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




 calculating the ir spectrum of water                                           



 input in zmatrix form and angstroms

 performing a vibrational analysis 

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

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

 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        -.0038101   -.0049731    .0000000      a-oxygen (4,4;4,4)            
                                                 o-oxygen (7111/411/1*)        

 h         .9692717   -.0055563    .0000000      a-hydrogen (3,1;3,1)          
                                                 o-hydrogen (41/1*)            

 h        -.2480754    .9370463    .0000000      a-hydrogen (3,1;3,1)          
                                                 o-hydrogen (41/1*)            


 distance matrix in angstroms : 

                1 o        2 h        3 h   

     1 o       .000000    .973082    .973173
     2 h       .973082    .000000   1.539621
     3 h       .973173   1.539621    .000000





 geometry number   1 of the vibrational analysis

 atom #   1        -.0013101   -.0049731    .0000000
 atom #   2         .9692717   -.0055563    .0000000
 atom #   3        -.2480754    .9370463    .0000000



 cycle #    1, energy =   -37.5441445390      |delta E|      =   .3754414E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -76.3199944240      |delta E|      =   .3877585E+02
                                              max |delta P|  =   .1080825E+01
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -76.2169760007      |delta E|      =   .1030184E+00
                                              max |delta P|  =   .6408945E-02
                                              diis (error)   =   .3253364E-02

 cycle #    4, energy =   -76.1387904860      |delta E|      =   .7818551E-01
                                              max |delta P|  =   .4679612E-02
                                              diis (error)   =   .1754397E-02

 cycle #    5, energy =   -75.8986202097      |delta E|      =   .2401703E+00
                                              max |delta P|  =   .8722971E-02
                                              diis (error)   =   .9478210E-03

 cycle #    6, energy =   -75.8992757297      |delta E|      =   .6555200E-03
                                              max |delta P|  =   .4409953E-02
                                              diis (error)   =   .1614338E-02

 cycle #    7, energy =   -75.8986926934      |delta E|      =   .5830362E-03
                                              max |delta P|  =   .2437119E-03
                                              diis (error)   =   .3500494E-06

 cycle #    8, energy =   -75.8986925606      |delta E|      =   .1328025E-06
                                              max |delta P|  =   .7602724E-04
                                              diis (error)   =   .1517027E-06

 cycle #    9, energy =   -75.8986924315      |delta E|      =   .1291245E-06
                                              max |delta P|  =   .5114474E-04
                                              diis (error)   =   .5975002E-07

 cycle #   10, energy =   -75.8986924618      |delta E|      =   .3031386E-07
                                              max |delta P|  =   .4442321E-04
                                              diis (error)   =   .2437187E-07

 cycle #   11, energy =   -75.8986923930      |delta E|      =   .6885460E-07
                                              max |delta P|  =   .1641577E-04
                                              diis (error)   =   .8084690E-07

 cycle #   12, energy =   -75.8986923710      |delta E|      =   .2195112E-07
                                              max |delta P|  =   .1963596E-04
                                              diis (error)   =   .3529489E-07

 cycle #   13, energy =   -75.8986923799      |delta E|      =   .8871424E-08
                                              max |delta P|  =   .9385660E-05
                                              diis (error)   =   .1971973E-08

 cycle #   14, energy =   -75.8986923786      |delta E|      =   .1267722E-08
                                              max |delta P|  =   .2096368E-05
                                              diis (error)   =   .1729892E-09

 cycle #   15, energy =   -75.8986923786      |delta E|      =   .3316813E-10
                                              max |delta P|  =   .2132831E-07
                                              diis (error)   =   .1278012E-13

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

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

           gives :         total energy =      -75.8989782040



 dipole moment :                 atomic units               debyes

                      x-axis :      .521017                1.324303
                      y-axis :      .676405                1.719262
                      z-axis :      .000058                 .000147

                      total  :      .853804                2.170171




 geometry number   2 of the vibrational analysis

 atom #   1        -.0038101   -.0024731    .0000000
 atom #   2         .9692717   -.0055563    .0000000
 atom #   3        -.2480754    .9370463    .0000000



 cycle #    1, energy =   -75.8996231649      |delta E|      =   .7589962E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -75.8991521635      |delta E|      =   .4710014E-03
                                              max |delta P|  =   .9166628E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -75.8990770325      |delta E|      =   .7513099E-04
                                              max |delta P|  =   .6902346E-04
                                              diis (error)   =   .3018514E-07

 cycle #    4, energy =   -75.8986948388      |delta E|      =   .3821937E-03
                                              max |delta P|  =   .3641955E-04
                                              diis (error)   =   .9683491E-08

 cycle #    5, energy =   -75.8986948125      |delta E|      =   .2626999E-07
                                              max |delta P|  =   .1359936E-04
                                              diis (error)   =   .7074816E-07

 cycle #    6, energy =   -75.8986949158      |delta E|      =   .1033036E-06
                                              max |delta P|  =   .7409410E-04
                                              diis (error)   =   .9616025E-07

 cycle #    7, energy =   -75.8986949241      |delta E|      =   .8302152E-08
                                              max |delta P|  =   .1346327E-04
                                              diis (error)   =   .9369808E-08

 cycle #    8, energy =   -75.8986949255      |delta E|      =   .1386667E-08
                                              max |delta P|  =   .4542392E-05
                                              diis (error)   =   .2325010E-08

 cycle #    9, energy =   -75.8986949288      |delta E|      =   .3319514E-08
                                              max |delta P|  =   .1141752E-04
                                              diis (error)   =   .1181783E-08

 cycle #   10, energy =   -75.8986949281      |delta E|      =   .7225509E-09
                                              max |delta P|  =   .3980095E-05
                                              diis (error)   =   .6233409E-09

 cycle #   11, energy =   -75.8986949281      |delta E|      =   .1678302E-10
                                              max |delta P|  =   .4301984E-07
                                              diis (error)   =   .1784191E-13

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

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

           gives :         total energy =      -75.8989806309



 dipole moment :                 atomic units               debyes

                      x-axis :      .523590                1.330844
                      y-axis :      .673983                1.713106
                      z-axis :      .000059                 .000151

                      total  :      .853463                2.169304




 geometry number   3 of the vibrational analysis

 atom #   1        -.0038101   -.0049731    .0025000
 atom #   2         .9692717   -.0055563    .0000000
 atom #   3        -.2480754    .9370463    .0000000



 cycle #    1, energy =   -75.8941400429      |delta E|      =   .7589414E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -75.8963687222      |delta E|      =   .2228679E-02
                                              max |delta P|  =   .9220159E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -75.8967577619      |delta E|      =   .3890397E-03
                                              max |delta P|  =   .2116956E-03
                                              diis (error)   =   .1765823E-06

 cycle #    4, energy =   -75.8986901040      |delta E|      =   .1932342E-02
                                              max |delta P|  =   .4901399E-04
                                              diis (error)   =   .1307640E-07

 cycle #    5, energy =   -75.8986900974      |delta E|      =   .6674966E-08
                                              max |delta P|  =   .1408783E-04
                                              diis (error)   =   .4908525E-07

 cycle #    6, energy =   -75.8986900751      |delta E|      =   .2229427E-07
                                              max |delta P|  =   .1891758E-04
                                              diis (error)   =   .2884970E-07

 cycle #    7, energy =   -75.8986900513      |delta E|      =   .2372238E-07
                                              max |delta P|  =   .1420539E-04
                                              diis (error)   =   .1328867E-07

 cycle #    8, energy =   -75.8986900038      |delta E|      =   .4753174E-07
                                              max |delta P|  =   .2614147E-04
                                              diis (error)   =   .6470599E-08

 cycle #    9, energy =   -75.8986899727      |delta E|      =   .3111961E-07
                                              max |delta P|  =   .1413811E-04
                                              diis (error)   =   .2157115E-08

 cycle #   10, energy =   -75.8986899754      |delta E|      =   .2685098E-08
                                              max |delta P|  =   .7370816E-05
                                              diis (error)   =   .1173478E-08

 cycle #   11, energy =   -75.8986899781      |delta E|      =   .2723681E-08
                                              max |delta P|  =   .4429540E-05
                                              diis (error)   =   .2143208E-09

 cycle #   12, energy =   -75.8986899780      |delta E|      =   .4783374E-10
                                              max |delta P|  =   .2036851E-05
                                              diis (error)   =   .1447363E-09

 cycle #   13, energy =   -75.8986899780      |delta E|      =   .1499245E-10
                                              max |delta P|  =   .1470280E-06
                                              diis (error)   =   .1050104E-11

 cycle #   14, energy =   -75.8986899780      |delta E|      =   .8810730E-11
                                              max |delta P|  =   .1263738E-07
                                              diis (error)   =   .2933833E-14

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

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

           gives :         total energy =      -75.8989811408



 dipole moment :                 atomic units               debyes

                      x-axis :      .523298                1.330101
                      y-axis :      .676112                1.718517
                      z-axis :     -.003532                -.008978

                      total  :      .854974                2.173143




 geometry number   4 of the vibrational analysis

 atom #   1        -.0038101   -.0049731    .0000000
 atom #   2         .9717717   -.0055563    .0000000
 atom #   3        -.2480754    .9370463    .0000000



 cycle #    1, energy =   -75.8937995832      |delta E|      =   .7589380E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -75.8960827689      |delta E|      =   .2283186E-02
                                              max |delta P|  =   .7537441E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -75.8965594908      |delta E|      =   .4767219E-03
                                              max |delta P|  =   .1966589E-03
                                              diis (error)   =   .1502566E-06

 cycle #    4, energy =   -75.8986874817      |delta E|      =   .2127991E-02
                                              max |delta P|  =   .4928189E-04
                                              diis (error)   =   .1408748E-07

 cycle #    5, energy =   -75.8986874812      |delta E|      =   .4945804E-09
                                              max |delta P|  =   .1081349E-05
                                              diis (error)   =   .6337506E-07

 cycle #    6, energy =   -75.8986874823      |delta E|      =   .1111189E-08
                                              max |delta P|  =   .2141601E-05
                                              diis (error)   =   .6530217E-07

 cycle #    7, energy =   -75.8986874831      |delta E|      =   .7769927E-09
                                              max |delta P|  =   .2218528E-05
                                              diis (error)   =   .6141355E-07

 cycle #    8, energy =   -75.8986874868      |delta E|      =   .3750017E-08
                                              max |delta P|  =   .9085593E-05
                                              diis (error)   =   .5769382E-07

 cycle #    9, energy =   -75.8986873677      |delta E|      =   .1191826E-06
                                              max |delta P|  =   .9988038E-04
                                              diis (error)   =   .4252845E-07

 cycle #   10, energy =   -75.8986874002      |delta E|      =   .3251174E-07
                                              max |delta P|  =   .3920053E-04
                                              diis (error)   =   .3892337E-07

 cycle #   11, energy =   -75.8986874033      |delta E|      =   .3152678E-08
                                              max |delta P|  =   .1910349E-04
                                              diis (error)   =   .3542245E-08

 cycle #   12, energy =   -75.8986874075      |delta E|      =   .4200288E-08
                                              max |delta P|  =   .1143872E-04
                                              diis (error)   =   .1888272E-08

 cycle #   13, energy =   -75.8986874075      |delta E|      =   .1521983E-10
                                              max |delta P|  =   .8268529E-05
                                              diis (error)   =   .8586868E-09

 cycle #   14, energy =   -75.8986874080      |delta E|      =   .4482672E-09
                                              max |delta P|  =   .3615347E-05
                                              diis (error)   =   .4884464E-09

 cycle #   15, energy =   -75.8986874079      |delta E|      =   .5564971E-10
                                              max |delta P|  =   .2518285E-06
                                              diis (error)   =   .5040176E-12

 cycle #   16, energy =   -75.8986874079      |delta E|      =   .1335820E-10
                                              max |delta P|  =   .3708138E-08
                                              diis (error)   =   .4938677E-15

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

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

           gives :         total energy =      -75.8989789594



 dipole moment :                 atomic units               debyes

                      x-axis :      .524078                1.332083
                      y-axis :      .675925                1.718044
                      z-axis :      .000061                 .000154

                      total  :      .855297                2.173965




 geometry number   5 of the vibrational analysis

 atom #   1        -.0038101   -.0049731    .0000000
 atom #   2         .9692717   -.0030563    .0000000
 atom #   3        -.2480754    .9370463    .0000000



 cycle #    1, energy =   -75.9036818445      |delta E|      =   .7590368E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -75.9014180689      |delta E|      =   .2263776E-02
                                              max |delta P|  =   .6887134E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -75.9008887510      |delta E|      =   .5293179E-03
                                              max |delta P|  =   .1772841E-03
                                              diis (error)   =   .1198506E-06

 cycle #    4, energy =   -75.8986842581      |delta E|      =   .2204493E-02
                                              max |delta P|  =   .4851459E-04
                                              diis (error)   =   .1359172E-07

 cycle #    5, energy =   -75.8986842931      |delta E|      =   .3496588E-07
                                              max |delta P|  =   .1409601E-04
                                              diis (error)   =   .6641785E-07

 cycle #    6, energy =   -75.8986843495      |delta E|      =   .5636642E-07
                                              max |delta P|  =   .2810367E-04
                                              diis (error)   =   .4385125E-07

 cycle #    7, energy =   -75.8986843776      |delta E|      =   .2816125E-07
                                              max |delta P|  =   .1583359E-04
                                              diis (error)   =   .1497277E-07

 cycle #    8, energy =   -75.8986844037      |delta E|      =   .2611024E-07
                                              max |delta P|  =   .1435761E-04
                                              diis (error)   =   .6105492E-08

 cycle #    9, energy =   -75.8986844378      |delta E|      =   .3410291E-07
                                              max |delta P|  =   .2321097E-04
                                              diis (error)   =   .1646853E-08

 cycle #   10, energy =   -75.8986844408      |delta E|      =   .2939274E-08
                                              max |delta P|  =   .6114075E-05
                                              diis (error)   =   .7967451E-09

 cycle #   11, energy =   -75.8986844406      |delta E|      =   .2036842E-09
                                              max |delta P|  =   .3558838E-05
                                              diis (error)   =   .1576999E-09

 cycle #   12, energy =   -75.8986844395      |delta E|      =   .1115382E-08
                                              max |delta P|  =   .1972395E-05
                                              diis (error)   =   .1328046E-09

 cycle #   13, energy =   -75.8986844395      |delta E|      =   .7929657E-11
                                              max |delta P|  =   .2680273E-06
                                              diis (error)   =   .1672069E-11

 cycle #   14, energy =   -75.8986844395      |delta E|      =   .6997425E-10
                                              max |delta P|  =   .4063633E-07
                                              diis (error)   =   .4795249E-13

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

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

           gives :         total energy =      -75.8989741649



 dipole moment :                 atomic units               debyes

                      x-axis :      .523014                1.329380
                      y-axis :      .677539                1.722145
                      z-axis :      .000059                 .000149

                      total  :      .855922                2.175553




 geometry number   6 of the vibrational analysis

 atom #   1        -.0038101   -.0049731    .0000000
 atom #   2         .9692717   -.0055563    .0025000
 atom #   3        -.2480754    .9370463    .0000000



 cycle #    1, energy =   -75.8985856517      |delta E|      =   .7589859E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -75.8985643227      |delta E|      =   .2132903E-04
                                              max |delta P|  =   .6240359E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -75.8986175739      |delta E|      =   .5325118E-04
                                              max |delta P|  =   .4005789E-04
                                              diis (error)   =   .6860995E-08

 cycle #    4, energy =   -75.8986929401      |delta E|      =   .7536622E-04
                                              max |delta P|  =   .1659825E-04
                                              diis (error)   =   .1862183E-08

 cycle #    5, energy =   -75.8986929504      |delta E|      =   .1027145E-07
                                              max |delta P|  =   .4163457E-05
                                              diis (error)   =   .1459593E-07

 cycle #    6, energy =   -75.8986929469      |delta E|      =   .3524676E-08
                                              max |delta P|  =   .1439162E-05
                                              diis (error)   =   .1170283E-07

 cycle #    7, energy =   -75.8986929449      |delta E|      =   .1938631E-08
                                              max |delta P|  =   .7719190E-06
                                              diis (error)   =   .1266077E-07

 cycle #    8, energy =   -75.8986930156      |delta E|      =   .7063025E-07
                                              max |delta P|  =   .3178095E-04
                                              diis (error)   =   .1320068E-07

 cycle #    9, energy =   -75.8986930314      |delta E|      =   .1580793E-07
                                              max |delta P|  =   .9432481E-05
                                              diis (error)   =   .8231777E-09

 cycle #   10, energy =   -75.8986930303      |delta E|      =   .1055781E-08
                                              max |delta P|  =   .1227284E-05
                                              diis (error)   =   .1257849E-10

 cycle #   11, energy =   -75.8986930303      |delta E|      =   .1112710E-10
                                              max |delta P|  =   .8263577E-06
                                              diis (error)   =   .1959659E-10

 cycle #   12, energy =   -75.8986930303      |delta E|      =   .1833200E-11
                                              max |delta P|  =   .1711272E-06
                                              diis (error)   =   .6056023E-12

 cycle #   13, energy =   -75.8986930303      |delta E|      =   .1988099E-10
                                              max |delta P|  =   .4701073E-07
                                              diis (error)   =   .1653598E-13

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

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

           gives :         total energy =      -75.8989812432



 dipole moment :                 atomic units               debyes

                      x-axis :      .523301                1.330108
                      y-axis :      .676114                1.718524
                      z-axis :      .001855                 .004714

                      total  :      .854972                2.173139




 geometry number   7 of the vibrational analysis

 atom #   1        -.0038101   -.0049731    .0000000
 atom #   2         .9692717   -.0055563    .0000000
 atom #   3        -.2455754    .9370463    .0000000



 cycle #    1, energy =   -75.8999855765      |delta E|      =   .7589999E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -75.8994429763      |delta E|      =   .5426002E-03
                                              max |delta P|  =   .6239738E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -75.8992751856      |delta E|      =   .1677907E-03
                                              max |delta P|  =   .2904624E-04
                                              diis (error)   =   .7076080E-08

 cycle #    4, energy =   -75.8986829527      |delta E|      =   .5922329E-03
                                              max |delta P|  =   .1315684E-04
                                              diis (error)   =   .2352240E-08

 cycle #    5, energy =   -75.8986829533      |delta E|      =   .6209575E-09
                                              max |delta P|  =   .2574716E-05
                                              diis (error)   =   .1986077E-07

 cycle #    6, energy =   -75.8986829540      |delta E|      =   .6643290E-09
                                              max |delta P|  =   .4337397E-05
                                              diis (error)   =   .1724627E-07

 cycle #    7, energy =   -75.8986829539      |delta E|      =   .6154721E-10
                                              max |delta P|  =   .4997283E-06
                                              diis (error)   =   .1327192E-07

 cycle #    8, energy =   -75.8986829539      |delta E|      =   .7588596E-11
                                              max |delta P|  =   .5104831E-05
                                              diis (error)   =   .1369626E-07

 cycle #    9, energy =   -75.8986829330      |delta E|      =   .2088321E-07
                                              max |delta P|  =   .3975093E-04
                                              diis (error)   =   .9531787E-08

 cycle #   10, energy =   -75.8986829489      |delta E|      =   .1591025E-07
                                              max |delta P|  =   .8601256E-05
                                              diis (error)   =   .3047387E-08

 cycle #   11, energy =   -75.8986829552      |delta E|      =   .6223488E-08
                                              max |delta P|  =   .6050836E-05
                                              diis (error)   =   .2690876E-09

 cycle #   12, energy =   -75.8986829546      |delta E|      =   .5626504E-09
                                              max |delta P|  =   .1010861E-05
                                              diis (error)   =   .4796021E-09

 cycle #   13, energy =   -75.8986829514      |delta E|      =   .3175202E-08
                                              max |delta P|  =   .1705397E-05
                                              diis (error)   =   .2419825E-09

 cycle #   14, energy =   -75.8986829513      |delta E|      =   .9711698E-10
                                              max |delta P|  =   .7933310E-06
                                              diis (error)   =   .4286706E-10

 cycle #   15, energy =   -75.8986829515      |delta E|      =   .1289351E-09
                                              max |delta P|  =   .2348941E-06
                                              diis (error)   =   .1971877E-11

 cycle #   16, energy =   -75.8986829514      |delta E|      =   .3738876E-10
                                              max |delta P|  =   .1223471E-07
                                              diis (error)   =   .6799911E-14

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

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

           gives :         total energy =      -75.8989733209



 dipole moment :                 atomic units               debyes

                      x-axis :      .524802                1.333924
                      y-axis :      .676018                1.718278
                      z-axis :      .000061                 .000154

                      total  :      .855814                2.175278




 geometry number   8 of the vibrational analysis

 atom #   1        -.0038101   -.0049731    .0000000
 atom #   2         .9692717   -.0055563    .0000000
 atom #   3        -.2480754    .9395463    .0000000



 cycle #    1, energy =   -75.8927450377      |delta E|      =   .7589275E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -75.8954821545      |delta E|      =   .2737117E-02
                                              max |delta P|  =   .8662035E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -75.8960907999      |delta E|      =   .6086454E-03
                                              max |delta P|  =   .2196044E-03
                                              diis (error)   =   .1818094E-06

 cycle #    4, energy =   -75.8986848363      |delta E|      =   .2594036E-02
                                              max |delta P|  =   .7983485E-04
                                              diis (error)   =   .1844947E-07

 cycle #    5, energy =   -75.8986848323      |delta E|      =   .4001222E-08
                                              max |delta P|  =   .9584434E-05
                                              diis (error)   =   .5220771E-07

 cycle #    6, energy =   -75.8986848078      |delta E|      =   .2454901E-07
                                              max |delta P|  =   .2741711E-04
                                              diis (error)   =   .6537124E-07

 cycle #    7, energy =   -75.8986847854      |delta E|      =   .2239607E-07
                                              max |delta P|  =   .1068809E-04
                                              diis (error)   =   .1122192E-06

 cycle #    8, energy =   -75.8986847521      |delta E|      =   .3329002E-07
                                              max |delta P|  =   .3958386E-04
                                              diis (error)   =   .1371911E-06

 cycle #    9, energy =   -75.8986847540      |delta E|      =   .1886747E-08
                                              max |delta P|  =   .1118258E-03
                                              diis (error)   =   .1344248E-06

 cycle #   10, energy =   -75.8986847676      |delta E|      =   .1363918E-07
                                              max |delta P|  =   .1414121E-04
                                              diis (error)   =   .6876537E-09

 cycle #   11, energy =   -75.8986847680      |delta E|      =   .3813341E-09
                                              max |delta P|  =   .8576923E-05
                                              diis (error)   =   .2735112E-08

 cycle #   12, energy =   -75.8986847678      |delta E|      =   .1687113E-09
                                              max |delta P|  =   .1432980E-05
                                              diis (error)   =   .2189980E-10

 cycle #   13, energy =   -75.8986847676      |delta E|      =   .2287237E-09
                                              max |delta P|  =   .2459085E-06
                                              diis (error)   =   .1286762E-11

 cycle #   14, energy =   -75.8986847675      |delta E|      =   .4732215E-10
                                              max |delta P|  =   .4783285E-07
                                              diis (error)   =   .1629878E-13

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

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

           gives :         total energy =      -75.8989772056



 dipole moment :                 atomic units               debyes

                      x-axis :      .523300                1.330106
                      y-axis :      .676818                1.720312
                      z-axis :      .000061                 .000156

                      total  :      .855526                2.174547




 geometry number   9 of the vibrational analysis

 atom #   1        -.0038101   -.0049731    .0000000
 atom #   2         .9692717   -.0055563    .0000000
 atom #   3        -.2480754    .9370463    .0025000



 cycle #    1, energy =   -75.9033212579      |delta E|      =   .7590332E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -75.9011283044      |delta E|      =   .2192954E-02
                                              max |delta P|  =   .7971560E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -75.9006897780      |delta E|      =   .4385264E-03
                                              max |delta P|  =   .1912124E-03
                                              diis (error)   =   .1411089E-06

 cycle #    4, energy =   -75.8986924792      |delta E|      =   .1997299E-02
                                              max |delta P|  =   .4794384E-04
                                              diis (error)   =   .1219424E-07

 cycle #    5, energy =   -75.8986925031      |delta E|      =   .2393945E-07
                                              max |delta P|  =   .1014901E-04
                                              diis (error)   =   .4989568E-07

 cycle #    6, energy =   -75.8986925348      |delta E|      =   .3171979E-07
                                              max |delta P|  =   .1535046E-04
                                              diis (error)   =   .3607724E-07

 cycle #    7, energy =   -75.8986925703      |delta E|      =   .3542193E-07
                                              max |delta P|  =   .1986407E-04
                                              diis (error)   =   .2062667E-07

 cycle #    8, energy =   -75.8986926123      |delta E|      =   .4209582E-07
                                              max |delta P|  =   .2808961E-04
                                              diis (error)   =   .8536234E-08

 cycle #    9, energy =   -75.8986926406      |delta E|      =   .2829704E-07
                                              max |delta P|  =   .1680296E-04
                                              diis (error)   =   .1370210E-08

 cycle #   10, energy =   -75.8986926417      |delta E|      =   .1066141E-08
                                              max |delta P|  =   .5805722E-05
                                              diis (error)   =   .3328285E-09

 cycle #   11, energy =   -75.8986926398      |delta E|      =   .1883720E-08
                                              max |delta P|  =   .3967651E-05
                                              diis (error)   =   .1251370E-09

 cycle #   12, energy =   -75.8986926398      |delta E|      =   .3872458E-10
                                              max |delta P|  =   .1933995E-05
                                              diis (error)   =   .1688956E-09

 cycle #   13, energy =   -75.8986926397      |delta E|      =   .1266329E-09
                                              max |delta P|  =   .1719895E-06
                                              diis (error)   =   .4561524E-12

 cycle #   14, energy =   -75.8986926396      |delta E|      =   .4128253E-10
                                              max |delta P|  =   .9073717E-07
                                              diis (error)   =   .5600432E-13

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

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

           gives :         total energy =      -75.8989812085



 dipole moment :                 atomic units               debyes

                      x-axis :      .523301                1.330109
                      y-axis :      .676116                1.718528
                      z-axis :      .001857                 .004719

                      total  :      .854974                2.173143




 geometry number  10 of the vibrational analysis

 atom #   1        -.0063101   -.0049731    .0000000
 atom #   2         .9692717   -.0055563    .0000000
 atom #   3        -.2480754    .9370463    .0000000



 cycle #    1, energy =   -75.8950857011      |delta E|      =   .7589509E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -75.8968305422      |delta E|      =   .1744841E-02
                                              max |delta P|  =   .8763947E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -75.8971401720      |delta E|      =   .3096298E-03
                                              max |delta P|  =   .1718866E-03
                                              diis (error)   =   .1152211E-06

 cycle #    4, energy =   -75.8986788565      |delta E|      =   .1538685E-02
                                              max |delta P|  =   .4376196E-04
                                              diis (error)   =   .9459733E-08

 cycle #    5, energy =   -75.8986788542      |delta E|      =   .2272671E-08
                                              max |delta P|  =   .9227129E-05
                                              diis (error)   =   .4081389E-07

 cycle #    6, energy =   -75.8986788449      |delta E|      =   .9250769E-08
                                              max |delta P|  =   .1446206E-04
                                              diis (error)   =   .2887195E-07

 cycle #    7, energy =   -75.8986788318      |delta E|      =   .1312260E-07
                                              max |delta P|  =   .1268294E-04
                                              diis (error)   =   .1612026E-07

 cycle #    8, energy =   -75.8986788013      |delta E|      =   .3056569E-07
                                              max |delta P|  =   .2370988E-04
                                              diis (error)   =   .9084344E-08

 cycle #    9, energy =   -75.8986787659      |delta E|      =   .3537772E-07
                                              max |delta P|  =   .2358450E-04
                                              diis (error)   =   .3615828E-08

 cycle #   10, energy =   -75.8986787747      |delta E|      =   .8826390E-08
                                              max |delta P|  =   .9517570E-05
                                              diis (error)   =   .4582014E-09

 cycle #   11, energy =   -75.8986787734      |delta E|      =   .1261824E-08
                                              max |delta P|  =   .5189653E-05
                                              diis (error)   =   .1144952E-09

 cycle #   12, energy =   -75.8986787739      |delta E|      =   .4241940E-09
                                              max |delta P|  =   .1522500E-05
                                              diis (error)   =   .3278597E-10

 cycle #   13, energy =   -75.8986787740      |delta E|      =   .9057999E-10
                                              max |delta P|  =   .3614346E-06
                                              diis (error)   =   .4586389E-11

 cycle #   14, energy =   -75.8986787739      |delta E|      =   .1097078E-10
                                              max |delta P|  =   .1589469E-07
                                              diis (error)   =   .2396166E-14

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

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

           gives :         total energy =      -75.8989713917



 dipole moment :                 atomic units               debyes

                      x-axis :      .525576                1.335892
                      y-axis :      .675830                1.717800
                      z-axis :      .000062                 .000156

                      total  :      .856140                2.176108




 geometry number  11 of the vibrational analysis

 atom #   1        -.0038101   -.0074731    .0000000
 atom #   2         .9692717   -.0055563    .0000000
 atom #   3        -.2480754    .9370463    .0000000



 cycle #    1, energy =   -75.8977331696      |delta E|      =   .7589773E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -75.8982087645      |delta E|      =   .4755949E-03
                                              max |delta P|  =   .9125031E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -75.8982881369      |delta E|      =   .7937236E-04
                                              max |delta P|  =   .6672421E-04
                                              diis (error)   =   .2880272E-07

 cycle #    4, energy =   -75.8986773643      |delta E|      =   .3892274E-03
                                              max |delta P|  =   .3236084E-04
                                              diis (error)   =   .9380268E-08

 cycle #    5, energy =   -75.8986773505      |delta E|      =   .1373917E-07
                                              max |delta P|  =   .8390553E-05
                                              diis (error)   =   .7561380E-07

 cycle #    6, energy =   -75.8986773581      |delta E|      =   .7593684E-08
                                              max |delta P|  =   .5967963E-05
                                              diis (error)   =   .9129864E-07

 cycle #    7, energy =   -75.8986773674      |delta E|      =   .9227392E-08
                                              max |delta P|  =   .1372200E-04
                                              diis (error)   =   .8142291E-07

 cycle #    8, energy =   -75.8986773728      |delta E|      =   .5432966E-08
                                              max |delta P|  =   .3299880E-05
                                              diis (error)   =   .6807620E-07

 cycle #    9, energy =   -75.8986773977      |delta E|      =   .2494383E-07
                                              max |delta P|  =   .8165816E-04
                                              diis (error)   =   .6177656E-07

 cycle #   10, energy =   -75.8986774127      |delta E|      =   .1495017E-07
                                              max |delta P|  =   .2415763E-04
                                              diis (error)   =   .2450693E-07

 cycle #   11, energy =   -75.8986774142      |delta E|      =   .1504873E-08
                                              max |delta P|  =   .1192332E-05
                                              diis (error)   =   .2183383E-10

 cycle #   12, energy =   -75.8986774140      |delta E|      =   .1658265E-09
                                              max |delta P|  =   .1998419E-06
                                              diis (error)   =   .1077109E-11

 cycle #   13, energy =   -75.8986774140      |delta E|      =   .2074785E-11
                                              max |delta P|  =   .2880251E-07
                                              diis (error)   =   .1068316E-13

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

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

           gives :         total energy =      -75.8989702744



 dipole moment :                 atomic units               debyes

                      x-axis :      .523015                1.329382
                      y-axis :      .678238                1.723923
                      z-axis :      .000060                 .000153

                      total  :      .856477                2.176963




 geometry number  12 of the vibrational analysis

 atom #   1        -.0038101   -.0049731   -.0025000
 atom #   2         .9692717   -.0055563    .0000000
 atom #   3        -.2480754    .9370463    .0000000



 cycle #    1, energy =   -75.9032159710      |delta E|      =   .7590322E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -75.9010016708      |delta E|      =   .2214300E-02
                                              max |delta P|  =   .9198164E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -75.9006161523      |delta E|      =   .3855185E-03
                                              max |delta P|  =   .2112931E-03
                                              diis (error)   =   .1764903E-06

 cycle #    4, energy =   -75.8986935293      |delta E|      =   .1922623E-02
                                              max |delta P|  =   .4851151E-04
                                              diis (error)   =   .1308791E-07

 cycle #    5, energy =   -75.8986935816      |delta E|      =   .5226497E-07
                                              max |delta P|  =   .1508000E-04
                                              diis (error)   =   .4989180E-07

 cycle #    6, energy =   -75.8986936205      |delta E|      =   .3887901E-07
                                              max |delta P|  =   .1264327E-04
                                              diis (error)   =   .2832548E-07

 cycle #    7, energy =   -75.8986936645      |delta E|      =   .4405474E-07
                                              max |delta P|  =   .1567400E-04
                                              diis (error)   =   .1718161E-07

 cycle #    8, energy =   -75.8986937375      |delta E|      =   .7296687E-07
                                              max |delta P|  =   .3225324E-04
                                              diis (error)   =   .8308284E-08

 cycle #    9, energy =   -75.8986937690      |delta E|      =   .3156694E-07
                                              max |delta P|  =   .1386335E-04
                                              diis (error)   =   .3080470E-08

 cycle #   10, energy =   -75.8986937652      |delta E|      =   .3831531E-08
                                              max |delta P|  =   .8367776E-05
                                              diis (error)   =   .9596766E-09

 cycle #   11, energy =   -75.8986937637      |delta E|      =   .1487564E-08
                                              max |delta P|  =   .5922153E-05
                                              diis (error)   =   .4818246E-09

 cycle #   12, energy =   -75.8986937641      |delta E|      =   .3506244E-09
                                              max |delta P|  =   .5246455E-05
                                              diis (error)   =   .2120441E-09

 cycle #   13, energy =   -75.8986937642      |delta E|      =   .1601421E-09
                                              max |delta P|  =   .1435636E-05
                                              diis (error)   =   .3557891E-09

 cycle #   14, energy =   -75.8986937641      |delta E|      =   .1251976E-09
                                              max |delta P|  =   .1508445E-05
                                              diis (error)   =   .9194979E-10

 cycle #   15, energy =   -75.8986937641      |delta E|      =   .3674927E-10
                                              max |delta P|  =   .8141654E-07
                                              diis (error)   =   .5511930E-13

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

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

           gives :         total energy =      -75.8989812344



 dipole moment :                 atomic units               debyes

                      x-axis :      .523300                1.330106
                      y-axis :      .676114                1.718523
                      z-axis :      .003652                 .009281

                      total  :      .854977                2.173152




 geometry number  13 of the vibrational analysis

 atom #   1        -.0038101   -.0049731    .0000000
 atom #   2         .9667717   -.0055563    .0000000
 atom #   3        -.2480754    .9370463    .0000000



 cycle #    1, energy =   -75.9036063738      |delta E|      =   .7590361E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -75.9013056150      |delta E|      =   .2300759E-02
                                              max |delta P|  =   .7569423E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -75.9008262867      |delta E|      =   .4793283E-03
                                              max |delta P|  =   .1979976E-03
                                              diis (error)   =   .1529119E-06

 cycle #    4, energy =   -75.8986847808      |delta E|      =   .2141506E-02
                                              max |delta P|  =   .4806182E-04
                                              diis (error)   =   .1441555E-07

 cycle #    5, energy =   -75.8986848171      |delta E|      =   .3629384E-07
                                              max |delta P|  =   .1174853E-04
                                              diis (error)   =   .6814144E-07

 cycle #    6, energy =   -75.8986848688      |delta E|      =   .5172042E-07
                                              max |delta P|  =   .1955673E-04
                                              diis (error)   =   .4782343E-07

 cycle #    7, energy =   -75.8986849149      |delta E|      =   .4607220E-07
                                              max |delta P|  =   .2042435E-04
                                              diis (error)   =   .2444808E-07

 cycle #    8, energy =   -75.8986849707      |delta E|      =   .5577316E-07
                                              max |delta P|  =   .2950886E-04
                                              diis (error)   =   .1009015E-07

 cycle #    9, energy =   -75.8986850008      |delta E|      =   .3009927E-07
                                              max |delta P|  =   .1564486E-04
                                              diis (error)   =   .1689206E-08

 cycle #   10, energy =   -75.8986850008      |delta E|      =   .1250555E-10
                                              max |delta P|  =   .8135108E-05
                                              diis (error)   =   .1341224E-08

 cycle #   11, energy =   -75.8986849987      |delta E|      =   .2076632E-08
                                              max |delta P|  =   .5166243E-05
                                              diis (error)   =   .3849968E-09

 cycle #   12, energy =   -75.8986849983      |delta E|      =   .3607568E-09
                                              max |delta P|  =   .2092578E-05
                                              diis (error)   =   .1163613E-09

 cycle #   13, energy =   -75.8986849982      |delta E|      =   .1211617E-09
                                              max |delta P|  =   .6964034E-06
                                              diis (error)   =   .9862607E-11

 cycle #   14, energy =   -75.8986849983      |delta E|      =   .5739764E-10
                                              max |delta P|  =   .2440475E-06
                                              diis (error)   =   .1912387E-11

 cycle #   15, energy =   -75.8986849983      |delta E|      =   .1644196E-10
                                              max |delta P|  =   .3007150E-07
                                              diis (error)   =   .1168878E-13

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

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

           gives :         total energy =      -75.8989718652



 dipole moment :                 atomic units               debyes

                      x-axis :      .522522                1.328128
                      y-axis :      .676307                1.719013
                      z-axis :      .000059                 .000149

                      total  :      .854646                2.172310




 geometry number  14 of the vibrational analysis

 atom #   1        -.0038101   -.0049731    .0000000
 atom #   2         .9692717   -.0080563    .0000000
 atom #   3        -.2480754    .9370463    .0000000



 cycle #    1, energy =   -75.8936717222      |delta E|      =   .7589367E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -75.8959480569      |delta E|      =   .2276335E-02
                                              max |delta P|  =   .6982783E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -75.8964814340      |delta E|      =   .5333771E-03
                                              max |delta P|  =   .1777143E-03
                                              diis (error)   =   .1201984E-06

 cycle #    4, energy =   -75.8986984164      |delta E|      =   .2216982E-02
                                              max |delta P|  =   .4475603E-04
                                              diis (error)   =   .1363027E-07

 cycle #    5, energy =   -75.8986984313      |delta E|      =   .1487736E-07
                                              max |delta P|  =   .1787164E-04
                                              diis (error)   =   .7414380E-07

 cycle #    6, energy =   -75.8986984337      |delta E|      =   .2407901E-08
                                              max |delta P|  =   .1555587E-04
                                              diis (error)   =   .4308256E-07

 cycle #    7, energy =   -75.8986984310      |delta E|      =   .2649656E-08
                                              max |delta P|  =   .1198653E-04
                                              diis (error)   =   .2542297E-07

 cycle #    8, energy =   -75.8986984202      |delta E|      =   .1084284E-07
                                              max |delta P|  =   .2146963E-04
                                              diis (error)   =   .1543911E-07

 cycle #    9, energy =   -75.8986983746      |delta E|      =   .4557491E-07
                                              max |delta P|  =   .3424943E-04
                                              diis (error)   =   .4986682E-08

 cycle #   10, energy =   -75.8986983692      |delta E|      =   .5399812E-08
                                              max |delta P|  =   .1157325E-04
                                              diis (error)   =   .1238802E-08

 cycle #   11, energy =   -75.8986983749      |delta E|      =   .5727145E-08
                                              max |delta P|  =   .4260923E-05
                                              diis (error)   =   .9870199E-10

 cycle #   12, energy =   -75.8986983738      |delta E|      =   .1155271E-08
                                              max |delta P|  =   .1955528E-05
                                              diis (error)   =   .7506769E-10

 cycle #   13, energy =   -75.8986983734      |delta E|      =   .3602167E-09
                                              max |delta P|  =   .1287614E-05
                                              diis (error)   =   .1749050E-10

 cycle #   14, energy =   -75.8986983731      |delta E|      =   .3062297E-09
                                              max |delta P|  =   .7734430E-06
                                              diis (error)   =   .1370435E-10

 cycle #   15, energy =   -75.8986983734      |delta E|      =   .2516742E-09
                                              max |delta P|  =   .2776992E-06
                                              diis (error)   =   .2108565E-11

 cycle #   16, energy =   -75.8986983734      |delta E|      =   .4902745E-11
                                              max |delta P|  =   .1802164E-07
                                              diis (error)   =   .2679709E-14

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

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

           gives :         total energy =      -75.8989872453



 dipole moment :                 atomic units               debyes

                      x-axis :      .523586                1.330832
                      y-axis :      .674690                1.714905
                      z-axis :      .000061                 .000155

                      total  :      .854019                2.170717




 geometry number  15 of the vibrational analysis

 atom #   1        -.0038101   -.0049731    .0000000
 atom #   2         .9692717   -.0055563   -.0025000
 atom #   3        -.2480754    .9370463    .0000000



 cycle #    1, energy =   -75.8987940390      |delta E|      =   .7589879E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -75.8988182764      |delta E|      =   .2423741E-04
                                              max |delta P|  =   .6240864E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -75.8987652799      |delta E|      =   .5299652E-04
                                              max |delta P|  =   .3995065E-04
                                              diis (error)   =   .6846322E-08

 cycle #    4, energy =   -75.8986908193      |delta E|      =   .7446062E-04
                                              max |delta P|  =   .1788091E-04
                                              diis (error)   =   .1859116E-08

 cycle #    5, energy =   -75.8986908143      |delta E|      =   .4945406E-08
                                              max |delta P|  =   .4484694E-05
                                              diis (error)   =   .1359784E-07

 cycle #    6, energy =   -75.8986908091      |delta E|      =   .5198672E-08
                                              max |delta P|  =   .4319240E-05
                                              diis (error)   =   .1060923E-07

 cycle #    7, energy =   -75.8986908042      |delta E|      =   .4954771E-08
                                              max |delta P|  =   .3849894E-05
                                              diis (error)   =   .8089320E-08

 cycle #    8, energy =   -75.8986908049      |delta E|      =   .7040626E-09
                                              max |delta P|  =   .8618504E-06
                                              diis (error)   =   .6147238E-08

 cycle #    9, energy =   -75.8986907412      |delta E|      =   .6370529E-07
                                              max |delta P|  =   .3835113E-04
                                              diis (error)   =   .6375804E-08

 cycle #   10, energy =   -75.8986907594      |delta E|      =   .1826072E-07
                                              max |delta P|  =   .1050203E-04
                                              diis (error)   =   .1794506E-08

 cycle #   11, energy =   -75.8986907613      |delta E|      =   .1849955E-08
                                              max |delta P|  =   .6133382E-05
                                              diis (error)   =   .2817962E-09

 cycle #   12, energy =   -75.8986907617      |delta E|      =   .3782361E-09
                                              max |delta P|  =   .3553503E-05
                                              diis (error)   =   .4224885E-09

 cycle #   13, energy =   -75.8986907611      |delta E|      =   .6264287E-09
                                              max |delta P|  =   .4932951E-06
                                              diis (error)   =   .3696511E-11

 cycle #   14, energy =   -75.8986907613      |delta E|      =   .2234373E-09
                                              max |delta P|  =   .1471790E-06
                                              diis (error)   =   .6451789E-12

 cycle #   15, energy =   -75.8986907613      |delta E|      =   .6394885E-12
                                              max |delta P|  =   .1314252E-07
                                              diis (error)   =   .1222200E-14

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

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

           gives :         total energy =      -75.8989811632



 dipole moment :                 atomic units               debyes

                      x-axis :      .523299                1.330103
                      y-axis :      .676116                1.718528
                      z-axis :     -.001735                -.004411

                      total  :      .854972                2.173139




 geometry number  16 of the vibrational analysis

 atom #   1        -.0038101   -.0049731    .0000000
 atom #   2         .9692717   -.0055563    .0000000
 atom #   3        -.2505754    .9370463    .0000000



 cycle #    1, energy =   -75.8973963294      |delta E|      =   .7589740E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -75.8979402760      |delta E|      =   .5439466E-03
                                              max |delta P|  =   .6238793E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -75.8981077910      |delta E|      =   .1675150E-03
                                              max |delta P|  =   .2881192E-04
                                              diis (error)   =   .7014698E-08

 cycle #    4, energy =   -75.8986989234      |delta E|      =   .5911323E-03
                                              max |delta P|  =   .1190108E-04
                                              diis (error)   =   .2336971E-08

 cycle #    5, energy =   -75.8986989337      |delta E|      =   .1039125E-07
                                              max |delta P|  =   .5765613E-05
                                              diis (error)   =   .2106071E-07

 cycle #    6, energy =   -75.8986989373      |delta E|      =   .3589378E-08
                                              max |delta P|  =   .2197826E-05
                                              diis (error)   =   .1514876E-07

 cycle #    7, energy =   -75.8986989416      |delta E|      =   .4307267E-08
                                              max |delta P|  =   .2855867E-05
                                              diis (error)   =   .1320544E-07

 cycle #    8, energy =   -75.8986989562      |delta E|      =   .1460897E-07
                                              max |delta P|  =   .1020166E-04
                                              diis (error)   =   .1093100E-07

 cycle #    9, energy =   -75.8986989782      |delta E|      =   .2196803E-07
                                              max |delta P|  =   .2873742E-04
                                              diis (error)   =   .4476132E-08

 cycle #   10, energy =   -75.8986989677      |delta E|      =   .1046584E-07
                                              max |delta P|  =   .5865429E-05
                                              diis (error)   =   .1423949E-08

 cycle #   11, energy =   -75.8986989665      |delta E|      =   .1294339E-08
                                              max |delta P|  =   .2964735E-05
                                              diis (error)   =   .5181509E-10

 cycle #   12, energy =   -75.8986989673      |delta E|      =   .8513581E-09
                                              max |delta P|  =   .1680535E-05
                                              diis (error)   =   .1380727E-09

 cycle #   13, energy =   -75.8986989678      |delta E|      =   .5044711E-09
                                              max |delta P|  =   .3136213E-06
                                              diis (error)   =   .2173983E-11

 cycle #   14, energy =   -75.8986989677      |delta E|      =   .1247713E-09
                                              max |delta P|  =   .1112919E-06
                                              diis (error)   =   .4687963E-12

 cycle #   15, energy =   -75.8986989677      |delta E|      =   .1101341E-10
                                              max |delta P|  =   .5312657E-08
                                              diis (error)   =   .4682052E-15

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

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

           gives :         total energy =      -75.8989872291



 dipole moment :                 atomic units               debyes

                      x-axis :      .521799                1.326290
                      y-axis :      .676212                1.718772
                      z-axis :      .000059                 .000149

                      total  :      .854129                2.170995




 geometry number  17 of the vibrational analysis

 atom #   1        -.0038101   -.0049731    .0000000
 atom #   2         .9692717   -.0055563    .0000000
 atom #   3        -.2480754    .9345463    .0000000



 cycle #    1, energy =   -75.9046450867      |delta E|      =   .7590465E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -75.9018955469      |delta E|      =   .2749540E-02
                                              max |delta P|  =   .8730086E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -75.9012869967      |delta E|      =   .6085502E-03
                                              max |delta P|  =   .2205246E-03
                                              diis (error)   =   .1844416E-06

 cycle #    4, energy =   -75.8986881517      |delta E|      =   .2598845E-02
                                              max |delta P|  =   .7098062E-04
                                              diis (error)   =   .1881113E-07

 cycle #    5, energy =   -75.8986881869      |delta E|      =   .3521050E-07
                                              max |delta P|  =   .1484401E-04
                                              diis (error)   =   .6446371E-07

 cycle #    6, energy =   -75.8986882059      |delta E|      =   .1901584E-07
                                              max |delta P|  =   .8457580E-05
                                              diis (error)   =   .4424528E-07

 cycle #    7, energy =   -75.8986883530      |delta E|      =   .1470719E-06
                                              max |delta P|  =   .6999086E-04
                                              diis (error)   =   .3479368E-07

 cycle #    8, energy =   -75.8986883547      |delta E|      =   .1791861E-08
                                              max |delta P|  =   .8527717E-05
                                              diis (error)   =   .1193521E-08

 cycle #    9, energy =   -75.8986883501      |delta E|      =   .4605795E-08
                                              max |delta P|  =   .3172722E-05
                                              diis (error)   =   .2483784E-09

 cycle #   10, energy =   -75.8986883504      |delta E|      =   .2491447E-09
                                              max |delta P|  =   .5250731E-06
                                              diis (error)   =   .5191201E-11

 cycle #   11, energy =   -75.8986883504      |delta E|      =   .7943868E-11
                                              max |delta P|  =   .1375388E-06
                                              diis (error)   =   .1974322E-12

 cycle #   12, energy =   -75.8986883504      |delta E|      =   .2259526E-11
                                              max |delta P|  =   .1956701E-07
                                              diis (error)   =   .5035486E-14

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

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

           gives :         total energy =      -75.8989744838



 dipole moment :                 atomic units               debyes

                      x-axis :      .523304                1.330115
                      y-axis :      .675410                1.716735
                      z-axis :      .000058                 .000148

                      total  :      .854416                2.171724




 geometry number  18 of the vibrational analysis

 atom #   1        -.0038101   -.0049731    .0000000
 atom #   2         .9692717   -.0055563    .0000000
 atom #   3        -.2480754    .9370463   -.0025000



 cycle #    1, energy =   -75.8940369378      |delta E|      =   .7589404E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =   -75.8962414033      |delta E|      =   .2204466E-02
                                              max |delta P|  =   .7988501E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -75.8966836832      |delta E|      =   .4422799E-03
                                              max |delta P|  =   .1914307E-03
                                              diis (error)   =   .1410887E-06

 cycle #    4, energy =   -75.8986911775      |delta E|      =   .2007494E-02
                                              max |delta P|  =   .4881759E-04
                                              diis (error)   =   .1223339E-07

 cycle #    5, energy =   -75.8986911839      |delta E|      =   .6476043E-08
                                              max |delta P|  =   .1663433E-04
                                              diis (error)   =   .4893441E-07

 cycle #    6, energy =   -75.8986911791      |delta E|      =   .4884640E-08
                                              max |delta P|  =   .2146266E-04
                                              diis (error)   =   .2798228E-07

 cycle #    7, energy =   -75.8986911439      |delta E|      =   .3519682E-07
                                              max |delta P|  =   .4158784E-04
                                              diis (error)   =   .1214325E-07

 cycle #    8, energy =   -75.8986911328      |delta E|      =   .1100878E-07
                                              max |delta P|  =   .7010091E-05
                                              diis (error)   =   .3457858E-08

 cycle #    9, energy =   -75.8986911196      |delta E|      =   .1327815E-07
                                              max |delta P|  =   .1057361E-04
                                              diis (error)   =   .1986800E-09

 cycle #   10, energy =   -75.8986911229      |delta E|      =   .3317965E-08
                                              max |delta P|  =   .2333118E-05
                                              diis (error)   =   .2384856E-10

 cycle #   11, energy =   -75.8986911226      |delta E|      =   .2578133E-09
                                              max |delta P|  =   .8029782E-06
                                              diis (error)   =   .4364055E-11

 cycle #   12, energy =   -75.8986911226      |delta E|      =   .6095036E-10
                                              max |delta P|  =   .3106556E-06
                                              diis (error)   =   .2039911E-11

 cycle #   13, energy =   -75.8986911226      |delta E|      =   .2810907E-10
                                              max |delta P|  =   .1042360E-06
                                              diis (error)   =   .3202387E-12

 cycle #   14, energy =   -75.8986911226      |delta E|      =   .7858603E-11
                                              max |delta P|  =   .2556414E-08
                                              diis (error)   =   .1543539E-15

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

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

           gives :         total energy =      -75.8989811949



 dipole moment :                 atomic units               debyes

                      x-axis :      .523301                1.330109
                      y-axis :      .676112                1.718519
                      z-axis :     -.001737                -.004415

                      total  :      .854971                2.173135




 normal mode #   7

      real frequency       :        1563.612 1/cm
      infrared intensity   :          88.976 km/mol

      atom #    x-coordinate    y-coordinate    z-coordinate (bohr * amu**0.5)

         1         -.166952        -.215659         .000001
         2          .008786         .680276        -.000001
         3          .656330         .178875        -.000003



 normal mode #   8

      real frequency       :        3725.014 1/cm
      infrared intensity   :           8.893 km/mol

      atom #    x-coordinate    y-coordinate    z-coordinate (bohr * amu**0.5)

         1         -.117188        -.154270         .000000
         2          .687556        -.047790         .000000
         3         -.220694         .662378        -.000001



 normal mode #   9

      real frequency       :        3839.523 1/cm
      infrared intensity   :          58.947 km/mol

      atom #    x-coordinate    y-coordinate    z-coordinate (bohr * amu**0.5)

         1          .214558        -.164496         .000000
         2         -.685325         .000705         .000000
         3         -.169439         .654619        -.000002
