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




 ammonia                                                                        



 input in zmatrix form and angstroms

 starting up an scf calculation 

 starting a geometry optimization 

 using becke exchange/perdew correlation functional 

 using the fine grid 

 using a random grid 

 the maximum number of iterations per geometry is   40

 the maximum number of geometries permitted is   10

 the scf convergence criterion is set at   .1000000E-06

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

 using an scf mixing parameter of   .350

 maximum stepsize in geometry optimization set at    .100000 bohr 

 the diis scheme has been turned on 

 using the internals bfgs method for the geometry optimization 




 number of orbital basis functions                =   34
 number of charge density fitting functions       =   83
 number of exchange/correlation fitting functions =   83

 cartesian coordinates (with basis sets):

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

 h        -.3338068    .9426412    .0000000      a-hydrogen (3,1;3,1)          
                                                 o-hydrogen (41/1*)            

 h        -.3338068   -.4713206   -.8163512      a-hydrogen (3,1;3,1)          
                                                 o-hydrogen (41/1*)            

 h        -.3338068   -.4713206    .8163512      a-hydrogen (3,1;3,1)          
                                                 o-hydrogen (41/1*)            


 distance matrix in angstroms : 

                1 n        2 xx       3 h        4 h        5 h   

     1 n       .000000   1.000000   1.000000   1.000000   1.000000
     2 xx     1.000000    .000000   1.633283   1.633283   1.633283
     3 h      1.000000   1.633283    .000000   1.632702   1.632702
     4 h      1.000000   1.633283   1.632702    .000000   1.632702
     5 h      1.000000   1.633283   1.632702   1.632702    .000000






 geometry #    1

 z-matrix :

     n                                                        0   0   0
     xx         .9999997                                      1   0   0
     h          .9999997       109.5000                       1   2   0
     h          .9999997       109.5000       120.0000        1   2   3
     h          .9999997       109.5000      -120.0000        1   2   3

 cartesian coordinates :

     n         .0000000    .0000000    .0000000
     xx        .9999997    .0000000    .0000000
     h        -.3338068    .9426412    .0000000
     h        -.3338068   -.4713206   -.8163512
     h        -.3338068   -.4713206    .8163512


 cycle #    1, energy =    12.0850534481      |delta E|      =   .1208505E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -65.7518560962      |delta E|      =   .7783691E+02
                                              max |delta P|  =   .1829675E+01
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -56.5975218891      |delta E|      =   .9154334E+01
                                              max |delta P|  =   .8049218E+00
                                              diis (error)   =   .1914468E+01

 cycle #    4, energy =   -55.9718687747      |delta E|      =   .6256531E+00
                                              max |delta P|  =   .5797868E+00
                                              diis (error)   =   .9697320E+00

 cycle #    5, energy =   -55.9440168205      |delta E|      =   .2785195E-01
                                              max |delta P|  =   .1673558E+00
                                              diis (error)   =   .1281705E+00

 cycle #    6, energy =   -56.0327824776      |delta E|      =   .8876566E-01
                                              max |delta P|  =   .5348449E-01
                                              diis (error)   =   .1252422E-01

 cycle #    7, energy =   -56.1683839670      |delta E|      =   .1356015E+00
                                              max |delta P|  =   .2780387E-01
                                              diis (error)   =   .3333050E-02

 cycle #    8, energy =   -56.2924878927      |delta E|      =   .1241039E+00
                                              max |delta P|  =   .1694229E-01
                                              diis (error)   =   .1318546E-02

 cycle #    9, energy =   -56.5902103279      |delta E|      =   .2977224E+00
                                              max |delta P|  =   .1349210E-01
                                              diis (error)   =   .5329503E-03

 cycle #   10, energy =   -56.5933565471      |delta E|      =   .3146219E-02
                                              max |delta P|  =   .1606228E-01
                                              diis (error)   =   .1517247E-02

 cycle #   11, energy =   -56.5912352715      |delta E|      =   .2121276E-02
                                              max |delta P|  =   .2370122E-02
                                              diis (error)   =   .1591381E-04

 cycle #   12, energy =   -56.5912498343      |delta E|      =   .1456274E-04
                                              max |delta P|  =   .1343831E-02
                                              diis (error)   =   .1715923E-04

 cycle #   13, energy =   -56.5912535032      |delta E|      =   .3668903E-05
                                              max |delta P|  =   .3386313E-03
                                              diis (error)   =   .1100216E-05

 cycle #   14, energy =   -56.5912544398      |delta E|      =   .9366823E-06
                                              max |delta P|  =   .1092609E-03
                                              diis (error)   =   .6006206E-07

 cycle #   15, energy =   -56.5912544420      |delta E|      =   .2186866E-08
                                              max |delta P|  =   .7442277E-04
                                              diis (error)   =   .9194386E-07

 cycle #   16, energy =   -56.5912544450      |delta E|      =   .2982929E-08
                                              max |delta P|  =   .7172275E-05
                                              diis (error)   =   .2483879E-08

 cycle #   17, energy =   -56.5912544532      |delta E|      =   .8165173E-08
                                              max |delta P|  =   .1435873E-05
                                              diis (error)   =   .2627216E-10

 cycle #   18, energy =   -56.5912544528      |delta E|      =   .3292371E-09
                                              max |delta P|  =   .4394435E-07
                                              diis (error)   =   .3010242E-13

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

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

           gives :         total energy =      -56.5836391569



 bfgs geometry optimization in internal coordinates

 gradient :

     n   
     xx          1    .0000202
     h           1   -.0170786        2   -.0027111
     h           1   -.0171036        2   -.0026803        3   -.0000202
     h           1   -.0169598        2   -.0028189        3   -.0000261

   | gradient |    =   .6602094E-02
 maximum component =   .1710364E-01

 | displacement |  =   .9625058E-02 angstrom/atom
 maximum component =   .6287551E-01 angstrom





 geometry #    2

 z-matrix :

     n                                                        0   0   0
     xx         .9994552                                      1   0   0
     h         1.0354961       112.5201                       1   2   0
     h         1.0355094       112.5184       120.0590        1   2   3
     h         1.0354333       112.5263      -119.9237        1   2   3

 cartesian coordinates :

     n         .0000000    .0000000    .0000000
     xx        .9994552    .0000000    .0000000
     h        -.3966032    .9565345    .0000000
     h        -.3965788   -.4791316   -.8279118
     h        -.3966823   -.4771128    .8289323


 cycle #    1, energy =   -56.1831007573      |delta E|      =   .5618310E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -56.3652269404      |delta E|      =   .1821262E+00
                                              max |delta P|  =   .3748116E-01
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -56.4292915248      |delta E|      =   .6406458E-01
                                              max |delta P|  =   .3111683E-01
                                              diis (error)   =   .2429454E-02

 cycle #    4, energy =   -56.5905869947      |delta E|      =   .1612955E+00
                                              max |delta P|  =   .6198722E-02
                                              diis (error)   =   .4038141E-04

 cycle #    5, energy =   -56.5906449300      |delta E|      =   .5793526E-04
                                              max |delta P|  =   .2788731E-02
                                              diis (error)   =   .8143495E-04

 cycle #    6, energy =   -56.5906733824      |delta E|      =   .2845240E-04
                                              max |delta P|  =   .2534745E-02
                                              diis (error)   =   .2787507E-04

 cycle #    7, energy =   -56.5906829677      |delta E|      =   .9585325E-05
                                              max |delta P|  =   .2058636E-02
                                              diis (error)   =   .4859011E-05

 cycle #    8, energy =   -56.5906834392      |delta E|      =   .4714298E-06
                                              max |delta P|  =   .1623011E-03
                                              diis (error)   =   .1478549E-06

 cycle #    9, energy =   -56.5906830772      |delta E|      =   .3619515E-06
                                              max |delta P|  =   .3186266E-04
                                              diis (error)   =   .4423465E-08

 cycle #   10, energy =   -56.5906831314      |delta E|      =   .5419517E-07
                                              max |delta P|  =   .1611649E-04
                                              diis (error)   =   .1959897E-08

 cycle #   11, energy =   -56.5906831495      |delta E|      =   .1808962E-07
                                              max |delta P|  =   .8163883E-05
                                              diis (error)   =   .1197421E-08

 cycle #   12, energy =   -56.5906831419      |delta E|      =   .7597521E-08
                                              max |delta P|  =   .7347844E-06
                                              diis (error)   =   .5512987E-11

 cycle #   13, energy =   -56.5906831423      |delta E|      =   .3648353E-09
                                              max |delta P|  =   .1159238E-06
                                              diis (error)   =   .1210914E-12

 cycle #   14, energy =   -56.5906831424      |delta E|      =   .1001723E-09
                                              max |delta P|  =   .1815476E-07
                                              diis (error)   =   .2798150E-14

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

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

           gives :         total energy =      -56.5847231206


 gradient :

     n   
     xx          1    .0000307
     h           1    .0090311        2   -.0007895
     h           1    .0090541        2   -.0008702        3    .0000533
     h           1    .0092288        2   -.0008405        3    .0001464

   | gradient |    =   .3338309E-02
 maximum component =   .9228824E-02

 | displacement |  =   .3029568E-02 angstrom/atom
 maximum component =   .1985393E-01 angstrom





 geometry #    3

 z-matrix :

     n                                                        0   0   0
     xx         .9988975                                      1   0   0
     h         1.0242044       111.5857                       1   2   0
     h         1.0242727       111.5798       120.0137        1   2   3
     h         1.0238763       111.6090      -119.9689        1   2   3

 cartesian coordinates :

     n         .0000000    .0000000    .0000000
     xx        .9988975    .0000000    .0000000
     h        -.3767977    .9523750    .0000000
     h        -.3767249   -.4764355   -.8247557
     h        -.3770630   -.4755115    .8246424


 cycle #    1, energy =   -56.7042831746      |delta E|      =   .5670428E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -56.6522412353      |delta E|      =   .5204194E-01
                                              max |delta P|  =   .1121480E-01
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -56.6358039171      |delta E|      =   .1643732E-01
                                              max |delta P|  =   .8083302E-02
                                              diis (error)   =   .2049501E-03

 cycle #    4, energy =   -56.5915933512      |delta E|      =   .4421057E-01
                                              max |delta P|  =   .1769319E-02
                                              diis (error)   =   .2971110E-05

 cycle #    5, energy =   -56.5915980700      |delta E|      =   .4718824E-05
                                              max |delta P|  =   .4900988E-03
                                              diis (error)   =   .6005610E-05

 cycle #    6, energy =   -56.5916006388      |delta E|      =   .2568848E-05
                                              max |delta P|  =   .1297781E-02
                                              diis (error)   =   .3328161E-05

 cycle #    7, energy =   -56.5916006552      |delta E|      =   .1636825E-07
                                              max |delta P|  =   .2816401E-03
                                              diis (error)   =   .1177791E-06

 cycle #    8, energy =   -56.5916008146      |delta E|      =   .1593680E-06
                                              max |delta P|  =   .5589250E-04
                                              diis (error)   =   .6394507E-08

 cycle #    9, energy =   -56.5916007764      |delta E|      =   .3820583E-07
                                              max |delta P|  =   .1963641E-04
                                              diis (error)   =   .3537825E-09

 cycle #   10, energy =   -56.5916007779      |delta E|      =   .1492296E-08
                                              max |delta P|  =   .4998572E-05
                                              diis (error)   =   .2183137E-09

 cycle #   11, energy =   -56.5916007825      |delta E|      =   .4680231E-08
                                              max |delta P|  =   .2210684E-05
                                              diis (error)   =   .7789062E-10

 cycle #   12, energy =   -56.5916007828      |delta E|      =   .2890914E-09
                                              max |delta P|  =   .4869205E-06
                                              diis (error)   =   .3987291E-11

 cycle #   13, energy =   -56.5916007827      |delta E|      =   .1739409E-09
                                              max |delta P|  =   .7412151E-07
                                              diis (error)   =   .3396605E-13

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

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

           gives :         total energy =      -56.5849793902


 gradient :

     n   
     xx          1    .0000301
     h           1    .0014392        2   -.0015086
     h           1    .0014943        2   -.0015348        3    .0000108
     h           1    .0013809        2   -.0015924        3    .0000732

   | gradient |    =   .1007157E-02
 maximum component =   .1592438E-02

 | displacement |  =   .1784764E-03 angstrom/atom
 maximum component =   .1276763E-02 angstrom





 geometry #    4

 z-matrix :

     n                                                        0   0   0
     xx         .9976207                                      1   0   0
     h         1.0237694       111.6134                       1   2   0
     h         1.0238278       111.6058       120.0064        1   2   3
     h         1.0234471       111.6423      -119.9773        1   2   3

 cartesian coordinates :

     n         .0000000    .0000000    .0000000
     xx        .9976207    .0000000    .0000000
     h        -.3770967    .9517887    .0000000
     h        -.3769931   -.4760379   -.8243103
     h        -.3774579   -.4753224    .8240377


 cycle #    1, energy =   -56.5965020213      |delta E|      =   .5659650E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -56.5943358606      |delta E|      =   .2166161E-02
                                              max |delta P|  =   .3125651E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -56.5935606273      |delta E|      =   .7752333E-03
                                              max |delta P|  =   .3215299E-03
                                              diis (error)   =   .2808238E-06

 cycle #    4, energy =   -56.5916143999      |delta E|      =   .1946227E-02
                                              max |delta P|  =   .6331329E-04
                                              diis (error)   =   .6438844E-08

 cycle #    5, energy =   -56.5916143978      |delta E|      =   .2082885E-08
                                              max |delta P|  =   .1619495E-04
                                              diis (error)   =   .1238598E-07

 cycle #    6, energy =   -56.5916143982      |delta E|      =   .3604015E-09
                                              max |delta P|  =   .2880615E-04
                                              diis (error)   =   .6705693E-08

 cycle #    7, energy =   -56.5916143942      |delta E|      =   .3934531E-08
                                              max |delta P|  =   .1433837E-04
                                              diis (error)   =   .9763136E-09

 cycle #    8, energy =   -56.5916143958      |delta E|      =   .1613927E-08
                                              max |delta P|  =   .3085807E-05
                                              diis (error)   =   .3366365E-10

 cycle #    9, energy =   -56.5916143949      |delta E|      =   .9396643E-09
                                              max |delta P|  =   .4113383E-06
                                              diis (error)   =   .1311122E-11

 cycle #   10, energy =   -56.5916143949      |delta E|      =   .2332001E-10
                                              max |delta P|  =   .1788079E-06
                                              diis (error)   =   .6212548E-12

 cycle #   11, energy =   -56.5916143950      |delta E|      =   .5350387E-10
                                              max |delta P|  =   .1904157E-07
                                              diis (error)   =   .3081009E-14

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

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

           gives :         total energy =      -56.5849832155


 gradient :

     n   
     xx          1    .0000300
     h           1    .0010587        2   -.0013939
     h           1    .0011032        2   -.0014110        3    .0000075
     h           1    .0010045        2   -.0014799        3    .0000597

   | gradient |    =   .8387230E-03
 maximum component =   .1479912E-02

 | displacement |  =   .1560371E-02 angstrom/atom
 maximum component =   .9046993E-02 angstrom





 geometry #    5

 z-matrix :

     n                                                        0   0   0
     xx         .9885737                                      1   0   0
     h         1.0225747       111.9676                       1   2   0
     h         1.0225873       111.9470       119.9564        1   2   3
     h         1.0222731       112.0398      -120.0325        1   2   3

 cartesian coordinates :

     n         .0000000    .0000000    .0000000
     xx        .9885737    .0000000    .0000000
     h        -.3825273    .9483311    .0000000
     h        -.3821907   -.4736146   -.8217690
     h        -.3836092   -.4742504    .8203492


 cycle #    1, energy =   -56.6066536287      |delta E|      =   .5660665E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -56.6002598866      |delta E|      =   .6393742E-02
                                              max |delta P|  =   .1799512E-02
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -56.5976831887      |delta E|      =   .2576698E-02
                                              max |delta P|  =   .1574646E-02
                                              diis (error)   =   .4785165E-05

 cycle #    4, energy =   -56.5915923291      |delta E|      =   .6090860E-02
                                              max |delta P|  =   .6724897E-03
                                              diis (error)   =   .7453643E-06

 cycle #    5, energy =   -56.5915928078      |delta E|      =   .4787095E-06
                                              max |delta P|  =   .1254128E-03
                                              diis (error)   =   .1764795E-05

 cycle #    6, energy =   -56.5915928781      |delta E|      =   .7034625E-07
                                              max |delta P|  =   .2041312E-04
                                              diis (error)   =   .1266982E-05

 cycle #    7, energy =   -56.5915934440      |delta E|      =   .5659325E-06
                                              max |delta P|  =   .1932321E-03
                                              diis (error)   =   .1195888E-05

 cycle #    8, energy =   -56.5915941504      |delta E|      =   .7063414E-06
                                              max |delta P|  =   .4721362E-03
                                              diis (error)   =   .6280334E-06

 cycle #    9, energy =   -56.5915941644      |delta E|      =   .1400539E-07
                                              max |delta P|  =   .9760622E-04
                                              diis (error)   =   .1070946E-07

 cycle #   10, energy =   -56.5915941747      |delta E|      =   .1027034E-07
                                              max |delta P|  =   .1786804E-04
                                              diis (error)   =   .1118734E-08

 cycle #   11, energy =   -56.5915941670      |delta E|      =   .7687788E-08
                                              max |delta P|  =   .2524917E-05
                                              diis (error)   =   .3667251E-10

 cycle #   12, energy =   -56.5915941682      |delta E|      =   .1251408E-08
                                              max |delta P|  =   .1515092E-05
                                              diis (error)   =   .4853078E-10

 cycle #   13, energy =   -56.5915941688      |delta E|      =   .5946532E-09
                                              max |delta P|  =   .6689968E-07
                                              diis (error)   =   .2142465E-13

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

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

           gives :         total energy =      -56.5849980456


 gradient :

     n   
     xx          1    .0000296
     h           1   -.0003225        2   -.0004445
     h           1   -.0003318        2   -.0004058        3   -.0000119
     h           1   -.0003543        2   -.0005419        3   -.0000226

   | gradient |    =   .2738679E-03
 maximum component =   .5418703E-03

 | displacement |  =   .6677258E-03 angstrom/atom
 maximum component =   .3544861E-02 angstrom





 geometry #    6

 z-matrix :

     n                                                        0   0   0
     xx         .9854028                                      1   0   0
     h         1.0229206       112.1548                       1   2   0
     h         1.0229299       112.1283       119.9390        1   2   3
     h         1.0226167       112.2465      -120.0498        1   2   3

 cartesian coordinates :

     n         .0000000    .0000000    .0000000
     xx        .9854028    .0000000    .0000000
     h        -.3857533    .9473970    .0000000
     h        -.3853184   -.4729183   -.8211355
     h        -.3871540   -.4739614    .8192785


 cycle #    1, energy =   -56.5889475355      |delta E|      =   .5658895E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -56.5903182265      |delta E|      =   .1370691E-02
                                              max |delta P|  =   .1266725E-02
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -56.5905861346      |delta E|      =   .2679081E-03
                                              max |delta P|  =   .7901995E-03
                                              diis (error)   =   .1105355E-05

 cycle #    4, energy =   -56.5915422632      |delta E|      =   .9561286E-03
                                              max |delta P|  =   .3058768E-03
                                              diis (error)   =   .1784411E-06

 cycle #    5, energy =   -56.5915418126      |delta E|      =   .4506065E-06
                                              max |delta P|  =   .1670000E-03
                                              diis (error)   =   .5081824E-06

 cycle #    6, energy =   -56.5915418486      |delta E|      =   .3600907E-07
                                              max |delta P|  =   .1173656E-04
                                              diis (error)   =   .9366444E-06

 cycle #    7, energy =   -56.5915428970      |delta E|      =   .1048400E-05
                                              max |delta P|  =   .4919709E-03
                                              diis (error)   =   .8985874E-06

 cycle #    8, energy =   -56.5915429150      |delta E|      =   .1799040E-07
                                              max |delta P|  =   .1806640E-03
                                              diis (error)   =   .6592077E-07

 cycle #    9, energy =   -56.5915429213      |delta E|      =   .6313812E-08
                                              max |delta P|  =   .8406264E-05
                                              diis (error)   =   .5268581E-09

 cycle #   10, energy =   -56.5915429340      |delta E|      =   .1269267E-07
                                              max |delta P|  =   .2013888E-05
                                              diis (error)   =   .5288828E-10

 cycle #   11, energy =   -56.5915429308      |delta E|      =   .3244637E-08
                                              max |delta P|  =   .6078991E-06
                                              diis (error)   =   .4638703E-11

 cycle #   12, energy =   -56.5915429304      |delta E|      =   .3666116E-09
                                              max |delta P|  =   .2651365E-07
                                              diis (error)   =   .1077147E-13

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

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

           gives :         total energy =      -56.5850013504


 gradient :

     n   
     xx          1    .0000295
     h           1   -.0002685        2   -.0000483
     h           1   -.0002847        2    .0000039        3   -.0000159
     h           1   -.0002962        2   -.0001476        3   -.0000424

   | gradient |    =   .1263185E-03
 maximum component =   .2961987E-03

 | displacement |  =   .1748971E-03 angstrom/atom
 maximum component =   .1268838E-02 angstrom





 geometry #    7

 z-matrix :

     n                                                        0   0   0
     xx         .9847923                                      1   0   0
     h         1.0232868       112.2137                       1   2   0
     h         1.0233017       112.1847       119.9348        1   2   3
     h         1.0229774       112.3150      -120.0517        1   2   3

 cartesian coordinates :

     n         .0000000    .0000000    .0000000
     xx        .9847923    .0000000    .0000000
     h        -.3868666    .9473385    .0000000
     h        -.3863922   -.4728405   -.8211390
     h        -.3884229   -.4739233    .8191503


 cycle #    1, energy =   -56.5879505721      |delta E|      =   .5658795E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -56.5896212427      |delta E|      =   .1670671E-02
                                              max |delta P|  =   .4896161E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -56.5901283678      |delta E|      =   .5071251E-03
                                              max |delta P|  =   .3028774E-03
                                              diis (error)   =   .3020723E-06

 cycle #    4, energy =   -56.5915159713      |delta E|      =   .1387603E-02
                                              max |delta P|  =   .1324747E-03
                                              diis (error)   =   .1634949E-07

 cycle #    5, energy =   -56.5915159792      |delta E|      =   .7943086E-08
                                              max |delta P|  =   .9151229E-05
                                              diis (error)   =   .2599744E-07

 cycle #    6, energy =   -56.5915160763      |delta E|      =   .9707840E-07
                                              max |delta P|  =   .1099951E-03
                                              diis (error)   =   .2200311E-07

 cycle #    7, energy =   -56.5915160660      |delta E|      =   .1028759E-07
                                              max |delta P|  =   .9115834E-05
                                              diis (error)   =   .1971699E-09

 cycle #    8, energy =   -56.5915160678      |delta E|      =   .1765173E-08
                                              max |delta P|  =   .4454003E-06
                                              diis (error)   =   .3351962E-12

 cycle #    9, energy =   -56.5915160677      |delta E|      =   .7715073E-10
                                              max |delta P|  =   .1270949E-06
                                              diis (error)   =   .2406877E-12

 cycle #   10, energy =   -56.5915160675      |delta E|      =   .1954703E-09
                                              max |delta P|  =   .4241445E-07
                                              diis (error)   =   .1920515E-13

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

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

           gives :         total energy =      -56.5850025854


 gradient :

     n   
     xx          1    .0000296
     h           1   -.0000467        2    .0000502
     h           1   -.0000576        2    .0000994        3   -.0000148
     h           1   -.0000764        2   -.0000481        3   -.0000383

   | gradient |    =   .5123133E-04
 maximum component =   .9939979E-04

 | displacement |  =   .1554420E-04 angstrom/atom
 maximum component =   .8229454E-04 angstrom


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

 distance matrix in angstroms : 

                1 n        2 xx       3 h        4 h        5 h   

     1 n       .000000    .984875   1.023340   1.023357   1.023029
     2 xx      .984875    .000000   1.667096   1.666816   1.667874
     3 h      1.023340   1.667096    .000000   1.640591   1.640492
     4 h      1.023357   1.666816   1.640591    .000000   1.640393
     5 h      1.023029   1.667874   1.640492   1.640393    .000000


 number of points used to fit esp =   1233

 the esp fitted charge on atom #   1 =  -.56267
 the esp fitted charge on atom #   2 =  -.12605
 the esp fitted charge on atom #   3 =   .22867
 the esp fitted charge on atom #   4 =   .22979
 the esp fitted charge on atom #   5 =   .23026


 dipole moment from point charges =    1.8773 debyes


 kohn-sham orbitals : 

 spin alpha orbital #    1,  eigenvalue =   -380.45508 eV,  occupancy = 1.0000
 spin alpha orbital #    2,  eigenvalue =    -21.12972 eV,  occupancy = 1.0000
 spin alpha orbital #    3,  eigenvalue =    -11.27877 eV,  occupancy = 1.0000
 spin alpha orbital #    4,  eigenvalue =    -11.27038 eV,  occupancy = 1.0000
 spin alpha orbital #    5,  eigenvalue =     -6.08668 eV,  occupancy = 1.0000
 spin alpha orbital #    6,  eigenvalue =      1.35246 eV,  occupancy =  .0000
 spin alpha orbital #    7,  eigenvalue =      3.85139 eV,  occupancy =  .0000
 spin alpha orbital #    8,  eigenvalue =      3.85838 eV,  occupancy =  .0000
 spin alpha orbital #    9,  eigenvalue =      6.94402 eV,  occupancy =  .0000
 spin alpha orbital #   10,  eigenvalue =      6.96090 eV,  occupancy =  .0000

 spin beta orbital #     1,  eigenvalue =   -380.45508 eV,  occupancy = 1.0000
 spin beta orbital #     2,  eigenvalue =    -21.12972 eV,  occupancy = 1.0000
 spin beta orbital #     3,  eigenvalue =    -11.27877 eV,  occupancy = 1.0000
 spin beta orbital #     4,  eigenvalue =    -11.27038 eV,  occupancy = 1.0000
 spin beta orbital #     5,  eigenvalue =     -6.08668 eV,  occupancy = 1.0000
 spin beta orbital #     6,  eigenvalue =      1.35246 eV,  occupancy =  .0000
 spin beta orbital #     7,  eigenvalue =      3.85139 eV,  occupancy =  .0000
 spin beta orbital #     8,  eigenvalue =      3.85838 eV,  occupancy =  .0000
 spin beta orbital #     9,  eigenvalue =      6.94402 eV,  occupancy =  .0000
 spin beta orbital #    10,  eigenvalue =      6.96090 eV,  occupancy =  .0000




 dipole moment :                 atomic units               debyes

                      x-axis :     -.712567               -1.811178
                      y-axis :     -.001472                -.003742
                      z-axis :     -.000351                -.000891

                      total  :      .712568                1.811182

