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




 infrared spectrum of formaldehyde                                              



 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                =   48
 number of charge density fitting functions       =  114
 number of exchange/correlation fitting functions =  114

 cartesian coordinates (with basis sets):

 c         .0175439    .0000884   -.0002162      a-carbon (4,4;4,4)            
                                                 o-carbon (7111/411/1*)        

 o        1.2338519    .0000241    .0000674      a-oxygen (4,4;4,4)            
                                                 o-oxygen (7111/411/1*)        

 h        -.5756525    .9470712    .0000744      a-hydrogen (3,1;3,1)          
                                                 o-hydrogen (41/1*)            

 h        -.5757433   -.9471837    .0000744      a-hydrogen (3,1;3,1)          
                                                 o-hydrogen (41/1*)            


 distance matrix in angstroms : 

                1 c        2 o        3 h        4 h   

     1 c       .000000   1.216308   1.117434   1.117727
     2 o      1.216308    .000000   2.042353   2.042508
     3 h      1.117434   2.042353    .000000   1.894255
     4 h      1.117727   2.042508   1.894255    .000000





 geometry number   1 of the vibrational analysis

 atom #   1         .0200439    .0000884   -.0002162
 atom #   2        1.2338519    .0000241    .0000674
 atom #   3        -.5756525    .9470712    .0000744
 atom #   4        -.5757433   -.9471837    .0000744



 cycle #    1, energy =   -55.0741730832      |delta E|      =   .5507417E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -114.2956446846      |delta E|      =   .5922147E+02
                                              max |delta P|  =   .1083005E+01
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -114.1330397926      |delta E|      =   .1626049E+00
                                              max |delta P|  =   .8057857E-02
                                              diis (error)   =   .4940538E-02

 cycle #    4, energy =  -114.0102465587      |delta E|      =   .1227932E+00
                                              max |delta P|  =   .5835738E-02
                                              diis (error)   =   .2655444E-02

 cycle #    5, energy =  -113.9173215945      |delta E|      =   .9292496E-01
                                              max |delta P|  =   .4248482E-02
                                              diis (error)   =   .1426707E-02

 cycle #    6, energy =  -113.6310393022      |delta E|      =   .2862823E+00
                                              max |delta P|  =   .1380037E-02
                                              diis (error)   =   .7671302E-03

 cycle #    7, energy =  -113.6364554333      |delta E|      =   .5416131E-02
                                              max |delta P|  =   .1384181E-01
                                              diis (error)   =   .1531197E-01

 cycle #    8, energy =  -113.6318926931      |delta E|      =   .4562740E-02
                                              max |delta P|  =   .2245184E-03
                                              diis (error)   =   .4755878E-05

 cycle #    9, energy =  -113.6318938404      |delta E|      =   .1147348E-05
                                              max |delta P|  =   .1502069E-03
                                              diis (error)   =   .9863514E-04

 cycle #   10, energy =  -113.6318943952      |delta E|      =   .5547297E-06
                                              max |delta P|  =   .3259552E-04
                                              diis (error)   =   .7200176E-04

 cycle #   11, energy =  -113.6318955552      |delta E|      =   .1159983E-05
                                              max |delta P|  =   .1956510E-03
                                              diis (error)   =   .6895874E-04

 cycle #   12, energy =  -113.6318922345      |delta E|      =   .3320607E-05
                                              max |delta P|  =   .1879111E-03
                                              diis (error)   =   .4166673E-04

 cycle #   13, energy =  -113.6319005994      |delta E|      =   .8364843E-05
                                              max |delta P|  =   .1048867E-02
                                              diis (error)   =   .6353028E-04

 cycle #   14, energy =  -113.6319005512      |delta E|      =   .4819134E-07
                                              max |delta P|  =   .2954492E-03
                                              diis (error)   =   .5071408E-06

 cycle #   15, energy =  -113.6319008442      |delta E|      =   .2929902E-06
                                              max |delta P|  =   .1448398E-03
                                              diis (error)   =   .5514937E-07

 cycle #   16, energy =  -113.6319007266      |delta E|      =   .1175402E-06
                                              max |delta P|  =   .9888800E-04
                                              diis (error)   =   .1232087E-06

 cycle #   17, energy =  -113.6319008179      |delta E|      =   .9126333E-07
                                              max |delta P|  =   .5099554E-04
                                              diis (error)   =   .6773387E-08

 cycle #   18, energy =  -113.6319007933      |delta E|      =   .2462161E-07
                                              max |delta P|  =   .1888094E-04
                                              diis (error)   =   .3107745E-07

 cycle #   19, energy =  -113.6319006640      |delta E|      =   .1292751E-06
                                              max |delta P|  =   .5392895E-04
                                              diis (error)   =   .7786450E-08

 cycle #   20, energy =  -113.6319007532      |delta E|      =   .8920838E-07
                                              max |delta P|  =   .3263023E-04
                                              diis (error)   =   .2189031E-07

 cycle #   21, energy =  -113.6319007667      |delta E|      =   .1348357E-07
                                              max |delta P|  =   .6087308E-05
                                              diis (error)   =   .8353482E-10

 cycle #   22, energy =  -113.6319007591      |delta E|      =   .7645212E-08
                                              max |delta P|  =   .3529926E-05
                                              diis (error)   =   .2520157E-09

 cycle #   23, energy =  -113.6319007586      |delta E|      =   .4864660E-09
                                              max |delta P|  =   .4742828E-06
                                              diis (error)   =   .1074062E-11

 cycle #   24, energy =  -113.6319007585      |delta E|      =   .7173639E-10
                                              max |delta P|  =   .1043853E-06
                                              diis (error)   =   .1586767E-12

 cycle #   25, energy =  -113.6319007585      |delta E|      =   .1369926E-10
                                              max |delta P|  =   .7700745E-08
                                              diis (error)   =   .7601715E-15

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

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

           gives :         total energy =     -113.6329105119



 dipole moment :                 atomic units               debyes

                      x-axis :     -.963012               -2.447751
                      y-axis :     -.000031                -.000078
                      z-axis :     -.000163                -.000414

                      total  :      .963012                2.447751




 geometry number   2 of the vibrational analysis

 atom #   1         .0175439    .0025884   -.0002162
 atom #   2        1.2338519    .0000241    .0000674
 atom #   3        -.5756525    .9470712    .0000744
 atom #   4        -.5757433   -.9471837    .0000744



 cycle #    1, energy =  -113.6318250641      |delta E|      =   .1136318E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -113.6327088335      |delta E|      =   .8837694E-03
                                              max |delta P|  =   .1242470E-02
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -113.6325607655      |delta E|      =   .1480680E-03
                                              max |delta P|  =   .3951035E-03
                                              diis (error)   =   .2014253E-06

 cycle #    4, energy =  -113.6318116505      |delta E|      =   .7491151E-03
                                              max |delta P|  =   .6662061E-04
                                              diis (error)   =   .4233369E-07

 cycle #    5, energy =  -113.6318117800      |delta E|      =   .1295222E-06
                                              max |delta P|  =   .2796922E-04
                                              diis (error)   =   .3006898E-06

 cycle #    6, energy =  -113.6318118032      |delta E|      =   .2319410E-07
                                              max |delta P|  =   .5447100E-05
                                              diis (error)   =   .2149221E-06

 cycle #    7, energy =  -113.6318124313      |delta E|      =   .6280662E-06
                                              max |delta P|  =   .1919003E-03
                                              diis (error)   =   .2018391E-06

 cycle #    8, energy =  -113.6318124438      |delta E|      =   .1258269E-07
                                              max |delta P|  =   .1214377E-04
                                              diis (error)   =   .1024816E-07

 cycle #    9, energy =  -113.6318125164      |delta E|      =   .7260252E-07
                                              max |delta P|  =   .2776300E-04
                                              diis (error)   =   .1724522E-08

 cycle #   10, energy =  -113.6318124917      |delta E|      =   .2474508E-07
                                              max |delta P|  =   .1238154E-04
                                              diis (error)   =   .2889727E-08

 cycle #   11, energy =  -113.6318124909      |delta E|      =   .7855760E-09
                                              max |delta P|  =   .3795407E-05
                                              diis (error)   =   .3268944E-10

 cycle #   12, energy =  -113.6318124894      |delta E|      =   .1524313E-08
                                              max |delta P|  =   .1200163E-05
                                              diis (error)   =   .2191944E-10

 cycle #   13, energy =  -113.6318124895      |delta E|      =   .1633964E-09
                                              max |delta P|  =   .9343672E-07
                                              diis (error)   =   .3875334E-13

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

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

           gives :         total energy =     -113.6328351913



 dipole moment :                 atomic units               debyes

                      x-axis :     -.967617               -2.459456
                      y-axis :      .003451                 .008771
                      z-axis :     -.000177                -.000450

                      total  :      .967623                2.459472




 geometry number   3 of the vibrational analysis

 atom #   1         .0175439    .0000884    .0022838
 atom #   2        1.2338519    .0000241    .0000674
 atom #   3        -.5756525    .9470712    .0000744
 atom #   4        -.5757433   -.9471837    .0000744



 cycle #    1, energy =  -113.6320143952      |delta E|      =   .1136320E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -113.6319644360      |delta E|      =   .4995917E-04
                                              max |delta P|  =   .1164198E-02
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -113.6319350990      |delta E|      =   .2933705E-04
                                              max |delta P|  =   .3560942E-03
                                              diis (error)   =   .2226176E-06

 cycle #    4, energy =  -113.6318264468      |delta E|      =   .1086521E-03
                                              max |delta P|  =   .1695180E-03
                                              diis (error)   =   .7110491E-07

 cycle #    5, energy =  -113.6318268103      |delta E|      =   .3634991E-06
                                              max |delta P|  =   .1001279E-03
                                              diis (error)   =   .4852531E-06

 cycle #    6, energy =  -113.6318270176      |delta E|      =   .2072099E-06
                                              max |delta P|  =   .8253925E-04
                                              diis (error)   =   .2364264E-06

 cycle #    7, energy =  -113.6318271697      |delta E|      =   .1521930E-06
                                              max |delta P|  =   .9212781E-04
                                              diis (error)   =   .1034568E-06

 cycle #    8, energy =  -113.6318271770      |delta E|      =   .7290765E-08
                                              max |delta P|  =   .4241280E-04
                                              diis (error)   =   .2094634E-07

 cycle #    9, energy =  -113.6318272090      |delta E|      =   .3197252E-07
                                              max |delta P|  =   .9451859E-04
                                              diis (error)   =   .7860025E-08

 cycle #   10, energy =  -113.6318271898      |delta E|      =   .1924360E-07
                                              max |delta P|  =   .2461686E-04
                                              diis (error)   =   .7870560E-08

 cycle #   11, energy =  -113.6318271776      |delta E|      =   .1213490E-07
                                              max |delta P|  =   .1422265E-04
                                              diis (error)   =   .6581980E-09

 cycle #   12, energy =  -113.6318271831      |delta E|      =   .5424425E-08
                                              max |delta P|  =   .4873002E-05
                                              diis (error)   =   .8567008E-10

 cycle #   13, energy =  -113.6318271835      |delta E|      =   .4907861E-09
                                              max |delta P|  =   .1896212E-05
                                              diis (error)   =   .1857166E-10

 cycle #   14, energy =  -113.6318271813      |delta E|      =   .2268877E-08
                                              max |delta P|  =   .1117474E-05
                                              diis (error)   =   .1746523E-10

 cycle #   15, energy =  -113.6318271824      |delta E|      =   .1100346E-08
                                              max |delta P|  =   .4016489E-06
                                              diis (error)   =   .2507360E-11

 cycle #   16, energy =  -113.6318271822      |delta E|      =   .1535909E-09
                                              max |delta P|  =   .1010258E-06
                                              diis (error)   =   .8523351E-13

 cycle #   17, energy =  -113.6318271823      |delta E|      =   .1071214E-09
                                              max |delta P|  =   .4977134E-07
                                              diis (error)   =   .3873793E-13

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

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

           gives :         total energy =     -113.6328396390



 dipole moment :                 atomic units               debyes

                      x-axis :     -.967618               -2.459458
                      y-axis :     -.000037                -.000093
                      z-axis :      .000406                 .001031

                      total  :      .967618                2.459458




 geometry number   4 of the vibrational analysis

 atom #   1         .0175439    .0000884   -.0002162
 atom #   2        1.2363519    .0000241    .0000674
 atom #   3        -.5756525    .9470712    .0000744
 atom #   4        -.5757433   -.9471837    .0000744



 cycle #    1, energy =  -113.6245955938      |delta E|      =   .1136246E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -113.6279540829      |delta E|      =   .3358489E-02
                                              max |delta P|  =   .1165128E-02
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -113.6289068379      |delta E|      =   .9527550E-03
                                              max |delta P|  =   .5606196E-03
                                              diis (error)   =   .6728942E-06

 cycle #    4, energy =  -113.6317426584      |delta E|      =   .2835820E-02
                                              max |delta P|  =   .2005010E-03
                                              diis (error)   =   .1281171E-06

 cycle #    5, energy =  -113.6317428036      |delta E|      =   .1451253E-06
                                              max |delta P|  =   .3500288E-04
                                              diis (error)   =   .5972649E-06

 cycle #    6, energy =  -113.6317431803      |delta E|      =   .3767013E-06
                                              max |delta P|  =   .1314160E-03
                                              diis (error)   =   .4608237E-06

 cycle #    7, energy =  -113.6317433174      |delta E|      =   .1371573E-06
                                              max |delta P|  =   .8717121E-04
                                              diis (error)   =   .1115427E-06

 cycle #    8, energy =  -113.6317433937      |delta E|      =   .7626986E-07
                                              max |delta P|  =   .7911767E-04
                                              diis (error)   =   .2185629E-07

 cycle #    9, energy =  -113.6317434646      |delta E|      =   .7088806E-07
                                              max |delta P|  =   .2105801E-04
                                              diis (error)   =   .1138253E-08

 cycle #   10, energy =  -113.6317434334      |delta E|      =   .3112990E-07
                                              max |delta P|  =   .1452402E-04
                                              diis (error)   =   .6609899E-09

 cycle #   11, energy =  -113.6317434540      |delta E|      =   .2058763E-07
                                              max |delta P|  =   .9183768E-05
                                              diis (error)   =   .1494073E-08

 cycle #   12, energy =  -113.6317434485      |delta E|      =   .5567642E-08
                                              max |delta P|  =   .2362497E-05
                                              diis (error)   =   .1238600E-10

 cycle #   13, energy =  -113.6317434507      |delta E|      =   .2255774E-08
                                              max |delta P|  =   .1194039E-05
                                              diis (error)   =   .5328151E-10

 cycle #   14, energy =  -113.6317434519      |delta E|      =   .1206217E-08
                                              max |delta P|  =   .4531147E-06
                                              diis (error)   =   .5356957E-11

 cycle #   15, energy =  -113.6317434521      |delta E|      =   .1481055E-09
                                              max |delta P|  =   .1290942E-06
                                              diis (error)   =   .1875040E-12

 cycle #   16, energy =  -113.6317434520      |delta E|      =   .9404744E-10
                                              max |delta P|  =   .4894220E-07
                                              diis (error)   =   .4407415E-13

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

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

           gives :         total energy =     -113.6327568566



 dipole moment :                 atomic units               debyes

                      x-axis :     -.971703               -2.469841
                      y-axis :     -.000035                -.000088
                      z-axis :     -.000165                -.000418

                      total  :      .971703                2.469841




 geometry number   5 of the vibrational analysis

 atom #   1         .0175439    .0000884   -.0002162
 atom #   2        1.2338519    .0025241    .0000674
 atom #   3        -.5756525    .9470712    .0000744
 atom #   4        -.5757433   -.9471837    .0000744



 cycle #    1, energy =  -113.6390315942      |delta E|      =   .1136390E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -113.6356466111      |delta E|      =   .3384983E-02
                                              max |delta P|  =   .7516343E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -113.6346919039      |delta E|      =   .9547072E-03
                                              max |delta P|  =   .5551674E-03
                                              diis (error)   =   .5140705E-06

 cycle #    4, energy =  -113.6318274359      |delta E|      =   .2864468E-02
                                              max |delta P|  =   .9716311E-04
                                              diis (error)   =   .8254892E-07

 cycle #    5, energy =  -113.6318276733      |delta E|      =   .2374177E-06
                                              max |delta P|  =   .4906278E-04
                                              diis (error)   =   .4186131E-06

 cycle #    6, energy =  -113.6318277052      |delta E|      =   .3182774E-07
                                              max |delta P|  =   .1481060E-04
                                              diis (error)   =   .1458910E-06

 cycle #    7, energy =  -113.6318277122      |delta E|      =   .6983470E-08
                                              max |delta P|  =   .1153780E-04
                                              diis (error)   =   .9645212E-07

 cycle #    8, energy =  -113.6318277441      |delta E|      =   .3194654E-07
                                              max |delta P|  =   .2003872E-04
                                              diis (error)   =   .6695167E-07

 cycle #    9, energy =  -113.6318276871      |delta E|      =   .5701759E-07
                                              max |delta P|  =   .5359751E-04
                                              diis (error)   =   .2479080E-07

 cycle #   10, energy =  -113.6318276915      |delta E|      =   .4393655E-08
                                              max |delta P|  =   .3156799E-04
                                              diis (error)   =   .1212294E-07

 cycle #   11, energy =  -113.6318276442      |delta E|      =   .4729546E-07
                                              max |delta P|  =   .2766475E-04
                                              diis (error)   =   .2844338E-08

 cycle #   12, energy =  -113.6318276976      |delta E|      =   .5343531E-07
                                              max |delta P|  =   .2335609E-04
                                              diis (error)   =   .6148801E-08

 cycle #   13, energy =  -113.6318276775      |delta E|      =   .2016665E-07
                                              max |delta P|  =   .9449789E-05
                                              diis (error)   =   .9257064E-09

 cycle #   14, energy =  -113.6318276838      |delta E|      =   .6392696E-08
                                              max |delta P|  =   .3354290E-05
                                              diis (error)   =   .2113005E-09

 cycle #   15, energy =  -113.6318276840      |delta E|      =   .1319336E-09
                                              max |delta P|  =   .7302216E-07
                                              diis (error)   =   .6289348E-13

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

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

           gives :         total energy =     -113.6328408816



 dipole moment :                 atomic units               debyes

                      x-axis :     -.967623               -2.459472
                      y-axis :     -.002001                -.005086
                      z-axis :     -.000162                -.000412

                      total  :      .967625                2.459477




 geometry number   6 of the vibrational analysis

 atom #   1         .0175439    .0000884   -.0002162
 atom #   2        1.2338519    .0000241    .0025674
 atom #   3        -.5756525    .9470712    .0000744
 atom #   4        -.5757433   -.9471837    .0000744



 cycle #    1, energy =  -113.6317139644      |delta E|      =   .1136317E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -113.6317494051      |delta E|      =   .3544071E-04
                                              max |delta P|  =   .9847521E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -113.6317648144      |delta E|      =   .1540923E-04
                                              max |delta P|  =   .1598369E-03
                                              diis (error)   =   .9393959E-07

 cycle #    4, energy =  -113.6318223233      |delta E|      =   .5750896E-04
                                              max |delta P|  =   .7666323E-04
                                              diis (error)   =   .3135232E-07

 cycle #    5, energy =  -113.6318223388      |delta E|      =   .1546485E-07
                                              max |delta P|  =   .1080711E-04
                                              diis (error)   =   .2231932E-06

 cycle #    6, energy =  -113.6318223784      |delta E|      =   .3959738E-07
                                              max |delta P|  =   .4083809E-04
                                              diis (error)   =   .1943124E-06

 cycle #    7, energy =  -113.6318223915      |delta E|      =   .1315979E-07
                                              max |delta P|  =   .4160642E-04
                                              diis (error)   =   .1046401E-06

 cycle #    8, energy =  -113.6318223637      |delta E|      =   .2782207E-07
                                              max |delta P|  =   .5828911E-04
                                              diis (error)   =   .4450415E-07

 cycle #    9, energy =  -113.6318223370      |delta E|      =   .2675964E-07
                                              max |delta P|  =   .5291334E-04
                                              diis (error)   =   .3964907E-08

 cycle #   10, energy =  -113.6318223704      |delta E|      =   .3348833E-07
                                              max |delta P|  =   .1468164E-04
                                              diis (error)   =   .2596627E-08

 cycle #   11, energy =  -113.6318223618      |delta E|      =   .8622521E-08
                                              max |delta P|  =   .3432053E-05
                                              diis (error)   =   .7864214E-10

 cycle #   12, energy =  -113.6318223662      |delta E|      =   .4374755E-08
                                              max |delta P|  =   .1713293E-05
                                              diis (error)   =   .2645232E-10

 cycle #   13, energy =  -113.6318223631      |delta E|      =   .3046551E-08
                                              max |delta P|  =   .1194326E-05
                                              diis (error)   =   .6359111E-11

 cycle #   14, energy =  -113.6318223647      |delta E|      =   .1542730E-08
                                              max |delta P|  =   .7369910E-06
                                              diis (error)   =   .9506390E-11

 cycle #   15, energy =  -113.6318223647      |delta E|      =   .2157208E-10
                                              max |delta P|  =   .4392300E-07
                                              diis (error)   =   .4125523E-13

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

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

           gives :         total energy =     -113.6328422641



 dipole moment :                 atomic units               debyes

                      x-axis :     -.967632               -2.459495
                      y-axis :     -.000034                -.000087
                      z-axis :     -.001686                -.004285

                      total  :      .967634                2.459499




 geometry number   7 of the vibrational analysis

 atom #   1         .0175439    .0000884   -.0002162
 atom #   2        1.2338519    .0000241    .0000674
 atom #   3        -.5731525    .9470712    .0000744
 atom #   4        -.5757433   -.9471837    .0000744



 cycle #    1, energy =  -113.6355035011      |delta E|      =   .1136355E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -113.6342323673      |delta E|      =   .1271134E-02
                                              max |delta P|  =   .9848789E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -113.6336668649      |delta E|      =   .5655024E-03
                                              max |delta P|  =   .1603512E-03
                                              diis (error)   =   .9862741E-07

 cycle #    4, energy =  -113.6318174417      |delta E|      =   .1849423E-02
                                              max |delta P|  =   .7467960E-04
                                              diis (error)   =   .2619332E-07

 cycle #    5, energy =  -113.6318174485      |delta E|      =   .6816890E-08
                                              max |delta P|  =   .1649827E-05
                                              diis (error)   =   .1752747E-06

 cycle #    6, energy =  -113.6318174767      |delta E|      =   .2818982E-07
                                              max |delta P|  =   .6815674E-05
                                              diis (error)   =   .1715024E-06

 cycle #    7, energy =  -113.6318175110      |delta E|      =   .3437700E-07
                                              max |delta P|  =   .9021368E-05
                                              diis (error)   =   .1560711E-06

 cycle #    8, energy =  -113.6318177061      |delta E|      =   .1950697E-06
                                              max |delta P|  =   .5685522E-04
                                              diis (error)   =   .1379727E-06

 cycle #    9, energy =  -113.6318179811      |delta E|      =   .2749806E-06
                                              max |delta P|  =   .1707205E-03
                                              diis (error)   =   .4692989E-07

 cycle #   10, energy =  -113.6318179713      |delta E|      =   .9805774E-08
                                              max |delta P|  =   .3678164E-04
                                              diis (error)   =   .4919262E-07

 cycle #   11, energy =  -113.6318179167      |delta E|      =   .5460572E-07
                                              max |delta P|  =   .3456318E-04
                                              diis (error)   =   .5278210E-08

 cycle #   12, energy =  -113.6318179462      |delta E|      =   .2954650E-07
                                              max |delta P|  =   .1522938E-04
                                              diis (error)   =   .2770411E-08

 cycle #   13, energy =  -113.6318179262      |delta E|      =   .2002514E-07
                                              max |delta P|  =   .1230748E-04
                                              diis (error)   =   .3417369E-09

 cycle #   14, energy =  -113.6318179369      |delta E|      =   .1073374E-07
                                              max |delta P|  =   .4637839E-05
                                              diis (error)   =   .7718343E-09

 cycle #   15, energy =  -113.6318179466      |delta E|      =   .9690893E-08
                                              max |delta P|  =   .6572420E-05
                                              diis (error)   =   .9717029E-10

 cycle #   16, energy =  -113.6318179445      |delta E|      =   .2171845E-08
                                              max |delta P|  =   .9081000E-06
                                              diis (error)   =   .2209650E-09

 cycle #   17, energy =  -113.6318179441      |delta E|      =   .3972502E-09
                                              max |delta P|  =   .7902518E-06
                                              diis (error)   =   .1276963E-09

 cycle #   18, energy =  -113.6318179408      |delta E|      =   .3219554E-08
                                              max |delta P|  =   .1408407E-05
                                              diis (error)   =   .8200959E-10

 cycle #   19, energy =  -113.6318179414      |delta E|      =   .5686331E-09
                                              max |delta P|  =   .1445748E-05
                                              diis (error)   =   .1473793E-10

 cycle #   20, energy =  -113.6318179375      |delta E|      =   .3897298E-08
                                              max |delta P|  =   .1795369E-05
                                              diis (error)   =   .1369885E-10

 cycle #   21, energy =  -113.6318179408      |delta E|      =   .3257639E-08
                                              max |delta P|  =   .1400873E-05
                                              diis (error)   =   .2141691E-10

 cycle #   22, energy =  -113.6318179398      |delta E|      =   .1010847E-08
                                              max |delta P|  =   .5946369E-06
                                              diis (error)   =   .3939168E-11

 cycle #   23, energy =  -113.6318179399      |delta E|      =   .1421085E-09
                                              max |delta P|  =   .9943135E-07
                                              diis (error)   =   .1479811E-12

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

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

           gives :         total energy =     -113.6328391145



 dipole moment :                 atomic units               debyes

                      x-axis :     -.967879               -2.460122
                      y-axis :      .000450                 .001144
                      z-axis :     -.000167                -.000425

                      total  :      .967879                2.460122




 geometry number   8 of the vibrational analysis

 atom #   1         .0175439    .0000884   -.0002162
 atom #   2        1.2338519    .0000241    .0000674
 atom #   3        -.5756525    .9495712    .0000744
 atom #   4        -.5757433   -.9471837    .0000744



 cycle #    1, energy =  -113.6237541022      |delta E|      =   .1136238E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -113.6265817991      |delta E|      =   .2827697E-02
                                              max |delta P|  =   .8199047E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -113.6278860679      |delta E|      =   .1304269E-02
                                              max |delta P|  =   .3850609E-03
                                              diis (error)   =   .2713643E-06

 cycle #    4, energy =  -113.6318415916      |delta E|      =   .3955524E-02
                                              max |delta P|  =   .1330700E-03
                                              diis (error)   =   .3159323E-07

 cycle #    5, energy =  -113.6318416219      |delta E|      =   .3029052E-07
                                              max |delta P|  =   .4499298E-04
                                              diis (error)   =   .1397740E-06

 cycle #    6, energy =  -113.6318416208      |delta E|      =   .1059021E-08
                                              max |delta P|  =   .3621091E-04
                                              diis (error)   =   .7093488E-07

 cycle #    7, energy =  -113.6318415944      |delta E|      =   .2641673E-07
                                              max |delta P|  =   .3154983E-04
                                              diis (error)   =   .3464247E-07

 cycle #    8, energy =  -113.6318415195      |delta E|      =   .7488455E-07
                                              max |delta P|  =   .6516518E-04
                                              diis (error)   =   .1499369E-07

 cycle #    9, energy =  -113.6318414765      |delta E|      =   .4305915E-07
                                              max |delta P|  =   .1977291E-04
                                              diis (error)   =   .3656626E-08

 cycle #   10, energy =  -113.6318414667      |delta E|      =   .9710902E-08
                                              max |delta P|  =   .9586460E-05
                                              diis (error)   =   .4921325E-09

 cycle #   11, energy =  -113.6318414874      |delta E|      =   .2066392E-07
                                              max |delta P|  =   .9533850E-05
                                              diis (error)   =   .7500962E-09

 cycle #   12, energy =  -113.6318414768      |delta E|      =   .1063768E-07
                                              max |delta P|  =   .4519580E-05
                                              diis (error)   =   .3054462E-09

 cycle #   13, energy =  -113.6318414792      |delta E|      =   .2392227E-08
                                              max |delta P|  =   .9436955E-06
                                              diis (error)   =   .1624414E-10

 cycle #   14, energy =  -113.6318414791      |delta E|      =   .2918910E-10
                                              max |delta P|  =   .4753284E-07
                                              diis (error)   =   .1976637E-13

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

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

           gives :         total energy =     -113.6328496734



 dipole moment :                 atomic units               debyes

                      x-axis :     -.967020               -2.457938
                      y-axis :     -.000797                -.002027
                      z-axis :     -.000160                -.000408

                      total  :      .967020                2.457938




 geometry number   9 of the vibrational analysis

 atom #   1         .0175439    .0000884   -.0002162
 atom #   2        1.2338519    .0000241    .0000674
 atom #   3        -.5756525    .9470712    .0025744
 atom #   4        -.5757433   -.9471837    .0000744



 cycle #    1, energy =  -113.6362716546      |delta E|      =   .1136363E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -113.6347010726      |delta E|      =   .1570582E-02
                                              max |delta P|  =   .6254331E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -113.6339576951      |delta E|      =   .7433775E-03
                                              max |delta P|  =   .2922100E-03
                                              diis (error)   =   .1389034E-06

 cycle #    4, energy =  -113.6318274346      |delta E|      =   .2130260E-02
                                              max |delta P|  =   .6190211E-04
                                              diis (error)   =   .1565113E-07

 cycle #    5, energy =  -113.6318274997      |delta E|      =   .6501060E-07
                                              max |delta P|  =   .3120706E-04
                                              diis (error)   =   .7639406E-07

 cycle #    6, energy =  -113.6318275233      |delta E|      =   .2366863E-07
                                              max |delta P|  =   .1546735E-04
                                              diis (error)   =   .3007380E-07

 cycle #    7, energy =  -113.6318275491      |delta E|      =   .2576314E-07
                                              max |delta P|  =   .2146242E-04
                                              diis (error)   =   .1634358E-07

 cycle #    8, energy =  -113.6318275788      |delta E|      =   .2974195E-07
                                              max |delta P|  =   .2232114E-04
                                              diis (error)   =   .4996653E-08

 cycle #    9, energy =  -113.6318275951      |delta E|      =   .1626873E-07
                                              max |delta P|  =   .1117977E-04
                                              diis (error)   =   .2556719E-09

 cycle #   10, energy =  -113.6318275984      |delta E|      =   .3276597E-08
                                              max |delta P|  =   .2217506E-05
                                              diis (error)   =   .2470149E-10

 cycle #   11, energy =  -113.6318275934      |delta E|      =   .5015636E-08
                                              max |delta P|  =   .2249104E-05
                                              diis (error)   =   .3650972E-10

 cycle #   12, energy =  -113.6318275956      |delta E|      =   .2208509E-08
                                              max |delta P|  =   .1089687E-05
                                              diis (error)   =   .2193031E-10

 cycle #   13, energy =  -113.6318275954      |delta E|      =   .2032721E-09
                                              max |delta P|  =   .2008166E-06
                                              diis (error)   =   .3386717E-12

 cycle #   14, energy =  -113.6318275954      |delta E|      =   .4862954E-10
                                              max |delta P|  =   .2579780E-07
                                              diis (error)   =   .7414903E-14

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

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

           gives :         total energy =     -113.6328417341



 dipole moment :                 atomic units               debyes

                      x-axis :     -.967623               -2.459471
                      y-axis :     -.000038                -.000097
                      z-axis :      .000310                 .000787

                      total  :      .967623                2.459471




 geometry number  10 of the vibrational analysis

 atom #   1         .0175439    .0000884   -.0002162
 atom #   2        1.2338519    .0000241    .0000674
 atom #   3        -.5756525    .9470712    .0000744
 atom #   4        -.5732433   -.9471837    .0000744



 cycle #    1, energy =  -113.6354968047      |delta E|      =   .1136355E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -113.6342279938      |delta E|      =   .1268811E-02
                                              max |delta P|  =   .4541653E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -113.6336619528      |delta E|      =   .5660410E-03
                                              max |delta P|  =   .1226095E-03
                                              diis (error)   =   .5633274E-07

 cycle #    4, energy =  -113.6318190608      |delta E|      =   .1842892E-02
                                              max |delta P|  =   .7200946E-04
                                              diis (error)   =   .1315861E-07

 cycle #    5, energy =  -113.6318191004      |delta E|      =   .3958053E-07
                                              max |delta P|  =   .2284783E-04
                                              diis (error)   =   .7690695E-07

 cycle #    6, energy =  -113.6318191335      |delta E|      =   .3307252E-07
                                              max |delta P|  =   .2406106E-04
                                              diis (error)   =   .4868469E-07

 cycle #    7, energy =  -113.6318191556      |delta E|      =   .2211655E-07
                                              max |delta P|  =   .2112186E-04
                                              diis (error)   =   .2634853E-07

 cycle #    8, energy =  -113.6318191777      |delta E|      =   .2209714E-07
                                              max |delta P|  =   .3394061E-04
                                              diis (error)   =   .1275848E-07

 cycle #    9, energy =  -113.6318191843      |delta E|      =   .6600089E-08
                                              max |delta P|  =   .2612990E-04
                                              diis (error)   =   .1761614E-08

 cycle #   10, energy =  -113.6318191864      |delta E|      =   .2152632E-08
                                              max |delta P|  =   .9698849E-05
                                              diis (error)   =   .7646981E-09

 cycle #   11, energy =  -113.6318191796      |delta E|      =   .6831982E-08
                                              max |delta P|  =   .3552857E-05
                                              diis (error)   =   .3947524E-10

 cycle #   12, energy =  -113.6318191812      |delta E|      =   .1612705E-08
                                              max |delta P|  =   .7585285E-06
                                              diis (error)   =   .1363777E-09

 cycle #   13, energy =  -113.6318191833      |delta E|      =   .2115826E-08
                                              max |delta P|  =   .1025482E-05
                                              diis (error)   =   .6534079E-10

 cycle #   14, energy =  -113.6318191838      |delta E|      =   .4980620E-09
                                              max |delta P|  =   .5684439E-06
                                              diis (error)   =   .1157718E-10

 cycle #   15, energy =  -113.6318191860      |delta E|      =   .2148681E-08
                                              max |delta P|  =   .9831989E-06
                                              diis (error)   =   .2016961E-11

 cycle #   16, energy =  -113.6318191845      |delta E|      =   .1420688E-08
                                              max |delta P|  =   .6622226E-06
                                              diis (error)   =   .8643764E-11

 cycle #   17, energy =  -113.6318191845      |delta E|      =   .3936407E-10
                                              max |delta P|  =   .8098401E-07
                                              diis (error)   =   .8319344E-13

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

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

           gives :         total energy =     -113.6328392082



 dipole moment :                 atomic units               debyes

                      x-axis :     -.967870               -2.460100
                      y-axis :     -.000524                -.001333
                      z-axis :     -.000166                -.000423

                      total  :      .967871                2.460100




 geometry number  11 of the vibrational analysis

 atom #   1         .0175439    .0000884   -.0002162
 atom #   2        1.2338519    .0000241    .0000674
 atom #   3        -.5756525    .9470712    .0000744
 atom #   4        -.5757433   -.9446837    .0000744



 cycle #    1, energy =  -113.6326698726      |delta E|      =   .1136327E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -113.6323416212      |delta E|      =   .3282513E-03
                                              max |delta P|  =   .4302963E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -113.6321464707      |delta E|      =   .1951506E-03
                                              max |delta P|  =   .2272994E-03
                                              diis (error)   =   .6501312E-07

 cycle #    4, energy =  -113.6318094121      |delta E|      =   .3370585E-03
                                              max |delta P|  =   .3871312E-04
                                              diis (error)   =   .7811719E-08

 cycle #    5, energy =  -113.6318094118      |delta E|      =   .3659864E-09
                                              max |delta P|  =   .1906167E-04
                                              diis (error)   =   .4995588E-07

 cycle #    6, energy =  -113.6318094084      |delta E|      =   .3390937E-08
                                              max |delta P|  =   .6558377E-05
                                              diis (error)   =   .2806783E-07

 cycle #    7, energy =  -113.6318094064      |delta E|      =   .1948337E-08
                                              max |delta P|  =   .3268203E-05
                                              diis (error)   =   .2264782E-07

 cycle #    8, energy =  -113.6318094033      |delta E|      =   .3081396E-08
                                              max |delta P|  =   .7376234E-05
                                              diis (error)   =   .2014415E-07

 cycle #    9, energy =  -113.6318093218      |delta E|      =   .8154683E-07
                                              max |delta P|  =   .6604242E-04
                                              diis (error)   =   .1521118E-07

 cycle #   10, energy =  -113.6318093365      |delta E|      =   .1466825E-07
                                              max |delta P|  =   .1897480E-04
                                              diis (error)   =   .4107992E-08

 cycle #   11, energy =  -113.6318093252      |delta E|      =   .1128834E-07
                                              max |delta P|  =   .8572730E-05
                                              diis (error)   =   .1604110E-09

 cycle #   12, energy =  -113.6318093414      |delta E|      =   .1625713E-07
                                              max |delta P|  =   .7475600E-05
                                              diis (error)   =   .7896829E-09

 cycle #   13, energy =  -113.6318093373      |delta E|      =   .4078430E-08
                                              max |delta P|  =   .2239090E-05
                                              diis (error)   =   .5250593E-10

 cycle #   14, energy =  -113.6318093374      |delta E|      =   .2293632E-10
                                              max |delta P|  =   .2715183E-06
                                              diis (error)   =   .1381926E-11

 cycle #   15, energy =  -113.6318093375      |delta E|      =   .1157616E-09
                                              max |delta P|  =   .5242752E-07
                                              diis (error)   =   .9940741E-14

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

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

           gives :         total energy =     -113.6328298408



 dipole moment :                 atomic units               debyes

                      x-axis :     -.968228               -2.461009
                      y-axis :     -.000792                -.002012
                      z-axis :     -.000162                -.000411

                      total  :      .968229                2.461010




 geometry number  12 of the vibrational analysis

 atom #   1         .0175439    .0000884   -.0002162
 atom #   2        1.2338519    .0000241    .0000674
 atom #   3        -.5756525    .9470712    .0000744
 atom #   4        -.5757433   -.9471837    .0025744



 cycle #    1, energy =  -113.6272706955      |delta E|      =   .1136273E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -113.6288712830      |delta E|      =   .1600587E-02
                                              max |delta P|  =   .6193577E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -113.6296357057      |delta E|      =   .7644227E-03
                                              max |delta P|  =   .3037587E-03
                                              diis (error)   =   .1521829E-06

 cycle #    4, energy =  -113.6318235006      |delta E|      =   .2187795E-02
                                              max |delta P|  =   .6176264E-04
                                              diis (error)   =   .1711927E-07

 cycle #    5, energy =  -113.6318235484      |delta E|      =   .4781302E-07
                                              max |delta P|  =   .2441938E-04
                                              diis (error)   =   .8837149E-07

 cycle #    6, energy =  -113.6318235691      |delta E|      =   .2070942E-07
                                              max |delta P|  =   .1377757E-04
                                              diis (error)   =   .4515450E-07

 cycle #    7, energy =  -113.6318235835      |delta E|      =   .1442601E-07
                                              max |delta P|  =   .1470613E-04
                                              diis (error)   =   .2896882E-07

 cycle #    8, energy =  -113.6318235988      |delta E|      =   .1529767E-07
                                              max |delta P|  =   .2770286E-04
                                              diis (error)   =   .1597466E-07

 cycle #    9, energy =  -113.6318236063      |delta E|      =   .7413206E-08
                                              max |delta P|  =   .3258369E-04
                                              diis (error)   =   .2913663E-08

 cycle #   10, energy =  -113.6318235995      |delta E|      =   .6792959E-08
                                              max |delta P|  =   .1316314E-04
                                              diis (error)   =   .1272803E-08

 cycle #   11, energy =  -113.6318236164      |delta E|      =   .1688829E-07
                                              max |delta P|  =   .9815287E-05
                                              diis (error)   =   .2637732E-09

 cycle #   12, energy =  -113.6318236000      |delta E|      =   .1633151E-07
                                              max |delta P|  =   .7989165E-05
                                              diis (error)   =   .8625209E-09

 cycle #   13, energy =  -113.6318236048      |delta E|      =   .4816172E-08
                                              max |delta P|  =   .2080376E-05
                                              diis (error)   =   .7962789E-10

 cycle #   14, energy =  -113.6318236029      |delta E|      =   .1983807E-08
                                              max |delta P|  =   .1214655E-05
                                              diis (error)   =   .5010748E-11

 cycle #   15, energy =  -113.6318236043      |delta E|      =   .1457664E-08
                                              max |delta P|  =   .7576148E-06
                                              diis (error)   =   .1156849E-10

 cycle #   16, energy =  -113.6318236043      |delta E|      =   .5223910E-10
                                              max |delta P|  =   .4275265E-07
                                              diis (error)   =   .2445641E-13

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

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

           gives :         total energy =     -113.6328418614



 dipole moment :                 atomic units               debyes

                      x-axis :     -.967625               -2.459475
                      y-axis :     -.000030                -.000077
                      z-axis :      .000309                 .000786

                      total  :      .967625                2.459475




 geometry number  13 of the vibrational analysis

 atom #   1         .0150439    .0000884   -.0002162
 atom #   2        1.2338519    .0000241    .0000674
 atom #   3        -.5756525    .9470712    .0000744
 atom #   4        -.5757433   -.9471837    .0000744



 cycle #    1, energy =  -113.6319340829      |delta E|      =   .1136319E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -113.6327576661      |delta E|      =   .8235831E-03
                                              max |delta P|  =   .1239826E-02
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -113.6325785314      |delta E|      =   .1791347E-03
                                              max |delta P|  =   .3829498E-03
                                              diis (error)   =   .1672684E-06

 cycle #    4, energy =  -113.6317295806      |delta E|      =   .8489508E-03
                                              max |delta P|  =   .5731048E-04
                                              diis (error)   =   .3274713E-07

 cycle #    5, energy =  -113.6317296755      |delta E|      =   .9497884E-07
                                              max |delta P|  =   .1915470E-04
                                              diis (error)   =   .2261594E-06

 cycle #    6, energy =  -113.6317297250      |delta E|      =   .4948129E-07
                                              max |delta P|  =   .1061302E-04
                                              diis (error)   =   .1801839E-06

 cycle #    7, energy =  -113.6317297335      |delta E|      =   .8438406E-08
                                              max |delta P|  =   .2274019E-05
                                              diis (error)   =   .1580510E-06

 cycle #    8, energy =  -113.6317303514      |delta E|      =   .6179837E-06
                                              max |delta P|  =   .1450843E-03
                                              diis (error)   =   .1552437E-06

 cycle #    9, energy =  -113.6317304781      |delta E|      =   .1267005E-06
                                              max |delta P|  =   .5420557E-04
                                              diis (error)   =   .3601936E-07

 cycle #   10, energy =  -113.6317304415      |delta E|      =   .3667512E-07
                                              max |delta P|  =   .2898928E-04
                                              diis (error)   =   .7336058E-08

 cycle #   11, energy =  -113.6317304946      |delta E|      =   .5315005E-07
                                              max |delta P|  =   .2571514E-04
                                              diis (error)   =   .2781539E-08

 cycle #   12, energy =  -113.6317304517      |delta E|      =   .4296626E-07
                                              max |delta P|  =   .2139393E-04
                                              diis (error)   =   .4427653E-08

 cycle #   13, energy =  -113.6317304771      |delta E|      =   .2548970E-07
                                              max |delta P|  =   .1240867E-04
                                              diis (error)   =   .8437783E-09

 cycle #   14, energy =  -113.6317304650      |delta E|      =   .1216102E-07
                                              max |delta P|  =   .6283486E-05
                                              diis (error)   =   .8958472E-09

 cycle #   15, energy =  -113.6317304654      |delta E|      =   .4116032E-09
                                              max |delta P|  =   .1353207E-05
                                              diis (error)   =   .4170072E-11

 cycle #   16, energy =  -113.6317304649      |delta E|      =   .5236700E-09
                                              max |delta P|  =   .6178319E-06
                                              diis (error)   =   .2168002E-11

 cycle #   17, energy =  -113.6317304650      |delta E|      =   .9481482E-10
                                              max |delta P|  =   .4278062E-07
                                              diis (error)   =   .8998354E-13

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

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

           gives :         total energy =     -113.6327527374



 dipole moment :                 atomic units               debyes

                      x-axis :     -.972195               -2.471091
                      y-axis :     -.000039                -.000100
                      z-axis :     -.000168                -.000426

                      total  :      .972195                2.471091




 geometry number  14 of the vibrational analysis

 atom #   1         .0175439   -.0024116   -.0002162
 atom #   2        1.2338519    .0000241    .0000674
 atom #   3        -.5756525    .9470712    .0000744
 atom #   4        -.5757433   -.9471837    .0000744



 cycle #    1, energy =  -113.6318043701      |delta E|      =   .1136318E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -113.6309231672      |delta E|      =   .8812028E-03
                                              max |delta P|  =   .1232867E-02
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -113.6310762315      |delta E|      =   .1530642E-03
                                              max |delta P|  =   .3819031E-03
                                              diis (error)   =   .1899021E-06

 cycle #    4, energy =  -113.6318267990      |delta E|      =   .7505675E-03
                                              max |delta P|  =   .6913720E-04
                                              diis (error)   =   .4094282E-07

 cycle #    5, energy =  -113.6318267718      |delta E|      =   .2719742E-07
                                              max |delta P|  =   .2049173E-04
                                              diis (error)   =   .2806907E-06

 cycle #    6, energy =  -113.6318267080      |delta E|      =   .6373432E-07
                                              max |delta P|  =   .3317991E-04
                                              diis (error)   =   .3477985E-06

 cycle #    7, energy =  -113.6318267076      |delta E|      =   .4342837E-09
                                              max |delta P|  =   .8076984E-05
                                              diis (error)   =   .4755373E-06

 cycle #    8, energy =  -113.6318266998      |delta E|      =   .7827907E-08
                                              max |delta P|  =   .4802567E-04
                                              diis (error)   =   .4585882E-06

 cycle #    9, energy =  -113.6318265155      |delta E|      =   .1842158E-06
                                              max |delta P|  =   .2136485E-03
                                              diis (error)   =   .3364830E-06

 cycle #   10, energy =  -113.6318265567      |delta E|      =   .4114204E-07
                                              max |delta P|  =   .8400599E-04
                                              diis (error)   =   .5317213E-07

 cycle #   11, energy =  -113.6318264294      |delta E|      =   .1272734E-06
                                              max |delta P|  =   .5913284E-04
                                              diis (error)   =   .9535654E-08

 cycle #   12, energy =  -113.6318265613      |delta E|      =   .1319339E-06
                                              max |delta P|  =   .5032659E-04
                                              diis (error)   =   .3631040E-07

 cycle #   13, energy =  -113.6318265243      |delta E|      =   .3700529E-07
                                              max |delta P|  =   .1875082E-04
                                              diis (error)   =   .2708958E-08

 cycle #   14, energy =  -113.6318265425      |delta E|      =   .1816602E-07
                                              max |delta P|  =   .7979335E-05
                                              diis (error)   =   .1214837E-08

 cycle #   15, energy =  -113.6318265411      |delta E|      =   .1355460E-08
                                              max |delta P|  =   .7689524E-06
                                              diis (error)   =   .4178019E-11

 cycle #   16, energy =  -113.6318265415      |delta E|      =   .3595630E-09
                                              max |delta P|  =   .1897625E-06
                                              diis (error)   =   .9067466E-13

 cycle #   17, energy =  -113.6318265414      |delta E|      =   .7622702E-10
                                              max |delta P|  =   .4000902E-07
                                              diis (error)   =   .7824078E-14

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

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

           gives :         total energy =     -113.6328361369



 dipole moment :                 atomic units               debyes

                      x-axis :     -.967615               -2.459450
                      y-axis :     -.003520                -.008948
                      z-axis :     -.000154                -.000390

                      total  :      .967621                2.459466




 geometry number  15 of the vibrational analysis

 atom #   1         .0175439    .0000884   -.0027162
 atom #   2        1.2338519    .0000241    .0000674
 atom #   3        -.5756525    .9470712    .0000744
 atom #   4        -.5757433   -.9471837    .0000744



 cycle #    1, energy =  -113.6316036368      |delta E|      =   .1136316E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -113.6316707978      |delta E|      =   .6716106E-04
                                              max |delta P|  =   .1163685E-02
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -113.6317068073      |delta E|      =   .3600950E-04
                                              max |delta P|  =   .3559171E-03
                                              diis (error)   =   .2225799E-06

 cycle #    4, energy =  -113.6318202197      |delta E|      =   .1134123E-03
                                              max |delta P|  =   .1536766E-03
                                              diis (error)   =   .7103961E-07

 cycle #    5, energy =  -113.6318202232      |delta E|      =   .3547569E-08
                                              max |delta P|  =   .1181261E-05
                                              diis (error)   =   .5335406E-06

 cycle #    6, energy =  -113.6318207210      |delta E|      =   .4977858E-06
                                              max |delta P|  =   .3015286E-03
                                              diis (error)   =   .5298958E-06

 cycle #    7, energy =  -113.6318207158      |delta E|      =   .5234682E-08
                                              max |delta P|  =   .1127881E-04
                                              diis (error)   =   .2877793E-07

 cycle #    8, energy =  -113.6318207143      |delta E|      =   .1506976E-08
                                              max |delta P|  =   .4279428E-04
                                              diis (error)   =   .1874701E-07

 cycle #    9, energy =  -113.6318206929      |delta E|      =   .2132063E-07
                                              max |delta P|  =   .4330275E-04
                                              diis (error)   =   .2906325E-08

 cycle #   10, energy =  -113.6318207121      |delta E|      =   .1918795E-07
                                              max |delta P|  =   .1458592E-04
                                              diis (error)   =   .1189498E-08

 cycle #   11, energy =  -113.6318207014      |delta E|      =   .1069395E-07
                                              max |delta P|  =   .3910779E-05
                                              diis (error)   =   .2503397E-10

 cycle #   12, energy =  -113.6318207082      |delta E|      =   .6739668E-08
                                              max |delta P|  =   .3076257E-05
                                              diis (error)   =   .1670624E-09

 cycle #   13, energy =  -113.6318207083      |delta E|      =   .1403180E-09
                                              max |delta P|  =   .2357904E-06
                                              diis (error)   =   .5567587E-12

 cycle #   14, energy =  -113.6318207083      |delta E|      =   .3467449E-11
                                              max |delta P|  =   .6839792E-07
                                              diis (error)   =   .2766089E-13

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

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

           gives :         total energy =     -113.6328407651



 dipole moment :                 atomic units               debyes

                      x-axis :     -.967628               -2.459483
                      y-axis :     -.000033                -.000084
                      z-axis :     -.000736                -.001872

                      total  :      .967628                2.459483




 geometry number  16 of the vibrational analysis

 atom #   1         .0175439    .0000884   -.0002162
 atom #   2        1.2313519    .0000241    .0000674
 atom #   3        -.5756525    .9470712    .0000744
 atom #   4        -.5757433   -.9471837    .0000744



 cycle #    1, energy =  -113.6390871293      |delta E|      =   .1136391E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -113.6356955067      |delta E|      =   .3391623E-02
                                              max |delta P|  =   .1163713E-02
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -113.6347451629      |delta E|      =   .9503438E-03
                                              max |delta P|  =   .5541347E-03
                                              diis (error)   =   .6718616E-06

 cycle #    4, energy =  -113.6318894103      |delta E|      =   .2855753E-02
                                              max |delta P|  =   .1702035E-03
                                              diis (error)   =   .1283984E-06

 cycle #    5, energy =  -113.6318895472      |delta E|      =   .1369401E-06
                                              max |delta P|  =   .2905269E-04
                                              diis (error)   =   .7583450E-06

 cycle #    6, energy =  -113.6318898421      |delta E|      =   .2949580E-06
                                              max |delta P|  =   .7642395E-04
                                              diis (error)   =   .6216003E-06

 cycle #    7, energy =  -113.6318899555      |delta E|      =   .1133811E-06
                                              max |delta P|  =   .4745521E-04
                                              diis (error)   =   .3284010E-06

 cycle #    8, energy =  -113.6318901018      |delta E|      =   .1462945E-06
                                              max |delta P|  =   .8570827E-04
                                              diis (error)   =   .2069771E-06

 cycle #    9, energy =  -113.6318899953      |delta E|      =   .1064788E-06
                                              max |delta P|  =   .2077169E-03
                                              diis (error)   =   .5504854E-07

 cycle #   10, energy =  -113.6318900275      |delta E|      =   .3215172E-07
                                              max |delta P|  =   .3604474E-04
                                              diis (error)   =   .6268354E-07

 cycle #   11, energy =  -113.6318900130      |delta E|      =   .1446210E-07
                                              max |delta P|  =   .4172290E-04
                                              diis (error)   =   .1380611E-07

 cycle #   12, energy =  -113.6318900249      |delta E|      =   .1185936E-07
                                              max |delta P|  =   .1486790E-04
                                              diis (error)   =   .5287500E-09

 cycle #   13, energy =  -113.6318900152      |delta E|      =   .9736141E-08
                                              max |delta P|  =   .8483961E-05
                                              diis (error)   =   .3575085E-09

 cycle #   14, energy =  -113.6318900253      |delta E|      =   .1013936E-07
                                              max |delta P|  =   .4843437E-05
                                              diis (error)   =   .1619879E-09

 cycle #   15, energy =  -113.6318900185      |delta E|      =   .6799780E-08
                                              max |delta P|  =   .2983545E-05
                                              diis (error)   =   .7892466E-10

 cycle #   16, energy =  -113.6318900245      |delta E|      =   .6001613E-08
                                              max |delta P|  =   .2697666E-05
                                              diis (error)   =   .1652473E-10

 cycle #   17, energy =  -113.6318900233      |delta E|      =   .1199993E-08
                                              max |delta P|  =   .6899729E-06
                                              diis (error)   =   .5936028E-10

 cycle #   18, energy =  -113.6318900219      |delta E|      =   .1447347E-08
                                              max |delta P|  =   .5669992E-06
                                              diis (error)   =   .2288610E-10

 cycle #   19, energy =  -113.6318900208      |delta E|      =   .1027132E-08
                                              max |delta P|  =   .5673189E-06
                                              diis (error)   =   .5051927E-11

 cycle #   20, energy =  -113.6318900206      |delta E|      =   .2165166E-09
                                              max |delta P|  =   .2087836E-06
                                              diis (error)   =   .5407250E-12

 cycle #   21, energy =  -113.6318900207      |delta E|      =   .4490630E-10
                                              max |delta P|  =   .5256436E-07
                                              diis (error)   =   .4053535E-13

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

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

           gives :         total energy =     -113.6329088088



 dipole moment :                 atomic units               debyes

                      x-axis :     -.963525               -2.449055
                      y-axis :     -.000035                -.000089
                      z-axis :     -.000166                -.000422

                      total  :      .963525                2.449055




 geometry number  17 of the vibrational analysis

 atom #   1         .0175439    .0000884   -.0002162
 atom #   2        1.2338519   -.0024759    .0000674
 atom #   3        -.5756525    .9470712    .0000744
 atom #   4        -.5757433   -.9471837    .0000744



 cycle #    1, energy =  -113.6245932199      |delta E|      =   .1136246E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -113.6279819369      |delta E|      =   .3388717E-02
                                              max |delta P|  =   .7515391E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -113.6289449559      |delta E|      =   .9630190E-03
                                              max |delta P|  =   .5609860E-03
                                              diis (error)   =   .5257303E-06

 cycle #    4, energy =  -113.6318217145      |delta E|      =   .2876759E-02
                                              max |delta P|  =   .9255531E-04
                                              diis (error)   =   .8395084E-07

 cycle #    5, energy =  -113.6318218544      |delta E|      =   .1398932E-06
                                              max |delta P|  =   .2412420E-04
                                              diis (error)   =   .4620361E-06

 cycle #    6, energy =  -113.6318220297      |delta E|      =   .1753072E-06
                                              max |delta P|  =   .4507963E-04
                                              diis (error)   =   .2994692E-06

 cycle #    7, energy =  -113.6318221068      |delta E|      =   .7710804E-07
                                              max |delta P|  =   .2301303E-04
                                              diis (error)   =   .9511363E-07

 cycle #    8, energy =  -113.6318221679      |delta E|      =   .6108920E-07
                                              max |delta P|  =   .3660899E-04
                                              diis (error)   =   .3996845E-07

 cycle #    9, energy =  -113.6318222466      |delta E|      =   .7869340E-07
                                              max |delta P|  =   .3482185E-04
                                              diis (error)   =   .2553725E-08

 cycle #   10, energy =  -113.6318222203      |delta E|      =   .2627718E-07
                                              max |delta P|  =   .2183244E-04
                                              diis (error)   =   .9737920E-09

 cycle #   11, energy =  -113.6318222485      |delta E|      =   .2823572E-07
                                              max |delta P|  =   .1331454E-04
                                              diis (error)   =   .1797583E-08

 cycle #   12, energy =  -113.6318222369      |delta E|      =   .1166686E-07
                                              max |delta P|  =   .5436483E-05
                                              diis (error)   =   .4074534E-09

 cycle #   13, energy =  -113.6318222389      |delta E|      =   .1980084E-08
                                              max |delta P|  =   .1236152E-05
                                              diis (error)   =   .2518821E-10

 cycle #   14, energy =  -113.6318222389      |delta E|      =   .1816147E-10
                                              max |delta P|  =   .6407840E-07
                                              diis (error)   =   .8918340E-13

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

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

           gives :         total energy =     -113.6328414945



 dipole moment :                 atomic units               debyes

                      x-axis :     -.967631               -2.459491
                      y-axis :      .001931                 .004909
                      z-axis :     -.000169                -.000428

                      total  :      .967633                2.459496




 geometry number  18 of the vibrational analysis

 atom #   1         .0175439    .0000884   -.0002162
 atom #   2        1.2338519    .0000241   -.0024326
 atom #   3        -.5756525    .9470712    .0000744
 atom #   4        -.5757433   -.9471837    .0000744



 cycle #    1, energy =  -113.6319630892      |delta E|      =   .1136320E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -113.6319262438      |delta E|      =   .3684545E-04
                                              max |delta P|  =   .9848329E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -113.6319062677      |delta E|      =   .1997608E-04
                                              max |delta P|  =   .1599624E-03
                                              diis (error)   =   .9411916E-07

 cycle #    4, energy =  -113.6318282622      |delta E|      =   .7800546E-04
                                              max |delta P|  =   .7484105E-04
                                              diis (error)   =   .3140042E-07

 cycle #    5, energy =  -113.6318283922      |delta E|      =   .1299905E-06
                                              max |delta P|  =   .3166041E-04
                                              diis (error)   =   .2290226E-06

 cycle #    6, energy =  -113.6318285388      |delta E|      =   .1465530E-06
                                              max |delta P|  =   .4458281E-04
                                              diis (error)   =   .1488824E-06

 cycle #    7, energy =  -113.6318286122      |delta E|      =   .7339625E-07
                                              max |delta P|  =   .3049518E-04
                                              diis (error)   =   .6768178E-07

 cycle #    8, energy =  -113.6318287156      |delta E|      =   .1034514E-06
                                              max |delta P|  =   .5791998E-04
                                              diis (error)   =   .3270106E-07

 cycle #    9, energy =  -113.6318287197      |delta E|      =   .4055920E-08
                                              max |delta P|  =   .3456538E-04
                                              diis (error)   =   .1885990E-08

 cycle #   10, energy =  -113.6318287073      |delta E|      =   .1235392E-07
                                              max |delta P|  =   .6445061E-05
                                              diis (error)   =   .4504586E-09

 cycle #   11, energy =  -113.6318287147      |delta E|      =   .7396977E-08
                                              max |delta P|  =   .2663479E-05
                                              diis (error)   =   .4747131E-10

 cycle #   12, energy =  -113.6318287101      |delta E|      =   .4591612E-08
                                              max |delta P|  =   .1226535E-05
                                              diis (error)   =   .7383343E-11

 cycle #   13, energy =  -113.6318287126      |delta E|      =   .2442363E-08
                                              max |delta P|  =   .1110480E-05
                                              diis (error)   =   .1481843E-10

 cycle #   14, energy =  -113.6318287123      |delta E|      =   .2775380E-09
                                              max |delta P|  =   .2895463E-06
                                              diis (error)   =   .1281302E-11

 cycle #   15, energy =  -113.6318287125      |delta E|      =   .1603837E-09
                                              max |delta P|  =   .1282677E-06
                                              diis (error)   =   .1239676E-12

 cycle #   16, energy =  -113.6318287124      |delta E|      =   .9393375E-10
                                              max |delta P|  =   .3948444E-07
                                              diis (error)   =   .2636699E-13

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

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

           gives :         total energy =     -113.6328411676



 dipole moment :                 atomic units               debyes

                      x-axis :     -.967623               -2.459470
                      y-axis :     -.000036                -.000090
                      z-axis :      .001355                 .003445

                      total  :      .967624                2.459473




 geometry number  19 of the vibrational analysis

 atom #   1         .0175439    .0000884   -.0002162
 atom #   2        1.2338519    .0000241    .0000674
 atom #   3        -.5781525    .9470712    .0000744
 atom #   4        -.5757433   -.9471837    .0000744



 cycle #    1, energy =  -113.6281523341      |delta E|      =   .1136282E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -113.6294245510      |delta E|      =   .1272217E-02
                                              max |delta P|  =   .9849527E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -113.6299885577      |delta E|      =   .5640067E-03
                                              max |delta P|  =   .1600023E-03
                                              diis (error)   =   .9853159E-07

 cycle #    4, energy =  -113.6318312741      |delta E|      =   .1842716E-02
                                              max |delta P|  =   .7338625E-04
                                              diis (error)   =   .2616040E-07

 cycle #    5, energy =  -113.6318312912      |delta E|      =   .1708577E-07
                                              max |delta P|  =   .2645829E-04
                                              diis (error)   =   .1781994E-06

 cycle #    6, energy =  -113.6318312940      |delta E|      =   .2863942E-08
                                              max |delta P|  =   .3769145E-04
                                              diis (error)   =   .1218456E-06

 cycle #    7, energy =  -113.6318312896      |delta E|      =   .4461356E-08
                                              max |delta P|  =   .1213381E-04
                                              diis (error)   =   .6244643E-07

 cycle #    8, energy =  -113.6318312460      |delta E|      =   .4351543E-07
                                              max |delta P|  =   .5381791E-04
                                              diis (error)   =   .4900479E-07

 cycle #    9, energy =  -113.6318311091      |delta E|      =   .1369509E-06
                                              max |delta P|  =   .9031773E-04
                                              diis (error)   =   .9142327E-08

 cycle #   10, energy =  -113.6318311501      |delta E|      =   .4096393E-07
                                              max |delta P|  =   .2210424E-04
                                              diis (error)   =   .9880903E-08

 cycle #   11, energy =  -113.6318311705      |delta E|      =   .2040525E-07
                                              max |delta P|  =   .8622052E-05
                                              diis (error)   =   .4540282E-09

 cycle #   12, energy =  -113.6318311539      |delta E|      =   .1660774E-07
                                              max |delta P|  =   .5815147E-05
                                              diis (error)   =   .1149421E-09

 cycle #   13, energy =  -113.6318311639      |delta E|      =   .1006384E-07
                                              max |delta P|  =   .4080952E-05
                                              diis (error)   =   .3040128E-09

 cycle #   14, energy =  -113.6318311636      |delta E|      =   .3572893E-09
                                              max |delta P|  =   .1736669E-05
                                              diis (error)   =   .6746192E-11

 cycle #   15, energy =  -113.6318311646      |delta E|      =   .1078234E-08
                                              max |delta P|  =   .1105307E-05
                                              diis (error)   =   .1191288E-10

 cycle #   16, energy =  -113.6318311626      |delta E|      =   .2008875E-08
                                              max |delta P|  =   .8299707E-06
                                              diis (error)   =   .1527071E-11

 cycle #   17, energy =  -113.6318311634      |delta E|      =   .7384813E-09
                                              max |delta P|  =   .3178450E-06
                                              diis (error)   =   .5960292E-11

 cycle #   18, energy =  -113.6318311639      |delta E|      =   .5482548E-09
                                              max |delta P|  =   .2299733E-06
                                              diis (error)   =   .1045165E-11

 cycle #   19, energy =  -113.6318311639      |delta E|      =   .4007461E-11
                                              max |delta P|  =   .1903447E-07
                                              diis (error)   =   .2001295E-14

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

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

           gives :         total energy =     -113.6328421117



 dipole moment :                 atomic units               debyes

                      x-axis :     -.967368               -2.458822
                      y-axis :     -.000525                -.001333
                      z-axis :     -.000163                -.000415

                      total  :      .967368                2.458823




 geometry number  20 of the vibrational analysis

 atom #   1         .0175439    .0000884   -.0002162
 atom #   2        1.2338519    .0000241    .0000674
 atom #   3        -.5756525    .9445712    .0000744
 atom #   4        -.5757433   -.9471837    .0000744



 cycle #    1, energy =  -113.6398977241      |delta E|      =   .1136399E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -113.6370634951      |delta E|      =   .2834229E-02
                                              max |delta P|  =   .8197992E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -113.6357600869      |delta E|      =   .1303408E-02
                                              max |delta P|  =   .3882605E-03
                                              diis (error)   =   .2737551E-06

 cycle #    4, energy =  -113.6318046543      |delta E|      =   .3955433E-02
                                              max |delta P|  =   .1400967E-03
                                              diis (error)   =   .3180006E-07

 cycle #    5, energy =  -113.6318048081      |delta E|      =   .1538195E-06
                                              max |delta P|  =   .5712698E-04
                                              diis (error)   =   .1287980E-06

 cycle #    6, energy =  -113.6318048969      |delta E|      =   .8875196E-07
                                              max |delta P|  =   .3825120E-04
                                              diis (error)   =   .5055050E-07

 cycle #    7, energy =  -113.6318050143      |delta E|      =   .1174478E-06
                                              max |delta P|  =   .6332149E-04
                                              diis (error)   =   .2069114E-07

 cycle #    8, energy =  -113.6318050735      |delta E|      =   .5916380E-07
                                              max |delta P|  =   .2141944E-04
                                              diis (error)   =   .2885747E-08

 cycle #    9, energy =  -113.6318050822      |delta E|      =   .8670014E-08
                                              max |delta P|  =   .1054733E-04
                                              diis (error)   =   .1736248E-09

 cycle #   10, energy =  -113.6318050812      |delta E|      =   .9754046E-09
                                              max |delta P|  =   .4753999E-05
                                              diis (error)   =   .2057099E-09

 cycle #   11, energy =  -113.6318050825      |delta E|      =   .1350742E-08
                                              max |delta P|  =   .7279366E-06
                                              diis (error)   =   .4881892E-11

 cycle #   12, energy =  -113.6318050808      |delta E|      =   .1747651E-08
                                              max |delta P|  =   .7098567E-06
                                              diis (error)   =   .3772867E-11

 cycle #   13, energy =  -113.6318050814      |delta E|      =   .6195080E-09
                                              max |delta P|  =   .3259564E-06
                                              diis (error)   =   .1918998E-11

 cycle #   14, energy =  -113.6318050814      |delta E|      =   .3345235E-10
                                              max |delta P|  =   .2063288E-07
                                              diis (error)   =   .1238264E-14

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

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

           gives :         total energy =     -113.6328290622



 dipole moment :                 atomic units               debyes

                      x-axis :     -.968226               -2.461002
                      y-axis :      .000723                 .001838
                      z-axis :     -.000170                -.000433

                      total  :      .968226                2.461003




 geometry number  21 of the vibrational analysis

 atom #   1         .0175439    .0000884   -.0002162
 atom #   2        1.2338519    .0000241    .0000674
 atom #   3        -.5756525    .9470712   -.0024256
 atom #   4        -.5757433   -.9471837    .0000744



 cycle #    1, energy =  -113.6273528774      |delta E|      =   .1136274E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -113.6289307332      |delta E|      =   .1577856E-02
                                              max |delta P|  =   .6257351E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -113.6296798734      |delta E|      =   .7491402E-03
                                              max |delta P|  =   .2927152E-03
                                              diis (error)   =   .1398237E-06

 cycle #    4, energy =  -113.6318236594      |delta E|      =   .2143786E-02
                                              max |delta P|  =   .5778182E-04
                                              diis (error)   =   .1569933E-07

 cycle #    5, energy =  -113.6318236982      |delta E|      =   .3881050E-07
                                              max |delta P|  =   .2033059E-04
                                              diis (error)   =   .8520659E-07

 cycle #    6, energy =  -113.6318237085      |delta E|      =   .1032021E-07
                                              max |delta P|  =   .7967022E-05
                                              diis (error)   =   .4931516E-07

 cycle #    7, energy =  -113.6318237237      |delta E|      =   .1521417E-07
                                              max |delta P|  =   .1456882E-04
                                              diis (error)   =   .3904191E-07

 cycle #    8, energy =  -113.6318237350      |delta E|      =   .1130317E-07
                                              max |delta P|  =   .3148670E-04
                                              diis (error)   =   .2298262E-07

 cycle #    9, energy =  -113.6318237151      |delta E|      =   .1991731E-07
                                              max |delta P|  =   .4001541E-04
                                              diis (error)   =   .4185924E-08

 cycle #   10, energy =  -113.6318236979      |delta E|      =   .1718979E-07
                                              max |delta P|  =   .1329999E-04
                                              diis (error)   =   .2806630E-08

 cycle #   11, energy =  -113.6318237210      |delta E|      =   .2306240E-07
                                              max |delta P|  =   .1160650E-04
                                              diis (error)   =   .2656663E-09

 cycle #   12, energy =  -113.6318237097      |delta E|      =   .1124903E-07
                                              max |delta P|  =   .5579394E-05
                                              diis (error)   =   .1375821E-08

 cycle #   13, energy =  -113.6318237063      |delta E|      =   .3463128E-08
                                              max |delta P|  =   .2443926E-05
                                              diis (error)   =   .1607000E-09

 cycle #   14, energy =  -113.6318237048      |delta E|      =   .1435382E-08
                                              max |delta P|  =   .1177077E-05
                                              diis (error)   =   .1957424E-10

 cycle #   15, energy =  -113.6318237046      |delta E|      =   .2545733E-09
                                              max |delta P|  =   .1034924E-06
                                              diis (error)   =   .1549933E-12

 cycle #   16, energy =  -113.6318237046      |delta E|      =   .4490630E-11
                                              max |delta P|  =   .6543110E-08
                                              diis (error)   =   .4785013E-15

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

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

           gives :         total energy =     -113.6328418515



 dipole moment :                 atomic units               debyes

                      x-axis :     -.967625               -2.459475
                      y-axis :     -.000035                -.000089
                      z-axis :     -.000640                -.001627

                      total  :      .967625                2.459476




 geometry number  22 of the vibrational analysis

 atom #   1         .0175439    .0000884   -.0002162
 atom #   2        1.2338519    .0000241    .0000674
 atom #   3        -.5756525    .9470712    .0000744
 atom #   4        -.5782433   -.9471837    .0000744



 cycle #    1, energy =  -113.6281625696      |delta E|      =   .1136282E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -113.6294281561      |delta E|      =   .1265587E-02
                                              max |delta P|  =   .4543673E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -113.6299925760      |delta E|      =   .5644199E-03
                                              max |delta P|  =   .1225736E-03
                                              diis (error)   =   .5630782E-07

 cycle #    4, energy =  -113.6318296047      |delta E|      =   .1837029E-02
                                              max |delta P|  =   .6918844E-04
                                              diis (error)   =   .1315285E-07

 cycle #    5, energy =  -113.6318296415      |delta E|      =   .3683292E-07
                                              max |delta P|  =   .2746910E-04
                                              diis (error)   =   .8091717E-07

 cycle #    6, energy =  -113.6318296609      |delta E|      =   .1941365E-07
                                              max |delta P|  =   .2042730E-04
                                              diis (error)   =   .4679052E-07

 cycle #    7, energy =  -113.6318296752      |delta E|      =   .1433673E-07
                                              max |delta P|  =   .2137136E-04
                                              diis (error)   =   .2798207E-07

 cycle #    8, energy =  -113.6318296835      |delta E|      =   .8206115E-08
                                              max |delta P|  =   .3155366E-04
                                              diis (error)   =   .1369869E-07

 cycle #    9, energy =  -113.6318296806      |delta E|      =   .2843876E-08
                                              max |delta P|  =   .3104827E-04
                                              diis (error)   =   .2579454E-08

 cycle #   10, energy =  -113.6318296786      |delta E|      =   .2006971E-08
                                              max |delta P|  =   .1240436E-04
                                              diis (error)   =   .9986095E-09

 cycle #   11, energy =  -113.6318296894      |delta E|      =   .1080292E-07
                                              max |delta P|  =   .5829394E-05
                                              diis (error)   =   .1499546E-09

 cycle #   12, energy =  -113.6318296807      |delta E|      =   .8660862E-08
                                              max |delta P|  =   .4193908E-05
                                              diis (error)   =   .3099180E-09

 cycle #   13, energy =  -113.6318296840      |delta E|      =   .3245873E-08
                                              max |delta P|  =   .2201714E-05
                                              diis (error)   =   .1395837E-10

 cycle #   14, energy =  -113.6318296812      |delta E|      =   .2834497E-08
                                              max |delta P|  =   .1304401E-05
                                              diis (error)   =   .2264876E-10

 cycle #   15, energy =  -113.6318296822      |delta E|      =   .1040803E-08
                                              max |delta P|  =   .4977340E-06
                                              diis (error)   =   .3321387E-11

 cycle #   16, energy =  -113.6318296820      |delta E|      =   .1964509E-09
                                              max |delta P|  =   .8964306E-07
                                              diis (error)   =   .1794558E-12

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

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

           gives :         total energy =     -113.6328420301



 dipole moment :                 atomic units               debyes

                      x-axis :     -.967376               -2.458844
                      y-axis :      .000459                 .001167
                      z-axis :     -.000164                -.000417

                      total  :      .967376                2.458844




 geometry number  23 of the vibrational analysis

 atom #   1         .0175439    .0000884   -.0002162
 atom #   2        1.2338519    .0000241    .0000674
 atom #   3        -.5756525    .9470712    .0000744
 atom #   4        -.5757433   -.9496837    .0000744



 cycle #    1, energy =  -113.6309852962      |delta E|      =   .1136310E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -113.6313101536      |delta E|      =   .3248575E-03
                                              max |delta P|  =   .4264352E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -113.6315039073      |delta E|      =   .1937536E-03
                                              max |delta P|  =   .2257007E-03
                                              diis (error)   =   .6436129E-07

 cycle #    4, energy =  -113.6318369418      |delta E|      =   .3330345E-03
                                              max |delta P|  =   .3786786E-04
                                              diis (error)   =   .7768485E-08

 cycle #    5, energy =  -113.6318369718      |delta E|      =   .2996848E-07
                                              max |delta P|  =   .1178302E-04
                                              diis (error)   =   .5090006E-07

 cycle #    6, energy =  -113.6318369724      |delta E|      =   .6037624E-09
                                              max |delta P|  =   .2495661E-06
                                              diis (error)   =   .3644520E-07

 cycle #    7, energy =  -113.6318371251      |delta E|      =   .1527641E-06
                                              max |delta P|  =   .6830039E-04
                                              diis (error)   =   .3617263E-07

 cycle #    8, energy =  -113.6318371193      |delta E|      =   .5835432E-08
                                              max |delta P|  =   .7432655E-05
                                              diis (error)   =   .1324537E-08

 cycle #    9, energy =  -113.6318371393      |delta E|      =   .2003739E-07
                                              max |delta P|  =   .6877525E-05
                                              diis (error)   =   .1039527E-09

 cycle #   10, energy =  -113.6318371331      |delta E|      =   .6204033E-08
                                              max |delta P|  =   .3103397E-05
                                              diis (error)   =   .5303442E-09

 cycle #   11, energy =  -113.6318371283      |delta E|      =   .4815320E-08
                                              max |delta P|  =   .1912195E-05
                                              diis (error)   =   .9561156E-10

 cycle #   12, energy =  -113.6318371274      |delta E|      =   .8946017E-09
                                              max |delta P|  =   .4225269E-06
                                              diis (error)   =   .3036085E-11

 cycle #   13, energy =  -113.6318371278      |delta E|      =   .4268657E-09
                                              max |delta P|  =   .1650254E-06
                                              diis (error)   =   .3435097E-12

 cycle #   14, energy =  -113.6318371278      |delta E|      =   .8066081E-10
                                              max |delta P|  =   .5089417E-07
                                              diis (error)   =   .2107809E-13

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

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

           gives :         total energy =     -113.6328488931



 dipole moment :                 atomic units               debyes

                      x-axis :     -.967017               -2.457931
                      y-axis :      .000727                 .001847
                      z-axis :     -.000169                -.000429

                      total  :      .967017                2.457932




 geometry number  24 of the vibrational analysis

 atom #   1         .0175439    .0000884   -.0002162
 atom #   2        1.2338519    .0000241    .0000674
 atom #   3        -.5756525    .9470712    .0000744
 atom #   4        -.5757433   -.9471837   -.0024256



 cycle #    1, energy =  -113.6363511005      |delta E|      =   .1136364E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -113.6347584225      |delta E|      =   .1592678E-02
                                              max |delta P|  =   .6192983E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -113.6340003617      |delta E|      =   .7580608E-03
                                              max |delta P|  =   .3029742E-03
                                              diis (error)   =   .1508377E-06

 cycle #    4, energy =  -113.6318275100      |delta E|      =   .2172852E-02
                                              max |delta P|  =   .6505805E-04
                                              diis (error)   =   .1702269E-07

 cycle #    5, energy =  -113.6318275827      |delta E|      =   .7268366E-07
                                              max |delta P|  =   .3502394E-04
                                              diis (error)   =   .8058567E-07

 cycle #    6, energy =  -113.6318276027      |delta E|      =   .1998748E-07
                                              max |delta P|  =   .1938621E-04
                                              diis (error)   =   .2772401E-07

 cycle #    7, energy =  -113.6318276136      |delta E|      =   .1089029E-07
                                              max |delta P|  =   .2033442E-04
                                              diis (error)   =   .1263481E-07

 cycle #    8, energy =  -113.6318276220      |delta E|      =   .8345182E-08
                                              max |delta P|  =   .1716782E-04
                                              diis (error)   =   .4139650E-08

 cycle #    9, energy =  -113.6318276188      |delta E|      =   .3198068E-08
                                              max |delta P|  =   .1434291E-04
                                              diis (error)   =   .6053884E-09

 cycle #   10, energy =  -113.6318276261      |delta E|      =   .7362246E-08
                                              max |delta P|  =   .5698376E-05
                                              diis (error)   =   .1867505E-09

 cycle #   11, energy =  -113.6318276151      |delta E|      =   .1103476E-07
                                              max |delta P|  =   .5310161E-05
                                              diis (error)   =   .9038040E-10

 cycle #   12, energy =  -113.6318276219      |delta E|      =   .6826468E-08
                                              max |delta P|  =   .3030703E-05
                                              diis (error)   =   .1833372E-09

 cycle #   13, energy =  -113.6318276216      |delta E|      =   .3502976E-09
                                              max |delta P|  =   .3714134E-06
                                              diis (error)   =   .9870528E-12

 cycle #   14, energy =  -113.6318276217      |delta E|      =   .1351452E-09
                                              max |delta P|  =   .2091376E-06
                                              diis (error)   =   .4093571E-12

 cycle #   15, energy =  -113.6318276217      |delta E|      =   .2964384E-10
                                              max |delta P|  =   .2548290E-07
                                              diis (error)   =   .1230688E-13

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

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

           gives :         total energy =     -113.6328417144



 dipole moment :                 atomic units               debyes

                      x-axis :     -.967623               -2.459470
                      y-axis :     -.000036                -.000092
                      z-axis :     -.000640                -.001627

                      total  :      .967623                2.459471




 normal mode #   7

      real frequency       :        1123.470 1/cm
      infrared intensity   :           7.865 km/mol

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

         1          .000455        -.012621        -.514986
         2         -.000849         .007854         .146159
         3          .017625         .006677         .596763
         4         -.014877         .005604         .597052



 normal mode #   8

      real frequency       :        1186.030 1/cm
      infrared intensity   :           5.295 km/mol

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

         1          .001511         .439289        -.014866
         2         -.000217        -.273387         .004279
         3         -.567644        -.215105         .016724
         4          .563876        -.212157         .017500



 normal mode #   9

      real frequency       :        1449.072 1/cm
      infrared intensity   :           6.928 km/mol

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

         1         -.008336         .001549         .001091
         2         -.287114        -.000870        -.000307
         3          .584010         .339371        -.001026
         4          .587701        -.340375        -.001512



 normal mode #  10

      real frequency       :        1744.304 1/cm
      infrared intensity   :          94.783 km/mol

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

         1          .749736        -.000943         .000426
         2         -.620134         .000425        -.000223
         3         -.057081        -.152021        -.000400
         4         -.059095         .153188        -.000182



 normal mode #  11

      real frequency       :        2825.937 1/cm
      infrared intensity   :          57.807 km/mol

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

         1          .194823         .005832        -.000087
         2          .004616        -.000088        -.000002
         3         -.340507         .591790         .000575
         4         -.351674        -.610044        -.000269



 normal mode #  12

      real frequency       :        2889.994 1/cm
      infrared intensity   :         103.315 km/mol

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

         1          .002777        -.334433         .000054
         2          .000108         .004155        -.000062
         3         -.351629         .579201         .000624
         4          .340127         .559755        -.000563
