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

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    Results obtained by this DEMO version shall not be
    published or used for any kind of publication.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

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


    2009-06-14 14:49:21.387 



                             T U R B O M O L E   

                          a o f o r c e - program

                        using direct algorithms for

                       SCF level calculations of
                         * harmonic force constants
                         * hyperpolarizabilities
                         * IR and RAMAN intensities

                       DFT level calculations of
                         * harmonic force constants
                         * IR intensities
                                                   
       Stephan Boecker, Peter Deglmann, Filipp Furche and Marco Haeser
                          Quantum Chemistry Group
                          Universitaet  Karlsruhe
                                   Germany





     References :

       RI-J implementation:
         Peter Deglmann, Klaus May, Filipp Furche, Reinhart Ahlrichs
                 Chem. Phys. Lett. 384:103 (2004)

       Efficiency, technical details:
         Peter Deglmann, Filipp Furche, Reinhart Ahlrichs
                 Chem. Phys. Lett. 362:511 (2002)

       Search of lowest eigenvalues by iterative diagonalization:
         Peter Deglmann, Filipp Furche
                 J. Chem. Phys. 117:9535 (2002)



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


             FOUND RI-J FLAG !


 NOTE: THIS IS A PRELIMINARY IMPLEMENTATION. THE RI APPROXIMATION IS
       PRESENTLY USED FOR CPKS CONTRIBUTIONS TO THE HESSIAN ONLY! SEE
       MANUAL FOR FURTHER DETAILS.

  
 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


 determining totally symmetric integral contributions 
    - equivalent to irreducible tensor elements - 
 which can be formed within each triple of representations :

             representation triple      contributions

              a     a     a               1

    mo occupation :
   irrep   mo's   occupied
    a       18        5

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

  MOs are in ASCII format !


 reading orbital data $scfmo  from file mos . 

 orbital characterization : scfconv=7


         --------------------------------------------------------------
                   checking mo's by calculating trace(D*S)

              number of electrons : 
                 from trace(D*S)         :   10.000000000000
                 from occupation numbers :   10.000000000000

              molecular charge           :    0.000000000000
         --------------------------------------------------------------

 time elapsed for calculating density matrices :   0.000 sec

 number of non-frozen orbitals          :    18
 number of non-frozen occupied orbitals :     5
 Blocking parameters 
 shells:
    index      start shell   last shell  start bf    last bf    #bf 
       1             1          10             1         19     19
  
           ----------------------
               RI - INFORMATION
           ----------------------

 biggest AO integral is expected to be     4.776656448

 cpu time for 2e-integral bound :      0.01 sec


 Threshold for integral neglect (rithr2):   0.13E-09
 Threshold for integral neglect (rithr1):   0.13E-09

 Contributions to RI integral batches: 
  neglected integral batches:            0
  direct contribution:                   0
  memory contribution:           55
 Core memory available (ricore):                50 MiB
 Core memory needed for (P|Q) and Cholesky:      1 MiB
 Core memory used for integrals:                 1 MiB

 ****************************************
 Memory allocated for RIDFT: 1 MiB
 ****************************************

  
           ------------------
           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
  

 Derivatives of quadrature weights will be included

          Overall gridpoints after grid construction =         13744
 Ordering of quadrature gridpoints disabled.




 OCCUPIED-OCCUPIED TENSOR SPACES :

          IRREP   tensor space dimension   number of roots

           a                25                   3

 OCCUPIED-VIRTUAL TENSOR SPACES :

          IRREP   tensor space dimension   number of roots

           a                65                   3




 CONSTRUCTING integral bounds

 setting up bound for integral derivative estimation

 increment for numerical differentiation : 0.00050000

 machine precision:    2.2204460492503131E-016

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


   disc space (kbyte) allocation for  1 2e-integral file(s) :
   --------------------------------------------------------
   twoint                                                 0
   --------------------------------------------------------

 maximum number of buffers which may be written onto 2e-file(s) =         0




 PREPARING NUMERICAL INTEGRATION

 Remaining core memory for DFT =          200 MB

 Memory needed per atom    =            4 KiB

     i. e.            3 atoms per loop

 Calculating ground state density on molecular grid

 Integral of ground state density: N =   9.999998045624496    




 CONSTRUCTING first deriv. of <mu|x,y,z|nu> -> Dip. deriv.
  dipole integral derivatives will be neglected if
  expon. factor <0.263158E-10
      ...terminated. cpu:       0.00       wall:       0.00




 CONSTRUCTING first deriv. of  <mu|nu>
                               <mu|h|nu>    -> RHS
              second deriv. of <mu|nu>      -> Hessian
                               <mu|h|nu>    -> Hessian
                               nucl. rep.   -> Hessian
     integrals are neglected if expon. factor <   9.9999999999999998E-013
      ...terminated. cpu:       0.00       wall:       0.00




 CONSTRUCTING second deriv. of 2e energy    -> Hessian
   treating Coulomb (and exchange) contribution
     integrals will be neglected if total contribution < 
   2.6315789473684208E-008
      ...terminated. cpu:       0.07       wall:       0.07
   treating exchange-correlation contribution
      ...terminated. cpu:       1.93       wall:       1.93




 CONSTRUCTING S(i,j)xi
      ...terminated. cpu:       0.00       wall:       0.00




 CONSTRUCTING <i|x,y,z|j>*S(i,j)xi          -> Dip. deriv.
      ...terminated. cpu:       0.01       wall:       0.01




 CONSTRUCTING epsilon(i)*S(i,j)xi*S(i,j)chi -> Hessian
      ...terminated. cpu:       0.00       wall:       0.00




 CONSTRUCTING G(a,i)[S(k,l)xi]              -> RHS
              G(i,j)[S(k,l)xi]*S(i,j)chi    -> Hessian

         Maximum core memory set to           200 MB
         This corresponds to        62119 vectors in CAO basis
      ...terminated. cpu:       0.25       wall:       0.25




 CONSTRUCTING G(mu,nu)[D(kap,lam)]xi

          Maximum core memory set to           200 MB
          Atoms treated simultaneously :            3
      ...terminated. cpu:       0.78       wall:       0.78




 CONSTRUCTING F(a,i)xi                      -> RHS
              F(i,j)xi*S(i,j)chi            -> Hessian

        Maximum core memory set to          200 MB
        This corresponds to       102801 vectors in CAO basis
      ...terminated. cpu:       0.00       wall:       0.00




 CONSTRUCTING epsilon(i)*S(a,i)xi           -> RHS
      ...terminated. cpu:       0.01       wall:       0.01




 SOLVING CPHF equations

 Residuum convergence criterium   :   1.0000000000000001E-005

 Maximum number of Davidson iterations set to           25
  Switching to small grid
        preparing numerical integration ....
          Overall gridpoints after grid construction =          3536

 Calculating ground state density on molecular grid

 Integral of ground state density: N =   9.999132733379824    




                       Block Davidson iteration


 total number of roots to be determined:   3


 maximum core memory set to   200 MB,
 corresponding to    55188 vectors in CAO basis


 maximum number of simultaneously treated vectors (including degeneracy):   3


 Iteration IRREP Converged      Max. Euclidean
                 roots          residual norm

    1       a        0        1.006029138437974D-01

    2       a        0        6.893423531696883D-03

    3       a        0        5.387373282071550D-04

    4       a        2        1.014723798159501D-05

    5       a        3        9.740519126946538D-06


 converged!

  Switching to fine grid
        preparing numerical integration ....
          Overall gridpoints after grid construction =         13744

 Calculating ground state density on molecular grid

 Integral of ground state density: N =   9.999998045624562    



 Iteration IRREP Converged      Max. Euclidean
                 roots          residual norm

    6       a        0        6.360235108673162D-05


 NOTE: Residual norms are larger than 1.00D-05 due to mgrid option!

      ...terminated. cpu:       0.79       wall:       0.79




 CONSTRUCTING <a|x,y,z|i>*U(a,i)xi          -> Dip. deriv.
      ...terminated. cpu:       0.00       wall:       0.00




 CONSTRUCTING RHS(a,i)xi*U(a,i)chi          -> Hessian
      ...terminated. cpu:       0.00       wall:       0.00





            -----------------------
            permanent dipole moment
            -----------------------

                                   x                y                z
    electronic part       :  -21.2560242740     0.0000000000    -8.6418007519
     nuclear   part       :   21.2560242740     0.0000000000     9.4832417862
     total                :    0.0000000000     0.0000000000     0.8414410342

 with reference to the point :   0.0000000        0.0000000        0.0000000
 (given in atomic units)
    | dipole |       :    2.1387459426  debye

 dipole moment written onto $dipole

             -----------------------------------
             rotational and vibrational analysis
             -----------------------------------


            ==============================================================
            ATOMIC WEIGHTS (average over the natural occurance of isotops)
            ==============================================================
            ('*' denotes special isotop !)
              1     o                15.99940
              2     h                 1.00797
              3     h                 1.00797

          -------------------------------------------------
          CARTESIAN FORCE CONSTANT MATRIX (hartree/bohr**2)
         (translational & rotational space projected out)
          -------------------------------------------------

   ATOM              1 o                           2 h 
                  dx        dy        dz        dx        dy        dz
   1 o     dx  0.0000000
           dy  0.0000000 0.6482607
           dz  0.0000000 0.0000000 0.4344317
   2 h     dx  0.0000000 0.0000000 0.0000000 0.0000000
           dy  0.0000000-0.3241304-0.1961991 0.0000000 0.3519712
           dz  0.0000000-0.2544267-0.2172159 0.0000000 0.2253129 0.2084643
   3 h     dx  0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
           dy  0.0000000-0.3241304 0.1961991 0.0000000-0.0278409 0.0291138
           dz  0.0000000 0.2544267-0.2172159 0.0000000-0.0291138 0.0087516

   ATOM              3 h 
                  dx        dy        dz
   3 h     dx  0.0000000
           dy  0.0000000 0.3519712
           dz  0.0000000-0.2253129 0.2084643


 keyword $hessian missing in file <control>


   *** projected hessian written onto $hessian (projected), file=<control> ***

 dipole moment in principle axis system (a.u.) :
     0.0000000000     0.0000000000     0.8414410342
 norm :   0.8414410342354834     

 rotational constants b for rotations around axis of inertia
 and optical intensities for (1 <-- 0) transition

   b   :     9.3735251547    26.5034578335    14.5027323426   (cm**(-1))
   b   :      281011.2146      794553.6769      434780.9777     (MHz)
  int. :     0.0000000000     0.0000000000     0.7080230141     (a.u.)

   x   :     1.0000000000     0.0000000000     0.0000000000
   y   :     0.0000000000     1.0000000000     0.0000000000
   z   :     0.0000000000     0.0000000000     1.0000000000

 keyword $vibrational normal modes missing in file <control>


   ***  normal modes written onto $vibrational normal modes, file=<control>  ***

 keyword $vibrational reduced masses missing in file <control>


 keyword $vibrational spectrum missing in file <control>


   ***  vibrational spectroscopic data written onto$vibrational spectrum   
        file=<control>  ***

          ---------------------------------------------------
          NORMAL MODES and VIBRATIONAL FREQUENCIES (cm**(-1))
          ---------------------------------------------------

 imaginary wave numbers indicate a negative curvature of the energy surface.
 zero frequency modes have no physical meaning except being generators of
 translations and rotations. each vibrational normal mode - given in terms of
 cartesian displacement vectors of all atoms - has been normalized to unity.
 to obtain mass-weigthed normal coordinates in a.u. divide the tabulated
 modes by sqrt(reduced mass * 1822.88853).
 band intensities or cross sections refer to independent non-degenerate normal
 modes, that is, the intensities of degenerate modes have yet to be added.
 dDIP/dQ is the normal mode derivative of the dipole moment.


       mode               1        2        3        4        5        6

     frequency           0.00     0.00     0.00     0.00     0.00     0.00

     symmetry                                                             

        IR                -        -        -        -        -        - 
|dDIP/dQ|   (a.u.)     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
intensity (km/mol)       0.00     0.00     0.00     0.00     0.00     0.00
intensity (  %   )       0.00     0.00     0.00     0.00     0.00     0.00

       RAMAN              -        -        -        -        -        - 

  1   o           x   0.00000  0.00000  0.00000  0.00000  1.00000  0.00000
                  y  -0.05013  0.54659  0.01626  0.00000  0.00000  0.04748
                  z   0.09882  0.06227  0.29799  0.00000  0.00000 -0.10223
  2   h           x   0.00000  0.00000  0.00000  1.00000  0.00000  0.00000
                  y   0.39789  0.49771 -0.21765  0.00000  0.00000  0.12772
                  z  -0.47195  0.12455  0.59598  0.00000  0.00000 -0.20445
  3   h           x   0.00000  0.43177 -0.67897  0.00000  0.00000 -0.95544
                  y   0.39789  0.49771 -0.21765  0.00000  0.00000  0.12772
                  z   0.66959  0.00000  0.00000  0.00000  0.00000  0.00000

reduced mass(g/mol)     1.192    5.545    2.343    1.008   15.999    1.198


       mode               7        8        9

     frequency        1563.96  3731.36  3847.54

     symmetry            a        a        a   

        IR               YES      YES      YES
|dDIP/dQ|   (a.u.)     0.0061   0.0005   0.0033
intensity (km/mol)      65.09     0.43    19.41
intensity (  %   )     100.00     0.65    29.82

       RAMAN             YES      YES      YES

  1   o           x   0.00000  0.00000  0.00000
                  y   0.00000  0.00000 -0.06991
                  z  -0.07038  0.05028  0.00000
  2   h           x   0.00000  0.00000  0.00000
                  y  -0.43071 -0.58269  0.55486
                  z   0.55858 -0.39902  0.43554
  3   h           x   0.00000  0.00000  0.00000
                  y   0.43071  0.58269  0.55486
                  z   0.55858 -0.39902 -0.43554

reduced mass(g/mol)     1.082    1.046    1.081


         **************************************************************
         *                                                            *
         *  zero point VIBRATIONAL energy  :      0.0208290  Hartree  *
         *    SCF-energy                   :    -76.3447819           *
         *    SCF + E(vib0)                :    -76.3239530           *
         *                                                            *
         **************************************************************




 time elapsed for vibrational analysis     0.08 sec


    ------------------------------------------------------------------------
         total  cpu-time :   4.56 seconds
         total wall-time :   4.56 seconds
    ------------------------------------------------------------------------


   ****  force : all done  ****


    2009-06-14 14:49:25.934 

