437      |delta E|      =   .1014046E-05
                                              max |delta P|  =   .2194009E-03
                                              diis (error)   =   .1056970E-04

 cycle #    8, energy =  -149.3155211682      |delta E|      =   .1424516E-05
                                              max |delta P|  =   .4039098E-03
                                              diis (error)   =   .6797826E-05

 cycle #    9, energy =  -149.3155210608      |delta E|      =   .1073986E-06
                                              max |delta P|  =   .2918292E-03
                                              diis (error)   =   .1266369E-05

 cycle #   10, energy =  -149.3155213898      |delta E|      =   .3290419E-06
                                              max |delta P|  =   .1474666E-03
                                              diis (error)   =   .7074236E-06

 cycle #   11, energy =  -149.3155214585      |delta E|      =   .6867663E-07
                                              max |delta P|  =   .1196382E-03
                                              diis (error)   =   .1653282E-06

 cycle #   12, energy =  -149.3155214602      |delta E|      =   .1698083E-08
                                              max |delta P|  =   .1176163E-04
                                              diis (error)   =   .4188920E-07

 cycle #   13, energy =  -149.3155214592      |delta E|      =   .9876828E-09
                                              max |delta P|  =   .8850302E-05
                                              diis (error)   =   .4145360E-07

 cycle #   14, energy =  -149.3155214555      |delta E|      =   .3743708E-08
                                              max |delta P|  =   .1817991E-04
                                              diis (error)   =   .3149594E-07

 cycle #   15, energy =  -149.3155214275      |delta E|      =   .2795883E-07
                                              max |delta P|  =   .4619033E-04
                                              diis (error)   =   .1509355E-07

 cycle #   16, energy =  -149.3155214409      |delta E|      =   .1337332E-07
                                              max |delta P|  =   .1494064E-04
                                              diis (error)   =   .1115508E-07

 cycle #   17, energy =  -149.3155214389      |delta E|      =   .1998160E-08
                                              max |delta P|  =   .1706341E-05
                                              diis (error)   =   .7067453E-08

 cycle #   18, energy =  -149.3155214398      |delta E|      =   .9118821E-09
                                              max |delta P|  =   .5342976E-05
                                              diis (error)   =   .7147798E-08

 cycle #   19, energy =  -149.3155214400      |delta E|      =   .1699334E-09
                                              max |delta P|  =   .1667734E-04
                                              diis (error)   =   .4267578E-08

 cycle #   20, energy =  -149.3155214387      |delta E|      =   .1320188E-08
                                              max |delta P|  =   .2270641E-05
                                              diis (error)   =   .1050913E-08

 cycle #   21, energy =  -149.3155214397      |delta E|      =   .1046061E-08
                                              max |delta P|  =   .7050134E-06
                                              diis (error)   =   .1144470E-08

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

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

           gives :         total energy =     -150.3904269548


 gradient :

     o        -.0069218    .0000000    .0000000
     o         .0069218    .0000000    .0000000

   | gradient |    =   .6921761E-02 hartree/angstrom/atom
 maximum component =   .6921761E-02 hartree/angstrom

 | displacement |  =   .7729423E-03 angstrom/atom
 maximum component =   .1545885E-02 angstrom





 geometry #    4

 cartesian coordinates :

     o        -.0193738    .0000000    .0000000
     o        1.2193734    .0000000    .0000000


 cycle #    1, energy =  -149.3266961596      |delta E|      =   .1493267E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -149.3213496388      |delta E|      =   .5346521E-02
                                              max |delta P|  =   .1000409E-02
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -149.3201379708      |delta E|      =   .1211668E-02
                                              max |delta P|  =   .2345381E-03
                                              diis (error)   =   .2007058E-06

 cycle #    4, energy =  -149.3156897382      |delta E|      =   .4448233E-02
                                              max |delta P|  =   .9167927E-04
                                              diis (error)   =   .1193009E-06

 cycle #    5, energy =  -149.3156897549      |delta E|      =   .1672169E-07
                                              max |delta P|  =   .1059335E-04
                                              diis (error)   =   .7041565E-06

 cycle #    6, energy =  -149.3156898518      |delta E|      =   .9692477E-07
                                              max |delta P|  =   .1018085E-03
                                              diis (error)   =   .6576697E-06

 cycle #    7, energy =  -149.3156898012      |delta E|      =   .5060335E-07
                                              max |delta P|  =   .6398558E-04
                                              diis (error)   =   .1669949E-06

 cycle #    8, energy =  -149.3156896590      |delta E|      =   .1421936E-06
                                              max |delta P|  =   .7370351E-04
                                              diis (error)   =   .4429119E-07

 cycle #    9, energy =  -149.3156896389      |delta E|      =   .2005984E-07
                                              max |delta P|  =   .1204638E-04
                                              diis (error)   =   .5004760E-07

 cycle #   10, energy =  -149.3156896642      |delta E|      =   .2521807E-07
                                              max |delta P|  =   .2603239E-04
                                              diis (error)   =   .2988072E-07

 cycle #   11, energy =  -149.3156896629      |delta E|      =   .1296286E-08
                                              max |delta P|  =   .9617774E-05
                                              diis (error)   =   .1278098E-08

 cycle #   12, energy =  -149.3156896614      |delta E|      =   .1466532E-08
                                              max |delta P|  =   .1600740E-05
                                              diis (error)   =   .1578257E-09

 cycle #   13, energy =  -149.3156896608      |delta E|      =   .6371295E-09
                                              max |delta P|  =   .1130467E-05
                                              diis (error)   =   .7531067E-10

 cycle #   14, energy =  -149.3156896595      |delta E|      =   .1314248E-08
                                              max |delta P|  =   .1447338E-05
                                              diis (error)   =   .3251928E-10

 cycle #   15, energy =  -149.3156896597      |delta E|      =   .2744684E-09
                                              max |delta P|  =   .1073635E-05
                                              diis (error)   =   .9380197E-11

 cycle #   16, energy =  -149.3156896600      |delta E|      =   .3016680E-09
                                              max |delta P|  =   .4261144E-06
                                              diis (error)   =   .2486461E-10

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

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

           gives :         total energy =     -150.3904543239


 gradient :

     o         .0005337    .0000000    .0000000
     o        -.0005337    .0000000    .0000000

   | gradient |    =   .5336656E-03 hartree/angstrom/atom
 maximum component =   .5336656E-03 hartree/angstrom

 | displacement |  =   .5532786E-04 angstrom/atom
 maximum component =   .1106557E-03 angstrom





 geometry #    5

 cartesian coordinates :

     o        -.0194844    .0000000    .0000000
     o        1.2194841    .0000000    .0000000


 cycle #    1, energy =  -149.3148885063      |delta E|      =   .1493149E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -149.3152714248      |delta E|      =   .3829185E-03
                                              max |delta P|  =   .7127865E-04
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -149.3153585584      |delta E|      =   .8713361E-04
                                              max |delta P|  =   .1689531E-04
                                              diis (error)   =   .1026207E-08

 cycle #    4, energy =  -149.3156783422      |delta E|      =   .3197838E-03
                                              max |delta P|  =   .6864335E-05
                                              diis (error)   =   .6136039E-09

 cycle #    5, energy =  -149.3156783458      |delta E|      =   .3601798E-08
                                              max |delta P|  =   .3428466E-05
                                              diis (error)   =   .3341893E-08

 cycle #    6, energy =  -149.3156783522      |delta E|      =   .6408840E-08
                                              max |delta P|  =   .2905813E-05
                                              diis (error)   =   .1768205E-08

 cycle #    7, energy =  -149.3156783605      |delta E|      =   .8302095E-08
                                              max |delta P|  =   .3813139E-05
                                              diis (error)   =   .6828876E-09

 cycle #    8, energy =  -149.3156783666      |delta E|      =   .6160718E-08
                                              max |delta P|  =   .1348792E-05
                                              diis (error)   =   .8882750E-10

 cycle #    9, energy =  -149.3156783690      |delta E|      =   .2401379E-08
                                              max |delta P|  =   .5377187E-06
                                              diis (error)   =   .8110031E-11

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

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

           gives :         total energy =     -150.3904531429


 gradient :

     o        -.0000061    .0000000    .0000000
     o         .0000061    .0000000    .0000000

   | gradient |    =   .6123852E-05 hartree/angstrom/atom
 maximum component =   .6123852E-05 hartree/angstrom

 | displacement |  =   .6276884E-06 angstrom/atom
 maximum component =   .1255377E-05 angstrom


 geometry optimized!!! :-) :-) :-) 

 distance matrix in angstroms : 

                1 o        2 o   

     1 o       .000000   1.238966
     2 o      1.238966    .000000


 number of points used to fit esp =   1210

 the esp fitted charge on atom #   1 =  -.00008
 the esp fitted charge on atom #   2 =   .00008


 dipole moment from point charges =     .0005 debyes


 kohn-sham orbitals : 

 spin alpha orbital #    1,  eigenvalue =   -510.81147 eV,  occupancy = 1.0000
 spin alpha orbital #    2,  eigenvalue =   -510.80993 eV,  occupancy = 1.0000
 spin alpha orbital #    3,  eigenvalue =    -32.42436 eV,  occupancy = 1.0000
 spin alpha orbital #    4,  eigenvalue =    -20.40943 eV,  occupancy = 1.0000
 spin alpha orbital #    5,  eigenvalue =    -13.65322 eV,  occupancy = 1.0000
 spin alpha orbital #    6,  eigenvalue =    -13.41090 eV,  occupancy = 1.0000
 spin alpha orbital #    7,  eigenvalue =    -13.40960 eV,  occupancy = 1.0000
 spin alpha orbital #    8,  eigenvalue =     -7.10727 eV,  occupancy = 1.0000
 spin alpha orbital #    9,  eigenvalue =     -7.10691 eV,  occupancy = 1.0000
 spin alpha orbital #   10,  eigenvalue =      1.97940 eV,  occupancy =  .0000
 spin alpha orbital #   11,  eigenvalue =      7.62647 eV,  occupancy =  .0000
 spin alpha orbital #   12,  eigenvalue =      7.63326 eV,  occupancy =  .0000
 spin alpha orbital #   13,  eigenvalue =      7.76702 eV,  occupancy =  .0000
 spin alpha orbital #   14,  eigenvalue =      9.22790 eV,  occupancy =  .0000

 spin beta orbital #     1,  eigenvalue =   -509.97034 eV,  occupancy = 1.0000
 spin beta orbital #     2,  eigenvalue =   -509.96886 eV,  occupancy = 1.0000
 spin beta orbital #     3,  eigenvalue =    -31.12320 eV,  occupancy = 1.0000
 spin beta orbital #     4,  eigenvalue =    -18.72280 eV,  occupancy = 1.0000
 spin beta orbital #     5,  eigenvalue =    -12.50575 eV,  occupancy = 1.0000
 spin beta orbital #     6,  eigenvalue =    -11.68740 eV,  occupancy = 1.0000
 spin beta orbital #     7,  eigenvalue =    -11.68648 eV,  occupancy = 1.0000
 spin beta orbital #     8,  eigenvalue =     -5.06077 eV,  occupancy =  .0000
 spin beta orbital #     9,  eigenvalue =     -5.06047 eV,  occupancy =  .0000
 spin beta orbital #    10,  eigenvalue =      2.98787 eV,  occupancy =  .0000
 spin beta orbital #    11,  eigenvalue =      8.18284 eV,  occupancy =  .0000
 spin beta orbital #    12,  eigenvalue =      8.18578 eV,  occupancy =  .0000




 dipole moment :                 atomic units               debyes

                      x-axis :      .000002                 .000005
                      y-axis :      .000000                 .000000
                      z-axis :      .000000                 .000000

                      total  :      .000002                 .000005

