File: dvb_sp_d.adfout

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(INPUT FILE)
Create H   file=/usr/local/adf/adf2013.01-r38472.3.507/atomicdata/SZ/H
XC
 GGA Blyp
End
End Input

 *******************************************************************************
 *                                                                             *
 *  -------------------------------------                                      *
 *   Amsterdam Density Functional  (ADF)         2013.01   April 2, 2013       *
 *  -------------------------------------                                      *
 *                                               Build 201309012319            *
 *                                                                             *
 *                                                                             *
 *                              =================                              *
 *                              |               |                              *
 *                              |     A D F     |                              *
 *                              |               |                              *
 *                              =================                              *
 *                                                                             *
 *                                                                             *
 *   Online information and documentation:  http://www.scm.com                 *
 *   E-mail:  support@scm.com   info@scm.com                                   *
 *                                                                             *
 *   Scientific publications using ADF results must be properly referenced     *
 *   See the User Manuals (or the web site) for recommended citations          *
 *   The terms and conditions of the End User License Agreement apply to       *
 *   the use of ADF, http://www.scm.com/Sales/LicAgreement.html                *
 *                                                                             *
 ********************  x86_64_linux_intel / platform_mpi  **********************
 
 ADF 2013.01  RunTime: Feb19-2014 06:13:39  Nodes: 1  Procs: 1

 
 Hydrogen (SZ)



 ===========================
 A T T A C H E D   F I L E S
 ===========================
  
 CREATE - Data File:    /usr/local/adf/adf2013.01-r38472.3.507/atomicdata/SZ/H
                        Hydrogen (SZ)



 ===============================
 M O D E L   P A R A M E T E R S
 ===============================
  
 DENSITY FUNCTIONAL POTENTIAL (scf)
    LDA:                               Exchange only                           == Not Default ==
    Gradient Corrections:              Becke88 LYP                             == Not Default ==

 SPIN  (restricted / unrestr.)
    Molecule:                          Restricted                               

 OTHER ASPECTS
    Relativistic Corrections:          ---                                      

    Nuclear Charge Density Model:      Point Charge Nuclei                                                                                                                                                                                     
    Core Treatment:                    Frozen Orbital(s)                        

    Hyperfine or Zeeman Interaction:   ---                                      



 =====================================
 S Y M M E T R Y ,   E L E C T R O N S
 =====================================
  
 Symmetry: ATOM

 Irreducible Representations, including subspecies
 -------------------------------------------------
 S
 P:x  P:y  P:z
 D:z2  D:x2-y2  D:xy  D:xz  D:yz
 F:z3  F:z  F:xyz  F:z2x  F:z2y  F:x  F:y


 Configuration of Valence Electrons
 ==================================

          Occupation Numbers
          -------------------------------------------------
 S        1
 P        0
 D        0
 F        0
          -------------------------------------------------

 Total:   1

 Net Charge: 0 (Nuclei minus Electrons)

 Preset values for MO occupations will be applied through SCF cycle no. 1000000
 Thereafter, the program will assign electrons to MOs that are spatially
 similar to the occupied MOs in a "reference" cycle ("KeepOrbitals").
 The reference cycle is always the PREVIOUS cycle: it will evolve with
 the SCF procedure.



 ================================
 (Slater-type)  F U N C T I O N S  ***  (Basis and Fit)  ***
 ================================
  

 Atom Type    1  (H)
 ==============

 Valence Basis Sets:   1
 -----------------------
   1 S    1.240000

 Charge Fitting Sets (for the computation of the Coulomb Potential):  11
 -----------------------------------------------------------------------
   1 S    3.160000
   1 S    2.090000
   1 S    1.380000
   2 S    1.500000
   2 P    4.000000
   2 P    2.650000
   2 P    1.750000
   3 D    4.000000
   3 D    2.500000
   4 F    3.000000
   5 G    4.000000


 BAS: List of all Elementary Cartesian Basis Functions
 =====================================================

 The numbering in the list below (to the right of the function characteristics) is referred
 to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation
 (as contrasted to the SFO representation).

 Notes:
 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and
    an exponential decay factor alpha.
 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on
    all atoms of that type.
 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a
    degree of freedom in the valence set, but only used to ensure orthogonalization of
    the other valence basis functions on the frozen Core Orbitals.


 (power of) X  Y  Z  R     Alpha  on Atom
            ==========     =====     ==========

 H                                    1
                                  ---------------------------------------------------------------------------
            0  0  0  0     1.240      1

 Total number of charge fitting functions (nprimf)        50
 Total number of Cartesian basis functions (naos)          1
 Total number of Cartesian core functions  (ncos)          0



 BAS: List of all Elementary Cartesian Basis Functions
 =====================================================

 The numbering in the list below (to the right of the function characteristics) is referred
 to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation
 (as contrasted to the SFO representation).

 Notes:
 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and
    an exponential decay factor alpha.
 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on
    all atoms of that type.
 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a
    degree of freedom in the valence set, but only used to ensure orthogonalization of
    the other valence basis functions on the frozen Core Orbitals.


 (power of) X  Y  Z  R     Alpha  on Atom
            ==========     =====     ==========

 H                                    1
                                  ---------------------------------------------------------------------------
            0  0  0  0     1.240      1
1
 ***************************************************************************************************



                                              ***********************
                                              *  T E C H N I C A L  *
                                              ***********************
  



 =============================================================
 P A R A L L E L I Z A T I O N  and  V E C T O R I Z A T I O N
 =============================================================
  
 Nr of parallel processes:                                1
 Maximum vector length in NumInt loops:                 128



 ===============
 I O  vs.  C P U  ***  (store numerical data on disk or recalculate)  ***
 ===============
  
 Basis functions:   recalculate when needed
 Fit functions:     recalculate when needed

 IO buffersize (Mb):                                     64.000000



 =====================
 S C F   U P D A T E S
 =====================
  
 Max. nr. of cycles:                               300
 Convergence criterion:                              0.0000000100
   secondary criterion:                              0.0000000100

 Mix parameter (when DIIS does not apply):           0.2000000000
 Special mix parameter for the first cycle:          1.0000000000


 DIIS (Direct Inversion in Iteration Space)
    Replace damping when SCF Error is below:         0.5000000000
    Apply anyway after SCF cycle:
                                                     5
    (Max.) nr. of expansion vectors:                10

    Upperbound on expansion coefficients:            5.0000000000
    (when exceeded, IterationSpace is re-built)
    2nd Upperbound on coefficients:                 25.0000000000
    (when exceeded, simple damping will be used)
 Automatic ElectronSmearing (in case of problematic SCF convergence) disabled



 =================
 P R E C I S I O N  ***  (General: NumInt, NeglectFunctionTails, ...)  ***
 =================
  

 NumInt:           Target precision:                10.0000000000
 -------           Initial precision:               10.0000000000
                   Min. precision (optimization):   10.0000000000

 Neglect Functions:          Basis functions:        0.1000000000E-11
 ------------------          Fit functions:          0.1000000000E-11



 ===========================
 L I N E A R   S C A L I N G
 ===========================
  

 Cut-off radii density fit:                        0.1000000000E-13
 Overlap cut-off criterion AO matrix elements:     0.1000000000E-11
 Cut-offs for Coulomb potential and fitted density:0.1000000000E-13
 Cut-off criterion for Coulomb multipole terms:    0.1000000000E-13
 Progressive Convergence parameter:                 0.000000000    
1
 ***************************************************************************************************



                                            ***************************
                                            *  C O M P U T A T I O N  *
                                            ***************************
  

 Number of elements of the density matrix on this node (used, total):         1         1



 ====================================================
 Numerical Integration : Voronoi Polyhedra (Te Velde)
 ====================================================
  
 General Accuracy Parameter :                         10.00

 Symmetry used in the points section:  ATOM  


 Summary of the Symmetry Unique Points:
 --------------------------------------
    Nr. of used Symmetry Operators                     1

    Points in the Atomic Spheres                      34
    Points in the Atomic Polyhedra                     0
    Points in the Outer Region                         0
    ----------------------------------------------------
    Total                                             34

    Sum of Weights                                 33854.777883

 Total nr. of points:         34
 Nr. of blocks:                1
 Block length:                34
 Nr. of dummy points:          0


 Test of Precision of the Numerical Integration Grid
 ===================================================

 Integral of the Total Core Density:                   0.00000000000000



 =====
 S C F
 =====
  

 CYCLE    1
 orbitals (Q,E):
 ---------------
 S :1...1            ( 1.00    -0.1216)

 CYCLE    2
 d-Pmat  mean:  0.00E+00
 imax=      1:  0.00E+00
 orbitals (Q,E):
 ---------------
 S :1...1            ( 1.00    -0.1216)

 SCF CONVERGED

 CYCLE    3
1
 ***************************************************************************************************



                                                *******************
                                                *  R E S U L T S  *
                                                *******************
  
 *** Setting up for NEW gradients in focky
 *** Using FIT density in focky

 Orbital Energies, per Irrep and Spin:
 ======================================
                        Occup              E (au)              E (eV)       Diff (eV) with prev. cycle
                        -----      --------------------        ------       --------------------------
 S
               1        1.000     -0.12163331707833E+00        -3.310               0.00E+00


 Partially Occupied:
               1 S                -0.12163331707833E+00
  


 All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated



 =======================================
 M U L L I K E N   P O P U L A T I O N S
 =======================================
  
 The survey below gives for each atom:
 a) the total charge (Z minus electrons)
 b) the net spin polarization (nr of electrons spin-A minus spin-B)
 c) for each spin the atomic electron valence density (integrated) per L-value.

 Atom              Charge    Spin density          S         P         D         F
 ----              ------    ------------       ------    ------    ------    ------
 1 H               0.0000                       1.0000    0.0000    0.0000    0.0000

 Populations of individual BAS functions
 ----------------------------------------
 1 H            1.0000

 Gross Charges per Atom (Z minus electrons)
 ==========================================
             0.0000
 Net Total:  0.00000000


 Atom-Atom Population Matrix (off-diagonal elements not doubled)
 ===============================================================

     1 :     1.0000



 =============
 Dipole Moment  ***  (Debye)  ***
 =============
  
 Vector   :         0.00000000      0.00000000      0.00000000
 Magnitude:         0.00000000

 This molecular dipole moment is calculated with analytic integration



 =========================================
 Quadrupole Moment (Buckingham convention)  ***  (a.u.)  ***
 =========================================
  
      quad-xx        quad-xy        quad-xz        quad-yy        quad-yz        quad-zz
      0.00000000     0.00000000     0.00000000     0.00000000     0.00000000     0.00000000

 This molecular quadrupole moment is calculated with analytic integration



 ===============================================================================
 Electrostatic potential at the Nuclei due to valence electrons and other nuclei
 ===============================================================================
  
         Atom                  Potential
         ----                  ---------
     1)   H                   1.23926638
 
 
 ========================
 No memory problems found
 ========================
 
 Maximum number of active allocate calls:         264
 
 *******************************************************************************

                             A D F   E X I T
 NORMAL TERMINATION



 =================
 Timing Statistics
 =================
  
 Total Used :                     CPU=        0.09      System=        0.05     Elapsed=        0.20

 Calls  Section                     ( Mean, Percentage )
 ---------------------------------------------------------------------------------------------------
     3  ><      ................      0.00    0.00             0.00    2.04             0.00    1.21
     1  INIT    ................      0.01    9.57             0.00    2.04             0.02    9.49
     1  GEOMET  ................      0.01    9.57             0.02   40.82             0.04   19.31
     1  INPUTA  ................      0.00    2.13             0.00    0.00             0.00    0.75
     1  MAINSY  ................      0.00    2.13             0.00    4.08             0.01    4.14
     1  SYMFIT  ................      0.00    1.06             0.00    0.00             0.00    0.23
     1  CORORT  ................      0.00    0.00             0.00    2.04             0.00    0.54
     1  SYMORB  ................      0.00    0.00             0.00    0.00             0.00    0.53
     1  FITINT  ................      0.00    2.13             0.00    4.08             0.02    8.28
     1  CLSMAT  ................      0.00    0.00             0.00    2.04             0.00    0.57
     1  ORTHON  ................      0.00    1.06             0.00    2.04             0.00    0.68
     1  GENPT   ................      0.00    2.13             0.00    8.16             0.01    4.53
     1  PTBAS   ................      0.00    2.13             0.00    0.00             0.00    1.33
     3  FOCKY   ................      0.01   38.30             0.00   20.41             0.02   24.99
     3  FOCKTR  ................      0.00    1.06             0.00    2.04             0.00    0.55
     3  FOCKNM  ................      0.00    0.00             0.00    0.00             0.00    0.05
     3  SDIIS   ................      0.00    1.06             0.00    0.00             0.00    1.61
     3  EMERGE  ................      0.00    2.13             0.00    4.08             0.00    4.66
     1  COREPS  ................      0.00    4.25             0.00    0.00             0.00    1.90
     1  POPAN   ................      0.00    2.13             0.00    0.00             0.00    1.12
     1  DEBYE   ................      0.00    0.00             0.00    0.00             0.00    0.52
     1  QMPOT   ................      0.00    1.06             0.00    2.04             0.00    0.91
     1  EXIT PROCEDURE .........      0.02   18.08             0.00    4.08             0.02   12.10


 Currently Open Files (EXIT00)
 ====================

 Unit    Access Format  Status   Type       Ident (file)
 -------------------------------------------------------
   3      SEQ    FORM   TRANSP  NORMAL      LOGFILE
                                          ( logfile )


 Buffered I/O statistics
 =======================
 Memory available:                     67108864
 Number of records fitting in memory:     16131
 Input :   3.0% of                         1091  *4k bytes
 Output:  13.8% of                          932  *4k bytes
 Records from serial files evicted:           0
                    others evicted:           0
 Hash table lookups:       5461 with          0 conflicts (  0.00%)

 ***************************************************************************************************
 (LOGFILE)
 <Feb19-2014> <06:13:39>  ADF 2013.01  RunTime: Feb19-2014 06:13:39  Nodes: 1  Procs: 1
 <Feb19-2014> <06:13:39>  Hydrogen (SZ)
 <Feb19-2014> <06:13:39>  RunType   : CREATE
 <Feb19-2014> <06:13:39>  Net Charge: 0 (Nuclei minus Electrons)
 <Feb19-2014> <06:13:39>  Symmetry  : ATOM
  Coordinates
    Atom         X           Y           Z   (Angstrom)
    1.H         0.000000    0.000000    0.000000
 <Feb19-2014> <06:13:39>  >>>> CORORT
 <Feb19-2014> <06:13:39>  >>>> FITINT
 <Feb19-2014> <06:13:39>  >>>> CLSMAT
 <Feb19-2014> <06:13:39>  >>>> ORTHON
 <Feb19-2014> <06:13:39>  >>>> GENPT
 <Feb19-2014> <06:13:39>  Acc.Num.Int.=  10.000
 <Feb19-2014> <06:13:39>  Block Length=  34
 <Feb19-2014> <06:13:39>  >>>> PTBAS
 <Feb19-2014> <06:13:39>  >>>> CYCLE
 <Feb19-2014> <06:13:39>    1
 <Feb19-2014> <06:13:39>    2  ErrMat   0.00000000  MaxEl  0.00000000
 <Feb19-2014> <06:13:39>  SCF converged
 <Feb19-2014> <06:13:39>    3  ErrMat   0.00000000  MaxEl  0.00000000
 <Feb19-2014> <06:13:39>   Solutions with partially occupied orbitals may not be
 <Feb19-2014> <06:13:39>   lowest in energy. You might consider lowering the
 <Feb19-2014> <06:13:39>   symmetry in the input and explicitly specifying integer
 <Feb19-2014> <06:13:39>   occupations. In that case always check that you obtain
 <Feb19-2014> <06:13:39>   an aufbau solution.
 <Feb19-2014> <06:13:39>  >>>> POPAN
 <Feb19-2014> <06:13:39>  >>>> DEBYE
 <Feb19-2014> <06:13:39>  NORMAL TERMINATION
 <Feb19-2014> <06:13:39>  END
(INPUT FILE)
Create C   file=/usr/local/adf/adf2013.01-r38472.3.507/atomicdata/SZ/C
XC
 GGA Blyp
End
End Input

 *******************************************************************************
 *                                                                             *
 *  -------------------------------------                                      *
 *   Amsterdam Density Functional  (ADF)         2013.01   April 2, 2013       *
 *  -------------------------------------                                      *
 *                                               Build 201309012319            *
 *                                                                             *
 *                                                                             *
 *                              =================                              *
 *                              |               |                              *
 *                              |     A D F     |                              *
 *                              |               |                              *
 *                              =================                              *
 *                                                                             *
 *                                                                             *
 *   Online information and documentation:  http://www.scm.com                 *
 *   E-mail:  support@scm.com   info@scm.com                                   *
 *                                                                             *
 *   Scientific publications using ADF results must be properly referenced     *
 *   See the User Manuals (or the web site) for recommended citations          *
 *   The terms and conditions of the End User License Agreement apply to       *
 *   the use of ADF, http://www.scm.com/Sales/LicAgreement.html                *
 *                                                                             *
 ********************  x86_64_linux_intel / platform_mpi  **********************
 
 ADF 2013.01  RunTime: Feb19-2014 06:13:42  Nodes: 1  Procs: 1

 Carbon (SZ)



 ===========================
 A T T A C H E D   F I L E S
 ===========================
  
 CREATE - Data File:    /usr/local/adf/adf2013.01-r38472.3.507/atomicdata/SZ/C
                        Carbon (SZ)



 ===============================
 M O D E L   P A R A M E T E R S
 ===============================
  
 DENSITY FUNCTIONAL POTENTIAL (scf)
    LDA:                               Exchange only                           == Not Default ==
    Gradient Corrections:              Becke88 LYP                             == Not Default ==

 SPIN  (restricted / unrestr.)
    Molecule:                          Restricted                               

 OTHER ASPECTS
    Relativistic Corrections:          ---                                      

    Nuclear Charge Density Model:      Point Charge Nuclei                                                                                                                                                                                     
    Core Treatment:                    Frozen Orbital(s)                        

    Hyperfine or Zeeman Interaction:   ---                                      



 =====================================
 S Y M M E T R Y ,   E L E C T R O N S
 =====================================
  
 Symmetry: ATOM

 Irreducible Representations, including subspecies
 -------------------------------------------------
 S
 P:x  P:y  P:z
 D:z2  D:x2-y2  D:xy  D:xz  D:yz
 F:z3  F:z  F:xyz  F:z2x  F:z2y  F:x  F:y


 Configuration of Valence Electrons
 ==================================

          Occupation Numbers
          -------------------------------------------------
 S        2*2
 P        2
 D        0
 F        0
          -------------------------------------------------

 Total:   6

 Net Charge: 0 (Nuclei minus Electrons)

 Preset values for MO occupations will be applied through SCF cycle no. 1000000
 Thereafter, the program will assign electrons to MOs that are spatially
 similar to the occupied MOs in a "reference" cycle ("KeepOrbitals").
 The reference cycle is always the PREVIOUS cycle: it will evolve with
 the SCF procedure.



 ================================
 (Slater-type)  F U N C T I O N S  ***  (Basis and Fit)  ***
 ================================
  

 Atom Type    1  (C)
 ==============

 Valence Basis Sets:   3
 -----------------------
   1 S    5.670000
   2 S    1.720000
   2 P    1.720000

 Charge Fitting Sets (for the computation of the Coulomb Potential):  22
 -----------------------------------------------------------------------
   1 S   11.340000
   2 S   13.540000
   2 S    9.660000
   2 S    6.890000
   2 S    4.920000
   3 S    5.130000
   3 S    3.860000
   3 S    2.900000
   3 S    2.180000
   3 S    1.640000
   2 P    7.390000
   2 P    4.710000
   3 P    4.410000
   3 P    3.020000
   3 P    2.060000
   3 D    3.440000
   3 D    2.690000
   3 D    2.100000
   3 D    1.640000
   4 F    5.400000
   4 F    3.550000
   5 G    4.500000


 BAS: List of all Elementary Cartesian Basis Functions
 =====================================================

 The numbering in the list below (to the right of the function characteristics) is referred
 to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation
 (as contrasted to the SFO representation).

 Notes:
 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and
    an exponential decay factor alpha.
 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on
    all atoms of that type.
 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a
    degree of freedom in the valence set, but only used to ensure orthogonalization of
    the other valence basis functions on the frozen Core Orbitals.


 (power of) X  Y  Z  R     Alpha  on Atom
            ==========     =====     ==========

 C                                    1
                                  ---------------------------------------------------------------------------
            0  0  0  0     5.670      1
            0  0  0  1     1.720      2
            1  0  0  0     1.720      3
            0  1  0  0     1.720      4
            0  0  1  0     1.720      5

 Total number of charge fitting functions (nprimf)        84
 Total number of Cartesian basis functions (naos)          5
 Total number of Cartesian core functions  (ncos)          0



 BAS: List of all Elementary Cartesian Basis Functions
 =====================================================

 The numbering in the list below (to the right of the function characteristics) is referred
 to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation
 (as contrasted to the SFO representation).

 Notes:
 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and
    an exponential decay factor alpha.
 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on
    all atoms of that type.
 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a
    degree of freedom in the valence set, but only used to ensure orthogonalization of
    the other valence basis functions on the frozen Core Orbitals.


 (power of) X  Y  Z  R     Alpha  on Atom
            ==========     =====     ==========

 C                                    1
                                  ---------------------------------------------------------------------------
            0  0  0  0     5.670      1
            0  0  0  1     1.720      2
            1  0  0  0     1.720      3
            0  1  0  0     1.720      4
            0  0  1  0     1.720      5
1
 ***************************************************************************************************



                                              ***********************
                                              *  T E C H N I C A L  *
                                              ***********************
  



 =============================================================
 P A R A L L E L I Z A T I O N  and  V E C T O R I Z A T I O N
 =============================================================
  
 Nr of parallel processes:                                1
 Maximum vector length in NumInt loops:                 128



 ===============
 I O  vs.  C P U  ***  (store numerical data on disk or recalculate)  ***
 ===============
  
 Basis functions:   recalculate when needed
 Fit functions:     recalculate when needed

 IO buffersize (Mb):                                     64.000000



 =====================
 S C F   U P D A T E S
 =====================
  
 Max. nr. of cycles:                               300
 Convergence criterion:                              0.0000000100
   secondary criterion:                              0.0000000100

 Mix parameter (when DIIS does not apply):           0.2000000000
 Special mix parameter for the first cycle:          1.0000000000


 DIIS (Direct Inversion in Iteration Space)
    Replace damping when SCF Error is below:         0.5000000000
    Apply anyway after SCF cycle:
                                                     5
    (Max.) nr. of expansion vectors:                10

    Upperbound on expansion coefficients:            5.0000000000
    (when exceeded, IterationSpace is re-built)
    2nd Upperbound on coefficients:                 25.0000000000
    (when exceeded, simple damping will be used)
 Automatic ElectronSmearing (in case of problematic SCF convergence) disabled



 =================
 P R E C I S I O N  ***  (General: NumInt, NeglectFunctionTails, ...)  ***
 =================
  

 NumInt:           Target precision:                10.0000000000
 -------           Initial precision:               10.0000000000
                   Min. precision (optimization):   10.0000000000

 Neglect Functions:          Basis functions:        0.1000000000E-11
 ------------------          Fit functions:          0.1000000000E-11



 ===========================
 L I N E A R   S C A L I N G
 ===========================
  

 Cut-off radii density fit:                        0.1000000000E-13
 Overlap cut-off criterion AO matrix elements:     0.1000000000E-11
 Cut-offs for Coulomb potential and fitted density:0.1000000000E-13
 Cut-off criterion for Coulomb multipole terms:    0.1000000000E-13
 Progressive Convergence parameter:                 0.000000000    
1
 ***************************************************************************************************



                                            ***************************
                                            *  C O M P U T A T I O N  *
                                            ***************************
  

 Number of elements of the density matrix on this node (used, total):        15        15



 ====================================================
 Numerical Integration : Voronoi Polyhedra (Te Velde)
 ====================================================
  
 General Accuracy Parameter :                         10.00

 Symmetry used in the points section:  ATOM  


 Summary of the Symmetry Unique Points:
 --------------------------------------
    Nr. of used Symmetry Operators                     1

    Points in the Atomic Spheres                      48
    Points in the Atomic Polyhedra                     0
    Points in the Outer Region                         0
    ----------------------------------------------------
    Total                                             48

    Sum of Weights                                 58501.056183

 Total nr. of points:         48
 Nr. of blocks:                1
 Block length:                48
 Nr. of dummy points:          0


 Test of Precision of the Numerical Integration Grid
 ===================================================

 Integral of the Total Core Density:                   0.00000000000000



 =====
 S C F
 =====
  

 CYCLE    1
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00   -17.2281)  ( 2.00    -3.3737)
 P :1...1            ( 2.00    -3.0741)

 CYCLE    2
 d-Pmat  mean:  0.00E+00
 imax=      5:  0.00E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -9.7601)  ( 2.00    -0.3637)
 P :1...1            ( 2.00    -0.0244)

 SCF CONVERGED

 CYCLE    3
1
 ***************************************************************************************************



                                                *******************
                                                *  R E S U L T S  *
                                                *******************
  
 *** Setting up for NEW gradients in focky
 *** Using FIT density in focky

 Orbital Energies, per Irrep and Spin:
 ======================================
                        Occup              E (au)              E (eV)       Diff (eV) with prev. cycle
                        -----      --------------------        ------       --------------------------
 S
               1        2.000     -0.97601381783327E+01      -265.587               0.00E+00
               2        2.000     -0.36369143932963E+00        -9.897               0.00E+00
 P
               1        2.000     -0.24432272455359E-01        -0.665               0.00E+00


 Partially Occupied:
               1 P                -0.24432272455359E-01
  
 HOMO :        2 S                -0.36369143932963E+00
  


 Orbital Energies, all Irreps
 ========================================

 Irrep        no.  (spin)   Occup              E (au)                E (eV)
 ---------------------------------------------------------------------------
 S             1             2.00       -0.97601381783327E+01      -265.5869
 S             2             2.00       -0.36369143932963E+00        -9.8965
 P             1             2.00       -0.24432272455359E-01        -0.6648


 All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated



 =======================================
 M U L L I K E N   P O P U L A T I O N S
 =======================================
  
 The survey below gives for each atom:
 a) the total charge (Z minus electrons)
 b) the net spin polarization (nr of electrons spin-A minus spin-B)
 c) for each spin the atomic electron valence density (integrated) per L-value.

 Atom              Charge    Spin density          S         P         D         F
 ----              ------    ------------       ------    ------    ------    ------
 1 C               0.0000                       4.0000    2.0000    0.0000    0.0000

 Populations of individual BAS functions
 ----------------------------------------
 1 C            2.0000  2.0000  0.6667  0.6667  0.6667

 Gross Charges per Atom (Z minus electrons)
 ==========================================
             0.0000
 Net Total:  0.00000000


 Atom-Atom Population Matrix (off-diagonal elements not doubled)
 ===============================================================

     1 :     6.0000



 =============
 Dipole Moment  ***  (Debye)  ***
 =============
  
 Vector   :         0.00000000      0.00000000      0.00000000
 Magnitude:         0.00000000

 This molecular dipole moment is calculated with analytic integration



 =========================================
 Quadrupole Moment (Buckingham convention)  ***  (a.u.)  ***
 =========================================
  
      quad-xx        quad-xy        quad-xz        quad-yy        quad-yz        quad-zz
      0.00000000     0.00000000     0.00000000     0.00000000     0.00000000     0.00000000

 This molecular quadrupole moment is calculated with analytic integration



 ===============================================================================
 Electrostatic potential at the Nuclei due to valence electrons and other nuclei
 ===============================================================================
  
         Atom                  Potential
         ----                  ---------
     1)   C                  14.98166635
 
 
 ========================
 No memory problems found
 ========================
 
 Maximum number of active allocate calls:         300
 
 *******************************************************************************

                             A D F   E X I T
 NORMAL TERMINATION



 =================
 Timing Statistics
 =================
  
 Total Used :                     CPU=        0.12      System=        0.05     Elapsed=        2.27

 Calls  Section                     ( Mean, Percentage )
 ---------------------------------------------------------------------------------------------------
     3  ><      ................      0.00    0.86             0.00    0.00             0.00    0.11
     1  INIT    ................      0.01    6.03             0.00    3.77             2.07   91.25
     1  GEOMET  ................      0.01    8.62             0.02   39.62             0.04    1.68
     1  INPUTA  ................      0.00    1.72             0.00    0.00             0.00    0.07
     1  MAINSY  ................      0.00    2.59             0.00    3.77             0.01    0.42
     1  SYMFIT  ................      0.00    0.86             0.00    0.00             0.00    0.02
     1  CORORT  ................      0.00    0.00             0.00    1.89             0.00    0.05
     1  SYMORB  ................      0.00    0.00             0.00    0.00             0.00    0.05
     1  FITINT  ................      0.00    2.59             0.00    7.55             0.02    0.76
     1  CLSMAT  ................      0.00    0.00             0.00    0.00             0.00    0.06
     1  ORTHON  ................      0.00    0.86             0.00    0.00             0.00    0.07
     1  GENPT   ................      0.00    2.59             0.00    5.66             0.01    0.39
     1  PTBAS   ................      0.00    0.86             0.00    1.89             0.00    0.13
     3  FOCKY   ................      0.02   45.69             0.00   20.75             0.02    2.81
     3  FOCKTR  ................      0.00    0.86             0.00    0.00             0.00    0.05
     3  FOCKNM  ................      0.00    0.00             0.00    0.00             0.00    0.00
     3  SDIIS   ................      0.00    1.72             0.00    1.89             0.00    0.15
     3  EMERGE  ................      0.00    5.17             0.00    0.00             0.00    0.37
     1  COREPS  ................      0.00    0.86             0.00    3.77             0.00    0.18
     1  POPAN   ................      0.00    0.86             0.00    3.77             0.00    0.14
     1  DEBYE   ................      0.00    0.00             0.00    0.00             0.00    0.05
     1  QMPOT   ................      0.00    1.72             0.00    0.00             0.00    0.09
     1  EXIT PROCEDURE .........      0.02   15.52             0.00    5.66             0.02    1.08


 Currently Open Files (EXIT00)
 ====================

 Unit    Access Format  Status   Type       Ident (file)
 -------------------------------------------------------
   3      SEQ    FORM   TRANSP  NORMAL      LOGFILE
                                          ( logfile )


 Buffered I/O statistics
 =======================
 Memory available:                     67108864
 Number of records fitting in memory:     16131
 Input :   2.5% of                         1323  *4k bytes
 Output:  13.4% of                         1049  *4k bytes
 Records from serial files evicted:           0
                    others evicted:           0
 Hash table lookups:       6458 with          0 conflicts (  0.00%)

 ***************************************************************************************************
 (LOGFILE)
 <Feb19-2014> <06:13:39>  ADF 2013.01  RunTime: Feb19-2014 06:13:39  Nodes: 1  Procs: 1
 <Feb19-2014> <06:13:39>  Hydrogen (SZ)
 <Feb19-2014> <06:13:39>  RunType   : CREATE
 <Feb19-2014> <06:13:39>  Net Charge: 0 (Nuclei minus Electrons)
 <Feb19-2014> <06:13:39>  Symmetry  : ATOM
  Coordinates
    Atom         X           Y           Z   (Angstrom)
    1.H         0.000000    0.000000    0.000000
 <Feb19-2014> <06:13:39>  >>>> CORORT
 <Feb19-2014> <06:13:39>  >>>> FITINT
 <Feb19-2014> <06:13:39>  >>>> CLSMAT
 <Feb19-2014> <06:13:39>  >>>> ORTHON
 <Feb19-2014> <06:13:39>  >>>> GENPT
 <Feb19-2014> <06:13:39>  Acc.Num.Int.=  10.000
 <Feb19-2014> <06:13:39>  Block Length=  34
 <Feb19-2014> <06:13:39>  >>>> PTBAS
 <Feb19-2014> <06:13:39>  >>>> CYCLE
 <Feb19-2014> <06:13:39>    1
 <Feb19-2014> <06:13:39>    2  ErrMat   0.00000000  MaxEl  0.00000000
 <Feb19-2014> <06:13:39>  SCF converged
 <Feb19-2014> <06:13:39>    3  ErrMat   0.00000000  MaxEl  0.00000000
 <Feb19-2014> <06:13:39>   Solutions with partially occupied orbitals may not be
 <Feb19-2014> <06:13:39>   lowest in energy. You might consider lowering the
 <Feb19-2014> <06:13:39>   symmetry in the input and explicitly specifying integer
 <Feb19-2014> <06:13:39>   occupations. In that case always check that you obtain
 <Feb19-2014> <06:13:39>   an aufbau solution.
 <Feb19-2014> <06:13:39>  >>>> POPAN
 <Feb19-2014> <06:13:39>  >>>> DEBYE
 <Feb19-2014> <06:13:39>  NORMAL TERMINATION
 <Feb19-2014> <06:13:39>  END
 <Feb19-2014> <06:13:42>  ADF 2013.01  RunTime: Feb19-2014 06:13:42  Nodes: 1  Procs: 1
 <Feb19-2014> <06:13:42>  Carbon (SZ)
 <Feb19-2014> <06:13:42>  RunType   : CREATE
 <Feb19-2014> <06:13:42>  Net Charge: 0 (Nuclei minus Electrons)
 <Feb19-2014> <06:13:42>  Symmetry  : ATOM
  Coordinates
    Atom         X           Y           Z   (Angstrom)
    1.C         0.000000    0.000000    0.000000
 <Feb19-2014> <06:13:42>  >>>> CORORT
 <Feb19-2014> <06:13:42>  >>>> FITINT
 <Feb19-2014> <06:13:42>  >>>> CLSMAT
 <Feb19-2014> <06:13:42>  >>>> ORTHON
 <Feb19-2014> <06:13:42>  >>>> GENPT
 <Feb19-2014> <06:13:42>  Acc.Num.Int.=  10.000
 <Feb19-2014> <06:13:42>  Block Length=  48
 <Feb19-2014> <06:13:42>  >>>> PTBAS
 <Feb19-2014> <06:13:42>  >>>> CYCLE
 <Feb19-2014> <06:13:42>    1
 <Feb19-2014> <06:13:42>    2  ErrMat   0.00000000  MaxEl  0.00000000
 <Feb19-2014> <06:13:42>  SCF converged
 <Feb19-2014> <06:13:42>    3  ErrMat   0.00000000  MaxEl  0.00000000
 <Feb19-2014> <06:13:42>   Solutions with partially occupied orbitals may not be
 <Feb19-2014> <06:13:42>   lowest in energy. You might consider lowering the
 <Feb19-2014> <06:13:42>   symmetry in the input and explicitly specifying integer
 <Feb19-2014> <06:13:42>   occupations. In that case always check that you obtain
 <Feb19-2014> <06:13:42>   an aufbau solution.
 <Feb19-2014> <06:13:42>  >>>> POPAN
 <Feb19-2014> <06:13:42>  >>>> DEBYE
 <Feb19-2014> <06:13:42>  NORMAL TERMINATION
 <Feb19-2014> <06:13:42>  END
(INPUT FILE)
title 1,4-divinyl-benzene, SZ, BLYP, nosym

symmetry NOSYM

charge 0 0
atoms
 C     -1.275568      0.692949      0.000000
 C     -1.211011     -0.742036      0.000000
 C      0.032360     -1.415271      0.000000
 C      1.275568     -0.692949      0.000000
 C      1.211011      0.742036      0.000000
 H     -2.143529     -1.330976      0.000000
 H      0.053320     -2.519080      0.000000
 H      2.143529      1.330976      0.000000
 C      2.571440     -1.457016      0.000000
 C      3.824633     -0.930233      0.000000
 H      4.012223      0.154429      0.000000
 H      2.455501     -2.556634      0.000000
 H      4.714807     -1.577980      0.000000
 C     -2.571440      1.457016      0.000000
 H     -2.455501      2.556634      0.000000
 C     -3.824633      0.930233      0.000000
 H     -4.012223     -0.154429      0.000000
 H     -4.714807      1.577980      0.000000
 C     -0.032360      1.415271      0.000000
 H     -0.053320      2.519080      0.000000
end

XC
 GGA Blyp
end

EPRINT
 EigVal 99999 99999
end

Fragments
H t21.H
C t21.C
End
end input

 *******************************************************************************
 *                                                                             *
 *  -------------------------------------                                      *
 *   Amsterdam Density Functional  (ADF)         2013.01   April 2, 2013       *
 *  -------------------------------------                                      *
 *                                               Build 201309012319            *
 *                                                                             *
 *                                                                             *
 *                              =================                              *
 *                              |               |                              *
 *                              |     A D F     |                              *
 *                              |               |                              *
 *                              =================                              *
 *                                                                             *
 *                                                                             *
 *   Online information and documentation:  http://www.scm.com                 *
 *   E-mail:  support@scm.com   info@scm.com                                   *
 *                                                                             *
 *   Scientific publications using ADF results must be properly referenced     *
 *   See the User Manuals (or the web site) for recommended citations          *
 *   The terms and conditions of the End User License Agreement apply to       *
 *   the use of ADF, http://www.scm.com/Sales/LicAgreement.html                *
 *                                                                             *
 ********************  x86_64_linux_intel / platform_mpi  **********************
 
 ADF 2013.01  RunTime: Feb19-2014 06:13:42  Nodes: 1  Procs: 1

 1,4-divinyl-benzene, SZ, BLYP, nosym



 ===========================
 A T T A C H E D   F I L E S
 ===========================
  



 ===============================
 M O D E L   P A R A M E T E R S
 ===============================
  
 DENSITY FUNCTIONAL POTENTIAL (scf)
    LDA:                               Exchange only                           == Not Default ==
    Gradient Corrections:              Becke88 LYP                             == Not Default ==

 SPIN  (restricted / unrestr.)
    Molecule:                          Restricted                               
    Fragments:                         Restricted                               

 OTHER ASPECTS
    Relativistic Corrections:          ---                                      

    Nuclear Charge Density Model:      Point Charge Nuclei                                                                                                                                                                                     
    Core Treatment:                    Frozen Orbital(s)                        

    Hyperfine or Zeeman Interaction:   ---                                      


 Fragment File(s)
 ----------------
 C:
         file : t21.C
         jobid: ADF 2013.01  RunTime: Feb19-2014 06:13:42  Nodes: 1  Procs: 1
         title: Carbon (SZ)
 H:
         file : t21.H
         jobid: ADF 2013.01  RunTime: Feb19-2014 06:13:39  Nodes: 1  Procs: 1
         title: Hydrogen (SZ)



                                        ************************************
                                        *  R U N   T Y P E : SINGLE POINT  *
                                        ************************************
  



 ===============
 G E O M E T R Y  ***  Planar Molecule  ***
 ===============
  

 ATOMS
 =====                            X Y Z                    CHARGE
                                (Angstrom)             Nucl     +Core       At.Mass
                       --------------------------    ----------------       -------
    1  C              -1.2756    0.6929    0.0000      6.00      6.00       12.0000
    2  C              -1.2110   -0.7420    0.0000      6.00      6.00       12.0000
    3  C               0.0324   -1.4153    0.0000      6.00      6.00       12.0000
    4  C               1.2756   -0.6929    0.0000      6.00      6.00       12.0000
    5  C               1.2110    0.7420    0.0000      6.00      6.00       12.0000
    6  H              -2.1435   -1.3310    0.0000      1.00      1.00        1.0078
    7  H               0.0533   -2.5191    0.0000      1.00      1.00        1.0078
    8  H               2.1435    1.3310    0.0000      1.00      1.00        1.0078
    9  C               2.5714   -1.4570    0.0000      6.00      6.00       12.0000
   10  C               3.8246   -0.9302    0.0000      6.00      6.00       12.0000
   11  H               4.0122    0.1544    0.0000      1.00      1.00        1.0078
   12  H               2.4555   -2.5566    0.0000      1.00      1.00        1.0078
   13  H               4.7148   -1.5780    0.0000      1.00      1.00        1.0078
   14  C              -2.5714    1.4570    0.0000      6.00      6.00       12.0000
   15  H              -2.4555    2.5566    0.0000      1.00      1.00        1.0078
   16  C              -3.8246    0.9302    0.0000      6.00      6.00       12.0000
   17  H              -4.0122   -0.1544    0.0000      1.00      1.00        1.0078
   18  H              -4.7148    1.5780    0.0000      1.00      1.00        1.0078
   19  C              -0.0324    1.4153    0.0000      6.00      6.00       12.0000
   20  H              -0.0533    2.5191    0.0000      1.00      1.00        1.0078


 FRAGMENTS
 =========                                     Atoms in this Fragment     Cart. coord.s (Angstrom)
                                               -------------------------------------------------------
    1  C                                                 1  C           -1.2756    0.6929    0.0000
    2  C                                                 2  C           -1.2110   -0.7420    0.0000
    3  C                                                 3  C            0.0324   -1.4153    0.0000
    4  C                                                 4  C            1.2756   -0.6929    0.0000
    5  C                                                 5  C            1.2110    0.7420    0.0000
    6  C                                                 9  C            2.5714   -1.4570    0.0000
    7  C                                                10  C            3.8246   -0.9302    0.0000
    8  C                                                14  C           -2.5714    1.4570    0.0000
    9  C                                                16  C           -3.8246    0.9302    0.0000
   10  C                                                19  C           -0.0324    1.4153    0.0000
   11  H                                                 6  H           -2.1435   -1.3310    0.0000
   12  H                                                 7  H            0.0533   -2.5191    0.0000
   13  H                                                 8  H            2.1435    1.3310    0.0000
   14  H                                                11  H            4.0122    0.1544    0.0000
   15  H                                                12  H            2.4555   -2.5566    0.0000
   16  H                                                13  H            4.7148   -1.5780    0.0000
   17  H                                                15  H           -2.4555    2.5566    0.0000
   18  H                                                17  H           -4.0122   -0.1544    0.0000
   19  H                                                18  H           -4.7148    1.5780    0.0000
   20  H                                                20  H           -0.0533    2.5191    0.0000



 =====================================
 S Y M M E T R Y ,   E L E C T R O N S
 =====================================
  
 Symmetry: NOSYM

 Irreducible Representations, including subspecies
 -------------------------------------------------
 A


 Configuration of Valence Electrons
 ==================================
 ( determined in the SCF procedure )

 Total:   70

 Net Charge: 0 (Nuclei minus Electrons)

 Aufbau principle for MO occupations will be applied through SCF cycle no.      30
 Thereafter, the program will assign electrons to MOs that are spatially
 similar to the occupied MOs in a "reference" cycle ("KeepOrbitals").
 The reference cycle is always the PREVIOUS cycle: it will evolve with
 the SCF procedure.
1
 ***************************************************************************************************



                                      ****************************************
                                      *  B U I L D : (Fragments, Functions)  *
                                      ****************************************
  



 =======
 S F O s  ***  (Symmetrized Fragment Orbitals)  ***
 =======
  
 SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the
 irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by
 an irrep of the molecule and by a few (or only one) generating FOs.
 The SFOs constitute a symmetry-adapted basis for the Fock matrix. The MO eigenvector coefficients in
 this basis provide a direct interpretation of the MOs in terms of Frontier Orbital Theory.

 The SFOs are combined with auxiliary Core Functions (CFs) to ensure orthogonalization on the (frozen)
 Core Orbitals (COs). The Core-orthogonalized SFOs (CSFOs) constitute the true Fock basis.

 The FOs, and hence also the (C)SFOs are combinations of the elementary basis functions (BAS). The basis
 functions that participate in the description of the SFOs depend on the irrep. The indices of the
 involved functions are printed below for each irrep.
 (The complete list of primitive basis functions is printed in another section)

 Total nr. of (C)SFOs (summation over all irreps) :    60

 NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized.



                                       === A ===
 Nr. of SFOs :   60
 Cartesian basis functions that participate in this irrep (total number =    60) :
      1     2     3     4     5     6     7     8     9    10
     11    12    13    14    15    16    17    18    19    20
     21    22    23    24    25    26    27    28    29    30
     31    32    33    34    35    36    37    38    39    40
     41    42    43    44    45    46    47    48    49    50
     51    52    53    54    55    56    57    58    59    60

    SFO  (index         Fragment          Generating    Expansion in Fragment Orbitals
  indx  incl.CFs)   Occup   Orb.Energy   FragmentType  Coeff.   Orbital     on Fragment
 --------------------------------------------------------------------------------------
     1       1      2.000      -9.760 au  C             1.00      1 S               1
                        (    -265.587 eV)
     2       2      2.000      -0.364 au  C             1.00      2 S               1
                        (      -9.897 eV)
     3       3      0.667      -0.024 au  C             1.00      1 P:x             1
                        (      -0.665 eV)
     4       4      0.667      -0.024 au  C             1.00      1 P:y             1
                        (      -0.665 eV)
     5       5      0.667      -0.024 au  C             1.00      1 P:z             1
                        (      -0.665 eV)
     6       6      2.000      -9.760 au  C             1.00      1 S               2
                        (    -265.587 eV)
     7       7      2.000      -0.364 au  C             1.00      2 S               2
                        (      -9.897 eV)
     8       8      0.667      -0.024 au  C             1.00      1 P:x             2
                        (      -0.665 eV)
     9       9      0.667      -0.024 au  C             1.00      1 P:y             2
                        (      -0.665 eV)
    10      10      0.667      -0.024 au  C             1.00      1 P:z             2
                        (      -0.665 eV)
    11      11      2.000      -9.760 au  C             1.00      1 S               3
                        (    -265.587 eV)
    12      12      2.000      -0.364 au  C             1.00      2 S               3
                        (      -9.897 eV)
    13      13      0.667      -0.024 au  C             1.00      1 P:x             3
                        (      -0.665 eV)
    14      14      0.667      -0.024 au  C             1.00      1 P:y             3
                        (      -0.665 eV)
    15      15      0.667      -0.024 au  C             1.00      1 P:z             3
                        (      -0.665 eV)
    16      16      2.000      -9.760 au  C             1.00      1 S               4
                        (    -265.587 eV)
    17      17      2.000      -0.364 au  C             1.00      2 S               4
                        (      -9.897 eV)
    18      18      0.667      -0.024 au  C             1.00      1 P:x             4
                        (      -0.665 eV)
    19      19      0.667      -0.024 au  C             1.00      1 P:y             4
                        (      -0.665 eV)
    20      20      0.667      -0.024 au  C             1.00      1 P:z             4
                        (      -0.665 eV)
    21      21      2.000      -9.760 au  C             1.00      1 S               5
                        (    -265.587 eV)
    22      22      2.000      -0.364 au  C             1.00      2 S               5
                        (      -9.897 eV)
    23      23      0.667      -0.024 au  C             1.00      1 P:x             5
                        (      -0.665 eV)
    24      24      0.667      -0.024 au  C             1.00      1 P:y             5
                        (      -0.665 eV)
    25      25      0.667      -0.024 au  C             1.00      1 P:z             5
                        (      -0.665 eV)
    26      26      2.000      -9.760 au  C             1.00      1 S               6
                        (    -265.587 eV)
    27      27      2.000      -0.364 au  C             1.00      2 S               6
                        (      -9.897 eV)
    28      28      0.667      -0.024 au  C             1.00      1 P:x             6
                        (      -0.665 eV)
    29      29      0.667      -0.024 au  C             1.00      1 P:y             6
                        (      -0.665 eV)
    30      30      0.667      -0.024 au  C             1.00      1 P:z             6
                        (      -0.665 eV)
    31      31      2.000      -9.760 au  C             1.00      1 S               7
                        (    -265.587 eV)
    32      32      2.000      -0.364 au  C             1.00      2 S               7
                        (      -9.897 eV)
    33      33      0.667      -0.024 au  C             1.00      1 P:x             7
                        (      -0.665 eV)
    34      34      0.667      -0.024 au  C             1.00      1 P:y             7
                        (      -0.665 eV)
    35      35      0.667      -0.024 au  C             1.00      1 P:z             7
                        (      -0.665 eV)
    36      36      2.000      -9.760 au  C             1.00      1 S               8
                        (    -265.587 eV)
    37      37      2.000      -0.364 au  C             1.00      2 S               8
                        (      -9.897 eV)
    38      38      0.667      -0.024 au  C             1.00      1 P:x             8
                        (      -0.665 eV)
    39      39      0.667      -0.024 au  C             1.00      1 P:y             8
                        (      -0.665 eV)
    40      40      0.667      -0.024 au  C             1.00      1 P:z             8
                        (      -0.665 eV)
    41      41      2.000      -9.760 au  C             1.00      1 S               9
                        (    -265.587 eV)
    42      42      2.000      -0.364 au  C             1.00      2 S               9
                        (      -9.897 eV)
    43      43      0.667      -0.024 au  C             1.00      1 P:x             9
                        (      -0.665 eV)
    44      44      0.667      -0.024 au  C             1.00      1 P:y             9
                        (      -0.665 eV)
    45      45      0.667      -0.024 au  C             1.00      1 P:z             9
                        (      -0.665 eV)
    46      46      2.000      -9.760 au  C             1.00      1 S              10
                        (    -265.587 eV)
    47      47      2.000      -0.364 au  C             1.00      2 S              10
                        (      -9.897 eV)
    48      48      0.667      -0.024 au  C             1.00      1 P:x            10
                        (      -0.665 eV)
    49      49      0.667      -0.024 au  C             1.00      1 P:y            10
                        (      -0.665 eV)
    50      50      0.667      -0.024 au  C             1.00      1 P:z            10
                        (      -0.665 eV)
    51      51      1.000      -0.122 au  H             1.00      1 S              11
                        (      -3.310 eV)
    52      52      1.000      -0.122 au  H             1.00      1 S              12
                        (      -3.310 eV)
    53      53      1.000      -0.122 au  H             1.00      1 S              13
                        (      -3.310 eV)
    54      54      1.000      -0.122 au  H             1.00      1 S              14
                        (      -3.310 eV)
    55      55      1.000      -0.122 au  H             1.00      1 S              15
                        (      -3.310 eV)
    56      56      1.000      -0.122 au  H             1.00      1 S              16
                        (      -3.310 eV)
    57      57      1.000      -0.122 au  H             1.00      1 S              17
                        (      -3.310 eV)
    58      58      1.000      -0.122 au  H             1.00      1 S              18
                        (      -3.310 eV)
    59      59      1.000      -0.122 au  H             1.00      1 S              19
                        (      -3.310 eV)
    60      60      1.000      -0.122 au  H             1.00      1 S              20
                        (      -3.310 eV)



 ================================
 (Slater-type)  F U N C T I O N S  ***  (Basis and Fit)  ***
 ================================
  

 Atom Type    1  (C)
 ==============

 Valence Basis Sets:   3
 -----------------------
   1 S    5.670000
   2 S    1.720000
   2 P    1.720000

 Charge Fitting Sets (for the computation of the Coulomb Potential):  22
 -----------------------------------------------------------------------
   1 S   11.340000
   2 S   13.540000
   2 S    9.660000
   2 S    6.890000
   2 S    4.920000
   3 S    5.130000
   3 S    3.860000
   3 S    2.900000
   3 S    2.180000
   3 S    1.640000
   2 P    7.390000
   2 P    4.710000
   3 P    4.410000
   3 P    3.020000
   3 P    2.060000
   3 D    3.440000
   3 D    2.690000
   3 D    2.100000
   3 D    1.640000
   4 F    5.400000
   4 F    3.550000
   5 G    4.500000

 Atom Type    2  (H)
 ==============

 Valence Basis Sets:   1
 -----------------------
   1 S    1.240000

 Charge Fitting Sets (for the computation of the Coulomb Potential):  11
 -----------------------------------------------------------------------
   1 S    3.160000
   1 S    2.090000
   1 S    1.380000
   2 S    1.500000
   2 P    4.000000
   2 P    2.650000
   2 P    1.750000
   3 D    4.000000
   3 D    2.500000
   4 F    3.000000
   5 G    4.000000


 BAS: List of all Elementary Cartesian Basis Functions
 =====================================================

 The numbering in the list below (to the right of the function characteristics) is referred
 to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation
 (as contrasted to the SFO representation).

 Notes:
 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and
    an exponential decay factor alpha.
 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on
    all atoms of that type.
 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a
    degree of freedom in the valence set, but only used to ensure orthogonalization of
    the other valence basis functions on the frozen Core Orbitals.


 (power of) X  Y  Z  R     Alpha  on Atom
            ==========     =====     ==========

 C                                    1    2    3    4    5    6    7    8    9   10
                                  ---------------------------------------------------------------------------
            0  0  0  0     5.670      1    6   11   16   21   26   31   36   41   46
            0  0  0  1     1.720      2    7   12   17   22   27   32   37   42   47
            1  0  0  0     1.720      3    8   13   18   23   28   33   38   43   48
            0  1  0  0     1.720      4    9   14   19   24   29   34   39   44   49
            0  0  1  0     1.720      5   10   15   20   25   30   35   40   45   50

 H                                   11   12   13   14   15   16   17   18   19   20
                                  ---------------------------------------------------------------------------
            0  0  0  0     1.240     51   52   53   54   55   56   57   58   59   60

 Total number of charge fitting functions (nprimf)      1340
 Total number of Cartesian basis functions (naos)         60
 Total number of Cartesian core functions  (ncos)          0

1
 ***************************************************************************************************



                                              ***********************
                                              *  T E C H N I C A L  *
                                              ***********************
  



 =============================================================
 P A R A L L E L I Z A T I O N  and  V E C T O R I Z A T I O N
 =============================================================
  
 Nr of parallel processes:                                1
 Maximum vector length in NumInt loops:                 128



 ===============
 I O  vs.  C P U  ***  (store numerical data on disk or recalculate)  ***
 ===============
  
 Basis functions:   recalculate when needed
 Fit functions:     recalculate when needed

 IO buffersize (Mb):                                     64.000000



 =====================
 S C F   U P D A T E S
 =====================
  
 Max. nr. of cycles:                               300
 Convergence criterion:                              0.0000010000
   secondary criterion:                              0.0010000000

 Mix parameter (when DIIS does not apply):           0.2000000000


 DIIS (Direct Inversion in Iteration Space)
    Replace damping when SCF Error is below:         0.5000000000
    Apply anyway after SCF cycle:
                                                     5
    (Max.) nr. of expansion vectors:                10

    Upperbound on expansion coefficients:            5.0000000000
    (when exceeded, IterationSpace is re-built)
    2nd Upperbound on coefficients:                 25.0000000000
    (when exceeded, simple damping will be used)
 Automatic ElectronSmearing (in case of problematic SCF convergence) disabled



 =================
 P R E C I S I O N  ***  (General: NumInt, NeglectFunctionTails, ...)  ***
 =================
  

 NumInt:           Target precision:                 4.0000000000
 -------           Initial precision:                4.0000000000
                   Min. precision (optimization):    4.0000000000

 Neglect Functions:          Basis functions:        0.1000000000E-05
 ------------------          Fit functions:          0.1000000000E-05



 ===========================
 L I N E A R   S C A L I N G
 ===========================
  

 Cut-off radii density fit:                        0.1000000000E-07
 Overlap cut-off criterion AO matrix elements:     0.1000000000E-05
 Cut-offs for Coulomb potential and fitted density:0.1000000000E-07
 Cut-off criterion for Coulomb multipole terms:    0.1000000000E-07
 Progressive Convergence parameter:                 0.000000000    
1
 ***************************************************************************************************



                                            ***************************
                                            *  C O M P U T A T I O N  *
                                            ***************************
  

 Number of elements of the density matrix on this node (used, total):      1830      1830



 ===========================================
 Numerical Integration : Fuzzy Cells (Becke)
 ===========================================
  
 Becke grid quality:         NORMAL         
  
 Lebedev angular grid order range:          from  11 to  23
 Nr. of radial points range:                from  46 to  49

 Total nr. of points:     119222
 Nr. of blocks:              932
 Block length:               128
 Nr. of dummy points:         74


 Test of Precision of the Numerical Integration Grid
 ===================================================

 Integral of the Total Core Density:                   0.00000000000000



 =====
 S C F
 =====
  

 CYCLE    1
 orbitals (Q,E):
 ---------------
 A :1...60           ( 2.00    -9.8013)  ( 2.00    -9.8013)  ( 2.00    -9.7966)  ( 2.00    -9.7966)
                     ( 2.00    -9.7962)  ( 2.00    -9.7961)  ( 2.00    -9.7955)  ( 2.00    -9.7955)
                     ( 2.00    -9.7902)  ( 2.00    -9.7902)  ( 2.00    -0.7172)  ( 2.00    -0.6707)
                     ( 2.00    -0.6429)  ( 2.00    -0.6198)  ( 2.00    -0.5920)  ( 2.00    -0.5181)
                     ( 2.00    -0.4892)  ( 2.00    -0.4683)  ( 2.00    -0.4461)  ( 2.00    -0.3979)
                     ( 2.00    -0.3815)  ( 2.00    -0.3542)  ( 2.00    -0.3450)  ( 2.00    -0.3408)
                     ( 2.00    -0.3181)  ( 2.00    -0.2985)  ( 2.00    -0.2975)  ( 2.00    -0.2710)
                     ( 2.00    -0.2624)  ( 2.00    -0.2423)  ( 2.00    -0.2369)  ( 2.00    -0.2201)
                     ( 2.00    -0.1780)  ( 2.00    -0.1605)  ( 2.00    -0.1245)  ( 0.00     0.0052)
                     ( 0.00     0.0537)  ( 0.00     0.0638)  ( 0.00     0.1341)  ( 0.00     0.2143)
                     ( 0.00     0.2791)  ( 0.00     0.2869)  ( 0.00     0.3223)  ( 0.00     0.3228)
                     ( 0.00     0.3460)  ( 0.00     0.3486)  ( 0.00     0.3656)  ( 0.00     0.3712)
                     ( 0.00     0.3835)  ( 0.00     0.4058)  ( 0.00     0.4537)  ( 0.00     0.4690)
                     ( 0.00     0.5008)  ( 0.00     0.5173)  ( 0.00     0.5426)  ( 0.00     0.5559)
                     ( 0.00     0.5929)  ( 0.00     0.6212)  ( 0.00     0.6842)  ( 0.00     0.7011)

 CYCLE    2
 d-Pmat  mean:  0.55E-02
 imax=     35: -0.35E-01
 orbitals (Q,E):
 ---------------
 A :1...36           ( 2.00    -9.8218)  ( 2.00    -9.8217)  ( 2.00    -9.8203)  ( 2.00    -9.8203)
                     ( 2.00    -9.8172)  ( 2.00    -9.8172)  ( 2.00    -9.8165)  ( 2.00    -9.8165)
                     ( 2.00    -9.8108)  ( 2.00    -9.8108)  ( 2.00    -0.7202)  ( 2.00    -0.6718)
                     ( 2.00    -0.6413)  ( 2.00    -0.6214)  ( 2.00    -0.5926)  ( 2.00    -0.5197)
                     ( 2.00    -0.4915)  ( 2.00    -0.4687)  ( 2.00    -0.4472)  ( 2.00    -0.3983)
                     ( 2.00    -0.3817)  ( 2.00    -0.3555)  ( 2.00    -0.3431)  ( 2.00    -0.3415)
                     ( 2.00    -0.3197)  ( 2.00    -0.2986)  ( 2.00    -0.2978)  ( 2.00    -0.2732)
                     ( 2.00    -0.2637)  ( 2.00    -0.2450)  ( 2.00    -0.2397)  ( 2.00    -0.2213)
                     ( 2.00    -0.1761)  ( 2.00    -0.1615)  ( 2.00    -0.1248)  ( 0.00     0.0047)

 CYCLE    3
 d-Pmat  mean:  0.54E-02
 imax=     30: -0.25E-01
 orbitals (Q,E):
 ---------------
 A :1...36           ( 2.00    -9.9106)  ( 2.00    -9.9106)  ( 2.00    -9.8962)  ( 2.00    -9.8962)
                     ( 2.00    -9.8946)  ( 2.00    -9.8945)  ( 2.00    -9.8890)  ( 2.00    -9.8890)
                     ( 2.00    -9.8887)  ( 2.00    -9.8887)  ( 2.00    -0.7193)  ( 2.00    -0.6690)
                     ( 2.00    -0.6362)  ( 2.00    -0.6207)  ( 2.00    -0.5916)  ( 2.00    -0.5205)
                     ( 2.00    -0.4919)  ( 2.00    -0.4691)  ( 2.00    -0.4473)  ( 2.00    -0.3965)
                     ( 2.00    -0.3800)  ( 2.00    -0.3564)  ( 2.00    -0.3419)  ( 2.00    -0.3411)
                     ( 2.00    -0.3201)  ( 2.00    -0.2974)  ( 2.00    -0.2974)  ( 2.00    -0.2701)
                     ( 2.00    -0.2642)  ( 2.00    -0.2461)  ( 2.00    -0.2414)  ( 2.00    -0.2170)
                     ( 2.00    -0.1705)  ( 2.00    -0.1588)  ( 2.00    -0.1228)  ( 0.00     0.0049)

 CYCLE    4
 d-Pmat  mean:  0.69E-02
 imax=     35: -0.39E-01
 orbitals (Q,E):
 ---------------
 A :1...36           ( 2.00    -9.9015)  ( 2.00    -9.9014)  ( 2.00    -9.9002)  ( 2.00    -9.9002)
                     ( 2.00    -9.8969)  ( 2.00    -9.8969)  ( 2.00    -9.8963)  ( 2.00    -9.8962)
                     ( 2.00    -9.8807)  ( 2.00    -9.8807)  ( 2.00    -0.7189)  ( 2.00    -0.6696)
                     ( 2.00    -0.6371)  ( 2.00    -0.6216)  ( 2.00    -0.5904)  ( 2.00    -0.5203)
                     ( 2.00    -0.4919)  ( 2.00    -0.4693)  ( 2.00    -0.4473)  ( 2.00    -0.3971)
                     ( 2.00    -0.3805)  ( 2.00    -0.3566)  ( 2.00    -0.3408)  ( 2.00    -0.3407)
                     ( 2.00    -0.3209)  ( 2.00    -0.2976)  ( 2.00    -0.2973)  ( 2.00    -0.2699)
                     ( 2.00    -0.2643)  ( 2.00    -0.2466)  ( 2.00    -0.2414)  ( 2.00    -0.2174)
                     ( 2.00    -0.1714)  ( 2.00    -0.1597)  ( 2.00    -0.1212)  ( 0.00     0.0065)

 CYCLE    5
 d-Pmat  mean:  0.29E-02
 imax=     20:  0.11E-01
 orbitals (Q,E):
 ---------------
 A :1...36           ( 2.00    -9.9078)  ( 2.00    -9.9078)  ( 2.00    -9.8971)  ( 2.00    -9.8971)
                     ( 2.00    -9.8947)  ( 2.00    -9.8947)  ( 2.00    -9.8941)  ( 2.00    -9.8940)
                     ( 2.00    -9.8821)  ( 2.00    -9.8821)  ( 2.00    -0.7195)  ( 2.00    -0.6702)
                     ( 2.00    -0.6371)  ( 2.00    -0.6209)  ( 2.00    -0.5912)  ( 2.00    -0.5206)
                     ( 2.00    -0.4921)  ( 2.00    -0.4694)  ( 2.00    -0.4473)  ( 2.00    -0.3971)
                     ( 2.00    -0.3806)  ( 2.00    -0.3564)  ( 2.00    -0.3414)  ( 2.00    -0.3409)
                     ( 2.00    -0.3203)  ( 2.00    -0.2978)  ( 2.00    -0.2973)  ( 2.00    -0.2705)
                     ( 2.00    -0.2647)  ( 2.00    -0.2468)  ( 2.00    -0.2418)  ( 2.00    -0.2182)
                     ( 2.00    -0.1712)  ( 2.00    -0.1589)  ( 2.00    -0.1222)  ( 0.00     0.0055)

 CYCLE    6
 d-Pmat  mean:  0.38E-03
 imax=     15:  0.99E-03
 orbitals (Q,E):
 ---------------
 A :1...36           ( 2.00    -9.9079)  ( 2.00    -9.9079)  ( 2.00    -9.8964)  ( 2.00    -9.8964)
                     ( 2.00    -9.8955)  ( 2.00    -9.8954)  ( 2.00    -9.8949)  ( 2.00    -9.8949)
                     ( 2.00    -9.8815)  ( 2.00    -9.8815)  ( 2.00    -0.7199)  ( 2.00    -0.6701)
                     ( 2.00    -0.6369)  ( 2.00    -0.6214)  ( 2.00    -0.5912)  ( 2.00    -0.5206)
                     ( 2.00    -0.4924)  ( 2.00    -0.4693)  ( 2.00    -0.4475)  ( 2.00    -0.3971)
                     ( 2.00    -0.3805)  ( 2.00    -0.3566)  ( 2.00    -0.3414)  ( 2.00    -0.3407)
                     ( 2.00    -0.3207)  ( 2.00    -0.2979)  ( 2.00    -0.2972)  ( 2.00    -0.2708)
                     ( 2.00    -0.2646)  ( 2.00    -0.2469)  ( 2.00    -0.2420)  ( 2.00    -0.2181)
                     ( 2.00    -0.1710)  ( 2.00    -0.1594)  ( 2.00    -0.1222)  ( 0.00     0.0055)

 CYCLE    7
 d-Pmat  mean:  0.32E-04
 imax=     35:  0.14E-03
 orbitals (Q,E):
 ---------------
 A :1...36           ( 2.00    -9.9079)  ( 2.00    -9.9079)  ( 2.00    -9.8964)  ( 2.00    -9.8964)
                     ( 2.00    -9.8955)  ( 2.00    -9.8954)  ( 2.00    -9.8949)  ( 2.00    -9.8948)
                     ( 2.00    -9.8816)  ( 2.00    -9.8816)  ( 2.00    -0.7199)  ( 2.00    -0.6701)
                     ( 2.00    -0.6369)  ( 2.00    -0.6213)  ( 2.00    -0.5912)  ( 2.00    -0.5206)
                     ( 2.00    -0.4923)  ( 2.00    -0.4693)  ( 2.00    -0.4475)  ( 2.00    -0.3971)
                     ( 2.00    -0.3805)  ( 2.00    -0.3566)  ( 2.00    -0.3414)  ( 2.00    -0.3407)
                     ( 2.00    -0.3207)  ( 2.00    -0.2979)  ( 2.00    -0.2972)  ( 2.00    -0.2708)
                     ( 2.00    -0.2646)  ( 2.00    -0.2469)  ( 2.00    -0.2420)  ( 2.00    -0.2181)
                     ( 2.00    -0.1710)  ( 2.00    -0.1594)  ( 2.00    -0.1222)  ( 0.00     0.0055)

 CYCLE    8
 d-Pmat  mean:  0.10E-04
 imax=     10: -0.55E-04
 orbitals (Q,E):
 ---------------
 A :1...36           ( 2.00    -9.9079)  ( 2.00    -9.9079)  ( 2.00    -9.8964)  ( 2.00    -9.8964)
                     ( 2.00    -9.8954)  ( 2.00    -9.8954)  ( 2.00    -9.8949)  ( 2.00    -9.8948)
                     ( 2.00    -9.8816)  ( 2.00    -9.8816)  ( 2.00    -0.7199)  ( 2.00    -0.6701)
                     ( 2.00    -0.6369)  ( 2.00    -0.6213)  ( 2.00    -0.5912)  ( 2.00    -0.5206)
                     ( 2.00    -0.4923)  ( 2.00    -0.4693)  ( 2.00    -0.4475)  ( 2.00    -0.3971)
                     ( 2.00    -0.3805)  ( 2.00    -0.3566)  ( 2.00    -0.3414)  ( 2.00    -0.3407)
                     ( 2.00    -0.3207)  ( 2.00    -0.2979)  ( 2.00    -0.2972)  ( 2.00    -0.2708)
                     ( 2.00    -0.2646)  ( 2.00    -0.2469)  ( 2.00    -0.2420)  ( 2.00    -0.2180)
                     ( 2.00    -0.1710)  ( 2.00    -0.1594)  ( 2.00    -0.1222)  ( 0.00     0.0055)

 CYCLE    9
 d-Pmat  mean:  0.33E-05
 imax=     10:  0.11E-04
 orbitals (Q,E):
 ---------------
 A :1...36           ( 2.00    -9.9079)  ( 2.00    -9.9079)  ( 2.00    -9.8964)  ( 2.00    -9.8964)
                     ( 2.00    -9.8954)  ( 2.00    -9.8954)  ( 2.00    -9.8949)  ( 2.00    -9.8948)
                     ( 2.00    -9.8816)  ( 2.00    -9.8816)  ( 2.00    -0.7199)  ( 2.00    -0.6701)
                     ( 2.00    -0.6369)  ( 2.00    -0.6213)  ( 2.00    -0.5912)  ( 2.00    -0.5206)
                     ( 2.00    -0.4923)  ( 2.00    -0.4693)  ( 2.00    -0.4475)  ( 2.00    -0.3971)
                     ( 2.00    -0.3805)  ( 2.00    -0.3566)  ( 2.00    -0.3414)  ( 2.00    -0.3407)
                     ( 2.00    -0.3207)  ( 2.00    -0.2979)  ( 2.00    -0.2972)  ( 2.00    -0.2708)
                     ( 2.00    -0.2646)  ( 2.00    -0.2469)  ( 2.00    -0.2420)  ( 2.00    -0.2180)
                     ( 2.00    -0.1710)  ( 2.00    -0.1594)  ( 2.00    -0.1222)  ( 0.00     0.0055)

 CYCLE   10
 d-Pmat  mean:  0.26E-06
 imax=     52: -0.99E-06
 orbitals (Q,E):
 ---------------
 A :1...36           ( 2.00    -9.9079)  ( 2.00    -9.9079)  ( 2.00    -9.8964)  ( 2.00    -9.8964)
                     ( 2.00    -9.8954)  ( 2.00    -9.8954)  ( 2.00    -9.8949)  ( 2.00    -9.8948)
                     ( 2.00    -9.8816)  ( 2.00    -9.8816)  ( 2.00    -0.7199)  ( 2.00    -0.6701)
                     ( 2.00    -0.6369)  ( 2.00    -0.6213)  ( 2.00    -0.5912)  ( 2.00    -0.5206)
                     ( 2.00    -0.4923)  ( 2.00    -0.4693)  ( 2.00    -0.4475)  ( 2.00    -0.3971)
                     ( 2.00    -0.3805)  ( 2.00    -0.3566)  ( 2.00    -0.3414)  ( 2.00    -0.3407)
                     ( 2.00    -0.3207)  ( 2.00    -0.2979)  ( 2.00    -0.2972)  ( 2.00    -0.2708)
                     ( 2.00    -0.2646)  ( 2.00    -0.2469)  ( 2.00    -0.2420)  ( 2.00    -0.2180)
                     ( 2.00    -0.1710)  ( 2.00    -0.1594)  ( 2.00    -0.1222)  ( 0.00     0.0055)

 SCF CONVERGED

 CYCLE   11
1
 ***************************************************************************************************



                                                *******************
                                                *  R E S U L T S  *
                                                *******************
  
 *** Setting up for NEW gradients in focky
 *** Using FIT density in focky

 Orbital Energies, per Irrep and Spin:
 ======================================
                        Occup              E (au)              E (eV)       Diff (eV) with prev. cycle
                        -----      --------------------        ------       --------------------------
 A
               1        2.000     -0.99079095607864E+01      -269.608               3.70E-06
               2        2.000     -0.99078828407236E+01      -269.607               3.70E-06
               3        2.000     -0.98964031386831E+01      -269.295               4.60E-06
               4        2.000     -0.98964024365331E+01      -269.295               4.61E-06
               5        2.000     -0.98954365274751E+01      -269.269               4.08E-06
               6        2.000     -0.98954278612765E+01      -269.268               4.09E-06
               7        2.000     -0.98949018087874E+01      -269.254               4.19E-06
               8        2.000     -0.98948399701900E+01      -269.252               4.19E-06
               9        2.000     -0.98815614736613E+01      -268.891               3.84E-06
              10        2.000     -0.98815614553838E+01      -268.891               3.84E-06
              11        2.000     -0.71985320380384E+00       -19.588               3.10E-06
              12        2.000     -0.67011329733621E+00       -18.235               2.68E-06
              13        2.000     -0.63686148858830E+00       -17.330               2.18E-06
              14        2.000     -0.62133728993320E+00       -16.907               2.58E-06
              15        2.000     -0.59115919919490E+00       -16.086               2.21E-06
              16        2.000     -0.52061745509932E+00       -14.167               2.20E-06
              17        2.000     -0.49233628066154E+00       -13.397               2.18E-06
              18        2.000     -0.46926488829821E+00       -12.769               1.80E-06
              19        2.000     -0.44746551175384E+00       -12.176               1.83E-06
              20        2.000     -0.39708223461438E+00       -10.805               1.87E-06
              21        2.000     -0.38052216961366E+00       -10.355               1.86E-06
              22        2.000     -0.35662567954792E+00        -9.704               1.49E-06
              23        2.000     -0.34142982722614E+00        -9.291               1.84E-06
              24        2.000     -0.34068595131925E+00        -9.271               1.30E-06
              25        2.000     -0.32066563451119E+00        -8.726               1.96E-06
              26        2.000     -0.29785124184838E+00        -8.105               2.47E-06
              27        2.000     -0.29722472062631E+00        -8.088               1.26E-06
              28        2.000     -0.27075409917827E+00        -7.368               2.92E-06
              29        2.000     -0.26463926785904E+00        -7.201               1.65E-06
              30        2.000     -0.24693278750053E+00        -6.719               2.45E-06
              31        2.000     -0.24197122840751E+00        -6.584               2.09E-06
              32        2.000     -0.21804882558098E+00        -5.933               2.78E-06
              33        2.000     -0.17101510922556E+00        -4.654               2.35E-06
              34        2.000     -0.15940051374913E+00        -4.338               2.80E-06
              35        2.000     -0.12217049342365E+00        -3.324               2.47E-06
              36        0.000      0.55138426066108E-02         0.150
              37        0.000      0.52178275304681E-01         1.420
              38        0.000      0.66762838983060E-01         1.817
              39        0.000      0.13121332992431E+00         3.570
              40        0.000      0.20843821750984E+00         5.672
              41        0.000      0.27681571738689E+00         7.533
              42        0.000      0.28696969537320E+00         7.809
              43        0.000      0.31685078075803E+00         8.622
              44        0.000      0.32350906846768E+00         8.803
              45        0.000      0.34334600000125E+00         9.343
              46        0.000      0.34584492835991E+00         9.411
              47        0.000      0.36409007600998E+00         9.907
              48        0.000      0.36582593327316E+00         9.955
              49        0.000      0.38337462622827E+00        10.432
              50        0.000      0.40400452961244E+00        10.994
              51        0.000      0.44823459152948E+00        12.197
              52        0.000      0.46497053014638E+00        12.652
              53        0.000      0.49830655312698E+00        13.560
              54        0.000      0.51314423064234E+00        13.963
              55        0.000      0.54105138642976E+00        14.723
              56        0.000      0.55456439953154E+00        15.090
              57        0.000      0.59129908001557E+00        16.090
              58        0.000      0.62008661705212E+00        16.873
              59        0.000      0.67687877620062E+00        18.419
              60        0.000      0.69158016259580E+00        18.819
  
 HOMO :       35 A                -0.12217049342365E+00
 LUMO :       36 A                 0.55138426066108E-02
  


 All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated


 Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
         Sum-of-Fragments:                             0.00000491451920
         Orthogonalized Fragments:                     0.00058783543513
         SCF:                                          0.00019255732662



 ==========================
 Electron Density at Nuclei
 ==========================
  
 The electron density is calculated at points on a small sphere around the center of a nucleus.
 The printed electron density is the average electron density on these points.
 The radius of the sphere is the printed approximate finite nuclear radius.

         Atom        Nuclear Radius (Angstrom)             Electron Density (a.u.)
         ----        -------------------------             -----------------------
     1)   C                 0.0000320678                              119.74986
     2)   C                 0.0000320678                              119.75450
     3)   C                 0.0000320678                              119.77210
     4)   C                 0.0000320678                              119.74986
     5)   C                 0.0000320678                              119.75450
     6)   H                 0.0000181514                                0.50754
     7)   H                 0.0000181514                                0.50792
     8)   H                 0.0000181514                                0.50754
     9)   C                 0.0000320678                              119.77555
    10)   C                 0.0000320678                              119.75831
    11)   H                 0.0000181514                                0.50728
    12)   H                 0.0000181514                                0.51124
    13)   H                 0.0000181514                                0.50560
    14)   C                 0.0000320678                              119.77555
    15)   H                 0.0000181514                                0.51124
    16)   C                 0.0000320678                              119.75831
    17)   H                 0.0000181514                                0.50728
    18)   H                 0.0000181514                                0.50560
    19)   C                 0.0000320678                              119.77210
    20)   H                 0.0000181514                                0.50792



 =======================================
 M U L L I K E N   P O P U L A T I O N S
 =======================================
  
 The survey below gives for each atom:
 a) the total charge (Z minus electrons)
 b) the net spin polarization (nr of electrons spin-A minus spin-B)
 c) for each spin the atomic electron valence density (integrated) per L-value.

 Atom              Charge    Spin density          S         P         D         F
 ----              ------    ------------       ------    ------    ------    ------
 1 C              -0.0055                       3.1492    2.8563    0.0000    0.0000
 2 C              -0.0775                       3.1586    2.9189    0.0000    0.0000
 3 C              -0.0776                       3.1612    2.9164    0.0000    0.0000
 4 C              -0.0055                       3.1492    2.8563    0.0000    0.0000
 5 C              -0.0775                       3.1586    2.9189    0.0000    0.0000
 6 H               0.0793                       0.9207    0.0000    0.0000    0.0000
 7 H               0.0784                       0.9216    0.0000    0.0000    0.0000
 8 H               0.0793                       0.9207    0.0000    0.0000    0.0000
 9 C              -0.0774                       3.1623    2.9151    0.0000    0.0000
 10 C             -0.1536                       3.1760    2.9777    0.0000    0.0000
 11 H              0.0766                       0.9234    0.0000    0.0000    0.0000
 12 H              0.0773                       0.9227    0.0000    0.0000    0.0000
 13 H              0.0799                       0.9201    0.0000    0.0000    0.0000
 14 C             -0.0774                       3.1623    2.9151    0.0000    0.0000
 15 H              0.0773                       0.9227    0.0000    0.0000    0.0000
 16 C             -0.1536                       3.1760    2.9777    0.0000    0.0000
 17 H              0.0766                       0.9234    0.0000    0.0000    0.0000
 18 H              0.0799                       0.9201    0.0000    0.0000    0.0000
 19 C             -0.0776                       3.1612    2.9164    0.0000    0.0000
 20 H              0.0784                       0.9216    0.0000    0.0000    0.0000

 Populations of individual BAS functions
 ----------------------------------------
 1 C            1.9937  1.1555  0.9277  0.9345  0.9941
 2 C            1.9937  1.1649  0.9704  0.9476  1.0010
 3 C            1.9938  1.1674  0.9381  0.9771  1.0012
 4 C            1.9937  1.1555  0.9277  0.9345  0.9941
 5 C            1.9937  1.1649  0.9704  0.9476  1.0010
 9 C            1.9938  1.1685  0.9391  0.9767  0.9993
 10 C           1.9938  1.1821  0.9760  0.9973  1.0044
 14 C           1.9938  1.1685  0.9391  0.9767  0.9993
 16 C           1.9938  1.1821  0.9760  0.9973  1.0044
 19 C           1.9938  1.1674  0.9381  0.9771  1.0012
 6 H            0.9207
 7 H            0.9216
 8 H            0.9207
 11 H           0.9234
 12 H           0.9227
 13 H           0.9201
 15 H           0.9227
 17 H           0.9234
 18 H           0.9201
 20 H           0.9216

 Gross Charges per Atom (Z minus electrons)
 ==========================================
            -0.0055   -0.0775   -0.0776   -0.0055   -0.0775    0.0793    0.0784    0.0793   -0.0774   -0.1536
             0.0766    0.0773    0.0799   -0.0774    0.0773   -0.1536    0.0766    0.0799   -0.0776    0.0784
 Net Total:  0.00000000


 Atom-Atom Population Matrix (off-diagonal elements not doubled)
 ===============================================================

     1 :     4.7809
     2 :     0.4836    4.8159
     3 :    -0.0258    0.5075    4.8206
     4 :    -0.0097   -0.0257    0.4836    4.7809
     5 :    -0.0257   -0.0105   -0.0294    0.4836    4.8159
     6 :    -0.0241    0.3850   -0.0248    0.0016    0.0001    0.5885
     7 :     0.0016   -0.0248    0.3850   -0.0247    0.0016   -0.0040    0.5897
     8 :     0.0016    0.0001    0.0016   -0.0241    0.3850    0.0000   -0.0001    0.5885
     9 :     0.0000    0.0011   -0.0277    0.4149   -0.0234    0.0000   -0.0040   -0.0032    4.8011
    10 :     0.0000    0.0000    0.0009   -0.0229   -0.0044    0.0000    0.0000   -0.0006    0.5807    4.8561
    11 :     0.0000    0.0000    0.0000   -0.0037   -0.0006    0.0000    0.0000    0.0008   -0.0233    0.3845
             0.5870
    12 :     0.0000    0.0000   -0.0041   -0.0258    0.0014    0.0000    0.0011    0.0000    0.3837   -0.0271
             0.0024    0.5962
    13 :     0.0000    0.0000    0.0000    0.0017    0.0000    0.0000    0.0000    0.0000   -0.0235    0.3864
            -0.0235   -0.0051    0.5842
    14 :     0.4149   -0.0234    0.0010    0.0000    0.0011   -0.0032    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    4.8011
    15 :    -0.0258    0.0014    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.3837    0.5962
    16 :    -0.0229   -0.0044    0.0000    0.0000    0.0000   -0.0006    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000    0.5807   -0.0271    4.8561
    17 :    -0.0037   -0.0006    0.0000    0.0000    0.0000    0.0008    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000   -0.0233    0.0024    0.3845    0.5870
    18 :     0.0017    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
             0.0000    0.0000    0.0000   -0.0235   -0.0051    0.3864   -0.0235    0.5842
    19 :     0.4836   -0.0294   -0.0109   -0.0258    0.5075    0.0016    0.0001   -0.0248    0.0010    0.0000
             0.0000    0.0000    0.0000   -0.0277   -0.0041    0.0009    0.0000    0.0000    4.8206
    20 :    -0.0247    0.0016    0.0001    0.0016   -0.0248   -0.0001    0.0000   -0.0040    0.0000    0.0000
             0.0000    0.0000    0.0000   -0.0040    0.0011    0.0000    0.0000    0.0000    0.3850    0.5897



 =================================================
 H I R S H F E L D   C H A R G E   A N A L Y S I S
 =================================================
  
 For each fragment: the (numerical) integral of rho(scf) * rho(fragment)/rho(sum-of-fragments)
 (nuclear charges are included, electrons are counted negative)

 The fragments and their ordering are defined in the early G E O M E T R Y output section.
 If you use single-atom fragments, this usually implies that all atoms of the same
 chemical type are grouped together. This may not be the order in which you listed them
 in the input file!

    1  C                         0.0009
    2  C                        -0.0271
    3  C                        -0.0280
    4  C                         0.0009
    5  C                        -0.0271
    6  C                        -0.0250
    7  C                        -0.0526
    8  C                        -0.0250
    9  C                        -0.0526
   10  C                        -0.0280
   11  H                         0.0270
   12  H                         0.0265
   13  H                         0.0270
   14  H                         0.0263
   15  H                         0.0240
   16  H                         0.0279
   17  H                         0.0240
   18  H                         0.0263
   19  H                         0.0279
   20  H                         0.0265

 Sum of these charges (accuracy NumInt/Tails) =           0.00002007



 =============================
 V O R O N O I   C H A R G E S
 =============================
  
 For each atom: the (numerical) integral of the total electronic charge density in its Voronoi cell,
 i.e. the region of space that is closer to that atom than to any other atom.
 (cf. Wigner-Seitz cells in crystals)

 Within the Voronoi cell the subintegrals over the atomic sphere and the remaining part are evaluated
 separately to give the numbers of electrons (negative charge) in these regions.
 The net total charge in the cell (including the nuclear charge) is also given.

 Values are provided for
    a) the Initial (sum-of-fragments) density
    b) the Orthogonalized-Fragments density
    c) the SCF density
    d) the Voronoi Deformation Density (VDD): the difference SCF-Initial for the complete atomic cell


  Atom                Initial                    OrthFrag                   SCF
             Sphere RestCell NetTotal   Sphere RestCell NetTotal   Sphere RestCell NetTotal      VDD
 -----       ------------------------   ------------------------   ------------------------    -----
    1 C      -2.163   -3.826    0.011   -2.251   -3.741    0.008   -2.131   -3.856    0.014    0.002
    2 C      -2.164   -3.409    0.427   -2.246   -3.418    0.336   -2.134   -3.427    0.439    0.011
    3 C      -2.164   -3.405    0.432   -2.246   -3.416    0.338   -2.134   -3.425    0.441    0.010
    4 C      -2.163   -3.826    0.011   -2.251   -3.741    0.008   -2.131   -3.856    0.014    0.002
    5 C      -2.164   -3.409    0.427   -2.246   -3.418    0.336   -2.134   -3.427    0.439    0.011
    6 H      -0.123   -1.312   -0.435   -0.151   -1.189   -0.340   -0.111   -1.335   -0.446   -0.011
    7 H      -0.123   -1.309   -0.431   -0.150   -1.189   -0.339   -0.111   -1.333   -0.444   -0.012
    8 H      -0.123   -1.312   -0.435   -0.151   -1.189   -0.340   -0.111   -1.335   -0.446   -0.011
    9 C      -2.164   -3.400    0.436   -2.246   -3.413    0.342   -2.133   -3.415    0.452    0.016
   10 C      -2.164   -2.968    0.868   -2.239   -3.081    0.680   -2.137   -2.970    0.893    0.026
   11 H      -0.123   -1.312   -0.435   -0.151   -1.191   -0.342   -0.111   -1.338   -0.448   -0.014
   12 H      -0.123   -1.317   -0.440   -0.150   -1.192   -0.342   -0.111   -1.343   -0.455   -0.015
   13 H      -0.123   -1.310   -0.433   -0.150   -1.190   -0.340   -0.111   -1.335   -0.445   -0.012
   14 C      -2.164   -3.400    0.436   -2.246   -3.413    0.342   -2.133   -3.415    0.452    0.016
   15 H      -0.123   -1.317   -0.440   -0.150   -1.192   -0.342   -0.111   -1.343   -0.455   -0.015
   16 C      -2.164   -2.968    0.868   -2.239   -3.081    0.680   -2.137   -2.970    0.893    0.026
   17 H      -0.123   -1.312   -0.435   -0.151   -1.191   -0.342   -0.111   -1.338   -0.448   -0.014
   18 H      -0.123   -1.310   -0.433   -0.150   -1.190   -0.340   -0.111   -1.335   -0.445   -0.012
   19 C      -2.164   -3.405    0.432   -2.246   -3.416    0.338   -2.134   -3.425    0.441    0.010
   20 H      -0.123   -1.309   -0.431   -0.150   -1.189   -0.339   -0.111   -1.333   -0.444   -0.012
 ---------------------------------------------------------------------------------------------------
 Total NetCharge:               0.000                      0.000                      0.000    0.000
 (accuracy NumInt/Tails)

 Remark: the 'NetTotal' Voronoi charges often do not match the Mulliken and/or Hirshfeld charges very
 well. This is caused by the fact that chemically different atoms are not treated in accordance with
 their relative sizes. (Voronoi cells are defined by boundary planes halfway between the atoms.)
 However, the CHANGES in charge, comparing 'Initial' to 'SCF' for instance, do give a fair indication
 of the flow of charge caused by the relaxation from sum-of-fragments to self-consistency.

 Warning: the absolute accuracy of the VDD charges obtained using the Fuzzy Cells (Becke) integration
 scheme is much poorer than the one obtained with an 'equivalent' Voronoi integration grid. 



 =================================================================
 M U L T I P O L E   D E R I V E D   C H A R G E   A N A L Y S I S
 =================================================================

 This charge analysis uses the atomic multipoles (obtained from the fitted density) up to some level X,
 and reconstructs these multipoles exactly (up to level X) by distributing charges over all atoms.
 This is achieved by using Lagrange multipliers and a weight function to keep the multipoles local.

 Dummy atoms can be included (by setting INCDUM in MDC-block to 1) to obtain a fractional charge.
 This is generally useful and necessary only for small symmetrical molecules, when there are not
 enough degrees of freedom to reconstruct the multipoles.

 Since the atomic multipoles are reconstructed up to level X,
 the molecular multipoles are represented also up to level X.
 The recommended level is to reconstruct up to quadrupole : -> MDC-q charges.

 See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88.

 ------------------------------------------------------------- 
 Atomic electronic multipole moments from SCF equations (a.u.)
 ------------------------------------------------------------- 

   atom        charge        dip-x     dip-y     dip-z      quad-xx   quad-xy   quad-xz   quad-yy   quad-yz   quad-zz
 --------------------------------------------------------------------------------------------------------------------
    1 C     -0.027930    -0.030384  0.006834  0.000000    -0.275903 -0.069228  0.000000 -0.322259  0.000000  0.598162
    2 C      0.525292    -0.493528 -0.264840  0.000000    -0.032278  0.677661  0.000000 -0.358041  0.000000  0.390319
    3 C      0.525297     0.049771 -0.555383  0.000000    -0.580263  0.008832  0.000000  0.188310  0.000000  0.391953
    4 C     -0.027930     0.030384 -0.006834  0.000000    -0.275903 -0.069227  0.000000 -0.322259  0.000000  0.598162
    5 C      0.525292     0.493528  0.264840  0.000000    -0.032278  0.677661  0.000000 -0.358041  0.000000  0.390319
    6 H     -0.516915    -0.583628 -0.370245  0.000000    -0.223775 -0.573690  0.000000  0.046899  0.000000  0.176875
    7 H     -0.517502     0.012987 -0.690571  0.000000     0.228415  0.026485  0.000000 -0.405148  0.000000  0.176734
    8 H     -0.516915     0.583628  0.370245  0.000000    -0.223775 -0.573690  0.000000  0.046899  0.000000  0.176875
    9 C      0.522340    -0.213915 -0.569473  0.000000    -0.582825 -0.109517  0.000000  0.252930  0.000000  0.329895
   10 C      1.066054     0.613946  0.269490  0.000000    -0.362836 -0.599965  0.000000  0.253427  0.000000  0.109409
   11 H     -0.529431     0.112649  0.700345  0.000000     0.206554 -0.199788  0.000000 -0.394813  0.000000  0.188259
   12 H     -0.520698    -0.071303 -0.686453  0.000000     0.227365 -0.133413  0.000000 -0.402108  0.000000  0.174743
   13 H     -0.526505     0.567524 -0.425368  0.000000    -0.184644  0.608913  0.000000 -0.003113  0.000000  0.187757
   14 C      0.522340     0.213915  0.569473  0.000000    -0.582825 -0.109517  0.000000  0.252930  0.000000  0.329895
   15 H     -0.520698     0.071303  0.686453  0.000000     0.227365 -0.133413  0.000000 -0.402108  0.000000  0.174743
   16 C      1.066054    -0.613946 -0.269490  0.000000    -0.362836 -0.599965  0.000000  0.253427  0.000000  0.109409
   17 H     -0.529431    -0.112649 -0.700345  0.000000     0.206554 -0.199788  0.000000 -0.394813  0.000000  0.188259
   18 H     -0.526505    -0.567524  0.425368  0.000000    -0.184644  0.608913  0.000000 -0.003113  0.000000  0.187757
   19 C      0.525297    -0.049771  0.555383  0.000000    -0.580263  0.008832  0.000000  0.188310  0.000000  0.391953
   20 H     -0.517502    -0.012987  0.690571  0.000000     0.228415  0.026485  0.000000 -0.405148  0.000000  0.176734

 --------------------------------------- 
 Multipole derived atomic charges (a.u.)
 --------------------------------------- 

 The MDC-m charges are just the Monopole terms in the multipole expansion, while for the MDC-d charges
 also the Dipoles are reconstructed. The usually preferred charges are the MDC-q charges.
 These reconstruct the Monopoles, Dipoles and Quadrupoles (both atomic AND molecular).

        Atom    Level:     MDC-m        MDC-d        MDC-q
 ---------------------------------------------------------
     1     C           -0.027930    -0.185662     0.028252
     2     C            0.525292     0.101508    -0.025462
     3     C            0.525297     0.106779    -0.045824
     4     C           -0.027930    -0.185662     0.028252
     5     C            0.525292     0.101508    -0.025462
     6     H           -0.516915    -0.053650     0.025293
     7     H           -0.517502    -0.040283     0.041915
     8     H           -0.516915    -0.053650     0.025293
     9     C            0.522340     0.034442    -0.028622
    10     C            1.066054     0.348211    -0.155961
    11     H           -0.529431    -0.136596     0.062576
    12     H           -0.520698    -0.052507     0.035886
    13     H           -0.526505    -0.122241     0.061947
    14     C            0.522340     0.034442    -0.028622
    15     H           -0.520698    -0.052507     0.035886
    16     C            1.066054     0.348211    -0.155961
    17     H           -0.529431    -0.136596     0.062576
    18     H           -0.526505    -0.122241     0.061947
    19     C            0.525297     0.106778    -0.045824
    20     H           -0.517502    -0.040283     0.041915

 ------------------------------------------------ 
 Average absolute deviations in atomic multipoles
 ------------------------------------------------ 

 Stated here are the average differences between the atomic multipoles
 and the reconstructed atomic multipoles (from the distributed charges).
 If these values are not zero, this means there are not enough degrees of freedom,
 to be able to reconstruct the atomic multipoles. (This usually happens only
 for small and/or highly symmetric molecules). If this is the case, one could add
 dummy atoms as extra point charges (and setting INCDUM in MDC-block to 1).

 Level:                                 MDC-d        MDC-q
 ---------------------------------------------------------
 Charge   (a.u.)                       0.0000       0.0000
 Dipole   (Debye)                      0.0000       0.0000
 Quad.    (a.u.)                       0.2802       0.0000

 --------------------------------------- 
 Represented molecular multipole moments
 --------------------------------------- 

 Given here are the Molecular multipole moments from the atomic charges, and from the Fit Density.
 Note that the atomic charges represent the latter, NOT the ones from the Exact density.

            Q (a.u.)             Dipole moment (Debye)                                          Quadrupole moment (a.u.)
                                 x         y         z              xx        xy        xz        yy        yz        zz
------------------------------------------------------------------------------------------------------------------------
MDC-m         0.0000        0.0000    0.0000    0.0000        -22.7523    1.8806    0.0000  -18.4463    0.0000   41.1986
MDC-d         0.0000        0.0000    0.0000    0.0000         -0.6287   -1.1857    0.0000   -2.0772    0.0000    2.7059
MDC-q         0.0000        0.0000    0.0000    0.0000          0.3463    0.3803    0.0000    2.0399    0.0000   -2.3861
 
Fit.Dens.     0.0000        0.0000    0.0000    0.0000          0.3463    0.0166    0.0000    2.0399    0.0000   -2.3861



 =============
 Dipole Moment  ***  (Debye)  ***
 =============
  
 Vector   :        -0.00000053     -0.00000037      0.00000000
 Magnitude:         0.00000065

 This molecular dipole moment is calculated with analytic integration



 =========================================
 Quadrupole Moment (Buckingham convention)  ***  (a.u.)  ***
 =========================================
  
      quad-xx        quad-xy        quad-xz        quad-yy        quad-yz        quad-zz
      3.21279707     0.00181718     0.00000002     3.36337511     0.00000001    -6.57617218

 This molecular quadrupole moment is calculated with analytic integration
1



 ===========================
 B O N D I N G   E N E R G Y  ***  (decomposition)  ***
 ===========================
  
*** IMPORTANT NOTE ***

The bond energy is computed as an energy difference between molecule and
fragments. In particular when the fragments are single atoms, they are usually
computed as SPHERICALLY SYMMETRIC and SPIN-RESTRICTED. Obviously, this usually
does NOT represent the true atomic groundstate.

To obtain the 'real' bond energy, (atomic) correction terms must be applied
for the true (multiplet) fragment ground state. See ref: E.J.Baerends,
V.Branchadell, M.Sodupe, Chem.Phys.Lett.265 (1997) 481

General theoretical background on the bond energy decomposition scheme used
here (Morokuma-Ziegler) can be found in the review paper:
F.M. Bickelhaupt and E.J. Baerends,
"Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry"
In: Rev. Comput. Chem.; Lipkowitz, K. B. and Boyd, D. B., Eds.;
Wiley-VCH: New York, 2000, Vol. 15, 1-86.

Symbols used in the Bickelhaupt-Baerends (BB) paper are given below to make
the direct connection to that paper, where detailed explanations can be found
on the meaning of the various terms.


                                               hartree              eV         kcal/mol           kJ/mol
                                  --------------------     -----------       ----------      -----------

Pauli Repulsion
  Kinetic (Delta T^0):              34.222703735858921        931.2472         21475.07         89851.70
  Delta V^Pauli Coulomb:           -14.742797812852062       -401.1719         -9251.25        -38707.21
  Delta V^Pauli LDA-XC:             -3.859623770329660       -105.0257         -2421.95        -10133.44
  Delta V^Pauli GGA-Exchange:        0.345109127084288          9.3909           216.56           906.08
  Delta V^Pauli GGA-Correlation:    -0.346911346586886         -9.4399          -217.69          -910.82
                                  --------------------     -----------       ----------      -----------
  Total Pauli Repulsion:            15.618479933174601        425.0005          9800.75         41006.31
 (Total Pauli Repulsion =
  Delta E^Pauli in BB paper)

Steric Interaction
  Pauli Repulsion (Delta E^Pauli):  15.618479933174601        425.0005          9800.75         41006.31
  Electrostatic Interaction:        -2.633549082632912        -71.6625         -1652.58         -6914.38
 (Electrostatic Interaction =
  Delta V_elstat in the BB paper)
                                  --------------------     -----------       ----------      -----------
  Total Steric Interaction:         12.984930850541691        353.3379          8148.17         34091.93
 (Total Steric Interaction =
  Delta E^0 in the BB paper)

Orbital Interactions
  A:                               -18.147781439998223       -493.8263        -11387.91        -47646.99
                                  --------------------     -----------       ----------      -----------
  Total Orbital Interactions:      -18.147781439998223       -493.8263        -11387.91        -47646.99

Alternative Decomposition Orb.Int.
  Kinetic:                         -46.667880141994317      -1269.8976        -29284.54       -122526.50
  Coulomb:                          25.784586345947805        701.6343         16180.07         67697.42
  XC:                                2.735512356048276         74.4371          1716.56          7182.09
                                  --------------------     -----------       ----------      -----------
  Total Orbital Interactions:      -18.147781439998237       -493.8263        -11387.91        -47646.99

  Residu (E=Steric+OrbInt+Res):     -0.000000460309983          0.0000             0.00             0.00

Total Bonding Energy:               -5.162851049766515       -140.4883         -3239.74        -13555.06


Summary of Bonding Energy (energy terms are taken from the energy decomposition above)
======================================================================================

  Electrostatic Energy:             -2.633549082632912        -71.6625         -1652.58         -6914.38
  Kinetic Energy:                  -12.445176406135396       -338.6505         -7809.47        -32674.81
  Coulomb (Steric+OrbInt) Energy:   11.041788072785758        300.4623          6928.83         28990.21
  XC Energy:                        -1.125913633783983        -30.6377          -706.52         -2956.09
                                  --------------------     -----------       ----------      -----------
  Total Bonding Energy:             -5.162851049766530       -140.4883         -3239.74        -13555.06


Correction terms (incorporated in energies above; only for test purposes):

1. Indication of fit-quality: 1st-order fit-correction used in the energy (hartree):   0.0007151234
2. Electrostatic (Fit correction):   0.0000000000



 =========================================
 F R A G M E N T   E N E R G Y   T E R M S  ***  (summed over all fragments)  ***
 =========================================
  

The energy terms below are (parts of) the Total Energy of the fragments from which the molecule
 is built.

Exchange and Correlation
  Exchange LDA:                    -48.333530539965608      -1315.2223        -30329.75       -126899.67
  Exchange GGA:                     -6.411684477039268       -174.4708         -4023.39        -16833.88
  Correlation LDA:                   0.000000000000000          0.0000             0.00             0.00
  Correlation GGA:                  -1.946422308531813        -52.9648         -1221.40         -5110.33
                                  --------------------     -----------       ----------      -----------
  Total XC:                        -56.691637325536689      -1542.6579        -35574.54       -148843.87
1



 =======================================================
 S F O   P O P U L A T I O N S ,   M O   A N A L Y S I S
 =======================================================
  
 A Mulliken population analysis is performed on (input-)selected MOs. All populations refer to SFOs.
 BAS populations may have been printed directly after the SCF part.


                                       === A ===


 SFO contributions (%) per orbital
 (multiplication by the orbital occupation yields the SFO Gross Populations)

 Orb.:       26     27     28     29     30     31     32     33     34     35     36     37     38     39
 occup:     2.00   2.00   2.00   2.00   2.00   2.00   2.00   2.00   2.00   2.00   0.00   0.00   0.00   0.00
 CF+SFO     ----   ----   ----   ----   ----   ----   ----   ----   ----   ----   ----   ----   ----   ----
 ------
      3:    7.08   0.15   0.00   4.95  10.23   0.25   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
      4:    1.41   0.93   0.00   3.57   0.00  11.47   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
      5:    0.00   0.00  17.36   0.00   0.00   0.00  17.27   0.01   0.01  15.06  15.49   0.09   0.02  17.05
      8:    3.61   1.57   0.00   0.18   7.35   0.12   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
      9:    2.42   1.37   0.00   2.62   0.18  10.44   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
     10:    0.00   0.00  13.27   0.00   0.00   0.00   2.53   4.03  24.54   5.68   6.32  23.59   4.30   2.78
     13:    8.39   0.83   0.00   0.07  10.90   0.48   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
     14:    0.12   3.66   0.00   0.79   0.00   6.41   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
     15:    0.00   0.00  13.31   0.00   0.00   0.00   2.39   4.19  25.44   4.74   4.32  26.30   4.69   1.88
     18:    7.08   0.15   0.00   4.95  10.23   0.25   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
     19:    1.41   0.93   0.00   3.57   0.00  11.47   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
     20:    0.00   0.00  17.36   0.00   0.00   0.00  17.27   0.01   0.01  15.06  15.49   0.09   0.02  17.05
     23:    3.61   1.57   0.00   0.18   7.35   0.12   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
     24:    2.42   1.37   0.00   2.62   0.18  10.44   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
     25:    0.00   0.00  13.27   0.00   0.00   0.00   2.53   4.03  24.54   5.68   6.32  23.59   4.30   2.78
     28:    7.66   3.11   0.00   1.00   6.25   0.14   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
     29:    2.09   4.14   0.00   9.06   2.57   2.74   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
     30:    0.00   0.00   4.81   0.00   0.00   0.00  18.82  20.78   0.00   5.56   5.48   0.00  20.45  18.93
     33:   10.05   0.37   0.00   0.52   2.68   0.04   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
     34:    0.10  12.66   0.00   7.10   0.15   1.46   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
     35:    0.00   0.00   1.25   0.00   0.00   0.00   8.99  21.00   0.01  18.97  18.39   0.01  20.53   9.36
     38:    7.66   3.11   0.00   1.00   6.25   0.14   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
     39:    2.09   4.14   0.00   9.06   2.57   2.74   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
     40:    0.00   0.00   4.81   0.00   0.00   0.00  18.82  20.78   0.00   5.56   5.48   0.00  20.45  18.93
     43:   10.05   0.37   0.00   0.52   2.68   0.04   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
     44:    0.10  12.66   0.00   7.10   0.15   1.46   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
     45:    0.00   0.00   1.25   0.00   0.00   0.00   8.99  21.00   0.01  18.97  18.39   0.01  20.53   9.36
     48:    8.39   0.83   0.00   0.07  10.90   0.48   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
     49:    0.12   3.66   0.00   0.79   0.00   6.41   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
     50:    0.00   0.00  13.31   0.00   0.00   0.00   2.39   4.19  25.44   4.74   4.32  26.30   4.69   1.88
     51:    0.30   0.01   0.00   0.34   5.40   3.59   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
     52:    0.00   2.98   0.00   0.29   0.02   7.57   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
     53:    0.30   0.01   0.00   0.34   5.40   3.59   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
     54:    0.33   9.46   0.00   6.11   0.46   1.20   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
     55:    2.61   5.25   0.00   8.02   0.88   3.39   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
     56:    3.36   2.49   0.00   5.08   2.40   0.51   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
     57:    2.61   5.25   0.00   8.02   0.88   3.39   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
     58:    0.33   9.46   0.00   6.11   0.46   1.20   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
     59:    3.36   2.49   0.00   5.08   2.40   0.51   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
     60:    0.00   2.98   0.00   0.29   0.02   7.57   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00


 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep
 ===========================================================================================

     2.00    1.15    0.93    0.93    0.99    2.00    1.16    0.97    0.95    1.00    2.00    1.16
     0.94    0.98    1.00    2.00    1.15    0.93    0.93    0.99    2.00    1.16    0.97    0.95
     1.00    2.00    1.16    0.94    0.98    1.00    2.00    1.17    0.98    1.00    1.00    2.00
     1.16    0.94    0.98    1.00    2.00    1.17    0.98    1.00    1.00    2.00    1.16    0.94
     0.98    1.00    0.92    0.92    0.92    0.92    0.92    0.92    0.92    0.92    0.92    0.92



 List of all MOs, ordered by energy, with the most significant SFO gross populations
 ===================================================================================

 Each percentage contribution in the table below corresponds to the indicated SFO.
 In general, a SFO may be a linear combination of several Fragment Orbitals on the same,
 or on symmetry-related Fragments. Only the first 'member' of such a combination is
 specified here. A full definition of all SFOs is given in an earlier part of the output.
 The numbering of the SFOs in this table does NOT include the Core Orbitals, and starts
 from one for each symmetry representation, as in the SFO definition list earlier.

       E(eV)  Occ       MO           %     SFO (first member)   E(eV)  Occ   Fragment
 -------------------------------------------------------------------------------------

     -19.588  2.00    11 A         15.19%     2 S              -9.897  2.00     1 C
                                   15.19%     2 S              -9.897  2.00     4 C
                                   12.51%     2 S              -9.897  2.00    10 C
                                   12.51%     2 S              -9.897  2.00     3 C
                                   12.46%     2 S              -9.897  2.00     5 C
                                   12.46%     2 S              -9.897  2.00     2 C
                                    3.46%     2 S              -9.897  2.00     8 C
                                    3.46%     2 S              -9.897  2.00     6 C
                                    1.08%     1 P:y            -0.665  0.67    10 C
                                    1.08%     1 P:y            -0.665  0.67     3 C
     -18.235  2.00    12 A         16.01%     2 S              -9.897  2.00     8 C
                                   16.01%     2 S              -9.897  2.00     6 C
                                   13.35%     2 S              -9.897  2.00     4 C
                                   13.35%     2 S              -9.897  2.00     1 C
                                    7.93%     2 S              -9.897  2.00     9 C
                                    7.93%     2 S              -9.897  2.00     7 C
                                    2.26%     2 S              -9.897  2.00     5 C
                                    2.26%     2 S              -9.897  2.00     2 C
                                    1.89%     2 S              -9.897  2.00     3 C
                                    1.89%     2 S              -9.897  2.00    10 C
                                    1.73%     1 S              -3.310  1.00    17 H
                                    1.73%     1 S              -3.310  1.00    15 H
                                    1.35%     1 P:x            -0.665  0.67    10 C
                                    1.35%     1 P:x            -0.665  0.67     3 C
                                    1.02%     1 P:x            -0.665  0.67     9 C
                                    1.02%     1 P:x            -0.665  0.67     7 C
                                    1.01%     1 P:y            -0.665  0.67     5 C
                                    1.01%     1 P:y            -0.665  0.67     2 C
     -17.330  2.00    13 A         16.32%     2 S              -9.897  2.00     6 C
                                   16.32%     2 S              -9.897  2.00     8 C
                                   16.18%     2 S              -9.897  2.00     7 C
                                   16.18%     2 S              -9.897  2.00     9 C
                                    2.50%     2 S              -9.897  2.00    10 C
                                    2.50%     2 S              -9.897  2.00     3 C
                                    2.41%     1 P:x            -0.665  0.67     4 C
                                    2.41%     1 P:x            -0.665  0.67     1 C
                                    2.05%     2 S              -9.897  2.00     5 C
                                    2.05%     2 S              -9.897  2.00     2 C
                                    2.00%     1 S              -3.310  1.00    15 H
                                    2.00%     1 S              -3.310  1.00    17 H
                                    1.96%     1 S              -3.310  1.00    16 H
                                    1.96%     1 S              -3.310  1.00    19 H
                                    1.87%     1 S              -3.310  1.00    14 H
                                    1.87%     1 S              -3.310  1.00    18 H
                                    1.25%     1 P:x            -0.665  0.67     6 C
                                    1.25%     1 P:x            -0.665  0.67     8 C
                                    1.07%     1 P:x            -0.665  0.67     7 C
                                    1.07%     1 P:x            -0.665  0.67     9 C
     -16.907  2.00    14 A         19.91%     2 S              -9.897  2.00     3 C
                                   19.91%     2 S              -9.897  2.00    10 C
                                   16.71%     2 S              -9.897  2.00     2 C
                                   16.71%     2 S              -9.897  2.00     5 C
                                    3.40%     1 P:y            -0.665  0.67     1 C
                                    3.40%     1 P:y            -0.665  0.67     4 C
                                    3.12%     1 S              -3.310  1.00    12 H
                                    3.12%     1 S              -3.310  1.00    20 H
                                    2.67%     1 S              -3.310  1.00    11 H
                                    2.67%     1 S              -3.310  1.00    13 H
                                    1.05%     1 P:x            -0.665  0.67     4 C
                                    1.05%     1 P:x            -0.665  0.67     1 C
     -16.086  2.00    15 A         13.78%     2 S              -9.897  2.00     9 C
                                   13.78%     2 S              -9.897  2.00     7 C
                                   10.54%     2 S              -9.897  2.00     4 C
                                   10.54%     2 S              -9.897  2.00     1 C
                                    5.69%     2 S              -9.897  2.00     2 C
                                    5.69%     2 S              -9.897  2.00     5 C
                                    4.74%     1 P:x            -0.665  0.67     8 C
                                    4.74%     1 P:x            -0.665  0.67     6 C
                                    2.65%     2 S              -9.897  2.00     8 C
                                    2.65%     2 S              -9.897  2.00     6 C
                                    2.51%     1 S              -3.310  1.00    19 H
                                    2.51%     1 S              -3.310  1.00    16 H
                                    2.49%     1 P:x            -0.665  0.67     3 C
                                    2.49%     1 P:x            -0.665  0.67    10 C
                                    1.91%     2 S              -9.897  2.00    10 C
                                    1.91%     2 S              -9.897  2.00     3 C
                                    1.82%     1 S              -3.310  1.00    14 H
                                    1.82%     1 S              -3.310  1.00    18 H
                                    1.07%     1 P:y            -0.665  0.67     2 C
                                    1.07%     1 P:y            -0.665  0.67     5 C
     -14.167  2.00    16 A          7.87%     2 S              -9.897  2.00     9 C
                                    7.87%     2 S              -9.897  2.00     7 C
                                    6.44%     2 S              -9.897  2.00     2 C
                                    6.44%     2 S              -9.897  2.00     5 C
                                    5.72%     1 P:x            -0.665  0.67    10 C
                                    5.72%     1 P:x            -0.665  0.67     3 C
                                    5.24%     2 S              -9.897  2.00     4 C
                                    5.24%     2 S              -9.897  2.00     1 C
                                    5.17%     1 P:x            -0.665  0.67     8 C
                                    5.17%     1 P:x            -0.665  0.67     6 C
                                    4.11%     1 P:y            -0.665  0.67     1 C
                                    4.11%     1 P:y            -0.665  0.67     4 C
                                    3.26%     2 S              -9.897  2.00     6 C
                                    3.26%     2 S              -9.897  2.00     8 C
                                    2.77%     1 S              -3.310  1.00    18 H
                                    2.77%     1 S              -3.310  1.00    14 H
                                    2.61%     1 S              -3.310  1.00    11 H
                                    2.61%     1 S              -3.310  1.00    13 H
                                    2.48%     1 S              -3.310  1.00    19 H
                                    2.48%     1 S              -3.310  1.00    16 H
                                    1.55%     1 S              -3.310  1.00    15 H
                                    1.55%     1 S              -3.310  1.00    17 H
                                    1.24%     1 P:y            -0.665  0.67     5 C
                                    1.24%     1 P:y            -0.665  0.67     2 C
     -13.397  2.00    17 A         12.34%     2 S              -9.897  2.00     3 C
                                   12.34%     2 S              -9.897  2.00    10 C
                                    6.45%     1 S              -3.310  1.00    12 H
                                    6.45%     1 S              -3.310  1.00    20 H
                                    5.26%     1 P:y            -0.665  0.67     1 C
                                    5.26%     1 P:y            -0.665  0.67     4 C
                                    3.93%     1 P:x            -0.665  0.67     2 C
                                    3.93%     1 P:x            -0.665  0.67     5 C
                                    3.72%     2 S              -9.897  2.00     5 C
                                    3.72%     2 S              -9.897  2.00     2 C
                                    3.70%     1 P:y            -0.665  0.67     2 C
                                    3.70%     1 P:y            -0.665  0.67     5 C
                                    3.13%     1 P:x            -0.665  0.67     4 C
                                    3.13%     1 P:x            -0.665  0.67     1 C
                                    2.64%     2 S              -9.897  2.00     1 C
                                    2.64%     2 S              -9.897  2.00     4 C
                                    2.07%     1 P:y            -0.665  0.67     3 C
                                    2.07%     1 P:y            -0.665  0.67    10 C
                                    1.68%     1 S              -3.310  1.00    11 H
                                    1.68%     1 S              -3.310  1.00    13 H
                                    1.33%     2 S              -9.897  2.00     7 C
                                    1.33%     2 S              -9.897  2.00     9 C
                                    1.18%     1 P:y            -0.665  0.67     8 C
                                    1.18%     1 P:y            -0.665  0.67     6 C
     -12.769  2.00    18 A          9.86%     2 S              -9.897  2.00     6 C
                                    9.86%     2 S              -9.897  2.00     8 C
                                    6.95%     2 S              -9.897  2.00     7 C
                                    6.95%     2 S              -9.897  2.00     9 C
                                    5.85%     1 S              -3.310  1.00    15 H
                                    5.85%     1 S              -3.310  1.00    17 H
                                    5.30%     1 S              -3.310  1.00    14 H
                                    5.30%     1 S              -3.310  1.00    18 H
                                    3.47%     1 P:x            -0.665  0.67     7 C
                                    3.47%     1 P:x            -0.665  0.67     9 C
                                    3.23%     1 S              -3.310  1.00    19 H
                                    3.23%     1 S              -3.310  1.00    16 H
                                    2.54%     2 S              -9.897  2.00    10 C
                                    2.54%     2 S              -9.897  2.00     3 C
                                    2.40%     1 P:x            -0.665  0.67     4 C
                                    2.40%     1 P:x            -0.665  0.67     1 C
                                    1.99%     1 P:y            -0.665  0.67     8 C
                                    1.99%     1 P:y            -0.665  0.67     6 C
                                    1.80%     1 P:y            -0.665  0.67     4 C
                                    1.80%     1 P:y            -0.665  0.67     1 C
                                    1.59%     1 P:y            -0.665  0.67     7 C
                                    1.59%     1 P:y            -0.665  0.67     9 C
                                    1.22%     1 P:x            -0.665  0.67     6 C
                                    1.22%     1 P:x            -0.665  0.67     8 C
     -12.176  2.00    19 A          6.59%     1 P:y            -0.665  0.67     2 C
                                    6.59%     1 P:y            -0.665  0.67     5 C
                                    5.48%     1 S              -3.310  1.00    13 H
                                    5.48%     1 S              -3.310  1.00    11 H
                                    4.21%     1 P:y            -0.665  0.67    10 C
                                    4.21%     1 P:y            -0.665  0.67     3 C
                                    4.09%     1 P:x            -0.665  0.67    10 C
                                    4.09%     1 P:x            -0.665  0.67     3 C
                                    3.65%     1 P:x            -0.665  0.67     1 C
                                    3.65%     1 P:x            -0.665  0.67     4 C
                                    3.49%     2 S              -9.897  2.00     8 C
                                    3.49%     2 S              -9.897  2.00     6 C
                                    2.89%     2 S              -9.897  2.00     2 C
                                    2.89%     2 S              -9.897  2.00     5 C
                                    2.79%     2 S              -9.897  2.00     1 C
                                    2.79%     2 S              -9.897  2.00     4 C
                                    2.73%     2 S              -9.897  2.00     9 C
                                    2.73%     2 S              -9.897  2.00     7 C
                                    2.63%     1 S              -3.310  1.00    17 H
                                    2.63%     1 S              -3.310  1.00    15 H
                                    2.23%     1 P:x            -0.665  0.67     7 C
                                    2.23%     1 P:x            -0.665  0.67     9 C
                                    2.07%     1 P:x            -0.665  0.67     5 C
                                    2.07%     1 P:x            -0.665  0.67     2 C
                                    1.87%     1 S              -3.310  1.00    12 H
                                    1.87%     1 S              -3.310  1.00    20 H
                                    1.78%     1 S              -3.310  1.00    18 H
                                    1.78%     1 S              -3.310  1.00    14 H
                                    1.77%     1 S              -3.310  1.00    19 H
                                    1.77%     1 S              -3.310  1.00    16 H
     -10.805  2.00    20 A          7.66%     1 P:y            -0.665  0.67     7 C
                                    7.66%     1 P:y            -0.665  0.67     9 C
                                    5.97%     1 P:y            -0.665  0.67    10 C
                                    5.97%     1 P:y            -0.665  0.67     3 C
                                    5.40%     1 P:y            -0.665  0.67     6 C
                                    5.40%     1 P:y            -0.665  0.67     8 C
                                    5.28%     1 S              -3.310  1.00    14 H
                                    5.28%     1 S              -3.310  1.00    18 H
                                    4.65%     1 P:x            -0.665  0.67     5 C
                                    4.65%     1 P:x            -0.665  0.67     2 C
                                    3.83%     1 S              -3.310  1.00    15 H
                                    3.83%     1 S              -3.310  1.00    17 H
                                    3.28%     1 P:x            -0.665  0.67     6 C
                                    3.28%     1 P:x            -0.665  0.67     8 C
                                    3.24%     1 S              -3.310  1.00    20 H
                                    3.24%     1 S              -3.310  1.00    12 H
                                    2.42%     1 P:x            -0.665  0.67     4 C
                                    2.42%     1 P:x            -0.665  0.67     1 C
                                    1.59%     1 S              -3.310  1.00    11 H
                                    1.59%     1 S              -3.310  1.00    13 H
                                    1.45%     1 P:y            -0.665  0.67     1 C
                                    1.45%     1 P:y            -0.665  0.67     4 C
                                    1.27%     2 S              -9.897  2.00     6 C
                                    1.27%     2 S              -9.897  2.00     8 C
                                    1.24%     1 P:x            -0.665  0.67    10 C
                                    1.24%     1 P:x            -0.665  0.67     3 C
                                    1.03%     2 S              -9.897  2.00     4 C
                                    1.03%     2 S              -9.897  2.00     1 C
     -10.355  2.00    21 A         10.52%     1 P:y            -0.665  0.67     8 C
                                   10.52%     1 P:y            -0.665  0.67     6 C
                                    4.72%     1 S              -3.310  1.00    19 H
                                    4.72%     1 S              -3.310  1.00    16 H
                                    4.70%     1 P:y            -0.665  0.67     9 C
                                    4.70%     1 P:y            -0.665  0.67     7 C
                                    4.41%     1 P:x            -0.665  0.67     1 C
                                    4.41%     1 P:x            -0.665  0.67     4 C
                                    4.31%     1 S              -3.310  1.00    17 H
                                    4.31%     1 S              -3.310  1.00    15 H
                                    4.28%     1 P:x            -0.665  0.67     7 C
                                    4.28%     1 P:x            -0.665  0.67     9 C
                                    4.02%     1 P:x            -0.665  0.67     3 C
                                    4.02%     1 P:x            -0.665  0.67    10 C
                                    2.67%     1 P:y            -0.665  0.67     5 C
                                    2.67%     1 P:y            -0.665  0.67     2 C
                                    2.18%     1 S              -3.310  1.00    12 H
                                    2.18%     1 S              -3.310  1.00    20 H
                                    1.83%     2 S              -9.897  2.00     2 C
                                    1.83%     2 S              -9.897  2.00     5 C
                                    1.44%     1 P:y            -0.665  0.67     3 C
                                    1.44%     1 P:y            -0.665  0.67    10 C
                                    1.01%     1 S              -3.310  1.00    18 H
                                    1.01%     1 S              -3.310  1.00    14 H
      -9.704  2.00    22 A          8.00%     1 S              -3.310  1.00    13 H
                                    8.00%     1 S              -3.310  1.00    11 H
                                    7.13%     1 P:x            -0.665  0.67     5 C
                                    7.13%     1 P:x            -0.665  0.67     2 C
                                    7.02%     1 S              -3.310  1.00    12 H
                                    7.02%     1 S              -3.310  1.00    20 H
                                    5.34%     1 P:y            -0.665  0.67     3 C
                                    5.34%     1 P:y            -0.665  0.67    10 C
                                    4.46%     1 P:x            -0.665  0.67     9 C
                                    4.46%     1 P:x            -0.665  0.67     7 C
                                    4.07%     2 S              -9.897  2.00     4 C
                                    4.07%     2 S              -9.897  2.00     1 C
                                    2.76%     1 P:x            -0.665  0.67    10 C
                                    2.76%     1 P:x            -0.665  0.67     3 C
                                    2.42%     1 S              -3.310  1.00    19 H
                                    2.42%     1 S              -3.310  1.00    16 H
                                    2.24%     1 P:x            -0.665  0.67     8 C
                                    2.24%     1 P:x            -0.665  0.67     6 C
                                    2.05%     2 S              -9.897  2.00    10 C
                                    2.05%     2 S              -9.897  2.00     3 C
                                    1.66%     2 S              -9.897  2.00     5 C
                                    1.66%     2 S              -9.897  2.00     2 C
      -9.291  2.00    23 A         10.30%     1 P:y            -0.665  0.67     7 C
                                   10.30%     1 P:y            -0.665  0.67     9 C
                                   10.02%     1 P:y            -0.665  0.67     1 C
                                   10.02%     1 P:y            -0.665  0.67     4 C
                                    9.61%     1 P:y            -0.665  0.67     5 C
                                    9.61%     1 P:y            -0.665  0.67     2 C
                                    7.12%     1 S              -3.310  1.00    14 H
                                    7.12%     1 S              -3.310  1.00    18 H
                                    5.78%     1 P:x            -0.665  0.67     8 C
                                    5.78%     1 P:x            -0.665  0.67     6 C
                                    2.27%     1 P:x            -0.665  0.67    10 C
                                    2.27%     1 P:x            -0.665  0.67     3 C
                                    2.19%     1 S              -3.310  1.00    11 H
                                    2.19%     1 S              -3.310  1.00    13 H
      -9.271  2.00    24 A         16.23%     1 P:x            -0.665  0.67     7 C
                                   16.23%     1 P:x            -0.665  0.67     9 C
                                   10.29%     1 S              -3.310  1.00    19 H
                                   10.29%     1 S              -3.310  1.00    16 H
                                    6.89%     1 P:y            -0.665  0.67     6 C
                                    6.89%     1 P:y            -0.665  0.67     8 C
                                    3.56%     1 P:x            -0.665  0.67     6 C
                                    3.56%     1 P:x            -0.665  0.67     8 C
                                    3.17%     1 P:x            -0.665  0.67     5 C
                                    3.17%     1 P:x            -0.665  0.67     2 C
                                    3.02%     1 S              -3.310  1.00    15 H
                                    3.02%     1 S              -3.310  1.00    17 H
                                    1.92%     1 P:y            -0.665  0.67     9 C
                                    1.92%     1 P:y            -0.665  0.67     7 C
                                    1.90%     1 S              -3.310  1.00    13 H
                                    1.90%     1 S              -3.310  1.00    11 H
      -8.726  2.00    25 A         17.04%     1 P:y            -0.665  0.67    10 C
                                   17.04%     1 P:y            -0.665  0.67     3 C
                                   11.09%     1 P:x            -0.665  0.67     2 C
                                   11.09%     1 P:x            -0.665  0.67     5 C
                                    9.03%     1 S              -3.310  1.00    20 H
                                    9.03%     1 S              -3.310  1.00    12 H
                                    6.64%     1 S              -3.310  1.00    11 H
                                    6.64%     1 S              -3.310  1.00    13 H
                                    1.71%     1 P:y            -0.665  0.67     2 C
                                    1.71%     1 P:y            -0.665  0.67     5 C
                                    1.33%     1 P:x            -0.665  0.67     4 C
                                    1.33%     1 P:x            -0.665  0.67     1 C
      -8.105  2.00    26 A         10.05%     1 P:x            -0.665  0.67     9 C
                                   10.05%     1 P:x            -0.665  0.67     7 C
                                    8.39%     1 P:x            -0.665  0.67    10 C
                                    8.39%     1 P:x            -0.665  0.67     3 C
                                    7.66%     1 P:x            -0.665  0.67     8 C
                                    7.66%     1 P:x            -0.665  0.67     6 C
                                    7.08%     1 P:x            -0.665  0.67     4 C
                                    7.08%     1 P:x            -0.665  0.67     1 C
                                    3.61%     1 P:x            -0.665  0.67     5 C
                                    3.61%     1 P:x            -0.665  0.67     2 C
                                    3.36%     1 S              -3.310  1.00    16 H
                                    3.36%     1 S              -3.310  1.00    19 H
                                    2.61%     1 S              -3.310  1.00    17 H
                                    2.61%     1 S              -3.310  1.00    15 H
                                    2.42%     1 P:y            -0.665  0.67     5 C
                                    2.42%     1 P:y            -0.665  0.67     2 C
                                    2.09%     1 P:y            -0.665  0.67     8 C
                                    2.09%     1 P:y            -0.665  0.67     6 C
                                    1.41%     1 P:y            -0.665  0.67     4 C
                                    1.41%     1 P:y            -0.665  0.67     1 C
      -8.088  2.00    27 A         12.66%     1 P:y            -0.665  0.67     7 C
                                   12.66%     1 P:y            -0.665  0.67     9 C
                                    9.46%     1 S              -3.310  1.00    14 H
                                    9.46%     1 S              -3.310  1.00    18 H
                                    5.25%     1 S              -3.310  1.00    15 H
                                    5.25%     1 S              -3.310  1.00    17 H
                                    4.14%     1 P:y            -0.665  0.67     6 C
                                    4.14%     1 P:y            -0.665  0.67     8 C
                                    3.66%     1 P:y            -0.665  0.67    10 C
                                    3.66%     1 P:y            -0.665  0.67     3 C
                                    3.11%     1 P:x            -0.665  0.67     6 C
                                    3.11%     1 P:x            -0.665  0.67     8 C
                                    2.98%     1 S              -3.310  1.00    12 H
                                    2.98%     1 S              -3.310  1.00    20 H
                                    2.49%     1 S              -3.310  1.00    19 H
                                    2.49%     1 S              -3.310  1.00    16 H
                                    1.57%     1 P:x            -0.665  0.67     2 C
                                    1.57%     1 P:x            -0.665  0.67     5 C
                                    1.37%     1 P:y            -0.665  0.67     2 C
                                    1.37%     1 P:y            -0.665  0.67     5 C
      -7.368  2.00    28 A         17.36%     1 P:z            -0.665  0.67     1 C
                                   17.36%     1 P:z            -0.665  0.67     4 C
                                   13.31%     1 P:z            -0.665  0.67    10 C
                                   13.31%     1 P:z            -0.665  0.67     3 C
                                   13.27%     1 P:z            -0.665  0.67     5 C
                                   13.27%     1 P:z            -0.665  0.67     2 C
                                    4.81%     1 P:z            -0.665  0.67     8 C
                                    4.81%     1 P:z            -0.665  0.67     6 C
                                    1.25%     1 P:z            -0.665  0.67     7 C
                                    1.25%     1 P:z            -0.665  0.67     9 C
      -7.201  2.00    29 A          9.06%     1 P:y            -0.665  0.67     8 C
                                    9.06%     1 P:y            -0.665  0.67     6 C
                                    8.02%     1 S              -3.310  1.00    17 H
                                    8.02%     1 S              -3.310  1.00    15 H
                                    7.10%     1 P:y            -0.665  0.67     9 C
                                    7.10%     1 P:y            -0.665  0.67     7 C
                                    6.11%     1 S              -3.310  1.00    18 H
                                    6.11%     1 S              -3.310  1.00    14 H
                                    5.08%     1 S              -3.310  1.00    19 H
                                    5.08%     1 S              -3.310  1.00    16 H
                                    4.95%     1 P:x            -0.665  0.67     1 C
                                    4.95%     1 P:x            -0.665  0.67     4 C
                                    3.57%     1 P:y            -0.665  0.67     4 C
                                    3.57%     1 P:y            -0.665  0.67     1 C
                                    2.62%     1 P:y            -0.665  0.67     5 C
                                    2.62%     1 P:y            -0.665  0.67     2 C
                                    1.00%     1 P:x            -0.665  0.67     8 C
                                    1.00%     1 P:x            -0.665  0.67     6 C
      -6.719  2.00    30 A         10.90%     1 P:x            -0.665  0.67     3 C
                                   10.90%     1 P:x            -0.665  0.67    10 C
                                   10.23%     1 P:x            -0.665  0.67     4 C
                                   10.23%     1 P:x            -0.665  0.67     1 C
                                    7.35%     1 P:x            -0.665  0.67     2 C
                                    7.35%     1 P:x            -0.665  0.67     5 C
                                    6.25%     1 P:x            -0.665  0.67     6 C
                                    6.25%     1 P:x            -0.665  0.67     8 C
                                    5.40%     1 S              -3.310  1.00    11 H
                                    5.40%     1 S              -3.310  1.00    13 H
                                    2.68%     1 P:x            -0.665  0.67     7 C
                                    2.68%     1 P:x            -0.665  0.67     9 C
                                    2.57%     1 P:y            -0.665  0.67     6 C
                                    2.57%     1 P:y            -0.665  0.67     8 C
                                    2.40%     1 S              -3.310  1.00    16 H
                                    2.40%     1 S              -3.310  1.00    19 H
      -6.584  2.00    31 A         11.47%     1 P:y            -0.665  0.67     1 C
                                   11.47%     1 P:y            -0.665  0.67     4 C
                                   10.44%     1 P:y            -0.665  0.67     2 C
                                   10.44%     1 P:y            -0.665  0.67     5 C
                                    7.57%     1 S              -3.310  1.00    12 H
                                    7.57%     1 S              -3.310  1.00    20 H
                                    6.41%     1 P:y            -0.665  0.67     3 C
                                    6.41%     1 P:y            -0.665  0.67    10 C
                                    3.59%     1 S              -3.310  1.00    11 H
                                    3.59%     1 S              -3.310  1.00    13 H
                                    3.39%     1 S              -3.310  1.00    17 H
                                    3.39%     1 S              -3.310  1.00    15 H
                                    2.74%     1 P:y            -0.665  0.67     8 C
                                    2.74%     1 P:y            -0.665  0.67     6 C
                                    1.46%     1 P:y            -0.665  0.67     9 C
                                    1.46%     1 P:y            -0.665  0.67     7 C
                                    1.20%     1 S              -3.310  1.00    18 H
                                    1.20%     1 S              -3.310  1.00    14 H
      -5.933  2.00    32 A         18.82%     1 P:z            -0.665  0.67     6 C
                                   18.82%     1 P:z            -0.665  0.67     8 C
                                   17.27%     1 P:z            -0.665  0.67     4 C
                                   17.27%     1 P:z            -0.665  0.67     1 C
                                    8.99%     1 P:z            -0.665  0.67     7 C
                                    8.99%     1 P:z            -0.665  0.67     9 C
                                    2.53%     1 P:z            -0.665  0.67     2 C
                                    2.53%     1 P:z            -0.665  0.67     5 C
                                    2.39%     1 P:z            -0.665  0.67    10 C
                                    2.39%     1 P:z            -0.665  0.67     3 C
      -4.654  2.00    33 A         21.00%     1 P:z            -0.665  0.67     7 C
                                   21.00%     1 P:z            -0.665  0.67     9 C
                                   20.78%     1 P:z            -0.665  0.67     8 C
                                   20.78%     1 P:z            -0.665  0.67     6 C
                                    4.19%     1 P:z            -0.665  0.67     3 C
                                    4.19%     1 P:z            -0.665  0.67    10 C
                                    4.03%     1 P:z            -0.665  0.67     5 C
                                    4.03%     1 P:z            -0.665  0.67     2 C
      -4.338  2.00    34 A         25.44%     1 P:z            -0.665  0.67     3 C
                                   25.44%     1 P:z            -0.665  0.67    10 C
                                   24.54%     1 P:z            -0.665  0.67     2 C
                                   24.54%     1 P:z            -0.665  0.67     5 C
      -3.324  2.00    35 A         18.97%     1 P:z            -0.665  0.67     9 C
                                   18.97%     1 P:z            -0.665  0.67     7 C
                                   15.06%     1 P:z            -0.665  0.67     4 C
                                   15.06%     1 P:z            -0.665  0.67     1 C
                                    5.68%     1 P:z            -0.665  0.67     2 C
                                    5.68%     1 P:z            -0.665  0.67     5 C
                                    5.56%     1 P:z            -0.665  0.67     8 C
                                    5.56%     1 P:z            -0.665  0.67     6 C
                                    4.74%     1 P:z            -0.665  0.67    10 C
                                    4.74%     1 P:z            -0.665  0.67     3 C
       0.150  0.00    36 A         18.39%     1 P:z            -0.665  0.67     7 C
                                   18.39%     1 P:z            -0.665  0.67     9 C
                                   15.49%     1 P:z            -0.665  0.67     1 C
                                   15.49%     1 P:z            -0.665  0.67     4 C
                                    6.32%     1 P:z            -0.665  0.67     5 C
                                    6.32%     1 P:z            -0.665  0.67     2 C
                                    5.48%     1 P:z            -0.665  0.67     6 C
                                    5.48%     1 P:z            -0.665  0.67     8 C
                                    4.32%     1 P:z            -0.665  0.67     3 C
                                    4.32%     1 P:z            -0.665  0.67    10 C
       1.420  0.00    37 A         26.30%     1 P:z            -0.665  0.67    10 C
                                   26.30%     1 P:z            -0.665  0.67     3 C
                                   23.59%     1 P:z            -0.665  0.67     5 C
                                   23.59%     1 P:z            -0.665  0.67     2 C
       1.817  0.00    38 A         20.53%     1 P:z            -0.665  0.67     9 C
                                   20.53%     1 P:z            -0.665  0.67     7 C
                                   20.45%     1 P:z            -0.665  0.67     6 C
                                   20.45%     1 P:z            -0.665  0.67     8 C
                                    4.69%     1 P:z            -0.665  0.67     3 C
                                    4.69%     1 P:z            -0.665  0.67    10 C
                                    4.30%     1 P:z            -0.665  0.67     2 C
                                    4.30%     1 P:z            -0.665  0.67     5 C
       3.570  0.00    39 A         18.93%     1 P:z            -0.665  0.67     8 C
                                   18.93%     1 P:z            -0.665  0.67     6 C
                                   17.05%     1 P:z            -0.665  0.67     1 C
                                   17.05%     1 P:z            -0.665  0.67     4 C
                                    9.36%     1 P:z            -0.665  0.67     9 C
                                    9.36%     1 P:z            -0.665  0.67     7 C
                                    2.78%     1 P:z            -0.665  0.67     2 C
                                    2.78%     1 P:z            -0.665  0.67     5 C
                                    1.88%     1 P:z            -0.665  0.67    10 C
                                    1.88%     1 P:z            -0.665  0.67     3 C



 ===============================================================================
 Electrostatic potential at the Nuclei due to valence electrons and other nuclei
 ===============================================================================
  
         Atom                  Potential
         ----                  ---------
     1)   C                  14.72335665
     2)   C                  14.73681632
     3)   C                  14.73760917
     4)   C                  14.72335663
     5)   C                  14.73681631
     6)   H                   1.14701155
     7)   H                   1.14803653
     8)   H                   1.14701155
     9)   C                  14.73605318
    10)   C                  14.75123447
    11)   H                   1.14957253
    12)   H                   1.15326990
    13)   H                   1.14887778
    14)   C                  14.73605322
    15)   H                   1.15326992
    16)   C                  14.75123441
    17)   H                   1.14957252
    18)   H                   1.14887777
    19)   C                  14.73760920
    20)   H                   1.14803655
 
 
 ========================
 No memory problems found
 ========================
 
 Maximum number of active allocate calls:         897
 
 *******************************************************************************

                             A D F   E X I T
 NORMAL TERMINATION



 =================
 Timing Statistics
 =================
  
 Total Used :                     CPU=       51.62      System=        0.22     Elapsed=       51.96

 Calls  Section                     ( Mean, Percentage )
 ---------------------------------------------------------------------------------------------------
     3  ><      ................      0.00    0.00             0.00    0.45             0.00    0.00
     1  INIT    ................      0.00    0.01             0.01    2.69             0.02    0.04
     1  GEOMET  ................      0.02    0.04             0.03   13.45             0.07    0.13
     1  FRAGM   ................      0.01    0.02             0.02    7.62             0.03    0.07
     1  INPUTA  ................      0.00    0.00             0.00    0.00             0.00    0.00
     1  ATDEN   ................      0.00    0.00             0.00    0.00             0.00    0.01
     1  MAINSY  ................      0.01    0.02             0.02    8.52             0.04    0.08
     1  SYMFIT  ................      0.01    0.03             0.00    0.45             0.01    0.03
     1  CORORT  ................      0.00    0.00             0.00    0.00             0.00    0.00
     1  SYMORB  ................      0.00    0.00             0.00    0.45             0.00    0.01
     1  FITINT  ................      1.22    2.36             0.02   10.76             1.25    2.41
     1  CLSMAT  ................      0.00    0.01             0.00    0.45             0.00    0.01
     1  ORTHON  ................      0.01    0.01             0.00    0.45             0.01    0.01
     1  GENPT   ................      2.32    4.50             0.01    3.59             2.33    4.49
     1  PTBAS   ................      0.30    0.59             0.00    0.90             0.31    0.59
    11  FOCKY   ................      3.17   67.45             0.00   24.66             3.17   67.16
    11  FOCKTR  ................      0.00    0.01             0.00    1.79             0.00    0.01
    11  FOCKNM  ................      0.00    0.00             0.00    0.00             0.00    0.00
    11  SDIIS   ................      0.00    0.01             0.00    1.79             0.00    0.06
    11  EMERGE  ................      0.00    0.10             0.00    1.79             0.01    0.11
     1  COREPS  ................      3.17    6.15             0.01    2.69             3.18    6.13
     1  TOTEN   ................      9.54   18.49             0.03   13.45             9.58   18.43
     1  POPAN   ................      0.00    0.00             0.00    0.90             0.00    0.01
     1  DEBYE   ................      0.01    0.02             0.00    0.00             0.01    0.02
     1  INPUTE  ................      0.00    0.00             0.00    0.00             0.00    0.00
     1  SYMORE  ................      0.00    0.00             0.00    0.00             0.00    0.00
     1  METS    ................      0.00    0.00             0.00    0.45             0.00    0.00
     1  CETS    ................      0.00    0.00             0.00    0.00             0.00    0.00
     1  ELNRGY  ................      0.06    0.12             0.00    0.00             0.06    0.12
     1  POPUL   ................      0.00    0.01             0.00    1.35             0.01    0.03
     1  QMPOT   ................      0.00    0.00             0.00    0.00             0.00    0.00
     1  EXIT PROCEDURE .........      0.02    0.04             0.00    1.35             0.03    0.06


 Currently Open Files (EXIT00)
 ====================

 Unit    Access Format  Status   Type       Ident (file)
 -------------------------------------------------------
   3      SEQ    FORM   TRANSP  NORMAL      LOGFILE
                                          ( logfile )


 Buffered I/O statistics
 =======================
 Memory available:                     67108864
 Number of records fitting in memory:     16131
 Input :   1.9% of                        62707  *4k bytes
 Output:   3.8% of                        36269  *4k bytes
 Records from serial files evicted:           0
                    others evicted:           0
 Hash table lookups:     270302 with         48 conflicts (  0.02%)

 ***************************************************************************************************
 (LOGFILE)
 <Feb19-2014> <06:13:39>  ADF 2013.01  RunTime: Feb19-2014 06:13:39  Nodes: 1  Procs: 1
 <Feb19-2014> <06:13:39>  Hydrogen (SZ)
 <Feb19-2014> <06:13:39>  RunType   : CREATE
 <Feb19-2014> <06:13:39>  Net Charge: 0 (Nuclei minus Electrons)
 <Feb19-2014> <06:13:39>  Symmetry  : ATOM
  Coordinates
    Atom         X           Y           Z   (Angstrom)
    1.H         0.000000    0.000000    0.000000
 <Feb19-2014> <06:13:39>  >>>> CORORT
 <Feb19-2014> <06:13:39>  >>>> FITINT
 <Feb19-2014> <06:13:39>  >>>> CLSMAT
 <Feb19-2014> <06:13:39>  >>>> ORTHON
 <Feb19-2014> <06:13:39>  >>>> GENPT
 <Feb19-2014> <06:13:39>  Acc.Num.Int.=  10.000
 <Feb19-2014> <06:13:39>  Block Length=  34
 <Feb19-2014> <06:13:39>  >>>> PTBAS
 <Feb19-2014> <06:13:39>  >>>> CYCLE
 <Feb19-2014> <06:13:39>    1
 <Feb19-2014> <06:13:39>    2  ErrMat   0.00000000  MaxEl  0.00000000
 <Feb19-2014> <06:13:39>  SCF converged
 <Feb19-2014> <06:13:39>    3  ErrMat   0.00000000  MaxEl  0.00000000
 <Feb19-2014> <06:13:39>   Solutions with partially occupied orbitals may not be
 <Feb19-2014> <06:13:39>   lowest in energy. You might consider lowering the
 <Feb19-2014> <06:13:39>   symmetry in the input and explicitly specifying integer
 <Feb19-2014> <06:13:39>   occupations. In that case always check that you obtain
 <Feb19-2014> <06:13:39>   an aufbau solution.
 <Feb19-2014> <06:13:39>  >>>> POPAN
 <Feb19-2014> <06:13:39>  >>>> DEBYE
 <Feb19-2014> <06:13:39>  NORMAL TERMINATION
 <Feb19-2014> <06:13:39>  END
 <Feb19-2014> <06:13:42>  ADF 2013.01  RunTime: Feb19-2014 06:13:42  Nodes: 1  Procs: 1
 <Feb19-2014> <06:13:42>  Carbon (SZ)
 <Feb19-2014> <06:13:42>  RunType   : CREATE
 <Feb19-2014> <06:13:42>  Net Charge: 0 (Nuclei minus Electrons)
 <Feb19-2014> <06:13:42>  Symmetry  : ATOM
  Coordinates
    Atom         X           Y           Z   (Angstrom)
    1.C         0.000000    0.000000    0.000000
 <Feb19-2014> <06:13:42>  >>>> CORORT
 <Feb19-2014> <06:13:42>  >>>> FITINT
 <Feb19-2014> <06:13:42>  >>>> CLSMAT
 <Feb19-2014> <06:13:42>  >>>> ORTHON
 <Feb19-2014> <06:13:42>  >>>> GENPT
 <Feb19-2014> <06:13:42>  Acc.Num.Int.=  10.000
 <Feb19-2014> <06:13:42>  Block Length=  48
 <Feb19-2014> <06:13:42>  >>>> PTBAS
 <Feb19-2014> <06:13:42>  >>>> CYCLE
 <Feb19-2014> <06:13:42>    1
 <Feb19-2014> <06:13:42>    2  ErrMat   0.00000000  MaxEl  0.00000000
 <Feb19-2014> <06:13:42>  SCF converged
 <Feb19-2014> <06:13:42>    3  ErrMat   0.00000000  MaxEl  0.00000000
 <Feb19-2014> <06:13:42>   Solutions with partially occupied orbitals may not be
 <Feb19-2014> <06:13:42>   lowest in energy. You might consider lowering the
 <Feb19-2014> <06:13:42>   symmetry in the input and explicitly specifying integer
 <Feb19-2014> <06:13:42>   occupations. In that case always check that you obtain
 <Feb19-2014> <06:13:42>   an aufbau solution.
 <Feb19-2014> <06:13:42>  >>>> POPAN
 <Feb19-2014> <06:13:42>  >>>> DEBYE
 <Feb19-2014> <06:13:42>  NORMAL TERMINATION
 <Feb19-2014> <06:13:42>  END
 <Feb19-2014> <06:13:42>  ADF 2013.01  RunTime: Feb19-2014 06:13:42  Nodes: 1  Procs: 1
 <Feb19-2014> <06:13:42>  1,4-divinyl-benzene, SZ, BLYP, nosym
 <Feb19-2014> <06:13:42>  RunType   : SINGLE POINT
 <Feb19-2014> <06:13:42>  Net Charge: 0 (Nuclei minus Electrons)
 <Feb19-2014> <06:13:42>  Symmetry  : NOSYM
 <Feb19-2014> <06:13:42>  >>>> FRAGM
  Coordinates
    Atom         X           Y           Z   (Angstrom)
    1.C        -1.275568    0.692949    0.000000
    2.C        -1.211011   -0.742036    0.000000
    3.C         0.032360   -1.415271    0.000000
    4.C         1.275568   -0.692949    0.000000
    5.C         1.211011    0.742036    0.000000
    6.H        -2.143529   -1.330976    0.000000
    7.H         0.053320   -2.519080    0.000000
    8.H         2.143529    1.330976    0.000000
    9.C         2.571440   -1.457016    0.000000
   10.C         3.824633   -0.930233    0.000000
   11.H         4.012223    0.154429    0.000000
   12.H         2.455501   -2.556634    0.000000
   13.H         4.714807   -1.577980    0.000000
   14.C        -2.571440    1.457016    0.000000
   15.H        -2.455501    2.556634    0.000000
   16.C        -3.824633    0.930233    0.000000
   17.H        -4.012223   -0.154429    0.000000
   18.H        -4.714807    1.577980    0.000000
   19.C        -0.032360    1.415271    0.000000
   20.H        -0.053320    2.519080    0.000000
 <Feb19-2014> <06:13:42>  >>>> CORORT
 <Feb19-2014> <06:13:42>  >>>> FITINT
 <Feb19-2014> <06:13:43>  >>>> CLSMAT
 <Feb19-2014> <06:13:43>  >>>> ORTHON
 <Feb19-2014> <06:13:43>  >>>> GENPT
 <Feb19-2014> <06:13:45>  Block Length= 128
 <Feb19-2014> <06:13:46>  >>>> PTBAS
 <Feb19-2014> <06:13:46>  >>>> CYCLE
 <Feb19-2014> <06:13:47>    1
 <Feb19-2014> <06:13:51>    2  ErrMat   0.12983006  MaxEl -0.03414701
 <Feb19-2014> <06:13:54>    3  ErrMat   0.07288595  MaxEl -0.01526727
 <Feb19-2014> <06:13:57>    4  ErrMat   0.05850847  MaxEl -0.02648174
 <Feb19-2014> <06:14:01>    5  ErrMat   0.02965739  MaxEl  0.00641847
 <Feb19-2014> <06:14:04>    6  ErrMat   0.00376638  MaxEl  0.00087118
 <Feb19-2014> <06:14:07>    7  ErrMat   0.00026755  MaxEl  0.00008282
 <Feb19-2014> <06:14:11>    8  ErrMat   0.00010556  MaxEl  0.00003600
 <Feb19-2014> <06:14:14>    9  ErrMat   0.00002920  MaxEl -0.00000848
 <Feb19-2014> <06:14:18>   10  ErrMat   0.00000205  MaxEl  0.00000058
 <Feb19-2014> <06:14:18>  SCF converged
 <Feb19-2014> <06:14:21>   11  ErrMat   0.00000065  MaxEl  0.00000023
 <Feb19-2014> <06:14:24>  >>>> TOTEN
 <Feb19-2014> <06:14:34>  >>>> POPAN
 <Feb19-2014> <06:14:34>  >>>> DEBYE
 <Feb19-2014> <06:14:34>  >>>> AMETS
 <Feb19-2014> <06:14:34>   Bond Energy          -5.16285105 a.u.
 <Feb19-2014> <06:14:34>   Bond Energy        -140.48832516 eV
 <Feb19-2014> <06:14:34>   Bond Energy       -3239.74       kcal/mol
 <Feb19-2014> <06:14:34>  >>>> POPUL
 <Feb19-2014> <06:14:34>  NORMAL TERMINATION
 <Feb19-2014> <06:14:34>  END