
   *-----------------------------------------------------------------------*

                 LEGAL NOTICE  

    This DEMO version of TURBOMOLE shall be used
    for test and evaluation purposes only! 

    Results obtained by this DEMO version shall not be
    published or used for any kind of publication.

    Results obtained by this DEMO version shall not be
    used for productive applications!

   *-----------------------------------------------------------------------*
 operating system is UNIX !

 ridft(unknown host) : TURBOMOLE V6.0 24 Apr at 14:53:10
 Copyright (C) ***** TURBOMOLE GmbH, Karlsruhe


    2009-06-14 14:49:17.912 



                                  r i d f t

                        DFT program with RI approximation 
                                for coulomb part 




                                                 
                                 References:     
                                                 
          TURBOMOLE:                             
              R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and
              C. Koelmel
              Electronic structure calculations on workstation
              computers: the program system TURBOMOLE
              Chem. Phys. Lett. 162: 165 (1989)
          Density Functional:                              
              O. Treutler and R. Ahlrichs                      
              Efficient Molecular Numerical Integration Schemes
              J. Chem. Phys. 102: 346 (1995)                   
          Parallel Version:                                
              Performance of parallel TURBOMOLE for Density    
              Functional Calculations                          
              M. v. Arnim and R. Ahlrichs                      
              J. Comp. Chem. 19: 1746 (1998)                   
          RI-J Method:                                     
              Auxiliary Basis Sets to approximate Coulomb      
              Potentials                                       
              Chem. Phys. Lett. 240: 283 (1995)                
              K. Eichkorn, O. Treutler, H. Oehm, M. Haeser     
              and R. Ahlrichs                                  
              Chem. Phys. Lett. 242: 652 (1995)                
                                                           
              Auxiliary Basis Sets for Main Row Atoms and their
              Use to approximate Coulomb Potentials            
              K. Eichkorn, F. Weigend, O. Treutler and         
              R. Ahlrichs                                      
              Theo. Chem. Acc. 97: 119 (1997)                   
                                                           
              Accurate Coulomb-fitting basis sets for H to Rn 
              F. Weigend                                        
              Phys. Chem. Chem. Phys. 8: 1057 (2006)            
                                                           
          Multipole accelerated RI-J (MARI-J):             
              Fast evaluation of the Coulomb potential for     
              electron densities using multipole accelerated   
              resolution of identity approximation             
              M. Sierka, A. Hogekamp and R. Ahlrichs           
              J. Chem. Phys. 118: 9136 (2003)                  
          RI-JK Method:                                     
              A fully direct RI-HF algorithm: Implementation,
              optimised auxiliary basis sets, demonstration of
              accuracy and efficiency                         
              F. Weigend                                      
              Phys. Chem. Chem. Phys. 4: 4285 (2002)           
          Two-component HF and DFT with spin-orbit coupling:  
              Self-consistent treatment of spin-orbit         
              interactions with efficient Hartree-Fock and    
              density functional methods                      
              M. K. Armbruster, F. Weigend, C. van Wüllen and 
              W. Klopper                                      
              Phys. Chem. Chem. Phys. 10: 1748 (2008)         
                                         





              +--------------------------------------------------+
              |      general information about current run       |
              +--------------------------------------------------+


 B-P86 functional
 exchange:    LDA + Becke (B88)
 correlation: LDA (VWN) + Perdew (P86)
 A DFT calculation using the RI-J approximation will be carried out.
 Allocatable memory for RI due to $ricore (MB):           50
 Multipole approximation for Coulomb integrals is used

   *************************************************************************
   TmoleXProject                                                            
   *************************************************************************




              +--------------------------------------------------+
              | Atomic coordinate, charge and isotop information |
              +--------------------------------------------------+


              atomic coordinates              atom shells charge pseudo isotop
     2.12560243    0.00000000    0.72305259    o      6    8.000    0     0
     2.12560243    1.43493886    1.84941054    h      2    1.000    0     0
     2.12560243   -1.43493886    1.84941054    h      2    1.000    0     0


     center of nuclear mass  :    2.12560243    0.00000000    0.84909351

     center of nuclear charge:    2.12560243    0.00000000    0.94832418


              +--------------------------------------------------+
              |               basis set information              |
              +--------------------------------------------------+


              we will work with the  1s 3p 5d  7f  9g ... basis set
              ...i.e. with spherical basis functions...


   type   atoms  prim   cont   basis
   ---------------------------------------------------------------------------
    o        1     24     14   def-SV(P)   [3s2p1d|7s4p1d]
    h        2      4      2   def-SV(P)   [2s|4s]
   ---------------------------------------------------------------------------
   total:    3     32     18
   ---------------------------------------------------------------------------

   total number of primitive shells          :   16
   total number of contracted shells         :   10
   total number of cartesian basis functions :   19
   total number of SCF-basis functions       :   18


 integral neglect threshold       :  0.18E-09
 integral storage threshold THIZE :  0.10E-04
 integral storage threshold THIME :         5

 RI-J AUXILIARY BASIS SET information:

   we will work with the  1s 3p 5d  7f  9g 11h 13i auxiliary basis set
   ...i.e. with spherical basis functions...

   type   atoms  prim   cont   basis
   ---------------------------------------------------------------------------
    o        1     39     37   def-SV(P)   [6s3p3d1f|8s3p3d1f]
    h        2     10      5   def-SV(P)   [2s1p|4s2p]
   ---------------------------------------------------------------------------
   total:    3     59     47
   ---------------------------------------------------------------------------

   total number of primitive shells          :   21
   total number of contracted shells         :   19
   total number of cartesian basis functions :   53
   total number of SCF-basis functions       :   47


 symmetry group of the molecule :   c1 

 the group has the following generators :
   c1(z)

    1 symmetry operations found

 there are 1 real representations :   a   

 maximum number of shells which are related by symmetry :  1


    mo occupation :
   irrep   mo's   occupied
    a       18        5

 number of basis functions   :            18
 number of occupied orbitals :             5

  
           ------------------
           density functional
           ------------------
 B-P86 functional
 exchange:    LDA + Becke (B88)
 correlation: LDA (VWN) + Perdew (P86)
 iterations will be done with small grid
  
 spherical integration : Lebedev's spherical grid
 spherical gridsize    :            3
    i.e. gridpoints    :          302
 value for diffuse not defined
 radial integration    : Chebyshev 2nd kind (scaling 3)
 radial gridsize       :            3
 integration cells     :            3
 partition function    : becke
 partition sharpness   :            3
  

 biggest AO integral is expected to be     4.776656448
  
           ------------------------
               RI-J - INFORMATION
           ------------------------

    +---------------- Multipole Accelerated RI-J ---------------+
    -------------------------------------------------------------
      Number of bins for density partition        :  8
      Maximum multipole moment used               : 14
      Multipole precision parameter               :  1.0000E-08
      Threshold for moment summation              :  1.0000E-24
      Minimum separation between boxes            :  0.0000E+00
      Maximum allowed extent                      :  2.0000E+01
    +-----------------------------------------------------------+

 Extensions and centers of shell-pairs:
  number of shells with a single center:           53
  number of shells with double centers:             2
 Contributions to RI integral batches: 
  neglected integral batches:                0
  multipole/direct contribution:             0
  multipole/memory contribution:            55
 Memory core needed for (P|Q) and Cholesky      1 MByte
 Memory core minimum needed except of (P|Q)     1 MByte
 Total minimum memory core needed (sum)         1 MByte
  
 ****************************************
 Memory allocated for RI-J     1 MByte
 ****************************************
                                            
 vor auxpq
 lpdrec:
  Number of neglected batches:             0
  Number of calculated batches:         1045
 nach auxpq

          ------------------------
          nuclear repulsion energy  :   9.11938056590    
          ------------------------


          -----------------
          -S,T+V- integrals
          -----------------

 1e-integrals will be neglected if expon. factor < 0.175893E-10

   Difference densities algorithm switched on.
   The maximal number of linear combinations of
   difference densities is           20 .

 automatic virtual orbital shift switched on 
      shift if e(lumo)-e(homo) < 0.10000000    


 DIIS switched on: error vector is FDS-SDF
 Max. Iterations for DIIS is     :   4
 DIIS matrix (see manual) 
    Scaling factor of diagonals  :  1.200
    threshold for scaling factor :  0.000

 scf convergence criterion : increment of total energy < .1000000D-06
                  and increment of one-electron energy < .1000000D-03


 <geterg> : there is no data group $energy 

  MOs are in ASCII format !


 reading orbital data $scfmo  from file mos . 

 orbital characterization : expanded

 mo provided and orthogonalized by Cholesky decomposition

 DSCF restart information will be dumped onto file mos


 Starting SCF iterations

          Overall gridpoints after grid construction =          3536

 ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
   1  -76.146008627079    -124.21227284     38.946883647    0.000D+00 0.175D-09
                            Exc = -9.49942749923     Coul =  48.4463111467    
                              N = 9.9988524305    
                            current damping = 0.700

          max. resid. norm for Fia-block=  2.549D-01 for orbital      4a         
          max. resid. fock norm         =  1.342D+00 for orbital      9a         

 ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
   2  -76.302447577824    -122.94125729     37.519429145    0.375D+00 0.114D-09
                            Exc = -9.31770858961     Coul =  46.8371377350    
                              N = 9.9990740356    
                            current damping = 0.650

          Norm of current diis error: 0.43080    
          max. resid. norm for Fia-block=  1.201D-01 for orbital      1a         
          max. resid. fock norm         =  1.259D-01 for orbital      6a         

 ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
   3  -76.334046536427    -123.09515639     37.641729283    0.186D+00 0.870D-10
                            Exc = -9.35650068843     Coul =  46.9982299714    
                              N = 9.9990828665    
                            current damping = 0.600

          Norm of current diis error: 0.20044    
          max. resid. norm for Fia-block=  4.702D-02 for orbital      1a         
          max. resid. fock norm         =  5.056D-02 for orbital      6a         

 ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
   4  -76.342922945510    -122.85509410     37.392790585    0.556D-01 0.736D-10
                            Exc = -9.33516065722     Coul =  46.7279512422    
                              N = 9.9991218555    
                            current damping = 0.650

          Norm of current diis error: 0.69260E-01
          max. resid. norm for Fia-block=  1.816D-02 for orbital      1a         
          max. resid. fock norm         =  2.188D-02 for orbital      6a         

 ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
   5  -76.344172552523    -122.91936915     37.455816028    0.144D-01 0.680D-10
                            Exc = -9.34880311379     Coul =  46.8046191414    
                              N = 9.9991229475    
                            current damping = 0.700

          Norm of current diis error: 0.28425E-01
          max. resid. norm for Fia-block=  7.002D-03 for orbital      1a         
          max. resid. fock norm         =  8.373D-03 for orbital      6a         
          mo-orthogonalization: Cholesky decomposition

 ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
   6  -76.344398123731    -122.88937351     37.425594825    0.216D-02 0.644D-10
                            Exc = -9.34667756557     Coul =  46.7722723907    
                              N = 9.9991301153    
                            current damping = 0.750

          Norm of current diis error: 0.10865E-01
          max. resid. norm for Fia-block=  2.948D-03 for orbital      1a         
          max. resid. fock norm         =  3.611D-03 for orbital      6a         

 ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
   7  -76.344431978861    -122.89449319     37.430680650    0.340D-03 0.622D-10
                            Exc = -9.34812009379     Coul =  46.7788007436    
                              N = 9.9991312055    
                            current damping = 0.800

          Norm of current diis error: 0.46655E-02
          max. resid. norm for Fia-block=  1.243D-03 for orbital      1a         
          max. resid. fock norm         =  1.523D-03 for orbital      6a         

 ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
   8  -76.344438388431    -122.89260813     37.428789178    0.428D-04 0.607D-10
                            Exc = -9.34818145695     Coul =  46.7769706349    
                              N = 9.9991321848    
                            current damping = 0.850

          Norm of current diis error: 0.20476E-02
          max. resid. norm for Fia-block=  5.586D-04 for orbital      1a         
          max. resid. fock norm         =  6.933D-04 for orbital      6a         

 ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
   9  -76.344439580661    -122.89347050     37.429650357    0.393D-05 0.592D-10
                            Exc = -9.34843141114     Coul =  46.7780817680    
                              N = 9.9991324202    
                            current damping = 0.900

          Norm of current diis error: 0.94759E-03
          max. resid. norm for Fia-block=  2.528D-04 for orbital      1a         
          max. resid. fock norm         =  3.109D-04 for orbital      6a         

 ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
  10  -76.344439840252    -122.89271485     37.428894443    0.118D-05 0.583D-10
                            Exc = -9.34839035822     Coul =  46.7772848016    
                              N = 9.9991326608    
                            current damping = 0.950

          Norm of current diis error: 0.45037E-03
          max. resid. norm for Fia-block=  1.229D-04 for orbital      1a         
          max. resid. fock norm         =  1.545D-04 for orbital      6a         
          mo-orthogonalization: Cholesky decomposition

 ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
  11  -76.344439893059    -122.89315928     37.429338820    0.117D-05 0.565D-10
                            Exc = -9.34847656090     Coul =  46.7778153804    
                              N = 9.9991326785    
                            current damping = 1.000

          Norm of current diis error: 0.21785E-03
          max. resid. norm for Fia-block=  5.820D-05 for orbital      1a         
          max. resid. fock norm         =  7.178D-05 for orbital      6a         

 ENERGY CONVERGED !

          Overall gridpoints after grid construction =         13744

 ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
  12  -76.344781940367    -122.89298071     37.428818200    0.847D-07 0.553D-10
                            Exc = -9.34880752061     Coul =  46.7776257209    
                              N = 9.9999980456    
                            current damping = 1.050

          Norm of current diis error: 0.10583E-03
          max. resid. norm for Fia-block=  2.961D-05 for orbital      1a         
          max. resid. fock norm         =  3.679D-05 for orbital      6a         

 End of SCF iterations

   convergence criteria satisfied after   12 iterations


   *************************************************************************
   TmoleXProject                                                            
   *************************************************************************


                  ------------------------------------------ 
                 |  total energy      =    -76.34478194037  |
                  ------------------------------------------ 
                 :  kinetic energy    =     75.91773104504  :
                 :  potential energy  =   -152.26251298541  :
                 :  virial theorem    =      1.99440628574  :
                 :  wavefunction norm =      1.00000000000  :
                  .......................................... 


 <geterg> : there is no data group $energy 


 <skperg> : $end is missing 


 orbitals $scfmo  will be written to file mos

    irrep                  1a          2a          3a          4a          5a   
 eigenvalues H        -18.75475    -0.90110    -0.46921    -0.31166    -0.23381
            eV        -510.3467    -24.5204    -12.7679     -8.4807     -6.3624
 occupation              2.0000      2.0000      2.0000      2.0000      2.0000

    irrep                  6a          7a          8a          9a         10a   
 eigenvalues H          0.02836     0.10694     0.52630     0.61481     0.86075
            eV           0.7718      2.9101     14.3213     16.7300     23.4225

 end of riscf



 ==============================================================================
                           electrostatic moments
 ==============================================================================

              nuc           elec       ->  total
 ------------------------------------------------------------------------------
                          charge      
 ------------------------------------------------------------------------------
          10.000000     -10.000000       0.000000

 ------------------------------------------------------------------------------
                       dipole moment  
 ------------------------------------------------------------------------------
   x      21.256024     -21.256024       0.000000
   y       0.000000       0.000000       0.000000
   z       9.483242      -8.641801       0.841441

   | dipole moment | =     0.8414 a.u. =     2.1387 debye 

 ------------------------------------------------------------------------------
                     quadrupole moment
 ------------------------------------------------------------------------------
  xx      45.181857     -50.473764      -5.291907
  yy       4.118099      -7.373504      -3.255405
  zz      11.023079     -13.903283      -2.880204
  xy       0.000000       0.000000       0.000000
  xz      20.157602     -18.369033       1.788569
  yz       0.000000       0.000000       0.000000

     1/3  trace=      -3.809172
     anisotropy=       3.827421

 ==============================================================================



    ------------------------------------------------------------------------
         total  cpu-time :   0.96 seconds
         total wall-time :   0.96 seconds
    ------------------------------------------------------------------------


   ****  ridft : all done  ****


    2009-06-14 14:49:18.864 

