************************************************************************
     *************** Dalton - An Electronic Structure Program ***************
     ************************************************************************

    This is output from DALTON 2015.1
   ----------------------------------------------------------------------------
    NOTE:
     
    Dalton is an experimental code for the evaluation of molecular
    properties using (MC)SCF, DFT, CI, and CC wave functions.
    The authors accept no responsibility for the performance of
    the code or for the correctness of the results.
     
    The code (in whole or part) is provided under a licence and
    is not to be reproduced for further distribution without
    the written permission of the authors or their representatives.
     
    See the home page "http://daltonprogram.org" for further information.
     
    If results obtained with this code are published,
    the appropriate citations would be both of:
     
       K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
       L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
       J. Cukras, P. Dahle, E. K. Dalskov, U. Ekstroem,
       T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
       L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
       C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
       H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
       M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
       P. Joergensen, M. Kaminski, J. Kauczor, S. Kirpekar,
       T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
       J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
       O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
       C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
       J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
       T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
       T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
       A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
       B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
       K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
       E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
       O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
       and H. Agren,
       "The Dalton quantum chemistry program system",
       WIREs Comput. Mol. Sci. 2013. (doi: 10.1002/wcms.1172)
    
    and
    
       Dalton, a Molecular Electronic Structure Program,
       Release Dalton2015.1 (2015), see http://daltonprogram.org
   ----------------------------------------------------------------------------

    Authors in alphabetical order (major contribution(s) in parenthesis):

  Kestutis Aidas,           Vilnius University,           Lithuania   (QM/MM)
  Celestino Angeli,         University of Ferrara,        Italy       (NEVPT2)
  Keld L. Bak,              UNI-C,                        Denmark     (AOSOPPA, non-adiabatic coupling, magnetic properties)
  Vebjoern Bakken,          University of Oslo,           Norway      (DALTON; geometry optimizer, symmetry detection)
  Radovan Bast,             KTH Stockholm,                Sweden      (DALTON installation and execution frameworks)
  Pablo Baudin,             University of Valencia,       Spain       (Cholesky excitation energies)
  Linus Boman,              NTNU,                         Norway      (Cholesky decomposition and subsystems)
  Ove Christiansen,         Aarhus University,            Denmark     (CC module)
  Renzo Cimiraglia,         University of Ferrara,        Italy       (NEVPT2)
  Sonia Coriani,            University of Trieste,        Italy       (CC module, MCD in RESPONS)
  Janusz Cukras,            University of Trieste,        Italy       (MChD in RESPONS)
  Paal Dahle,               University of Oslo,           Norway      (Parallelization)
  Erik K. Dalskov,          UNI-C,                        Denmark     (SOPPA)
  Thomas Enevoldsen,        Univ. of Southern Denmark,    Denmark     (SOPPA)
  Janus J. Eriksen,         Aarhus University,            Denmark     (Polarizable embedding model, TDA)
  Berta Fernandez,          U. of Santiago de Compostela, Spain       (doublet spin, ESR in RESPONS)
  Lara Ferrighi,            Aarhus University,            Denmark     (PCM Cubic response)
  Heike Fliegl,             University of Oslo,           Norway      (CCSD(R12))
  Luca Frediani,            UiT The Arctic U. of Norway,  Norway      (PCM)
  Bin Gao,                  UiT The Arctic U. of Norway,  Norway      (Gen1Int library)
  Christof Haettig,         Ruhr-University Bochum,       Germany     (CC module)
  Kasper Hald,              Aarhus University,            Denmark     (CC module)
  Asger Halkier,            Aarhus University,            Denmark     (CC module)
  Erik D. Hedegaard,        Univ. of Southern Denmark,    Denmark     (Polarizable embedding model, QM/MM)
  Hanne Heiberg,            University of Oslo,           Norway      (geometry analysis, selected one-electron integrals)
  Trygve Helgaker,          University of Oslo,           Norway      (DALTON; ABACUS, ERI, DFT modules, London, and much more)
  Alf Christian Hennum,     University of Oslo,           Norway      (Parity violation)
  Hinne Hettema,            University of Auckland,       New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
  Eirik Hjertenaes,         NTNU,                         Norway      (Cholesky decomposition)
  Maria Francesca Iozzi,    University of Oslo,           Norway      (RPA)
  Brano Jansik              Technical Univ. of Ostrava    Czech Rep.  (DFT cubic response)
  Hans Joergen Aa. Jensen,  Univ. of Southern Denmark,    Denmark     (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
  Dan Jonsson,              UiT The Arctic U. of Norway,  Norway      (cubic response in RESPONS module)
  Poul Joergensen,          Aarhus University,            Denmark     (RESPONS, ABACUS, and CC modules)
  Maciej Kaminski,          University of Warsaw,         Poland      (CPPh in RESPONS)
  Joanna Kauczor,           Linkoeping University,        Sweden      (Complex polarization propagator (CPP) module)
  Sheela Kirpekar,          Univ. of Southern Denmark,    Denmark     (Mass-velocity & Darwin integrals)
  Wim Klopper,              KIT Karlsruhe,                Germany     (R12 code in CC, SIRIUS, and ABACUS modules)
  Stefan Knecht,            ETH Zurich,                   Switzerland (Parallel CI and MCSCF)
  Rika Kobayashi,           Australian National Univ.,    Australia   (DIIS in CC, London in MCSCF)
  Henrik Koch,              NTNU,                         Norway      (CC module, Cholesky decomposition)
  Jacob Kongsted,           Univ. of Southern Denmark,    Denmark     (Polarizable embedding model, QM/MM)
  Andrea Ligabue,           University of Modena,         Italy       (CTOCD, AOSOPPA)
  Nanna H. List             Univ. of Southern Denmark,    Denmark     (Polarizable embedding model)
  Ola B. Lutnaes,           University of Oslo,           Norway      (DFT Hessian)
  Juan I. Melo,             University of Buenos Aires,   Argentina   (LRESC, Relativistic Effects on NMR Shieldings)
  Kurt V. Mikkelsen,        University of Copenhagen,     Denmark     (MC-SCRF and QM/MM)
  Rolf H. Myhre,            NTNU,                         Norway      (Cholesky, subsystems and ECC2)
  Christian Neiss,          Univ. Erlangen-Nuernberg,     Germany     (CCSD(R12))
  Christian B. Nielsen,     University of Copenhagen,     Denmark     (QM/MM)
  Patrick Norman,           Linkoeping University,        Sweden      (Cubic response and complex response in RESPONS)
  Jeppe Olsen,              Aarhus University,            Denmark     (SIRIUS CI/density modules)
  Jogvan Magnus H. Olsen,   Univ. of Southern Denmark,    Denmark     (Polarizable embedding model, QM/MM)
  Anders Osted,             Copenhagen University,        Denmark     (QM/MM)
  Martin J. Packer,         University of Sheffield,      UK          (SOPPA)
  Filip Pawlowski,          Kazimierz Wielki University,  Poland      (CC3)
  Morten N. Pedersen,       Univ. of Southern Denmark,    Denmark     (Polarizable embedding model)
  Thomas B. Pedersen,       University of Oslo,           Norway      (Cholesky decomposition)
  Patricio F. Provasi,      University of Northeastern,   Argentina   (Analysis of coupling constants in localized orbitals)
  Zilvinas Rinkevicius,     KTH Stockholm,                Sweden      (open-shell DFT, ESR)
  Elias Rudberg,            KTH Stockholm,                Sweden      (DFT grid and basis info)
  Torgeir A. Ruden,         University of Oslo,           Norway      (Numerical derivatives in ABACUS)
  Kenneth Ruud,             UiT The Arctic U. of Norway,  Norway      (DALTON; ABACUS magnetic properties and much more)
  Pawel Salek,              KTH Stockholm,                Sweden      (DALTON; DFT code)
  Claire C. M. Samson       University of Karlsruhe       Germany     (Boys localization, r12 integrals in ERI)
  Alfredo Sanchez de Meras, University of Valencia,       Spain       (CC module, Cholesky decomposition)
  Trond Saue,               Paul Sabatier University,     France      (direct Fock matrix construction)
  Stephan P. A. Sauer,      University of Copenhagen,     Denmark     (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
  Bernd Schimmelpfennig,    Forschungszentrum Karlsruhe,  Germany     (AMFI module)
  Kristian Sneskov,         Aarhus University,            Denmark     (Polarizable embedding model, QM/MM)
  Arnfinn H. Steindal,      UiT The Arctic U. of Norway,  Norway      (parallel QM/MM, Polarizable embedding model)
  Casper Steinmann,         Univ. of Southern Denmark,    Denmark     (QFIT, Polarizable embedding model)
  K. O. Sylvester-Hvid,     University of Copenhagen,     Denmark     (MC-SCRF)
  Peter R. Taylor,          VLSCI/Univ. of Melbourne,     Australia   (Symmetry handling ABACUS, integral transformation)
  Andrew M. Teale,          University of Nottingham,     England     (DFT-AC, DFT-D)
  David P. Tew,             University of Bristol,        England     (CCSD(R12))
  Olav Vahtras,             KTH Stockholm,                Sweden      (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
  David J. Wilson,          La Trobe University,          Australia   (DFT Hessian and DFT magnetizabilities)
  Hans Agren,               KTH Stockholm,                Sweden      (SIRIUS module, RESPONS, MC-SCRF solvation model)
 --------------------------------------------------------------------------------

     Date and time (Linux)  : Sun Jan 13 23:29:10 2019
     Host name              : osmium                                  

 * Work memory size             :    64000000 =  488.28 megabytes.

 * Directories for basis set searches:
   1) /home/eric/development/cclib_berquist/data/DALTON/basicDALTON-2015
   2) /home/eric/data/opt/apps/dalton/2015-g6.5.0-slowmath/dalton/basis


Compilation information
-----------------------

 Who compiled             | eric
 Host                     | osmium
 System                   | Linux-4.20.0-arch1-1-ARCH
 CMake generator          | Unix Makefiles
 Processor                | x86_64
 64-bit integers          | OFF
 MPI                      | OFF
 Fortran compiler         | /usr/bin/gfortran-6
 Fortran compiler version | unknown
 Fortran flags            | -DVAR_GFORTRAN -ffloat-store -fcray-pointer -m64 -
                          | O3 -ffast-math -funroll-loops -ftree-vectorize
 C compiler               | /usr/bin/gcc-6
 C compiler version       | unknown
 C flags                  | -std=c99 -DRESTRICT=restrict -DFUNDERSCORE=1 -DHAV
                          | E_NO_LSEEK64 -ffloat-store -m64 -O3 -ffast-math -f
                          | unroll-loops -ftree-vectorize -Wno-unused
 C++ compiler             | /usr/bin/g++-6
 C++ compiler version     | unknown
 C++ flags                | -g -Wall -fno-rtti -fno-exceptions -march=native -
                          | O3 -ffast-math
 Static linking           | OFF
 Configuration time       | 2019-01-13 21:39:54.755995


   Content of the .dal input file
 ----------------------------------

BASIS                                             
STO-3G                                            
divinylbenzene                                    
Generated by Open Babel                           
AtomTypes=6 Angstrom                              
Charge=6.0 Atoms=6                                
C            -1.4152533224    0.2302217854    0.00
C             1.4152533224   -0.2302217854    0.00
C            -0.4951331558    1.3144608674    0.00
C             0.4951331558   -1.3144608674    0.00
C             0.8894090436    1.0909493743    0.00
C            -0.8894090436   -1.0909493743    0.00
Charge=1.0 Atoms=4                                
H            -0.8795511985    2.3437343748    0.00
H             0.8795511985   -2.3437343748    0.00
H             1.5779041557    1.9450061275    0.00
H            -1.5779041557   -1.9450061275    0.00
Charge=6.0 Atoms=2                                
C             2.8845844962   -0.5210893778    0.00
C            -2.8845844962    0.5210893778    0.00
Charge=1.0 Atoms=2                                
H             3.1403356810   -1.5919605685    0.00
H            -3.1403356810    1.5919605685    0.00
Charge=6.0 Atoms=2                                
C             3.8800428103    0.3822535424    0.00
C            -3.8800428103   -0.3822535424    0.00
Charge=1.0 Atoms=4                                
H             3.6946765858    1.4624389570    0.00
H            -3.6946765858   -1.4624389570    0.00
H             4.9316453546    0.0711049543    0.00
H            -4.9316453546   -0.0711049543    0.00
                                                  
**DALTON                                          
.RUN RESPONSE                                     
**WAVE FUNCTIONS                                  
.DFT                                              
 B3LYP                                            
**RESPONSE                                        
*LINEAR                                           
.SINGLE RESIDUE                                   
.DIPLEN                                           
.ROOTS                                            
 5 5 5 5                                          
.PRINT                                            
4                                                 
**END OF                                          


       *******************************************************************
       *********** Output from DALTON general input processing ***********
       *******************************************************************

 --------------------------------------------------------------------------------
   Overall default print level:    0
   Print level for DALTON.STAT:    1

    HERMIT 1- and 2-electron integral sections will be executed
    "Old" integral transformation used (limited to max 255 basis functions)
    Wave function sections will be executed (SIRIUS module)
    Dynamic molecular response properties section will be executed (RESPONSE module)
 --------------------------------------------------------------------------------


   ****************************************************************************
   *************** Output of molecule and basis set information ***************
   ****************************************************************************


    The two title cards from your ".mol" input:
    ------------------------------------------------------------------------
 1: divinylbenzene                                                          
 2: Generated by Open Babel                                                 
    ------------------------------------------------------------------------

  Coordinates are entered in Angstrom and converted to atomic units.
          - Conversion factor : 1 bohr = 0.52917721 A

  Atomic type no.    1
  --------------------
  Nuclear charge:   6.00000
  Number of symmetry independent centers:    6
  Number of basis sets to read;    2
  Basis set file used for this atomic type with Z =   6 :
     "/home/eric/data/opt/apps/dalton/2015-g6.5.0-slowmath/dalton/basis/STO-3G"

  Atomic type no.    2
  --------------------
  Nuclear charge:   1.00000
  Number of symmetry independent centers:    4
  Number of basis sets to read;    2
  Basis set file used for this atomic type with Z =   1 :
     "/home/eric/data/opt/apps/dalton/2015-g6.5.0-slowmath/dalton/basis/STO-3G"

  Atomic type no.    3
  --------------------
  Nuclear charge:   6.00000
  Number of symmetry independent centers:    2
  Number of basis sets to read;    2
  Basis set file used for this atomic type with Z =   6 :
     "/home/eric/data/opt/apps/dalton/2015-g6.5.0-slowmath/dalton/basis/STO-3G"

  Atomic type no.    4
  --------------------
  Nuclear charge:   1.00000
  Number of symmetry independent centers:    2
  Number of basis sets to read;    2
  Basis set file used for this atomic type with Z =   1 :
     "/home/eric/data/opt/apps/dalton/2015-g6.5.0-slowmath/dalton/basis/STO-3G"

  Atomic type no.    5
  --------------------
  Nuclear charge:   6.00000
  Number of symmetry independent centers:    2
  Number of basis sets to read;    2
  Basis set file used for this atomic type with Z =   6 :
     "/home/eric/data/opt/apps/dalton/2015-g6.5.0-slowmath/dalton/basis/STO-3G"

  Atomic type no.    6
  --------------------
  Nuclear charge:   1.00000
  Number of symmetry independent centers:    4
  Number of basis sets to read;    2
  Basis set file used for this atomic type with Z =   1 :
     "/home/eric/data/opt/apps/dalton/2015-g6.5.0-slowmath/dalton/basis/STO-3G"


                      SYMADD: Requested addition of symmetry
                      --------------------------------------

 Symmetry test threshold:  5.00E-06

@   The molecule is centered at center of mass and rotated
@   so principal axes of inertia are along coordinate axes.

 Symmetry class found: C(2h)          

 Symmetry Independent Centres             
 ----------------------------
       6 :      2.65435173     0.00000000     0.00000000  Isotope  1
       6 :     -1.33679823     2.29957212     0.00000000  Isotope  1
       6 :      1.34987787     2.34941252     0.00000000  Isotope  1
       6 :      2.84302643     4.75405952     0.00000000  Isotope  1
       6 :      1.90863933     7.11620100     0.00000000  Isotope  1
       1 :      4.73061964    -0.00581865     0.00000000  Isotope  1
       1 :     -2.38850486     4.08604068     0.00000000  Isotope  1
       1 :      4.90714746     4.49299343     0.00000000  Isotope  1
       1 :     -0.12506744     7.50794221     0.00000000  Isotope  1
       1 :      3.15939030     8.76861592     0.00000000  Isotope  1

 The following elements were found:   Z  XY    


                         SYMGRP: Point group information
                         -------------------------------

@    Full point group is: C(2h)          
@    Represented as:      C2h

@  * The irrep name for each symmetry:    1: Ag     2: Au     3: Bu     4: Bg 

   * The point group was generated by:

      Reflection in the xy-plane
      Rotation about the z-axis

   * Group multiplication table

        |  E   C2z   i   Oxy
   -----+--------------------
     E  |  E   C2z   i   Oxy
    C2z | C2z   E   Oxy   i 
     i  |  i   Oxy   E   C2z
    Oxy | Oxy   i   C2z   E 

   * Character table

        |  E   C2z   i   Oxy
   -----+--------------------
    Ag  |   1    1    1    1
    Au  |   1    1   -1   -1
    Bu  |   1   -1   -1    1
    Bg  |   1   -1    1   -1

   * Direct product table

        | Ag   Au   Bu   Bg 
   -----+--------------------
    Ag  | Ag   Au   Bu   Bg 
    Au  | Au   Ag   Bg   Bu 
    Bu  | Bu   Bg   Ag   Au 
    Bg  | Bg   Bu   Au   Ag 


                                 Isotopic Masses
                                 ---------------

                           C   _1     12.000000
                           C   _2     12.000000
                           C   _1     12.000000
                           C   _2     12.000000
                           C   _1     12.000000
                           C   _2     12.000000
                           H   _1      1.007825
                           H   _2      1.007825
                           H   _1      1.007825
                           H   _2      1.007825
                           C   _1     12.000000
                           C   _2     12.000000
                           H   _1      1.007825
                           H   _2      1.007825
                           C   _1     12.000000
                           C   _2     12.000000
                           H   _1      1.007825
                           H   _2      1.007825
                           H   _1      1.007825
                           H   _2      1.007825

                       Total mass:   130.078250 amu
                       Natural abundance:  89.395 %

 Center-of-mass coordinates (a.u.):    0.000000    0.000000    0.000000


  Atoms and basis sets
  --------------------

  Number of atom types :    6
  Total number of atoms:   20

  Basis set used is "STO-3G" from the basis set library.

  label    atoms   charge   prim   cont     basis
  ----------------------------------------------------------------------
  C           6    6.0000    15     5      [6s3p|2s1p]                                        
  H           4    1.0000     3     1      [3s|1s]                                            
  C           2    6.0000    15     5      [6s3p|2s1p]                                        
  H           2    1.0000     3     1      [3s|1s]                                            
  C           2    6.0000    15     5      [6s3p|2s1p]                                        
  H           4    1.0000     3     1      [3s|1s]                                            
  ----------------------------------------------------------------------
  total:     20   70.0000   180    60
  ----------------------------------------------------------------------

  Threshold for neglecting AO integrals:  1.00D-12


  Symmetry Coordinates
  --------------------

  Number of coordinates in each symmetry:    20   10   20   10

  Max    interatomic separation is    9.8643 Angstrom (   18.6409 Bohr)
  between atoms   20 and   19, "H   _2" and "H   _1".

  Min HX interatomic separation is    1.0960 Angstrom (    2.0711 Bohr)

  Min YX interatomic separation is    1.3442 Angstrom (    2.5402 Bohr)


  Bond distances (Angstrom):
  --------------------------

                  atom 1     atom 2       distance
                  ------     ------       --------
  bond distance:  C   _1     C   _1       1.422039
  bond distance:  C   _2     C   _2       1.422039
  bond distance:  C   _1     C   _1       1.421972
  bond distance:  C   _1     C   _2       1.402467
  bond distance:  C   _2     C   _2       1.421972
  bond distance:  C   _2     C   _1       1.402467
  bond distance:  H   _1     C   _1       1.098718
  bond distance:  H   _2     C   _2       1.098718
  bond distance:  H   _1     C   _1       1.097013
  bond distance:  H   _2     C   _2       1.097013
  bond distance:  C   _1     C   _1       1.497844
  bond distance:  C   _2     C   _2       1.497844
  bond distance:  H   _1     C   _1       1.100988
  bond distance:  H   _2     C   _2       1.100988
  bond distance:  C   _1     C   _1       1.344234
  bond distance:  C   _2     C   _2       1.344234
  bond distance:  H   _1     C   _1       1.095975
  bond distance:  H   _2     C   _2       1.095975
  bond distance:  H   _1     C   _1       1.096668
  bond distance:  H   _2     C   _2       1.096668


  Bond angles (degrees):
  ----------------------

                  atom 1     atom 2     atom 3         angle
                  ------     ------     ------         -----
  bond angle:     C   _1     C   _1     C   _1       117.978
  bond angle:     C   _1     C   _1     C   _1       119.122
  bond angle:     C   _1     C   _1     C   _1       122.901
  bond angle:     C   _2     C   _2     C   _2       117.978
  bond angle:     C   _2     C   _2     C   _2       119.122
  bond angle:     C   _2     C   _2     C   _2       122.901
  bond angle:     C   _1     C   _1     C   _2       121.149
  bond angle:     C   _1     C   _1     H   _1       119.201
  bond angle:     C   _2     C   _1     H   _1       119.650
  bond angle:     C   _2     C   _2     C   _1       121.149
  bond angle:     C   _2     C   _2     H   _2       119.201
  bond angle:     C   _1     C   _2     H   _2       119.650
  bond angle:     C   _1     C   _1     C   _2       120.874
  bond angle:     C   _1     C   _1     H   _1       119.423
  bond angle:     C   _2     C   _1     H   _1       119.704
  bond angle:     C   _2     C   _2     C   _1       120.874
  bond angle:     C   _2     C   _2     H   _2       119.423
  bond angle:     C   _1     C   _2     H   _2       119.704
  bond angle:     C   _1     C   _1     H   _1       114.630
  bond angle:     C   _1     C   _1     C   _1       126.580
  bond angle:     H   _1     C   _1     C   _1       118.791
  bond angle:     C   _2     C   _2     H   _2       114.630
  bond angle:     C   _2     C   _2     C   _2       126.580
  bond angle:     H   _2     C   _2     C   _2       118.791
  bond angle:     C   _1     C   _1     H   _1       122.485
  bond angle:     C   _1     C   _1     H   _1       121.295
  bond angle:     H   _1     C   _1     H   _1       116.220
  bond angle:     C   _2     C   _2     H   _2       122.485
  bond angle:     C   _2     C   _2     H   _2       121.295
  bond angle:     H   _2     C   _2     H   _2       116.220




 Principal moments of inertia (u*A**2) and principal axes
 --------------------------------------------------------

   IA     109.440483          0.348144    0.937441    0.000000
   IB     736.959951          0.937441   -0.348144    0.000000
   IC     846.400433          0.000000    0.000000    1.000000


 Rotational constants
 --------------------

@    The molecule is planar.

               A                   B                   C

           4617.8434            685.7618            597.0921 MHz
            0.154035            0.022875            0.019917 cm-1


@  Nuclear repulsion energy :  445.936979976608 Hartree


  Symmetry Orbitals
  -----------------

  Number of orbitals in each symmetry:          25    5   25    5


  Symmetry  Ag ( 1)

    1     C        1s         1 +    2
    2     C        1s         3 +    4
    3     C        2px        5 -    6
    4     C        2py        7 -    8
    5     C        1s        11 +   12
    6     C        1s        13 +   14
    7     C        2px       15 -   16
    8     C        2py       17 -   18
    9     C        1s        21 +   22
   10     C        1s        23 +   24
   11     C        2px       25 -   26
   12     C        2py       27 -   28
   13     H        1s        31 +   32
   14     H        1s        33 +   34
   15     C        1s        35 +   36
   16     C        1s        37 +   38
   17     C        2px       39 -   40
   18     C        2py       41 -   42
   19     H        1s        45 +   46
   20     C        1s        47 +   48
   21     C        1s        49 +   50
   22     C        2px       51 -   52
   23     C        2py       53 -   54
   24     H        1s        57 +   58
   25     H        1s        59 +   60


  Symmetry  Au ( 2)

   26     C        2pz        9 +   10
   27     C        2pz       19 +   20
   28     C        2pz       29 +   30
   29     C        2pz       43 +   44
   30     C        2pz       55 +   56


  Symmetry  Bu ( 3)

   31     C        1s         1 -    2
   32     C        1s         3 -    4
   33     C        2px        5 +    6
   34     C        2py        7 +    8
   35     C        1s        11 -   12
   36     C        1s        13 -   14
   37     C        2px       15 +   16
   38     C        2py       17 +   18
   39     C        1s        21 -   22
   40     C        1s        23 -   24
   41     C        2px       25 +   26
   42     C        2py       27 +   28
   43     H        1s        31 -   32
   44     H        1s        33 -   34
   45     C        1s        35 -   36
   46     C        1s        37 -   38
   47     C        2px       39 +   40
   48     C        2py       41 +   42
   49     H        1s        45 -   46
   50     C        1s        47 -   48
   51     C        1s        49 -   50
   52     C        2px       51 +   52
   53     C        2py       53 +   54
   54     H        1s        57 -   58
   55     H        1s        59 -   60


  Symmetry  Bg ( 4)

   56     C        2pz        9 -   10
   57     C        2pz       19 -   20
   58     C        2pz       29 -   30
   59     C        2pz       43 -   44
   60     C        2pz       55 -   56

  Symmetries of electric field:  Bu (3)  Bu (3)  Au (2)

  Symmetries of magnetic field:  Bg (4)  Bg (4)  Ag (1)


                     .---------------------------------------.
                     | Starting in Integral Section (HERMIT) |
                     `---------------------------------------'



 ***************************************************************************************
 ****************** Output from **INTEGRALS input processing (HERMIT) ******************
 ***************************************************************************************


 - Using defaults, no **INTEGRALS input found

 Default print level:        1

 * Nuclear model: Point charge

 Calculation of one- and two-electron Hamiltonian integrals.

 Center of mass  (bohr):      0.000000000000      0.000000000000      0.000000000000
 Operator center (bohr):      0.000000000000      0.000000000000      0.000000000000
 Gauge origin    (bohr):      0.000000000000      0.000000000000      0.000000000000
 Dipole origin   (bohr):      0.000000000000      0.000000000000      0.000000000000


     ************************************************************************
     ************************** Output from HERINT **************************
     ************************************************************************


 Threshold for neglecting two-electron integrals:  1.00D-12
 HERMIT - Number of two-electron integrals written:      491917 ( 29.4% )
 HERMIT - Megabytes written:                              5.634

 >>>  Time used in TWOINT     is   0.88 seconds
 >>>> Total CPU  time used in HERMIT:   0.92 seconds
 >>>> Total wall time used in HERMIT:   0.93 seconds


                        .----------------------------------.
                        | End of Integral Section (HERMIT) |
                        `----------------------------------'



                   .--------------------------------------------.
                   | Starting in Wave Function Section (SIRIUS) |
                   `--------------------------------------------'


 *** Output from Huckel module :

     Using EWMO model:          F
     Using EHT  model:          T
     Number of Huckel orbitals each symmetry:   25    5   25    5

 Huckel EHT eigenvalues for symmetry :  1
          -11.412667     -11.394444     -11.380082     -11.373930     -11.366652
           -1.590572      -1.271262      -1.005483      -0.873302      -0.806759
           -0.700274      -0.549017      -0.505801      -0.412120      -0.396237
           -0.236269      -0.222264      -0.218170      -0.210043      -0.202957
           -0.184659      -0.179254      -0.174633      -0.168871      -0.162771

 Huckel EHT eigenvalues for symmetry :  2
           -0.739871      -0.491895      -0.316005      -0.289880      -0.257531

 Huckel EHT eigenvalues for symmetry :  3
          -11.404364     -11.393031     -11.385456     -11.370506     -11.360644
           -1.419628      -1.246250      -1.068443      -0.839873      -0.667467
           -0.602988      -0.536545      -0.523208      -0.446556      -0.440004
           -0.245140      -0.227990      -0.211513      -0.204377      -0.203207
           -0.182591      -0.175467      -0.166167      -0.162339      -0.160749

 Huckel EHT eigenvalues for symmetry :  4
           -0.583648      -0.460396      -0.409222      -0.286360      -0.234191

 **********************************************************************
 *SIRIUS* a direct, restricted step, second order MCSCF program       *
 **********************************************************************

 
     Date and time (Linux)  : Sun Jan 13 23:29:10 2019
     Host name              : osmium                                  

 Title lines from ".mol" input file:
     divinylbenzene                                                          
     Generated by Open Babel                                                 

 Print level on unit LUPRI =   2 is   0
 Print level on unit LUW4  =   2 is   5

@    Restricted, closed shell Kohn-Sham DFT calculation.

@    Time-dependent Kohn-Sham DFT calculation (TD-DFT).

 Initial molecular orbitals are obtained according to
 ".MOSTART EHT   " input option

     Wave function specification
     ============================
@    Wave function type        >>> KS-DFT <<<
@    Number of closed shell electrons          70
@    Number of electrons in active shells       0
@    Total charge of the molecule               0

@    Spin multiplicity and 2 M_S                1         0
@    Total number of symmetries                 4 (point group: C2h)
@    Reference state symmetry                   1 (irrep name : Ag )
 
     This is a DFT calculation of type: B3LYP
 Weighted mixed functional:
               HF exchange:    0.20000
                       VWN:    0.19000
                       LYP:    0.81000
                     Becke:    0.72000
                    Slater:    0.80000

     Orbital specifications
     ======================
@    Abelian symmetry species          All |    1    2    3    4
@                                          |  Ag   Au   Bu   Bg 
                                       --- |  ---  ---  ---  ---
@    Total number of orbitals           60 |   25    5   25    5
@    Number of basis functions          60 |   25    5   25    5

      ** Automatic occupation of RKS orbitals **

      -- Initial occupation of symmetries is determined from extended Huckel guess.           
      -- Initial occupation of symmetries is :
@    Occupied SCF orbitals              35 |   15    2   15    3

     Maximum number of Fock   iterations      0
     Maximum number of DIIS   iterations     60
     Maximum number of QC-SCF iterations     60
     Threshold for SCF convergence     1.00D-05
 
     This is a DFT calculation of type: B3LYP
 Weighted mixed functional:
               HF exchange:    0.20000
                       VWN:    0.19000
                       LYP:    0.81000
                     Becke:    0.72000
                    Slater:    0.80000


 ***********************************************
 ***** DIIS acceleration of SCF iterations *****
 ***********************************************

 C1-DIIS algorithm; max error vectors =    8

 Automatic occupation of symmetries with  70 electrons.

 Iter     Total energy    Error norm  Delta(E)    SCF occupation
 -----------------------------------------------------------------------------
      K-S energy, electrons, error :    -46.547567739269  69.9999799123   -2.01D-05
@  1  -381.645762476       4.00D+00  -3.82D+02    15   2  15   3
      Virial theorem: -V/T =      2.008993
@      MULPOP C   _1  0.15; C   _2  0.15; C   _1  0.12; C   _2  0.12; C   _1  0.11; C   _2  0.11; H   _1 -0.15; H   _2 -0.15; H   _1 -0.14; H   _2 -0.14; 
@             C   _1  0.23; C   _2  0.23; H   _1 -0.15; H   _2 -0.15; C   _1  0.08; C   _2  0.08; H   _1 -0.12; H   _2 -0.12; H   _1 -0.13; H   _2 -0.13; 
 -----------------------------------------------------------------------------
      K-S energy, electrons, error :    -46.647441960017  69.9999810327   -1.90D-05
@  2  -381.950357665       1.04D+00  -3.05D-01    15   2  15   3
      Virial theorem: -V/T =      2.013400
@      MULPOP C   _1 -0.16; C   _2 -0.16; C   _1 -0.17; C   _2 -0.17; C   _1 -0.15; C   _2 -0.15; H   _1  0.20; H   _2  0.20; H   _1  0.20; H   _2  0.20; 
@             C   _1 -0.40; C   _2 -0.40; H   _1  0.20; H   _2  0.20; C   _1 -0.04; C   _2 -0.04; H   _1  0.15; H   _2  0.15; H   _1  0.16; H   _2  0.16; 
 -----------------------------------------------------------------------------
      K-S energy, electrons, error :    -46.503473313478  69.9999801386   -1.99D-05
@  3  -381.934835811       1.17D+00   1.55D-02    15   2  15   3
      Virial theorem: -V/T =      2.016978
@      MULPOP C   _1  0.15; C   _2  0.15; C   _1 -0.05; C   _2 -0.05; C   _1 -0.09; C   _2 -0.09; H   _1  0.02; H   _2  0.02; H   _1  0.02; H   _2  0.02; 
@             C   _1  0.34; C   _2  0.34; H   _1  0.00; H   _2  0.00; C   _1 -0.57; C   _2 -0.57; H   _1  0.08; H   _2  0.08; H   _1  0.08; H   _2  0.08; 
 -----------------------------------------------------------------------------
      K-S energy, electrons, error :    -46.507800522281  69.9999810284   -1.90D-05
@  4  -382.043746878       2.97D-01  -1.09D-01    15   2  15   3
      Virial theorem: -V/T =      2.016966
@      MULPOP C   _1 -0.01; C   _2 -0.01; C   _1 -0.06; C   _2 -0.06; C   _1 -0.05; C   _2 -0.05; H   _1  0.06; H   _2  0.06; H   _1  0.06; H   _2  0.06; 
@             C   _1 -0.16; C   _2 -0.16; H   _1  0.07; H   _2  0.07; C   _1 -0.01; C   _2 -0.01; H   _1  0.05; H   _2  0.05; H   _1  0.05; H   _2  0.05; 
 -----------------------------------------------------------------------------
      K-S energy, electrons, error :    -46.526139215452  69.9999807930   -1.92D-05
@  5  -382.050676762       2.31D-02  -6.93D-03    15   2  15   3
      Virial theorem: -V/T =      2.016521
@      MULPOP C   _1 -0.02; C   _2 -0.02; C   _1 -0.07; C   _2 -0.07; C   _1 -0.08; C   _2 -0.08; H   _1  0.08; H   _2  0.08; H   _1  0.08; H   _2  0.08; 
@             C   _1 -0.07; C   _2 -0.07; H   _1  0.08; H   _2  0.08; C   _1 -0.15; C   _2 -0.15; H   _1  0.08; H   _2  0.08; H   _1  0.08; H   _2  0.08; 
 -----------------------------------------------------------------------------
      K-S energy, electrons, error :    -46.526433235854  69.9999807982   -1.92D-05
@  6  -382.050712189       7.59D-03  -3.54D-05    15   2  15   3
      Virial theorem: -V/T =      2.016514
@      MULPOP C   _1 -0.00; C   _2 -0.00; C   _1 -0.08; C   _2 -0.08; C   _1 -0.08; C   _2 -0.08; H   _1  0.08; H   _2  0.08; H   _1  0.08; H   _2  0.08; 
@             C   _1 -0.08; C   _2 -0.08; H   _1  0.08; H   _2  0.08; C   _1 -0.15; C   _2 -0.15; H   _1  0.08; H   _2  0.08; H   _1  0.08; H   _2  0.08; 
 -----------------------------------------------------------------------------
      K-S energy, electrons, error :    -46.526346678074  69.9999807981   -1.92D-05
@  7  -382.050716433       1.58D-03  -4.24D-06    15   2  15   3
      Virial theorem: -V/T =      2.016516
@      MULPOP C   _1 -0.00; C   _2 -0.00; C   _1 -0.08; C   _2 -0.08; C   _1 -0.08; C   _2 -0.08; H   _1  0.08; H   _2  0.08; H   _1  0.08; H   _2  0.08; 
@             C   _1 -0.08; C   _2 -0.08; H   _1  0.08; H   _2  0.08; C   _1 -0.15; C   _2 -0.15; H   _1  0.08; H   _2  0.08; H   _1  0.08; H   _2  0.08; 
 -----------------------------------------------------------------------------
      K-S energy, electrons, error :    -46.526336352132  69.9999807966   -1.92D-05
@  8  -382.050716649       1.86D-04  -2.17D-07    15   2  15   3
      Virial theorem: -V/T =      2.016516
@      MULPOP C   _1 -0.00; C   _2 -0.00; C   _1 -0.08; C   _2 -0.08; C   _1 -0.08; C   _2 -0.08; H   _1  0.08; H   _2  0.08; H   _1  0.08; H   _2  0.08; 
@             C   _1 -0.08; C   _2 -0.08; H   _1  0.08; H   _2  0.08; C   _1 -0.15; C   _2 -0.15; H   _1  0.08; H   _2  0.08; H   _1  0.08; H   _2  0.08; 
 -----------------------------------------------------------------------------
      K-S energy, electrons, error :    -46.526338633285  69.9999807967   -1.92D-05
@  9  -382.050716651       1.07D-04  -2.26D-09    15   2  15   3
      Virial theorem: -V/T =      2.016516
@      MULPOP C   _1 -0.00; C   _2 -0.00; C   _1 -0.08; C   _2 -0.08; C   _1 -0.08; C   _2 -0.08; H   _1  0.08; H   _2  0.08; H   _1  0.08; H   _2  0.08; 
@             C   _1 -0.08; C   _2 -0.08; H   _1  0.08; H   _2  0.08; C   _1 -0.15; C   _2 -0.15; H   _1  0.08; H   _2  0.08; H   _1  0.08; H   _2  0.08; 
 -----------------------------------------------------------------------------
      K-S energy, electrons, error :    -46.526338744601  69.9999807967   -1.92D-05
@ 10  -382.050716652       1.37D-05  -8.76D-10    15   2  15   3
      Virial theorem: -V/T =      2.016516
@      MULPOP C   _1 -0.00; C   _2 -0.00; C   _1 -0.08; C   _2 -0.08; C   _1 -0.08; C   _2 -0.08; H   _1  0.08; H   _2  0.08; H   _1  0.08; H   _2  0.08; 
@             C   _1 -0.08; C   _2 -0.08; H   _1  0.08; H   _2  0.08; C   _1 -0.15; C   _2 -0.15; H   _1  0.08; H   _2  0.08; H   _1  0.08; H   _2  0.08; 
 -----------------------------------------------------------------------------
      K-S energy, electrons, error :    -46.526338706685  69.9999807967   -1.92D-05
@ 11  -382.050716652       4.14D-06  -1.76D-11    15   2  15   3

@ *** DIIS converged in  11 iterations !
@     Converged SCF energy, gradient:   -382.050716652386    4.14D-06
    - total time used in SIRFCK :              0.00 seconds


 *** SCF orbital energy analysis ***

 Only the 20 lowest virtual orbital energies printed in each symmetry.

 Number of electrons :   70
 Orbital occupations :   15    2   15    3

 Sym       Kohn-Sham orbital energies

1 Ag    -10.01616538   -10.00394273   -10.00288658   -10.00209623    -9.98818065
         -0.80583161    -0.71422407    -0.58487251    -0.55551098    -0.50630130
         -0.45396881    -0.39229800    -0.34337027    -0.28932156    -0.28384140
          0.33612235     0.38491443     0.41398344     0.44301789     0.48199505
          0.52923541     0.58010394     0.64351277     0.68653032     0.78274950

2 Au     -0.32087859    -0.20872850     0.04114107     0.09375538     0.18584990


3 Bu    -10.01621380   -10.00394363   -10.00288462   -10.00223909    -9.98818073
         -0.75030120    -0.69628288    -0.66366797    -0.52778528    -0.43556542
         -0.40737295    -0.39404891    -0.37078916    -0.34727583    -0.30741809
          0.34427342     0.38318084     0.41486879     0.42944015     0.45736719
          0.55002533     0.60212780     0.62857208     0.72105422     0.79796560

4 Bg     -0.25985568    -0.19155707    -0.14937783     0.11436362     0.27596138


    E(LUMO) :     0.04114107 au (symmetry 2)
  - E(HOMO) :    -0.14937783 au (symmetry 4)
  ------------------------------------------
    gap     :     0.19051890 au

 >>> Writing SIRIFC interface file

 >>>> CPU and wall time for SCF :      16.808      16.832


                       .-----------------------------------.
                       | >>> Final results from SIRIUS <<< |
                       `-----------------------------------'


@    Spin multiplicity:           1
@    Spatial symmetry:            1 ( irrep  Ag  in C2h )
@    Total charge of molecule:    0

@    Final DFT energy:           -382.050716652386                 
@    Nuclear repulsion:           445.936979976608
@    Electronic energy:          -827.987696628994

@    Final gradient norm:           0.000004135692

 
     Date and time (Linux)  : Sun Jan 13 23:29:27 2019
     Host name              : osmium                                  

File label for MO orbitals:  13Jan19   FOCKDIIS

 (Only coefficients >0.0100 are printed.)

 Molecular orbitals for symmetry species 1  (Ag )
 ------------------------------------------------

    Orbital         6        7        8        9       10       11       12
   1 C   :1s    -0.1079  -0.0045   0.0710  -0.0543   0.0545   0.0323  -0.0217
   2 C   :1s     0.2747   0.0148  -0.2063   0.1608  -0.1622  -0.1064   0.0716
   3 C   :2px   -0.0193   0.0432  -0.1386  -0.1510   0.0314  -0.0943   0.0183
   4 C   :2py   -0.0363   0.0865  -0.0255   0.1243   0.1404  -0.1061   0.0041
   5 C   :1s    -0.0978   0.0463   0.0030   0.1104  -0.0070   0.0134   0.0251
   6 C   :1s     0.2470  -0.1215  -0.0101  -0.3260   0.0255  -0.0516  -0.0840
   7 C   :2px   -0.0551   0.0280  -0.0277  -0.0893   0.1424  -0.1775   0.0345
   8 C   :2py    0.0050   0.0291  -0.1604  -0.0058  -0.1466  -0.0849   0.0748
   9 C   :1s    -0.0976   0.0417  -0.0819  -0.0575  -0.0522  -0.0198  -0.0182
  10 C   :1s     0.2467  -0.1089   0.2338   0.1707   0.1660   0.0563   0.0680
  11 C   :2px    0.0320   0.0146  -0.0693   0.1405  -0.1763   0.0320   0.0128
  12 C   :2py   -0.0454   0.0451   0.0014   0.1296   0.1053  -0.1569   0.1411
  13 H   :1s     0.0450  -0.0234  -0.0193  -0.1693   0.0995  -0.1360  -0.0061
  14 H   :1s     0.0452  -0.0166   0.1065   0.0838   0.1693  -0.0904   0.1141
  15 C   :1s    -0.0497  -0.1192   0.0531  -0.0076  -0.0591  -0.0402   0.0277
  16 C   :1s     0.1278   0.3148  -0.1596   0.0245   0.1807   0.1277  -0.0806
  17 C   :2px   -0.0220  -0.0225  -0.0312  -0.0708   0.0610   0.1719   0.2073
  18 C   :2py   -0.0222   0.0697   0.1494  -0.0568  -0.0211   0.1331  -0.1642
  19 H   :1s     0.0256   0.0766  -0.0801  -0.0322   0.1125   0.1531   0.1451
  20 C   :1s    -0.0247  -0.1175  -0.0837   0.0379   0.0515   0.0169   0.0045
  21 C   :1s     0.0627   0.3098   0.2414  -0.1135  -0.1634  -0.0633   0.0001
  22 C   :2px    0.0045   0.0276  -0.0201  -0.0303   0.0457   0.2026   0.1074
  23 C   :2py   -0.0234  -0.0666   0.0483  -0.0415  -0.1041  -0.0655   0.3217
  24 H   :1s     0.0141   0.0742   0.1036  -0.0228  -0.0947  -0.1792  -0.0250
  25 H   :1s     0.0106   0.0749   0.0978  -0.0679  -0.0972   0.0214   0.2626

    Orbital        13       14       15       16       17       18       19
   1 C   :1s     0.0251   0.0034  -0.0070   0.0682  -0.0227  -0.0527   0.1290
   2 C   :1s    -0.0903  -0.0228   0.0338  -0.4014   0.1370   0.3182  -0.7824
   3 C   :2px    0.0836   0.0292   0.3104  -0.1769   0.0708  -0.1886   0.0304
   4 C   :2py   -0.0303  -0.2972  -0.0141  -0.2262  -0.1069   0.2357   0.0250
   5 C   :1s     0.0053  -0.0027  -0.0120   0.0282   0.0644  -0.0726  -0.0800
   6 C   :1s    -0.0269   0.0088   0.0356  -0.1736  -0.3933   0.4438   0.4993
   7 C   :2px   -0.1668  -0.0274  -0.2253  -0.3041  -0.0454  -0.0120   0.1161
   8 C   :2py   -0.0805   0.3070   0.0313   0.0558  -0.1157  -0.1712   0.2587
   9 C   :1s    -0.0075   0.0089   0.0076   0.0465   0.0200   0.1014  -0.0660
  10 C   :1s     0.0254  -0.0247  -0.0220  -0.2810  -0.1276  -0.6197   0.4119
  11 C   :2px   -0.1085   0.0063  -0.2965   0.1467   0.0912  -0.0326   0.3098
  12 C   :2py   -0.1088   0.2478   0.0078  -0.1871  -0.2544   0.0231   0.1461
  13 H   :1s    -0.1565  -0.0202  -0.2581   0.4138   0.2915  -0.2269  -0.3239
  14 H   :1s     0.0079   0.2404   0.1514   0.4238   0.2950   0.2233  -0.1927
  15 C   :1s    -0.0169   0.0199  -0.0111  -0.0500  -0.0636   0.0247  -0.0923
  16 C   :1s     0.0713  -0.0828   0.0384   0.2820   0.3822  -0.1574   0.5569
  17 C   :2px    0.1654   0.1271  -0.1672  -0.3472   0.3424  -0.0490   0.0792
  18 C   :2py   -0.1547   0.2176  -0.0573  -0.2317  -0.0501   0.2682  -0.1202
  19 H   :1s     0.2003   0.0664  -0.1827   0.1445  -0.5796   0.1693  -0.3646
  20 C   :1s     0.0105  -0.0083  -0.0047   0.0409   0.0199   0.1035   0.0675
  21 C   :1s    -0.0271   0.0213   0.0184  -0.2370  -0.1109  -0.6476  -0.4097
  22 C   :2px   -0.2936  -0.0245   0.1158  -0.1812   0.3681   0.1962  -0.0183
  23 C   :2py    0.0573  -0.1456  -0.0029  -0.0909   0.1169  -0.1549  -0.0481
  24 H   :1s     0.2681   0.0523  -0.1159  -0.1078   0.3915   0.5134   0.2115
  25 H   :1s    -0.1431  -0.1355   0.0898   0.3586  -0.2525   0.3210   0.2595

    Orbital        20       21       22       23       24       25
   1 C   :1s     0.0372   0.0672   0.0005   0.0151  -0.0166  -0.0050
   2 C   :1s    -0.2327  -0.4489   0.0025  -0.0906   0.1060   0.0334
   3 C   :2px   -0.3091   0.3292  -0.2094  -0.2382   0.0091   0.6409
   4 C   :2py    0.1670   0.5197   0.0307  -0.3006   0.4037  -0.2920
   5 C   :1s    -0.1118  -0.0119  -0.0039   0.0273   0.0191   0.0074
   6 C   :1s     0.7064   0.0775   0.0315  -0.1912  -0.1376  -0.0518
   7 C   :2px   -0.1282  -0.3697  -0.5725   0.3724   0.0322   0.0385
   8 C   :2py   -0.0775   0.3043   0.0012   0.2707   0.4063  -0.5840
   9 C   :1s     0.0977  -0.0491   0.0022  -0.0318  -0.0166  -0.0076
  10 C   :1s    -0.6195   0.3177  -0.0210   0.2189   0.1202   0.0514
  11 C   :2px    0.1934   0.2947  -0.3502  -0.2682  -0.1359   0.5518
  12 C   :2py    0.1205  -0.1373   0.5570  -0.2259  -0.4288   0.2336
  13 H   :1s    -0.2198   0.2532   0.4482  -0.2098   0.0415  -0.0074
  14 H   :1s     0.3339   0.0560  -0.5190  -0.0571   0.1961   0.0392
  15 C   :1s    -0.0306   0.0752  -0.0514  -0.0411  -0.0419  -0.0274
  16 C   :1s     0.2136  -0.4915   0.3515   0.2853   0.3281   0.2176
  17 C   :2px    0.0028  -0.1467  -0.0588  -0.5750   0.1266  -0.2918
  18 C   :2py   -0.0806   0.0453   0.1868   0.0294   0.6603   0.4489
  19 H   :1s    -0.0719   0.3077  -0.0923   0.3150  -0.1473   0.1575
  20 C   :1s    -0.0646  -0.0197   0.0427   0.0313   0.0490   0.0417
  21 C   :1s     0.4148   0.1225  -0.2901  -0.2271  -0.3667  -0.3257
  22 C   :2px    0.0085   0.3641   0.0153   0.3455  -0.4746  -0.1277
  23 C   :2py    0.4049  -0.0020   0.2793   0.4416   0.3892   0.3886
  24 H   :1s    -0.2950   0.2302   0.1400   0.2894  -0.2629  -0.0325
  25 H   :1s    -0.4750  -0.2478  -0.0644  -0.3307   0.1157  -0.0479

 Molecular orbitals for symmetry species 2  (Au )
 ------------------------------------------------

    Orbital         1        2        3        4        5
   1 C   :2pz    0.3376  -0.0180  -0.4426   0.0319   0.4972
   2 C   :2pz    0.2980  -0.1792   0.2323  -0.5827  -0.1667
   3 C   :2pz    0.2972  -0.1766   0.2775   0.5532  -0.1992
   4 C   :2pz    0.1740   0.4138  -0.2562  -0.0038  -0.5291
   5 C   :2pz    0.0924   0.4180   0.4496  -0.0108   0.3797

 Molecular orbitals for symmetry species 3  (Bu )
 ------------------------------------------------

    Orbital         6        7        8        9       10       11       12
   1 C   :1s    -0.1035  -0.0126  -0.0997   0.0130   0.0227   0.0695   0.0227
   2 C   :1s     0.2738   0.0341   0.2741  -0.0371  -0.0780  -0.2354  -0.0774
   3 C   :2px    0.0157   0.1092  -0.0363   0.0972   0.0699  -0.0851   0.2569
   4 C   :2py    0.0294  -0.0651  -0.0465   0.1078  -0.1701   0.0609   0.0574
   5 C   :1s    -0.0391  -0.1323  -0.0408   0.0507  -0.0222  -0.0474   0.0013
   6 C   :1s     0.1022   0.3571   0.1127  -0.1545   0.0746   0.1629  -0.0016
   7 C   :2px   -0.0051  -0.0163  -0.0037   0.0032   0.0818   0.1870   0.0448
   8 C   :2py    0.0648  -0.0539   0.0989  -0.0063   0.1669  -0.1350   0.1121
   9 C   :1s    -0.0428   0.1201  -0.0733   0.0304  -0.0426  -0.0440   0.0118
  10 C   :1s     0.1125  -0.3239   0.2023  -0.0920   0.1390   0.1529  -0.0368
  11 C   :2px    0.0581   0.0553   0.0670  -0.0609  -0.1259  -0.0439  -0.2552
  12 C   :2py    0.0282   0.0495   0.0252  -0.0612  -0.0615   0.2061   0.0342
  13 H   :1s     0.0269   0.0983   0.0322  -0.0503   0.1002   0.2267   0.0366
  14 H   :1s     0.0308  -0.0900   0.0535  -0.0558   0.0599   0.2306   0.1326
  15 C   :1s    -0.1138  -0.0002   0.0516  -0.0989   0.0169  -0.0153  -0.0026
  16 C   :1s     0.2972   0.0013  -0.1368   0.3028  -0.0517   0.0423   0.0149
  17 C   :2px   -0.0350   0.0151  -0.0082   0.0945   0.2407   0.0079  -0.0229
  18 C   :2py    0.0039  -0.0253  -0.1346  -0.0789   0.0184   0.1306  -0.1852
  19 H   :1s     0.0670   0.0099  -0.0376   0.1706   0.1555   0.0281   0.0124
  20 C   :1s    -0.0807   0.0145   0.1103   0.0807  -0.0081   0.0122   0.0011
  21 C   :1s     0.2093  -0.0379  -0.2995  -0.2491   0.0314  -0.0508   0.0075
  22 C   :2px    0.0176   0.0037  -0.0267   0.0837   0.1581   0.0242  -0.2481
  23 C   :2py   -0.0598   0.0054   0.0274  -0.1284   0.1656  -0.1515   0.0516
  24 H   :1s     0.0486  -0.0148  -0.0774  -0.1607  -0.0731  -0.0422   0.2155
  25 H   :1s     0.0437  -0.0089  -0.0900  -0.1247   0.1782  -0.1051  -0.0871

    Orbital        13       14       15       16       17       18       19
   1 C   :1s    -0.0026   0.0032   0.0103   0.0337  -0.0583   0.0812  -0.0222
   2 C   :1s     0.0088  -0.0117  -0.0448  -0.1981   0.3382  -0.4762   0.1384
   3 C   :2px    0.0522   0.0946  -0.1707  -0.3144   0.0687   0.1015  -0.1887
   4 C   :2py   -0.1035  -0.2252  -0.1948  -0.0279   0.4668  -0.0562  -0.1895
   5 C   :1s    -0.0285  -0.0176  -0.0069  -0.0059   0.0250  -0.0741   0.0595
   6 C   :1s     0.0907   0.0636   0.0212   0.0286  -0.1521   0.4406  -0.3688
   7 C   :2px   -0.3389  -0.0162  -0.0751  -0.3369  -0.0423   0.0859  -0.4064
   8 C   :2py   -0.0292   0.2454  -0.0159   0.1137   0.2609  -0.0565  -0.1852
   9 C   :1s     0.0197  -0.0071  -0.0137  -0.0159   0.0051  -0.1014   0.0074
  10 C   :1s    -0.0622   0.0204   0.0473   0.0966  -0.0230   0.6131  -0.0332
  11 C   :2px   -0.0976  -0.1336   0.1382  -0.2700  -0.1376   0.0415  -0.2347
  12 C   :2py    0.2774  -0.1566  -0.0429   0.0944   0.3944   0.1266  -0.0306
  13 H   :1s    -0.2523   0.0075  -0.0467   0.3219   0.1157  -0.3223   0.6032
  14 H   :1s     0.2182  -0.0469  -0.0539  -0.2709  -0.4057  -0.3540  -0.0446
  15 C   :1s    -0.0019  -0.0011   0.0027   0.0077   0.0934  -0.0408  -0.0713
  16 C   :1s     0.0046  -0.0124  -0.0066  -0.0472  -0.5459   0.2572   0.4468
  17 C   :2px    0.0407  -0.1237   0.2625  -0.3984   0.1703   0.0914   0.1930
  18 C   :2py    0.0562   0.2462   0.0830  -0.0831   0.2913  -0.2190  -0.1260
  19 H   :1s     0.0167  -0.1456   0.2591   0.4339   0.1587  -0.2114  -0.4371
  20 C   :1s     0.0045  -0.0205   0.0035   0.0025  -0.0509  -0.0859  -0.0202
  21 C   :1s    -0.0185   0.0566  -0.0144  -0.0192   0.2976   0.5398   0.1352
  22 C   :2px    0.0737   0.0270  -0.2347  -0.3422   0.1447  -0.1882   0.1513
  23 C   :2py   -0.0215  -0.2720  -0.0588  -0.0505   0.0983   0.2147   0.2588
  24 H   :1s    -0.0540  -0.0514   0.2310  -0.3231   0.0107  -0.4479   0.0514
  25 H   :1s     0.0152  -0.1579  -0.2124   0.2837  -0.3521  -0.3177  -0.3375

    Orbital        20       21       22       23       24       25
   1 C   :1s    -0.0609   0.0032  -0.0588   0.0899   0.0201   0.0441
   2 C   :1s     0.3619  -0.0113   0.4057  -0.6087  -0.1414  -0.3285
   3 C   :2px    0.0975  -0.5050   0.2362   0.1807  -0.3785   0.3816
   4 C   :2py   -0.1558   0.2509  -0.0810  -0.1232   0.2860   0.5599
   5 C   :1s     0.0584  -0.0966  -0.0368   0.0073  -0.0461  -0.0520
   6 C   :1s    -0.3537   0.6478   0.2501  -0.0638   0.3335   0.3768
   7 C   :2px    0.0939   0.0573  -0.0505  -0.2049  -0.1377  -0.6167
   8 C   :2py   -0.1728   0.0937  -0.7525   0.1700   0.1881  -0.0283
   9 C   :1s     0.0664   0.0355  -0.0873  -0.0352   0.0207  -0.0568
  10 C   :1s    -0.4073  -0.2476   0.6000   0.2324  -0.1548   0.4138
  11 C   :2px    0.1120  -0.3487  -0.4497   0.4079  -0.1183   0.3276
  12 C   :2py   -0.1941  -0.3806  -0.2535   0.0467  -0.1845  -0.5440
  13 H   :1s     0.0774  -0.3068  -0.0781   0.1409  -0.0208   0.2697
  14 H   :1s     0.4773   0.2100  -0.2611  -0.0022   0.1045   0.2779
  15 C   :1s     0.0709  -0.0269   0.0605   0.0233   0.0615   0.0127
  16 C   :1s    -0.4290   0.1945  -0.4154  -0.1788  -0.4666  -0.0784
  17 C   :2px   -0.1006  -0.2345  -0.0829  -0.4582   0.4081   0.1458
  18 C   :2py   -0.0897   0.1325  -0.0362  -0.3426  -0.6475   0.3304
  19 H   :1s     0.3008   0.1487   0.2376   0.3505  -0.1710  -0.0481
  20 C   :1s    -0.1129   0.0090  -0.0069  -0.0185  -0.0713   0.0096
  21 C   :1s     0.7066  -0.0695   0.0427   0.1313   0.5380  -0.0819
  22 C   :2px   -0.1282   0.1902   0.2082   0.5782   0.1817  -0.2047
  23 C   :2py    0.0739   0.4451  -0.1922   0.0380  -0.6440   0.0780
  24 H   :1s    -0.5254   0.1004   0.2043   0.3632   0.0101  -0.1372
  25 H   :1s    -0.3235  -0.3560  -0.0043  -0.3388   0.0933   0.0648

 Molecular orbitals for symmetry species 4  (Bg )
 ------------------------------------------------

    Orbital         1        2        3        4        5
   1 C   :2pz    0.3490  -0.0058   0.3876   0.0234  -0.5435
   2 C   :2pz    0.1316  -0.4636   0.2151  -0.2407   0.4642
   3 C   :2pz    0.1321   0.4575   0.2308  -0.2322   0.4669
   4 C   :2pz    0.3765  -0.0004  -0.2237   0.5222   0.2877
   5 C   :2pz    0.2714   0.0096  -0.3974  -0.5231  -0.1561



 >>>> Total CPU  time used in SIRIUS :     16.82 seconds
 >>>> Total wall time used in SIRIUS :     16.84 seconds

 
     Date and time (Linux)  : Sun Jan 13 23:29:27 2019
     Host name              : osmium                                  


                     .---------------------------------------.
                     | End of Wave Function Section (SIRIUS) |
                     `---------------------------------------'



                 .------------------------------------------------.
                 | Starting in Dynamic Property Section (RESPONS) |
                 `------------------------------------------------'


 ------------------------------------------------------------------------------
  RESPONSE  -  an MCSCF, MC-srDFT, DFT, and SOPPA response property program
 ------------------------------------------------------------------------------


 <<<<<<<<<< OUTPUT FROM RESPONSE INPUT PROCESSING >>>>>>>>>>




  Linear Response single residue calculation
 -------------------------------------------


    4 input options by user.

 Print level                                    : IPRPP  =   4
 Maximum number of iterations for eigenval.eqs. : MAXITP =  60
 Threshold for convergence of eigenvalue eqs.   : THCPP  = 1.000D-03
 Maximum iterations in optimal orbital algorithm: MAXITO =   5

 General print level in RESPONS is IPRRSP =         4

      5 Excitation energies are calculated for symmetry no.    1

      5 Excitation energies are calculated for symmetry no.    2

      1 property residues are calculated with labels:

               ZDIPLEN 

      5 Excitation energies are calculated for symmetry no.    3

      2 property residues are calculated with labels:

               XDIPLEN 
               YDIPLEN 

      5 Excitation energies are calculated for symmetry no.    4

 Integral transformation: Total CPU and WALL times (sec)       0.176       0.176

 Sorting integrals to Dirac format: Total CPU and WALL times (sec)       0.020       0.020


   SCF energy         :     -382.050716652386200
 -- inactive part     :     -827.987696628994172
 -- nuclear repulsion :      445.936979976607972


                    *****************************************
                    *** DFT response calculation (TD-DFT) ***
                    *****************************************



 >>>>>>>>>> Linear response calculation
 >>>>>>>>>> Symmetry of excitation/property operator(s)    1  ( Ag )

 Number of excitations of this symmetry            5
 Number of response properties of this symmetry    0
 Number of C6/C8 properties of this symmetry       0


 Perturbation symmetry.     KSYMOP:       1
 Perturbation spin symmetry.TRPLET:       F
 Orbital variables.         KZWOPT:     312
 Configuration variables.   KZCONF:       0
 Total number of variables. KZVAR :     312
 Electrons in DFTMOMO:   69.99998079666994

 >>> IN RSPPP:
  THCPP,MAXRM    1.0000000000000000E-003         600
  KSYMOP,NGPPP(KSYMOP)            1           0
  LWRK ,LWRK1     63996010    62907010
  KEXCNV,NSIM,LWRK2            5           5     1090349



 <<< EXCITATION ENERGIES AND TRANSITION MOMENT CALCULATION (MCTDHF) >>>

 Operator symmetry = 1  ( Ag ); triplet =   F

           0  START configuration VECTORS USING LOWEST DIAGONAL HESSIAN ELEMENTS
           5  START orbital VECTORS

 ** RSPCTL MICROITERATION NUMBER    1

      Root  Residual tot.,    conf., and orb.    Bnorm      Eigenvalue
      ----------------------------------------------------------------
         1    3.21065D-02  0.00D+00  3.21D-02  7.07D-01    2.29713D-01
         2    1.48746D-02  0.00D+00  1.49D-02  7.07D-01    2.72675D-01
         3    2.51439D-01  0.00D+00  2.51D-01  7.12D-01    3.02801D-01
         4    3.14111D-01  0.00D+00  3.14D-01  7.34D-01    3.17431D-01
         5    2.98276D-01  0.00D+00  2.98D-01  7.13D-01    3.70650D-01

 ** RSPCTL MICROITERATION NUMBER    2

      Root  Residual tot.,    conf., and orb.    Bnorm      Eigenvalue
      ----------------------------------------------------------------
         1    9.71153D-03  0.00D+00  9.71D-03  7.08D-01    2.28454D-01
         2    1.05499D-02  0.00D+00  1.05D-02  7.07D-01    2.72391D-01
         3    6.99730D-02  0.00D+00  7.00D-02  7.21D-01    2.76131D-01
         4    3.58384D-02  0.00D+00  3.58D-02  7.11D-01    2.84879D-01
         5    1.29782D-01  0.00D+00  1.30D-01  7.09D-01    3.45878D-01

 ** RSPCTL MICROITERATION NUMBER    3

      Root  Residual tot.,    conf., and orb.    Bnorm      Eigenvalue
      ----------------------------------------------------------------
         1    1.44980D-03  0.00D+00  1.45D-03  7.08D-01    2.28409D-01
         2    3.41576D-03  0.00D+00  3.42D-03  7.09D-01    2.72256D-01
         3    8.83692D-03  0.00D+00  8.84D-03  7.20D-01    2.73823D-01
         4    4.44016D-03  0.00D+00  4.44D-03  7.10D-01    2.84373D-01
         5    2.31225D-02  0.00D+00  2.31D-02  7.09D-01    3.36953D-01

 ** RSPCTL MICROITERATION NUMBER    4

      Root  Residual tot.,    conf., and orb.    Bnorm      Eigenvalue
      ----------------------------------------------------------------
         1    1.48510D-04  0.00D+00  1.49D-04  7.08D-01    2.28408D-01
         2    4.94529D-04  0.00D+00  4.95D-04  7.09D-01    2.72247D-01
         3    1.21534D-03  0.00D+00  1.22D-03  7.20D-01    2.73761D-01
         4    5.51453D-04  0.00D+00  5.51D-04  7.10D-01    2.84358D-01
         5    3.89478D-03  0.00D+00  3.89D-03  7.09D-01    3.36428D-01

 ** RSPCTL MICROITERATION NUMBER    5

      Root  Residual tot.,    conf., and orb.    Bnorm      Eigenvalue
      ----------------------------------------------------------------
         1    7.72390D-05  0.00D+00  7.72D-05  7.08D-01    2.28408D-01
         2    4.69862D-05  0.00D+00  4.70D-05  7.09D-01    2.72246D-01
         3    1.07439D-04  0.00D+00  1.07D-04  7.20D-01    2.73761D-01
         4    1.08697D-04  0.00D+00  1.09D-04  7.10D-01    2.84358D-01
         5    3.79304D-04  0.00D+00  3.79D-04  7.09D-01    3.36420D-01

 *** THE REQUESTED    5 SOLUTION VECTORS CONVERGED

 Convergence of RSP solution vectors, threshold = 1.00D-03
 ---------------------------------------------------------------
 (dimension of paired reduced space:   44)
 RSP solution vector no.    1; norm of residual   1.09D-04
 RSP solution vector no.    2; norm of residual   6.62D-05
 RSP solution vector no.    3; norm of residual   1.49D-04
 RSP solution vector no.    4; norm of residual   1.53D-04
 RSP solution vector no.    5; norm of residual   5.35D-04

 *** RSPCTL MICROITERATIONS CONVERGED


 **************************************************************************************
 *** @ Excit. operator sym 1 & ref. state sym 1 => excited state symmetry 1  ( Ag ) ***
 **************************************************************************************



 @ Excited state no:    1 in symmetry 1  ( Ag )
 ----------------------------------------------

@ Excitation energy :  0.22840767     au
@                      6.2152887     eV;   50129.688     cm-1;   599.68423     kJ / mol

@ Total energy :      -381.82231     au

 Eigenvector for state no.  1

     Response orbital operator symmetry = 1
     (only scaled elements abs greater than   10.00 % of max abs value)

      Index(r,s)      r      s        (r s) operator      (s r) operator      (r s) scaled        (s r) scaled
      ----------    -----  -----      --------------      --------------      --------------      --------------
         154        27(2)  28(2)        0.5645334388        0.0077925129        0.7983708456        0.0110202774
         311        58(4)  59(4)       -0.4223069769        0.0137981968       -0.5972322542        0.0195135970

      310 elements with absolute value ≤ 7.98D-02 not printed.

 The numbers in parenthesis give the orbital symmetry.

     Configuration operator symmetry = 1
     >> NO ELEMENTS <<


                            PBHT MO Overlap Diagnostic
                            --------------------------

  Reference: MJG Peach, P Benfield, T Helgaker, and DJ Tozer.
             J Chem Phys 128, 044118 (2008)


  The dominant contributions:

      I    A    K_IA      K_AI   <|I|*|A|> <I^2*A^2>    Weight   Contrib

     27   28  0.564533  0.007793  0.790146  0.644560  0.309960  0.244914
     58   59 -0.422307  0.013798  0.784974  0.651925  0.190188  0.149292

@ Overlap diagnostic LAMBDA =    0.7882


 @ Excited state no:    2 in symmetry 1  ( Ag )
 ----------------------------------------------

@ Excitation energy :  0.27224642     au
@                      7.4082018     eV;   59751.181     cm-1;   714.78286     kJ / mol

@ Total energy :      -381.77847     au

 Eigenvector for state no.  2

     Response orbital operator symmetry = 1
     (only scaled elements abs greater than   10.00 % of max abs value)

      Index(r,s)      r      s        (r s) operator      (s r) operator      (r s) scaled        (s r) scaled
      ----------    -----  -----      --------------      --------------      --------------      --------------
         154        27(2)  28(2)        0.1555957938        0.0238063013        0.2200456818        0.0336671941
         155        27(2)  29(2)        0.5689551081        0.0031958379        0.8046240302        0.0045195973
         309        57(4)  59(4)       -0.3256505257        0.0011348682       -0.4605393900        0.0016049459
         311        58(4)  59(4)        0.2068426993        0.0231052936        0.2925197507        0.0326758196

      308 elements with absolute value ≤ 8.05D-02 not printed.

 The numbers in parenthesis give the orbital symmetry.

     Configuration operator symmetry = 1
     >> NO ELEMENTS <<


                            PBHT MO Overlap Diagnostic
                            --------------------------

  Reference: MJG Peach, P Benfield, T Helgaker, and DJ Tozer.
             J Chem Phys 128, 044118 (2008)


  The dominant contributions:

      I    A    K_IA      K_AI   <|I|*|A|> <I^2*A^2>    Weight   Contrib

     27   28  0.155596  0.023806  0.790146  0.644560  0.017368  0.013724
     27   29  0.568955  0.003196  0.391114  0.170129  0.320084  0.125189
     57   59 -0.325651  0.001135  0.403786  0.192369  0.106789  0.043120
     58   59  0.206843  0.023105  0.784974  0.651925  0.033759  0.026500

@ Overlap diagnostic LAMBDA =    0.4414


 @ Excited state no:    3 in symmetry 1  ( Ag )
 ----------------------------------------------

@ Excitation energy :  0.27376051     au
@                      7.4494025     eV;   60083.487     cm-1;   718.75811     kJ / mol

@ Total energy :      -381.77696     au

 Eigenvector for state no.  3

     Response orbital operator symmetry = 1
     (only scaled elements abs greater than   10.00 % of max abs value)

      Index(r,s)      r      s        (r s) operator      (s r) operator      (r s) scaled        (s r) scaled
      ----------    -----  -----      --------------      --------------      --------------      --------------
         154        27(2)  28(2)       -0.3693425109       -0.0579044029       -0.5223291881       -0.0818891920
         155        27(2)  29(2)        0.1275731293       -0.0000726830        0.1804156497       -0.0001027893
         156        27(2)  30(2)        0.0736126852       -0.0157798224        0.1041040578       -0.0223160388
         307        56(4)  59(4)       -0.1103542975        0.0166889482       -0.1560645441        0.0236017369
         309        57(4)  59(4)       -0.2902848586       -0.0012729782       -0.4105247839       -0.0018002630
         311        58(4)  59(4)       -0.4949020114       -0.0553710505       -0.6998971366       -0.0783064906

      306 elements with absolute value ≤ 7.00D-02 not printed.

 The numbers in parenthesis give the orbital symmetry.

     Configuration operator symmetry = 1
     >> NO ELEMENTS <<


                            PBHT MO Overlap Diagnostic
                            --------------------------

  Reference: MJG Peach, P Benfield, T Helgaker, and DJ Tozer.
             J Chem Phys 128, 044118 (2008)


  The dominant contributions:

      I    A    K_IA      K_AI   <|I|*|A|> <I^2*A^2>    Weight   Contrib

     27   28 -0.369343 -0.057904  0.790146  0.644560  0.096994  0.076639
     27   29  0.127573 -0.000073  0.391114  0.170129  0.016293  0.006373
     56   59 -0.110354  0.016689  0.814013  0.728874  0.016140  0.013138
     57   59 -0.290285 -0.001273  0.403786  0.192369  0.083528  0.033727
     58   59 -0.494902 -0.055371  0.784974  0.651925  0.193187  0.151647

@ Overlap diagnostic LAMBDA =    0.6952


 @ Excited state no:    4 in symmetry 1  ( Ag )
 ----------------------------------------------

@ Excitation energy :  0.28435772     au
@                      7.7377671     eV;   62409.304     cm-1;   746.58107     kJ / mol

@ Total energy :      -381.76636     au

 Eigenvector for state no.  4

     Response orbital operator symmetry = 1
     (only scaled elements abs greater than   10.00 % of max abs value)

      Index(r,s)      r      s        (r s) operator      (s r) operator      (r s) scaled        (s r) scaled
      ----------    -----  -----      --------------      --------------      --------------      --------------
         152        26(2)  29(2)       -0.0898782852        0.0188354819       -0.1271070898        0.0266373940
         154        27(2)  28(2)        0.1030540522        0.0169868821        0.1457404383        0.0240230791
         155        27(2)  29(2)       -0.3938664227       -0.0106781106       -0.5570112367       -0.0151011289
         309        57(4)  59(4)       -0.5501531436       -0.0115349836       -0.7780340370       -0.0163129303
         311        58(4)  59(4)        0.1349687907        0.0167061716        0.1908746943        0.0236260945

      307 elements with absolute value ≤ 7.78D-02 not printed.

 The numbers in parenthesis give the orbital symmetry.

     Configuration operator symmetry = 1
     >> NO ELEMENTS <<


                            PBHT MO Overlap Diagnostic
                            --------------------------

  Reference: MJG Peach, P Benfield, T Helgaker, and DJ Tozer.
             J Chem Phys 128, 044118 (2008)


  The dominant contributions:

      I    A    K_IA      K_AI   <|I|*|A|> <I^2*A^2>    Weight   Contrib

     26   29 -0.089878  0.018835  0.758454  0.694311  0.011819  0.008964
     27   29 -0.393866 -0.010678  0.391114  0.170129  0.146833  0.057428
     57   59 -0.550153 -0.011535  0.403786  0.192369  0.290110  0.117142
     58   59  0.134969  0.016706  0.784974  0.651925  0.013986  0.010979

@ Overlap diagnostic LAMBDA =    0.4341


 @ Excited state no:    5 in symmetry 1  ( Ag )
 ----------------------------------------------

@ Excitation energy :  0.33641963     au
@                      9.1544438     eV;   73835.573     cm-1;   883.26960     kJ / mol

@ Total energy :      -381.71430     au

 Eigenvector for state no.  5

     Response orbital operator symmetry = 1
     (only scaled elements abs greater than   10.00 % of max abs value)

      Index(r,s)      r      s        (r s) operator      (s r) operator      (r s) scaled        (s r) scaled
      ----------    -----  -----      --------------      --------------      --------------      --------------
         151        26(2)  28(2)       -0.6719667336       -0.0135168720       -0.9503044681       -0.0191157438
         156        27(2)  30(2)        0.1254029413       -0.0063291334        0.1773465403       -0.0089507463
         312        58(4)  60(4)        0.1723053590       -0.0138422556        0.2436765755       -0.0195759057

      309 elements with absolute value ≤ 9.50D-02 not printed.

 The numbers in parenthesis give the orbital symmetry.

     Configuration operator symmetry = 1
     >> NO ELEMENTS <<


                            PBHT MO Overlap Diagnostic
                            --------------------------

  Reference: MJG Peach, P Benfield, T Helgaker, and DJ Tozer.
             J Chem Phys 128, 044118 (2008)


  The dominant contributions:

      I    A    K_IA      K_AI   <|I|*|A|> <I^2*A^2>    Weight   Contrib

     26   28 -0.671967 -0.013517  0.828442  0.685716  0.433556  0.359176
     27   30  0.125403 -0.006329  0.804718  0.712661  0.017353  0.013965
     58   60  0.172305 -0.013842  0.828429  0.691020  0.034651  0.028706

@ Overlap diagnostic LAMBDA =    0.8259


 Time used in polarization propagator calculation is     30.77 CPU seconds for symmetry 1


 >>>>>>>>>> Linear response calculation
 >>>>>>>>>> Symmetry of excitation/property operator(s)    2  ( Au )

 Number of excitations of this symmetry            5
 Number of response properties of this symmetry    0
 Number of C6/C8 properties of this symmetry       0


 Perturbation symmetry.     KSYMOP:       2
 Perturbation spin symmetry.TRPLET:       F
 Orbital variables.         KZWOPT:     125
 Configuration variables.   KZCONF:       0
 Total number of variables. KZVAR :     125
 Electrons in DFTMOMO:   69.99998079666994

 >>> IN RSPPP:
  THCPP,MAXRM    1.0000000000000000E-003         600
  KSYMOP,NGPPP(KSYMOP)            2           1
  LWRK ,LWRK1     63996010    62907010
  KEXCNV,NSIM,LWRK2            5           5     1096801



 <<< EXCITATION ENERGIES AND TRANSITION MOMENT CALCULATION (MCTDHF) >>>

 Operator symmetry = 2  ( Au ); triplet =   F

           0  START configuration VECTORS USING LOWEST DIAGONAL HESSIAN ELEMENTS
           5  START orbital VECTORS

 ** RSPCTL MICROITERATION NUMBER    1

      Root  Residual tot.,    conf., and orb.    Bnorm      Eigenvalue
      ----------------------------------------------------------------
         1    3.15128D-02  0.00D+00  3.15D-02  7.07D-01    2.83105D-01
         2    3.84210D-02  0.00D+00  3.84D-02  7.07D-01    2.89662D-01
         3    3.44059D-02  0.00D+00  3.44D-02  7.07D-01    3.29227D-01
         4    3.40149D-02  0.00D+00  3.40D-02  7.07D-01    3.34595D-01
         5    3.24838D-02  0.00D+00  3.25D-02  7.07D-01    3.47814D-01

 ** RSPCTL MICROITERATION NUMBER    2

      Root  Residual tot.,    conf., and orb.    Bnorm      Eigenvalue
      ----------------------------------------------------------------
         1    4.35424D-03  0.00D+00  4.35D-03  7.07D-01    2.80844D-01
         2    8.40979D-03  0.00D+00  8.41D-03  7.07D-01    2.87262D-01
         3    9.42476D-03  0.00D+00  9.42D-03  7.07D-01    3.27378D-01
         4    7.57873D-03  0.00D+00  7.58D-03  7.07D-01    3.31584D-01
         5    1.18673D-02  0.00D+00  1.19D-02  7.07D-01    3.42551D-01

 ** RSPCTL MICROITERATION NUMBER    3

      Root  Residual tot.,    conf., and orb.    Bnorm      Eigenvalue
      ----------------------------------------------------------------
         1    3.64598D-04  0.00D+00  3.65D-04  7.07D-01    2.80828D-01
         2    1.00738D-03  0.00D+00  1.01D-03  7.07D-01    2.87197D-01
         3    1.16529D-03  0.00D+00  1.17D-03  7.07D-01    3.27289D-01
         4    1.04923D-03  0.00D+00  1.05D-03  7.07D-01    3.31522D-01
         5    2.30993D-03  0.00D+00  2.31D-03  7.07D-01    3.42246D-01

 ** RSPCTL MICROITERATION NUMBER    4

      Root  Residual tot.,    conf., and orb.    Bnorm      Eigenvalue
      ----------------------------------------------------------------
         1    2.44022D-04  0.00D+00  2.44D-04  7.07D-01    2.80828D-01
         2    1.46533D-04  0.00D+00  1.47D-04  7.07D-01    2.87196D-01
         3    1.22947D-04  0.00D+00  1.23D-04  7.07D-01    3.27288D-01
         4    1.42040D-04  0.00D+00  1.42D-04  7.07D-01    3.31521D-01
         5    4.91074D-04  0.00D+00  4.91D-04  7.07D-01    3.42240D-01

 *** THE REQUESTED    5 SOLUTION VECTORS CONVERGED

 Convergence of RSP solution vectors, threshold = 1.00D-03
 ---------------------------------------------------------------
 (dimension of paired reduced space:   38)
 RSP solution vector no.    1; norm of residual   3.45D-04
 RSP solution vector no.    2; norm of residual   2.07D-04
 RSP solution vector no.    3; norm of residual   1.74D-04
 RSP solution vector no.    4; norm of residual   2.01D-04
 RSP solution vector no.    5; norm of residual   6.94D-04

 *** RSPCTL MICROITERATIONS CONVERGED

@ Transition operator type:    ZDIPLEN 
@ STATE NO:    1 *TRANSITION MOMENT: -7.62709554E-04 *ENERGY(eV):   7.6417145    
@ STATE NO:    2 *TRANSITION MOMENT:  4.27759354E-02 *ENERGY(eV):   7.8149893    
@ STATE NO:    3 *TRANSITION MOMENT:  1.63634593E-02 *ENERGY(eV):   8.9059482    
@ STATE NO:    4 *TRANSITION MOMENT:  2.79099952E-04 *ENERGY(eV):   9.0211410    
@ STATE NO:    5 *TRANSITION MOMENT:  2.97090059E-03 *ENERGY(eV):   9.3128302    


 **************************************************************************************
 *** @ Excit. operator sym 2 & ref. state sym 1 => excited state symmetry 2  ( Au ) ***
 **************************************************************************************



 @ Excited state no:    1 in symmetry 2  ( Au )
 ----------------------------------------------

@ Excitation energy :  0.28082785     au
@                      7.6417145     eV;   61634.588     cm-1;   737.31340     kJ / mol

@ Total energy :      -381.76989     au

@ Operator type:    ZDIPLEN 
@ Oscillator strength (LENGTH)   :  1.08909882E-07  (Transition moment : -7.62709554E-04 )

 Eigenvector for state no.  1

     Response orbital operator symmetry = 2
     (only scaled elements abs greater than   10.00 % of max abs value)

      Index(r,s)      r      s        (r s) operator      (s r) operator      (r s) scaled        (s r) scaled
      ----------    -----  -----      --------------      --------------      --------------      --------------
          40        14(1)  28(2)       -0.1579327929        0.0006079598       -0.2233506977        0.0008597850
          43        15(1)  28(2)       -0.6837198233       -0.0017081575       -0.9669258470       -0.0024156995

      123 elements with absolute value ≤ 9.67D-02 not printed.

 The numbers in parenthesis give the orbital symmetry.

     Configuration operator symmetry = 2
     >> NO ELEMENTS <<


                            PBHT MO Overlap Diagnostic
                            --------------------------

  Reference: MJG Peach, P Benfield, T Helgaker, and DJ Tozer.
             J Chem Phys 128, 044118 (2008)


  The dominant contributions:

      I    A    K_IA      K_AI   <|I|*|A|> <I^2*A^2>    Weight   Contrib

     14   28 -0.157933  0.000608  0.546018  0.227914  0.025135  0.013724
     15   28 -0.683720 -0.001708  0.492598  0.193172  0.465140  0.229127

@ Overlap diagnostic LAMBDA =    0.4951


 @ Excited state no:    2 in symmetry 2  ( Au )
 ----------------------------------------------

@ Excitation energy :  0.28719558     au
@                      7.8149893     eV;   63032.144     cm-1;   754.03188     kJ / mol

@ Total energy :      -381.76352     au

@ Operator type:    ZDIPLEN 
@ Oscillator strength (LENGTH)   :  3.50336612E-04  (Transition moment :  4.27759354E-02 )

 Eigenvector for state no.  2

     Response orbital operator symmetry = 2
     (only scaled elements abs greater than   10.00 % of max abs value)

      Index(r,s)      r      s        (r s) operator      (s r) operator      (r s) scaled        (s r) scaled
      ----------    -----  -----      --------------      --------------      --------------      --------------
          40        14(1)  28(2)        0.6841794988        0.0044107417        0.9675759262        0.0062377308
          43        15(1)  28(2)       -0.1561857673       -0.0020270683       -0.2208800304       -0.0028667075

      123 elements with absolute value ≤ 9.68D-02 not printed.

 The numbers in parenthesis give the orbital symmetry.

     Configuration operator symmetry = 2
     >> NO ELEMENTS <<


                            PBHT MO Overlap Diagnostic
                            --------------------------

  Reference: MJG Peach, P Benfield, T Helgaker, and DJ Tozer.
             J Chem Phys 128, 044118 (2008)


  The dominant contributions:

      I    A    K_IA      K_AI   <|I|*|A|> <I^2*A^2>    Weight   Contrib

     14   28  0.684179  0.004411  0.546018  0.227914  0.462086  0.252307
     15   28 -0.156186 -0.002027  0.492598  0.193172  0.023765  0.011707

@ Overlap diagnostic LAMBDA =    0.5427


 @ Excited state no:    3 in symmetry 2  ( Au )
 ----------------------------------------------

@ Excitation energy :  0.32728758     au
@                      8.9059482     eV;   71831.321     cm-1;   859.29342     kJ / mol

@ Total energy :      -381.72343     au

@ Operator type:    ZDIPLEN 
@ Oscillator strength (LENGTH)   :  5.84236268E-05  (Transition moment :  1.63634593E-02 )

 Eigenvector for state no.  3

     Response orbital operator symmetry = 2
     (only scaled elements abs greater than   10.00 % of max abs value)

      Index(r,s)      r      s        (r s) operator      (s r) operator      (r s) scaled        (s r) scaled
      ----------    -----  -----      --------------      --------------      --------------      --------------
          38        13(1)  29(2)        0.0693727332        0.0012002762        0.0981078601        0.0016974470
          41        14(1)  29(2)        0.2270600574        0.0020869103        0.3211114126        0.0029513369
          44        15(1)  29(2)        0.6638246411        0.0039075257        0.9387898105        0.0055260759

      122 elements with absolute value ≤ 9.39D-02 not printed.

 The numbers in parenthesis give the orbital symmetry.

     Configuration operator symmetry = 2
     >> NO ELEMENTS <<


                            PBHT MO Overlap Diagnostic
                            --------------------------

  Reference: MJG Peach, P Benfield, T Helgaker, and DJ Tozer.
             J Chem Phys 128, 044118 (2008)


  The dominant contributions:

      I    A    K_IA      K_AI   <|I|*|A|> <I^2*A^2>    Weight   Contrib

     14   29  0.227060  0.002087  0.420364  0.187226  0.050613  0.021276
     15   29  0.663825  0.003908  0.442184  0.192045  0.435491  0.192567

@ Overlap diagnostic LAMBDA =    0.4387


 @ Excited state no:    4 in symmetry 2  ( Au )
 ----------------------------------------------

@ Excitation energy :  0.33152084     au
@                      9.0211410     eV;   72760.414     cm-1;   870.40783     kJ / mol

@ Total energy :      -381.71920     au

@ Operator type:    ZDIPLEN 
@ Oscillator strength (LENGTH)   :  1.72162714E-08  (Transition moment :  2.79099952E-04 )

 Eigenvector for state no.  4

     Response orbital operator symmetry = 2
     (only scaled elements abs greater than   10.00 % of max abs value)

      Index(r,s)      r      s        (r s) operator      (s r) operator      (r s) scaled        (s r) scaled
      ----------    -----  -----      --------------      --------------      --------------      --------------
          38        13(1)  29(2)       -0.0800474105       -0.0006969371       -0.1132041336       -0.0009856179
          41        14(1)  29(2)        0.6622262017        0.0017819514        0.9365292759        0.0025200598
          44        15(1)  29(2)       -0.2179461480        0.0001484419       -0.3082223984        0.0002099285

      122 elements with absolute value ≤ 9.37D-02 not printed.

 The numbers in parenthesis give the orbital symmetry.

     Configuration operator symmetry = 2
     >> NO ELEMENTS <<


                            PBHT MO Overlap Diagnostic
                            --------------------------

  Reference: MJG Peach, P Benfield, T Helgaker, and DJ Tozer.
             J Chem Phys 128, 044118 (2008)


  The dominant contributions:

      I    A    K_IA      K_AI   <|I|*|A|> <I^2*A^2>    Weight   Contrib

     14   29  0.662226  0.001782  0.420364  0.187226  0.436187  0.183357
     15   29 -0.217946  0.000148  0.442184  0.192045  0.047565  0.021033

@ Overlap diagnostic LAMBDA =    0.4203


 @ Excited state no:    5 in symmetry 2  ( Au )
 ----------------------------------------------

@ Excitation energy :  0.34224022     au
@                      9.3128302     eV;   75113.046     cm-1;   898.55157     kJ / mol

@ Total energy :      -381.70848     au

@ Operator type:    ZDIPLEN 
@ Oscillator strength (LENGTH)   :  2.01379859E-06  (Transition moment :  2.97090059E-03 )

 Eigenvector for state no.  5

     Response orbital operator symmetry = 2
     (only scaled elements abs greater than   10.00 % of max abs value)

      Index(r,s)      r      s        (r s) operator      (s r) operator      (r s) scaled        (s r) scaled
      ----------    -----  -----      --------------      --------------      --------------      --------------
          37        13(1)  28(2)       -0.6705249894       -0.0034149053       -0.9482655339       -0.0048294054
          94        45(3)  59(4)        0.1892782039        0.0030096380        0.2676798030        0.0042562709

      123 elements with absolute value ≤ 9.48D-02 not printed.

 The numbers in parenthesis give the orbital symmetry.

     Configuration operator symmetry = 2
     >> NO ELEMENTS <<


                            PBHT MO Overlap Diagnostic
                            --------------------------

  Reference: MJG Peach, P Benfield, T Helgaker, and DJ Tozer.
             J Chem Phys 128, 044118 (2008)


  The dominant contributions:

      I    A    K_IA      K_AI   <|I|*|A|> <I^2*A^2>    Weight   Contrib

     13   28 -0.670525 -0.003415  0.488389  0.190857  0.445036  0.217351
     45   59  0.189278  0.003010  0.494991  0.195913  0.034696  0.017174

@ Overlap diagnostic LAMBDA =    0.4887


 Time used in polarization propagator calculation is     21.79 CPU seconds for symmetry 2


 >>>>>>>>>> Linear response calculation
 >>>>>>>>>> Symmetry of excitation/property operator(s)    3  ( Bu )

 Number of excitations of this symmetry            5
 Number of response properties of this symmetry    0
 Number of C6/C8 properties of this symmetry       0


 Perturbation symmetry.     KSYMOP:       3
 Perturbation spin symmetry.TRPLET:       F
 Orbital variables.         KZWOPT:     313
 Configuration variables.   KZCONF:       0
 Total number of variables. KZVAR :     313
 Electrons in DFTMOMO:   69.99998079666994

 >>> IN RSPPP:
  THCPP,MAXRM    1.0000000000000000E-003         600
  KSYMOP,NGPPP(KSYMOP)            3           2
  LWRK ,LWRK1     63996010    62907010
  KEXCNV,NSIM,LWRK2            5           5     1097553



 <<< EXCITATION ENERGIES AND TRANSITION MOMENT CALCULATION (MCTDHF) >>>

 Operator symmetry = 3  ( Bu ); triplet =   F

           0  START configuration VECTORS USING LOWEST DIAGONAL HESSIAN ELEMENTS
           5  START orbital VECTORS

 ** RSPCTL MICROITERATION NUMBER    1

      Root  Residual tot.,    conf., and orb.    Bnorm      Eigenvalue
      ----------------------------------------------------------------
         1    3.37393D-02  0.00D+00  3.37D-02  7.07D-01    1.97581D-01
         2    2.61375D-01  0.00D+00  2.61D-01  7.31D-01    2.21498D-01
         3    3.04504D-01  0.00D+00  3.05D-01  7.35D-01    2.92058D-01
         4    3.17837D-01  0.00D+00  3.18D-01  7.16D-01    3.18691D-01
         5    3.57904D-01  0.00D+00  3.58D-01  7.38D-01    3.58204D-01

 ** RSPCTL MICROITERATION NUMBER    2

      Root  Residual tot.,    conf., and orb.    Bnorm      Eigenvalue
      ----------------------------------------------------------------
         1    1.25762D-02  0.00D+00  1.26D-02  7.08D-01    1.96220D-01
         2    4.46028D-02  0.00D+00  4.46D-02  7.21D-01    1.98399D-01
         3    2.56325D-02  0.00D+00  2.56D-02  7.20D-01    2.49401D-01
         4    7.55394D-02  0.00D+00  7.55D-02  7.08D-01    2.81833D-01
         5    1.27798D-01  0.00D+00  1.28D-01  7.20D-01    3.11392D-01

 ** RSPCTL MICROITERATION NUMBER    3

      Root  Residual tot.,    conf., and orb.    Bnorm      Eigenvalue
      ----------------------------------------------------------------
         1    3.68053D-03  0.00D+00  3.68D-03  7.10D-01    1.96101D-01
         2    8.95282D-03  0.00D+00  8.95D-03  7.20D-01    1.97466D-01
         3    5.92665D-03  0.00D+00  5.93D-03  7.20D-01    2.48858D-01
         4    1.90435D-02  0.00D+00  1.90D-02  7.09D-01    2.77647D-01
         5    5.12729D-02  0.00D+00  5.13D-02  7.20D-01    2.98919D-01

 ** RSPCTL MICROITERATION NUMBER    4

      Root  Residual tot.,    conf., and orb.    Bnorm      Eigenvalue
      ----------------------------------------------------------------
         1    3.98020D-04  0.00D+00  3.98D-04  7.10D-01    1.96094D-01
         2    9.32750D-04  0.00D+00  9.33D-04  7.20D-01    1.97423D-01
         3    4.40074D-04  0.00D+00  4.40D-04  7.20D-01    2.48835D-01
         4    2.15577D-03  0.00D+00  2.16D-03  7.08D-01    2.77386D-01
         5    1.52325D-02  0.00D+00  1.52D-02  7.21D-01    2.95915D-01

 ** RSPCTL MICROITERATION NUMBER    5

      Root  Residual tot.,    conf., and orb.    Bnorm      Eigenvalue
      ----------------------------------------------------------------
         1    6.75911D-05  0.00D+00  6.76D-05  7.10D-01    1.96094D-01
         2    9.81319D-05  0.00D+00  9.81D-05  7.20D-01    1.97423D-01
         3    2.06456D-04  0.00D+00  2.06D-04  7.20D-01    2.48835D-01
         4    3.10895D-04  0.00D+00  3.11D-04  7.08D-01    2.77382D-01
         5    1.89968D-03  0.00D+00  1.90D-03  7.21D-01    2.95751D-01

 ** RSPCTL MICROITERATION NUMBER    6

      Root  Residual tot.,    conf., and orb.    Bnorm      Eigenvalue
      ----------------------------------------------------------------
         1    5.16461D-05  0.00D+00  5.16D-05  7.10D-01    1.96094D-01
         2    3.20367D-05  0.00D+00  3.20D-05  7.20D-01    1.97423D-01
         3    2.07424D-04  0.00D+00  2.07D-04  7.20D-01    2.48835D-01
         4    1.34863D-04  0.00D+00  1.35D-04  7.08D-01    2.77382D-01
         5    2.71375D-04  0.00D+00  2.71D-04  7.21D-01    2.95748D-01

 *** THE REQUESTED    5 SOLUTION VECTORS CONVERGED

 Convergence of RSP solution vectors, threshold = 1.00D-03
 ---------------------------------------------------------------
 (dimension of paired reduced space:   48)
 RSP solution vector no.    1; norm of residual   7.27D-05
 RSP solution vector no.    2; norm of residual   4.45D-05
 RSP solution vector no.    3; norm of residual   2.88D-04
 RSP solution vector no.    4; norm of residual   1.90D-04
 RSP solution vector no.    5; norm of residual   3.76D-04

 *** RSPCTL MICROITERATIONS CONVERGED

@ Transition operator type:    XDIPLEN 
@ STATE NO:    1 *TRANSITION MOMENT:  0.26148547     *ENERGY(eV):   5.3359879    
@ STATE NO:    2 *TRANSITION MOMENT: -0.77758051     *ENERGY(eV):   5.3721492    
@ STATE NO:    3 *TRANSITION MOMENT: -0.75482467     *ENERGY(eV):   6.7711322    
@ STATE NO:    4 *TRANSITION MOMENT: -2.89375347E-02 *ENERGY(eV):   7.5479567    
@ STATE NO:    5 *TRANSITION MOMENT:  0.61094242     *ENERGY(eV):   8.0477216    

@ Transition operator type:    YDIPLEN 
@ STATE NO:    1 *TRANSITION MOMENT:   1.0785723     *ENERGY(eV):   5.3359879    
@ STATE NO:    2 *TRANSITION MOMENT:  -2.1410238     *ENERGY(eV):   5.3721492    
@ STATE NO:    3 *TRANSITION MOMENT:  0.72393812     *ENERGY(eV):   6.7711322    
@ STATE NO:    4 *TRANSITION MOMENT:  0.14867266     *ENERGY(eV):   7.5479567    
@ STATE NO:    5 *TRANSITION MOMENT:   1.6481408     *ENERGY(eV):   8.0477216    


 **************************************************************************************
 *** @ Excit. operator sym 3 & ref. state sym 1 => excited state symmetry 3  ( Bu ) ***
 **************************************************************************************



 @ Excited state no:    1 in symmetry 3  ( Bu )
 ----------------------------------------------

@ Excitation energy :  0.19609395     au
@                      5.3359879     eV;   43037.648     cm-1;   514.84460     kJ / mol

@ Total energy :      -381.85462     au

@ Operator type:    XDIPLEN 
@ Oscillator strength (LENGTH)   :  8.93857023E-03  (Transition moment :  0.26148547     )

@ Operator type:    YDIPLEN 
@ Oscillator strength (LENGTH)   :  0.15207977      (Transition moment :   1.0785723     )

 Eigenvector for state no.  1

     Response orbital operator symmetry = 3
     (only scaled elements abs greater than   10.00 % of max abs value)

      Index(r,s)      r      s        (r s) operator      (s r) operator      (r s) scaled        (s r) scaled
      ----------    -----  -----      --------------      --------------      --------------      --------------
         308        57(4)  28(2)        0.4829453951       -0.0024873544        0.6829879277       -0.0035176504
         311        58(4)  28(2)       -0.3018052466       -0.0362550847       -0.4268170729       -0.0512724325
         312        58(4)  29(2)       -0.4150042443        0.0128104257       -0.5869046308        0.0181166778

      310 elements with absolute value ≤ 6.83D-02 not printed.

 The numbers in parenthesis give the orbital symmetry.

     Configuration operator symmetry = 3
     >> NO ELEMENTS <<


                            PBHT MO Overlap Diagnostic
                            --------------------------

  Reference: MJG Peach, P Benfield, T Helgaker, and DJ Tozer.
             J Chem Phys 128, 044118 (2008)


  The dominant contributions:

      I    A    K_IA      K_AI   <|I|*|A|> <I^2*A^2>    Weight   Contrib

     57   28  0.482945 -0.002487  0.510408  0.314081  0.235645  0.120275
     58   28 -0.301805 -0.036255  0.923217  0.946907  0.070517  0.065102
     58   29 -0.415004  0.012810  0.531994  0.308755  0.183025  0.097368

@ Overlap diagnostic LAMBDA =    0.5793


 @ Excited state no:    2 in symmetry 3  ( Bu )
 ----------------------------------------------

@ Excitation energy :  0.19742286     au
@                      5.3721492     eV;   43329.308     cm-1;   518.33363     kJ / mol

@ Total energy :      -381.85329     au

@ Operator type:    XDIPLEN 
@ Oscillator strength (LENGTH)   :  7.95787126E-02  (Transition moment : -0.77758051     )

@ Operator type:    YDIPLEN 
@ Oscillator strength (LENGTH)   :  0.60332203      (Transition moment :  -2.1410238     )

 Eigenvector for state no.  2

     Response orbital operator symmetry = 3
     (only scaled elements abs greater than   10.00 % of max abs value)

      Index(r,s)      r      s        (r s) operator      (s r) operator      (r s) scaled        (s r) scaled
      ----------    -----  -----      --------------      --------------      --------------      --------------
         308        57(4)  28(2)        0.2524950635        0.0012859449        0.3570819433        0.0018186007
         311        58(4)  28(2)        0.6363948746        0.0791778331        0.8999982627        0.1119743654
         312        58(4)  29(2)       -0.1693674766        0.0062667630       -0.2395217824        0.0088625412

      310 elements with absolute value ≤ 9.00D-02 not printed.

 The numbers in parenthesis give the orbital symmetry.

     Configuration operator symmetry = 3
     >> NO ELEMENTS <<


                            PBHT MO Overlap Diagnostic
                            --------------------------

  Reference: MJG Peach, P Benfield, T Helgaker, and DJ Tozer.
             J Chem Phys 128, 044118 (2008)


  The dominant contributions:

      I    A    K_IA      K_AI   <|I|*|A|> <I^2*A^2>    Weight   Contrib

     57   28  0.252495  0.001286  0.510408  0.314081  0.063106  0.032210
     58   28  0.636395  0.079178  0.923217  0.946907  0.310491  0.286651
     58   29 -0.169367  0.006267  0.531994  0.308755  0.030847  0.016411

@ Overlap diagnostic LAMBDA =    0.8273


 @ Excited state no:    3 in symmetry 3  ( Bu )
 ----------------------------------------------

@ Excitation energy :  0.24883454     au
@                      6.7711322     eV;   54612.868     cm-1;   653.31498     kJ / mol

@ Total energy :      -381.80188     au

@ Operator type:    XDIPLEN 
@ Oscillator strength (LENGTH)   :  9.45173584E-02  (Transition moment : -0.75482467     )

@ Operator type:    YDIPLEN 
@ Oscillator strength (LENGTH)   :  8.69405312E-02  (Transition moment :  0.72393812     )

 Eigenvector for state no.  3

     Response orbital operator symmetry = 3
     (only scaled elements abs greater than   10.00 % of max abs value)

      Index(r,s)      r      s        (r s) operator      (s r) operator      (r s) scaled        (s r) scaled
      ----------    -----  -----      --------------      --------------      --------------      --------------
         306        56(4)  29(2)       -0.1468747920        0.0293810380       -0.2077123228        0.0415510624
         308        57(4)  28(2)        0.4289648666        0.0551860422        0.6066479321        0.0780448493
         310        57(4)  30(2)        0.1175145788       -0.0287910862        0.1661907112       -0.0407167446
         312        58(4)  29(2)        0.5304507019        0.0529434917        0.7501705768        0.0748734040

      309 elements with absolute value ≤ 7.50D-02 not printed.

 The numbers in parenthesis give the orbital symmetry.

     Configuration operator symmetry = 3
     >> NO ELEMENTS <<


                            PBHT MO Overlap Diagnostic
                            --------------------------

  Reference: MJG Peach, P Benfield, T Helgaker, and DJ Tozer.
             J Chem Phys 128, 044118 (2008)


  The dominant contributions:

      I    A    K_IA      K_AI   <|I|*|A|> <I^2*A^2>    Weight   Contrib

     56   29 -0.146875  0.029381  0.375526  0.130681  0.031066  0.011666
     57   28  0.428965  0.055186  0.510408  0.314081  0.139711  0.071309
     57   30  0.117515 -0.028791  0.361656  0.126912  0.021405  0.007741
     58   29  0.530451  0.052943  0.531994  0.308755  0.228013  0.121302

@ Overlap diagnostic LAMBDA =    0.5120


 @ Excited state no:    4 in symmetry 3  ( Bu )
 ----------------------------------------------

@ Excitation energy :  0.27738231     au
@                      7.5479567     eV;   60878.380     cm-1;   728.26715     kJ / mol

@ Total energy :      -381.77333     au

@ Operator type:    XDIPLEN 
@ Oscillator strength (LENGTH)   :  1.54849769E-04  (Transition moment : -2.89375347E-02 )

@ Operator type:    YDIPLEN 
@ Oscillator strength (LENGTH)   :  4.08742410E-03  (Transition moment :  0.14867266     )

 Eigenvector for state no.  4

     Response orbital operator symmetry = 3
     (only scaled elements abs greater than   10.00 % of max abs value)

      Index(r,s)      r      s        (r s) operator      (s r) operator      (r s) scaled        (s r) scaled
      ----------    -----  -----      --------------      --------------      --------------      --------------
         153        27(2)  59(4)        0.1034334067       -0.0082260395        0.1462769266       -0.0116333767
         305        56(4)  28(2)        0.6292923071        0.0113326549        0.8899537154        0.0160267943
         309        57(4)  29(2)        0.1014867355        0.0071696308        0.1435239177        0.0101393891
         313        58(4)  30(2)        0.2845870919       -0.0148250670        0.4024669251       -0.0209658108

      309 elements with absolute value ≤ 8.90D-02 not printed.

 The numbers in parenthesis give the orbital symmetry.

     Configuration operator symmetry = 3
     >> NO ELEMENTS <<


                            PBHT MO Overlap Diagnostic
                            --------------------------

  Reference: MJG Peach, P Benfield, T Helgaker, and DJ Tozer.
             J Chem Phys 128, 044118 (2008)


  The dominant contributions:

      I    A    K_IA      K_AI   <|I|*|A|> <I^2*A^2>    Weight   Contrib

     27   59  0.103433 -0.008226  0.948466  0.944335  0.012468  0.011825
     56   28  0.629292  0.011333  0.883156  0.788668  0.381874  0.337254
     58   30  0.284587 -0.014825  0.886718  0.787662  0.089648  0.079492

@ Overlap diagnostic LAMBDA =    0.8846


 @ Excited state no:    5 in symmetry 3  ( Bu )
 ----------------------------------------------

@ Excitation energy :  0.29574833     au
@                      8.0477216     eV;   64909.256     cm-1;   776.48713     kJ / mol

@ Total energy :      -381.75497     au

@ Operator type:    XDIPLEN 
@ Oscillator strength (LENGTH)   :  7.35921693E-02  (Transition moment :  0.61094242     )

@ Operator type:    YDIPLEN 
@ Oscillator strength (LENGTH)   :  0.53557422      (Transition moment :   1.6481408     )

 Eigenvector for state no.  5

     Response orbital operator symmetry = 3
     (only scaled elements abs greater than   10.00 % of max abs value)

      Index(r,s)      r      s        (r s) operator      (s r) operator      (r s) scaled        (s r) scaled
      ----------    -----  -----      --------------      --------------      --------------      --------------
         151        26(2)  59(4)        0.0917625483       -0.0174798954        0.1297718403       -0.0247203052
         153        27(2)  59(4)       -0.1924082337       -0.0039986639       -0.2721063336       -0.0056549648
         309        57(4)  29(2)        0.6491738779        0.0728699733        0.9180705025        0.1030537045
         311        58(4)  28(2)       -0.0795395335       -0.0341033645       -0.1124858870       -0.0482294406
         313        58(4)  30(2)       -0.1421272494       -0.0000237968       -0.2009982837       -0.0000336538

      308 elements with absolute value ≤ 9.18D-02 not printed.

 The numbers in parenthesis give the orbital symmetry.

     Configuration operator symmetry = 3
     >> NO ELEMENTS <<


                            PBHT MO Overlap Diagnostic
                            --------------------------

  Reference: MJG Peach, P Benfield, T Helgaker, and DJ Tozer.
             J Chem Phys 128, 044118 (2008)


  The dominant contributions:

      I    A    K_IA      K_AI   <|I|*|A|> <I^2*A^2>    Weight   Contrib

     26   59  0.091763 -0.017480  0.609922  0.290911  0.011934  0.007279
     27   59 -0.192408 -0.003999  0.948466  0.944335  0.035498  0.033669
     57   29  0.649174  0.072870  0.954643  0.954693  0.332126  0.317062
     58   30 -0.142127 -0.000024  0.886718  0.787662  0.020193  0.017906

@ Overlap diagnostic LAMBDA =    0.9221


 Time used in polarization propagator calculation is     33.74 CPU seconds for symmetry 3


 >>>>>>>>>> Linear response calculation
 >>>>>>>>>> Symmetry of excitation/property operator(s)    4  ( Bg )

 Number of excitations of this symmetry            5
 Number of response properties of this symmetry    0
 Number of C6/C8 properties of this symmetry       0


 Perturbation symmetry.     KSYMOP:       4
 Perturbation spin symmetry.TRPLET:       F
 Orbital variables.         KZWOPT:     125
 Configuration variables.   KZCONF:       0
 Total number of variables. KZVAR :     125
 Electrons in DFTMOMO:   69.99998079666994

 >>> IN RSPPP:
  THCPP,MAXRM    1.0000000000000000E-003         600
  KSYMOP,NGPPP(KSYMOP)            4           0
  LWRK ,LWRK1     63996010    62907010
  KEXCNV,NSIM,LWRK2            5           5     1089601



 <<< EXCITATION ENERGIES AND TRANSITION MOMENT CALCULATION (MCTDHF) >>>

 Operator symmetry = 4  ( Bg ); triplet =   F

           0  START configuration VECTORS USING LOWEST DIAGONAL HESSIAN ELEMENTS
           5  START orbital VECTORS

 ** RSPCTL MICROITERATION NUMBER    1

      Root  Residual tot.,    conf., and orb.    Bnorm      Eigenvalue
      ----------------------------------------------------------------
         1    3.15725D-02  0.00D+00  3.16D-02  7.07D-01    3.08744D-01
         2    4.28019D-02  0.00D+00  4.28D-02  7.07D-01    3.44118D-01
         3    2.75368D-02  0.00D+00  2.75D-02  7.07D-01    3.63148D-01
         4    1.91438D-02  0.00D+00  1.91D-02  7.07D-01    3.66593D-01
         5    2.68818D-02  0.00D+00  2.69D-02  7.07D-01    3.68683D-01

 ** RSPCTL MICROITERATION NUMBER    2

      Root  Residual tot.,    conf., and orb.    Bnorm      Eigenvalue
      ----------------------------------------------------------------
         1    7.72345D-03  0.00D+00  7.72D-03  7.07D-01    3.06621D-01
         2    1.16013D-02  0.00D+00  1.16D-02  7.07D-01    3.40061D-01
         3    8.71636D-03  0.00D+00  8.72D-03  7.07D-01    3.60335D-01
         4    1.17828D-02  0.00D+00  1.18D-02  7.07D-01    3.64402D-01
         5    9.81392D-03  0.00D+00  9.81D-03  7.07D-01    3.66187D-01

 ** RSPCTL MICROITERATION NUMBER    3

      Root  Residual tot.,    conf., and orb.    Bnorm      Eigenvalue
      ----------------------------------------------------------------
         1    7.98858D-04  0.00D+00  7.99D-04  7.07D-01    3.06569D-01
         2    1.57155D-03  0.00D+00  1.57D-03  7.07D-01    3.39887D-01
         3    4.09802D-03  0.00D+00  4.10D-03  7.07D-01    3.60030D-01
         4    7.94143D-03  0.00D+00  7.94D-03  7.07D-01    3.63583D-01
         5    4.49592D-03  0.00D+00  4.50D-03  7.07D-01    3.65570D-01

 ** RSPCTL MICROITERATION NUMBER    4

      Root  Residual tot.,    conf., and orb.    Bnorm      Eigenvalue
      ----------------------------------------------------------------
         1    1.33527D-04  0.00D+00  1.34D-04  7.07D-01    3.06568D-01
         2    3.41271D-04  0.00D+00  3.41D-04  7.07D-01    3.39882D-01
         3    1.22531D-03  0.00D+00  1.23D-03  7.07D-01    3.59990D-01
         4    1.64470D-03  0.00D+00  1.64D-03  7.07D-01    3.63496D-01
         5    9.77388D-04  0.00D+00  9.77D-04  7.07D-01    3.65539D-01

 ** RSPCTL MICROITERATION NUMBER    5

      Root  Residual tot.,    conf., and orb.    Bnorm      Eigenvalue
      ----------------------------------------------------------------
         1    9.41980D-05  0.00D+00  9.42D-05  7.07D-01    3.06568D-01
         2    2.13273D-04  0.00D+00  2.13D-04  7.07D-01    3.39882D-01
         3    2.17115D-04  0.00D+00  2.17D-04  7.07D-01    3.59987D-01
         4    2.45198D-04  0.00D+00  2.45D-04  7.07D-01    3.63491D-01
         5    1.86810D-04  0.00D+00  1.87D-04  7.07D-01    3.65538D-01

 *** THE REQUESTED    5 SOLUTION VECTORS CONVERGED

 Convergence of RSP solution vectors, threshold = 1.00D-03
 ---------------------------------------------------------------
 (dimension of paired reduced space:   46)
 RSP solution vector no.    1; norm of residual   1.33D-04
 RSP solution vector no.    2; norm of residual   3.02D-04
 RSP solution vector no.    3; norm of residual   3.07D-04
 RSP solution vector no.    4; norm of residual   3.47D-04
 RSP solution vector no.    5; norm of residual   2.64D-04

 *** RSPCTL MICROITERATIONS CONVERGED


 **************************************************************************************
 *** @ Excit. operator sym 4 & ref. state sym 1 => excited state symmetry 4  ( Bg ) ***
 **************************************************************************************



 @ Excited state no:    1 in symmetry 4  ( Bg )
 ----------------------------------------------

@ Excitation energy :  0.30656801     au
@                      8.3421400     eV;   67283.901     cm-1;   804.89419     kJ / mol

@ Total energy :      -381.74415     au

 Eigenvector for state no.  1

     Response orbital operator symmetry = 4
     (only scaled elements abs greater than   10.00 % of max abs value)

      Index(r,s)      r      s        (r s) operator      (s r) operator      (r s) scaled        (s r) scaled
      ----------    -----  -----      --------------      --------------      --------------      --------------
          29        15(1)  59(4)        0.1136374944        0.0020238274        0.1607076857        0.0028621241
          93        45(3)  28(2)        0.6892799805        0.0037776889        0.9747890967        0.0053424588

      123 elements with absolute value ≤ 9.75D-02 not printed.

 The numbers in parenthesis give the orbital symmetry.

     Configuration operator symmetry = 4
     >> NO ELEMENTS <<


                            PBHT MO Overlap Diagnostic
                            --------------------------

  Reference: MJG Peach, P Benfield, T Helgaker, and DJ Tozer.
             J Chem Phys 128, 044118 (2008)


  The dominant contributions:

      I    A    K_IA      K_AI   <|I|*|A|> <I^2*A^2>    Weight   Contrib

     15   59  0.113637  0.002024  0.409016  0.100783  0.012458  0.005095
     45   28  0.689280  0.003778  0.505620  0.211490  0.469913  0.237597

@ Overlap diagnostic LAMBDA =    0.5029


 @ Excited state no:    2 in symmetry 4  ( Bg )
 ----------------------------------------------

@ Excitation energy :  0.33988168     au
@                      9.2486509     eV;   74595.405     cm-1;   892.35921     kJ / mol

@ Total energy :      -381.71083     au

 Eigenvector for state no.  2

     Response orbital operator symmetry = 4
     (only scaled elements abs greater than   10.00 % of max abs value)

      Index(r,s)      r      s        (r s) operator      (s r) operator      (r s) scaled        (s r) scaled
      ----------    -----  -----      --------------      --------------      --------------      --------------
          23        12(1)  59(4)        0.0810540241        0.0007677246        0.1146277002        0.0010857266
          27        14(1)  59(4)       -0.2041501520       -0.0017934530       -0.2887119137       -0.0025363256
          29        15(1)  59(4)       -0.1207163688        0.0002999130       -0.1707187260        0.0004241410
          87        43(3)  28(2)        0.0730296434        0.0002311112        0.1032795122        0.0003268406
          90        44(3)  28(2)        0.6511379330        0.0025080150        0.9208480959        0.0035468689

      120 elements with absolute value ≤ 9.21D-02 not printed.

 The numbers in parenthesis give the orbital symmetry.

     Configuration operator symmetry = 4
     >> NO ELEMENTS <<


                            PBHT MO Overlap Diagnostic
                            --------------------------

  Reference: MJG Peach, P Benfield, T Helgaker, and DJ Tozer.
             J Chem Phys 128, 044118 (2008)


  The dominant contributions:

      I    A    K_IA      K_AI   <|I|*|A|> <I^2*A^2>    Weight   Contrib

     14   59 -0.204150 -0.001793  0.456518  0.150046  0.040948  0.018694
     15   59 -0.120716  0.000300  0.409016  0.100783  0.014645  0.005990
     44   28  0.651138  0.002508  0.563887  0.246550  0.420721  0.237239

@ Overlap diagnostic LAMBDA =    0.5469


 @ Excited state no:    3 in symmetry 4  ( Bg )
 ----------------------------------------------

@ Excitation energy :  0.35998709     au
@                      9.7957471     eV;   79008.034     cm-1;   945.14597     kJ / mol

@ Total energy :      -381.69073     au

 Eigenvector for state no.  3

     Response orbital operator symmetry = 4
     (only scaled elements abs greater than   10.00 % of max abs value)

      Index(r,s)      r      s        (r s) operator      (s r) operator      (r s) scaled        (s r) scaled
      ----------    -----  -----      --------------      --------------      --------------      --------------
          27        14(1)  59(4)        0.1949903465        0.0010914964        0.2757579925        0.0015436090
          29        15(1)  59(4)       -0.5899946157       -0.0015551417       -0.8343783872       -0.0021993024
          87        43(3)  28(2)        0.1321654667        0.0008653937        0.1869101954        0.0012238515
          90        44(3)  28(2)       -0.0717076307       -0.0009486026       -0.1014099039       -0.0013415267
          93        45(3)  28(2)        0.1193956333       -0.0015829065        0.1688509239       -0.0022385678
          94        45(3)  29(2)       -0.2447872768       -0.0008327833       -0.3461814867       -0.0011777335
          95        45(3)  30(2)       -0.0724140473       -0.0006776092       -0.1024089278       -0.0009582842

      118 elements with absolute value ≤ 8.34D-02 not printed.

 The numbers in parenthesis give the orbital symmetry.

     Configuration operator symmetry = 4
     >> NO ELEMENTS <<


                            PBHT MO Overlap Diagnostic
                            --------------------------

  Reference: MJG Peach, P Benfield, T Helgaker, and DJ Tozer.
             J Chem Phys 128, 044118 (2008)


  The dominant contributions:

      I    A    K_IA      K_AI   <|I|*|A|> <I^2*A^2>    Weight   Contrib

     14   59  0.194990  0.001091  0.456518  0.150046  0.037597  0.017164
     15   59 -0.589995 -0.001555  0.409016  0.100783  0.346261  0.141626
     43   28  0.132165  0.000865  0.395238  0.108285  0.017240  0.006814
     45   28  0.119396 -0.001583  0.505620  0.211490  0.014636  0.007400
     45   29 -0.244787 -0.000833  0.202128  0.041227  0.059514  0.012029

@ Overlap diagnostic LAMBDA =    0.3941


 @ Excited state no:    4 in symmetry 4  ( Bg )
 ----------------------------------------------

@ Excitation energy :  0.36349076     au
@                      9.8910866     eV;   79776.999     cm-1;   954.34483     kJ / mol

@ Total energy :      -381.68723     au

 Eigenvector for state no.  4

     Response orbital operator symmetry = 4
     (only scaled elements abs greater than   10.00 % of max abs value)

      Index(r,s)      r      s        (r s) operator      (s r) operator      (r s) scaled        (s r) scaled
      ----------    -----  -----      --------------      --------------      --------------      --------------
          27        14(1)  59(4)        0.5370288302        0.0016002552        0.7594734551        0.0022631025
          81        41(3)  28(2)       -0.0555711272       -0.0015391421       -0.0785894418       -0.0021766756
          87        43(3)  28(2)       -0.2909882204       -0.0015665871       -0.4115194878       -0.0022154888
          90        44(3)  28(2)        0.2144421174       -0.0000782732        0.3032669508       -0.0001106950
          91        44(3)  29(2)        0.0636758942        0.0010494164        0.0900513132        0.0014840989
          94        45(3)  29(2)        0.2444764011        0.0007974457        0.3457418421        0.0011277585

      119 elements with absolute value ≤ 7.59D-02 not printed.

 The numbers in parenthesis give the orbital symmetry.

     Configuration operator symmetry = 4
     >> NO ELEMENTS <<


                            PBHT MO Overlap Diagnostic
                            --------------------------

  Reference: MJG Peach, P Benfield, T Helgaker, and DJ Tozer.
             J Chem Phys 128, 044118 (2008)


  The dominant contributions:

      I    A    K_IA      K_AI   <|I|*|A|> <I^2*A^2>    Weight   Contrib

     14   59  0.537029  0.001600  0.456518  0.150046  0.286684  0.130876
     43   28 -0.290988 -0.001567  0.395238  0.108285  0.083765  0.033107
     44   28  0.214442 -0.000078  0.563887  0.246550  0.046019  0.025950
     45   29  0.244476  0.000797  0.202128  0.041227  0.059379  0.012002

@ Overlap diagnostic LAMBDA =    0.4265


 @ Excited state no:    5 in symmetry 4  ( Bg )
 ----------------------------------------------

@ Excitation energy :  0.36553795     au
@                      9.9467935     eV;   80226.305     cm-1;   959.71973     kJ / mol

@ Total energy :      -381.68518     au

 Eigenvector for state no.  5

     Response orbital operator symmetry = 4
     (only scaled elements abs greater than   10.00 % of max abs value)

      Index(r,s)      r      s        (r s) operator      (s r) operator      (r s) scaled        (s r) scaled
      ----------    -----  -----      --------------      --------------      --------------      --------------
          27        14(1)  59(4)       -0.1407273038       -0.0000566988       -0.1990184616       -0.0000801842
          29        15(1)  59(4)       -0.2501902454       -0.0000288028       -0.3538224382       -0.0000407332
          85        42(3)  29(2)       -0.0663441497       -0.0005586436       -0.0938247963       -0.0007900413
          87        43(3)  28(2)        0.1820913457        0.0000682927        0.2575160507        0.0000965805
          90        44(3)  28(2)       -0.0887583934        0.0000911129       -0.1255233237        0.0001288530
          94        45(3)  29(2)        0.6069451126        0.0002912471        0.8583500098        0.0004118856

      119 elements with absolute value ≤ 8.58D-02 not printed.

 The numbers in parenthesis give the orbital symmetry.

     Configuration operator symmetry = 4
     >> NO ELEMENTS <<


                            PBHT MO Overlap Diagnostic
                            --------------------------

  Reference: MJG Peach, P Benfield, T Helgaker, and DJ Tozer.
             J Chem Phys 128, 044118 (2008)


  The dominant contributions:

      I    A    K_IA      K_AI   <|I|*|A|> <I^2*A^2>    Weight   Contrib

     14   59 -0.140727 -0.000057  0.456518  0.150046  0.019788  0.009034
     15   59 -0.250190 -0.000029  0.409016  0.100783  0.062581  0.025597
     43   28  0.182091  0.000068  0.395238  0.108285  0.033132  0.013095
     45   29  0.606945  0.000291  0.202128  0.041227  0.368029  0.074389

@ Overlap diagnostic LAMBDA =    0.2601


 Time used in polarization propagator calculation is     25.26 CPU seconds for symmetry 4

 >>>> Total CPU  time used in RESPONSE:  1 minute  52 seconds
 >>>> Total wall time used in RESPONSE:  1 minute  52 seconds


                   .-------------------------------------------.
                   | End of Dynamic Property Section (RESPONS) |
                   `-------------------------------------------'

 >>>> Total CPU  time used in DALTON:  2 minutes 10 seconds
 >>>> Total wall time used in DALTON:  2 minutes 10 seconds

 
     Date and time (Linux)  : Sun Jan 13 23:31:19 2019
     Host name              : osmium