
                                 *****************
                                 * O   R   C   A *
                                 *****************

           --- An Ab Initio, DFT and Semiempirical electronic structure package ---

                  ########################################################
                  #                         -***-                        #
                  #               Developed by Frank Neese               #
                  #           Lehrstuhl fuer Theoretische Chemie         #
                  #  Institut fuer Physikalische und Theoretische Chemie #
                  #                    Universitaet Bonn                 #
                  #                        Germany                       #
                  #                theochem@thch.uni-bonn.de             #
                  #                                                      #
                  #                   All rights reserved                #
                  #                         -***-                        #
                  ########################################################


                         Program Version 2.6 - Revision 71 -


 With contributions from (in alphabetic order):
   Ute Becker           : Parallelization
   Dmitry Ganyushin     : Spin-Orbit,Spin-Spin,Magnetic field MRCI
   Dimitrios Liakos     : RI-MP2 improvements
   Simone Kossmann      : meta GGA functionals
   Taras Petrenko       : Resonance Raman, ABS,fluorescence,NRVS
   Christoph Riplinger  : Improved optimizer, TS searches
   Frank Wennmohs       : Multiple parts of the code


 We gratefully acknowledge several collegues who have allowed us to
 interface, adapt or use parts of their codes:
   Stefan Grimme                                : VdW corrections, initial TS optimization
                                                  and many helpful discussions :-)
   Markus Reiher, Alexander Wolf and Bernd Hess : otool_dkh (higher order DKH)
   Andreas Klamt, Michael Diedenhofen           : otool_cosmo (COSMO solvation model)
   Alain StAmant                                : redundant internal coordinate setup
   Reinhart Ahlrichs                            : matrix diagonalization, basis sets
   Frank Weinhold                               : gennbo (NPA and NBO analysis)


Your calculation utilizes the basis: Ahlrichs-VDZ
Cite in your paper:
H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).

Your calculation utilizes pol. fcns from basis: Ahlrichs polarization
Cite in your paper:
H - Kr: R. Ahlrichs and coworkers, unpublished

Your calculation utilizes aux bases from the TurboMole library
Cite in your paper:
The Ahlrichs auxiliary basis sets were obtained from the TurboMole
basis set library under ftp.chemie.uni-karlsruhe.de/pub/jbasen
H - Ba; Hf - At:
      1) K. Eichkorn, O. Treutler, H. Ohm, M. Haser and R. Ahlrichs,
         Chem. Phys. Letters 240, 283 (1995).
      2) K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs,
         Theor. Chem. Acc. 97, 119 (1997)
Rb-I are uncontracted bases constructed by FN 'by inspection' (01/2002)

CHECKING CIS OPTIONS
================================================================================
                                       INPUT FILE
================================================================================
NAME = H2O_tddft_abs_cd_spectra.inp
|  1> # 
|  2> # TDDFT calculation for absorption and CD spectra
|  3> # 
|  4> ! RKS RI BP86 SVP SV/J TightSCF
|  5> %method xckernel lda
|  6> end
|  7> # *************************************
|  8> # *** now define the TD-DFT calculation
|  9> # *************************************
| 10> %tddft NRoots 10
| 11> MaxDim 100
| 12> EWin -3,100
| 13> Triplets true
| 14> TDA false
| 15> ETol -1
| 16> RTol 1e-5
| 17> end
| 18> * xyz 0 1 
| 19> O       -1.666704747      0.000000000     -2.277536320
| 20> H       -1.666704747      0.759337000     -1.681493320
| 21> H       -1.666704747     -0.759337000     -1.681493320
| 22> *                           ****END OF INPUT****
================================================================================

                       ****************************
                       * Single Point Calculation *
                       ****************************

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  O    -1.666705    0.000000   -2.277536
  H    -1.666705    0.759337   -1.681493
  H    -1.666705   -0.759337   -1.681493

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB    ZA    FRAG    MASS        X           Y           Z
   0 O   8.0000    0    15.999   -3.149616    0.000000   -4.303920
   1 H   1.0000    0     1.008   -3.149616    1.434939   -3.177562
   2 H   1.0000    0     1.008   -3.149616   -1.434939   -3.177562

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 O     0   0   0   0.000000     0.000     0.000
 H     1   0   0   0.965329     0.000     0.000
 H     1   2   0   0.965329   103.740     0.000

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 O     0   0   0   0.000000     0.000     0.000
 H     1   0   0   1.824207     0.000     0.000
 H     1   2   0   1.824207   103.740     0.000

---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms

 Group   1 Type O  : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
 Group   2 Type H  : 4s1p contracted to 2s1p pattern {31/1}

Atom   0O   basis set group =>   1
Atom   1H   basis set group =>   2
Atom   2H   basis set group =>   2
-------------------------------
AUXILIARY BASIS SET INFORMATION
-------------------------------
There are 2 groups of distinct atoms

 Group   1 Type O  : 8s3p3d1f contracted to 6s3p3d1f pattern {311111/111/111/1}
 Group   2 Type H  : 4s2p contracted to 2s1p pattern {31/2}

Atom   0O   basis set group =>   1
Atom   1H   basis set group =>   2
Atom   2H   basis set group =>   2
------------------------------------------------------------------------------
                           ORCA GTO INTEGRAL CALCULATION
                           -- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------

                         BASIS SET STATISTICS AND STARTUP INFO

Gaussian basis set:
 # of primitive gaussian shells          ...   22
 # of primitive gaussian functions       ...   38
 # of contracted shells                  ...   12
 # of contracted basis functions         ...   24
 Highest angular momentum                ...    2
 Maximum contraction depth               ...    5
Auxiliary gaussian basis set:
 # of primitive gaussian shells          ...   27
 # of primitive gaussian functions       ...   59
 # of contracted shells                  ...   19
 # of contracted aux-basis functions     ...   47
 Highest angular momentum                ...    3
 Maximum contraction depth               ...    3
Ratio of auxiliary to basis functions    ...  1.96
 One Electron integrals                  ... done
 Ordering auxiliary basis shells         ... done
 Integral threshhold             Thresh  ... 3.000e-011
 Primitive cut-off               TCut    ... 3.000e-012
 Pre-screening matrix                    ... done
 Shell pair data                         ... 
 Ordering of the shell pairs             ... done (   0.000 sec) 78 of 78 pairs
 Determination of significant pairs      ... done (   0.000 sec)
 Creation of shell pair data             ... done (   0.000 sec)
 Storage of shell pair data              ... done (   0.000 sec)
 Shell pair data done in (   0.000 sec)
 Computing two index integrals           ... done
 Choleksy decomposition of the V-matrix  ... done


Timings:
 Total evaluation time                   ...   0.078 sec (  0.001 min)
 One electron matrix time                ...   0.016 sec (  0.000 min) = 20.5%
 Schwartz matrix evaluation time         ...   0.000 sec (  0.000 min) =  0.0%
 Two index repulsion integral time       ...   0.000 sec (  0.000 min) =  0.0%
 Cholesky decomposition of V             ...   0.000 sec (  0.000 min) =  0.0%

-------------------------------------------------------------------------------
                                 ORCA SCF
-------------------------------------------------------------------------------

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... P86
 LDA part of GGA corr.  LDAOpt          .... PW91-LDA
 Gradients option       PostSCFGGA      .... off
 RI-approximation to the Coulomb term is turned on
   Number of auxiliary basis functions  .... 47


General Settings:
 Integral files         IntName         .... H2O_tddft_abs_cd_spectra
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....   10
 Basis Dimension        Dim             ....   24
 Nuclear Repulsion      ENuc            ....      9.1193798645 Eh

Convergence Acceleration:
 DIIS                   CNVDIIS         .... on
   Start iteration      DIISMaxIt       ....    12
   Startup error        DIISStart       ....  0.200000
   # of expansion vecs  DIISMaxEq       ....     5
   Bias factor          DIISBfac        ....   1.050
   Max. coefficient     DIISMaxC        ....  10.000
 Newton-Raphson         CNVNR           .... off
 SOSCF                  CNVSOSCF        .... off
 Level Shifting         CNVShift        .... on
   Level shift para.    LevelShift      ....    0.2500
   Turn off err/grad.   ShiftErr        ....    0.0010
 Zerner damping         CNVZerner       .... off
 Static damping         CNVDamp         .... on
   Fraction old density DampFac         ....    0.7000
   Max. Damping (<1)    DampMax         ....    0.9800
   Min. Damping (>=0)   DampMin         ....    0.0000
   Turn off err/grad.   DampErr         ....    0.1000
 Fernandez-Rico         CNVRico         .... off

SCF Procedure:
 Maximum # iterations   MaxIter         ....   125
 SCF integral mode      SCFMode         .... Direct
 Reset frequeny         DirectResetFreq ....    20
 Integral Threshold     Thresh          .... 3.000e-011 Eh
 Primitive CutOff       TCut            .... 3.000e-012 Eh

Convergence Tolerance:
 Convergence Check Mode ConvCheckMode   .... Total+1el-Energy
 Energy Change          TolE            .... 1.000e-007 Eh
 1-El. energy change                    .... 1.000e-004 Eh
 DIIS Error             TolErr          .... 1.000e-006


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 3.797e-002
Time for diagonalization                   ...    0.000 sec
Time for construction of square roots      ...    0.000 sec
Total time needed                          ...    0.000 sec

-------------------
DFT GRID GENERATION
-------------------

General Integration Accuracy     IntAcc      ...  4.340
Radial Grid Type                 RadialGrid  ... Gauss-Chebyshev
Angular Grid (max. acc.)         AngularGrid ... Lebedev-110
Angular grid pruning method      GridPruning ... 3 (G Style)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ...   1.0000e-011
Integration weight cutoff        WCut        ...   1.0000e-014
Grids for H and He will be reduced by one unit

# of grid points (after initial pruning)     ...   3304 (   0.0 sec)
# of grid points (after weights+screening)   ...   3254 (   0.0 sec)
Reduced shell lists constructed in    0.0 sec

Total number of grid points                  ...     3254
Total number of batches                      ...       48
Average number of points per batch           ...       67
Average number of grid points per atom       ...     1085
Average number of shells per batch           ...    11.67 (97.28%)
Average number of basis functions per batch  ...    23.43 (97.62%)
Average number of large shells per batch     ...    11.20 (95.98%)
Average number of large basis fcns per batch ...    22.96 (98.00%)

Time for grid setup =    0.031 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Setting up the integral package                    ... done
Initializing the effective Hamiltonian             ... done
Starting the Coulomb interaction                   ... done (   0.0 sec)
Starting the XC term evaluation                    ... done (   0.2 sec)
  promolecular density results
     # of electrons  =      9.996459369
     EX              =     -8.780328300
     EC              =     -0.351951797
     EX+EC           =     -9.132280097
Transforming the Hamiltonian                       ... done (   0.0 sec)
Diagonalizing the Hamiltonian                      ... done (   0.0 sec)
Back transforming the eigenvectors                 ... done (   0.0 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   0.2 sec)
                      ------------------
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0    -76.2724914852   0.000000000000 0.09051623  0.00977659  0.2898489 0.7000
  1    -76.3175597673  -0.045068282097 0.04873674  0.00519443  0.1042095 0.7000
                               ***Turning on DIIS***
  2    -76.3304238632  -0.012864095820 0.04273026  0.00493381  0.0134901 0.0000
  3    -76.3561277248  -0.025703861661 0.02668155  0.00293696  0.0602411 0.0000
  4    -76.3600567428  -0.003929017965 0.00511797  0.00068805  0.0078445 0.0000
  5    -76.3601853451  -0.000128602321 0.00208858  0.00023155  0.0014283 0.0000
  6    -76.3601937836  -0.000008438488 0.00168204  0.00014971  0.0004665 0.0000
  7    -76.3601949625  -0.000001178891 0.00005987  0.00000561  0.0001045 0.0000
                 **** Energy Check signals convergence ****

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER   8 CYCLES          *
               *****************************************************

Setting up the final grid:

General Integration Accuracy     IntAcc      ...  4.670
Radial Grid Type                 RadialGrid  ... Gauss-Chebyshev
Angular Grid (max. acc.)         AngularGrid ... Lebedev-302
Angular grid pruning method      GridPruning ... 3 (G Style)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ...   1.0000e-011
Integration weight cutoff        WCut        ...   1.0000e-014
Grids for H and He will be reduced by one unit

# of grid points (after initial pruning)     ...  13000 (   0.0 sec)
# of grid points (after weights+screening)   ...  12898 (   0.0 sec)
Reduced shell lists constructed in    0.1 sec

Total number of grid points                  ...    12898
Total number of batches                      ...       48
Average number of points per batch           ...      268
Average number of grid points per atom       ...     4299
Average number of shells per batch           ...    11.67 (97.28%)
Average number of basis functions per batch  ...    23.43 (97.62%)
Average number of large shells per batch     ...    11.53 (98.78%)
Average number of large basis fcns per batch ...    23.29 (99.39%)

Final grid set up in    0.1 sec
Final integration                            ... done (   0.1 sec)
Change in XC energy                          ...    -0.000573464
Integrated number of electrons               ...     9.999974504
Previous integrated no of electrons          ...     9.997546596

----------------
TOTAL SCF ENERGY
----------------

Total Energy       :          -76.36076844 Eh           -2077.88215 eV

Components:
Nuclear Repulsion  :            9.11937986 Eh             248.15094 eV
Electronic Energy  :          -85.48014830 Eh           -2326.03309 eV

One Electron Energy:         -122.95140409 Eh           -3345.67780 eV
Two Electron Energy:           37.47125579 Eh            1019.64471 eV

Virial components:
Potential Energy   :         -152.17236788 Eh           -4140.82065 eV
Kinetic Energy     :           75.81159944 Eh            2062.93850 eV
Virial Ratio       :            2.00724387


DFT components:
N(Alpha)           :        4.999987252059 electrons
N(Beta)            :        4.999987252059 electrons
N(Total)           :        9.999974504119 electrons
E(X)               :       -8.986831768662 Eh       
E(C)               :       -0.364092650099 Eh       
E(XC)              :       -9.350924418761 Eh       

---------------
SCF CONVERGENCE
---------------

  Last Energy change         ...  -1.0847e-008  Tolerance :  1.0000e-007
  Last MAX-Density change    ...   5.6950e-006  Tolerance :  1.0000e-006
  Last RMS-Density change    ...   6.0748e-007  Tolerance :  1.0000e-008
  Last DIIS Error            ...   8.9611e-006  Tolerance :  1.0000e-006

             **** THE GBW FILE WAS UPDATED (H2O_tddft_abs_cd_spectra.gbw) ****
             **** DENSITY FILE WAS UPDATED (H2O_tddft_abs_cd_spectra.scfp.tmp) ****
             **** ENERGY FILE WAS UPDATED (H2O_tddft_abs_cd_spectra.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV)
   0   2.0000     -18.759048      -510.4596
   1   2.0000      -0.893243       -24.3064
   2   2.0000      -0.460766       -12.5381
   3   2.0000      -0.310894        -8.4599
   4   2.0000      -0.232594        -6.3292
   5   0.0000       0.032823         0.8932
   6   0.0000       0.108241         2.9454
   7   0.0000       0.517077        14.0704
   8   0.0000       0.575518        15.6606
   9   0.0000       0.861473        23.4419
  10   0.0000       0.863898        23.5079
  11   0.0000       0.955354        25.9965
  12   0.0000       1.040097        28.3025
  13   0.0000       1.283914        34.9371
  14   0.0000       1.346081        36.6287
  15   0.0000       1.484061        40.3834
  16   0.0000       1.719828        46.7989
  17   0.0000       2.122974        57.7691
  18   0.0000       2.168365        59.0042
  19   0.0000       2.870370        78.1067
  20   0.0000       2.909380        79.1682
  21   0.0000       3.092822        84.1600
  22   0.0000       3.396156        92.4141
  23   0.0000       3.721685       101.2722

                    ********************************
                    * MULLIKEN POPULATION ANALYSIS *
                    ********************************

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 O :   -0.290404
   1 H :    0.145202
   2 H :    0.145202
Sum of atomic charges:   -0.0000000

--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
  0 O s       :     3.688584  s :     3.688584
      pz      :     1.493119  p :     4.591321
      px      :     1.957162
      py      :     1.141040
      dz2     :     0.001565  d :     0.010498
      dxz     :     0.001262
      dyz     :     0.006930
      dx2y2   :     0.000741
      dxy     :     0.000000
  1 H s       :     0.784066  s :     0.784066
      pz      :     0.022091  p :     0.070732
      px      :     0.020788
      py      :     0.027853
  2 H s       :     0.784066  s :     0.784066
      pz      :     0.022091  p :     0.070732
      px      :     0.020788
      py      :     0.027853


                     *******************************
                     * LOEWDIN POPULATION ANALYSIS *
                     *******************************

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 O :   -0.144006
   1 H :    0.072003
   2 H :    0.072003

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 O s       :     3.438525  s :     3.438525
      pz      :     1.567811  p :     4.685816
      px      :     1.889756
      py      :     1.228249
      dz2     :     0.001005  d :     0.019665
      dxz     :     0.000396
      dyz     :     0.015103
      dx2y2   :     0.003161
      dxy     :     0.000000
  1 H s       :     0.751589  s :     0.751589
      pz      :     0.061784  p :     0.176408
      px      :     0.054924
      py      :     0.059700
  2 H s       :     0.751589  s :     0.751589
      pz      :     0.061784  p :     0.176408
      px      :     0.054924
      py      :     0.059700


                      *****************************
                      * MAYER POPULATION ANALYSIS *
                      *****************************

  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 O      8.2904     8.0000    -0.2904     2.0222     2.0222    -0.0000
  1 H      0.8548     1.0000     0.1452     1.0177     1.0177    -0.0000
  2 H      0.8548     1.0000     0.1452     1.0177     1.0177    -0.0000

  Mayer bond orders larger than 0.1
B(  0-O ,  1-H ) :   1.0111 B(  0-O ,  2-H ) :   1.0111 

-------
TIMINGS
-------

Total SCF time: 0 hours 0 min 3 sec 

Total time                  ....       3.203 sec
Sum of individual times     ....       3.452 sec  (107.8%)

Fock matrix formation       ....       3.030 sec  ( 94.6%)
  Coulomb formation         ....       2.439 sec  ( 80.5% of F)
  Split-RI-J                ....       2.393 sec  ( 79.0% of F)
  XC integration            ....       0.545 sec  ( 18.0% of F)
    Basis function eval.    ....       0.156 sec  ( 28.6% of XC)
    Density eval.           ....       0.140 sec  ( 25.7% of XC)
    XC-Functional eval.     ....       0.109 sec  ( 20.0% of XC)
    XC-Potential eval.      ....       0.093 sec  ( 17.1% of XC)
Diagonalization             ....       0.016 sec  (  0.5%)
Density matrix formation    ....       0.000 sec  (  0.0%)
Population analysis         ....       0.015 sec  (  0.5%)
Initial guess               ....       0.218 sec  (  6.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       0.048 sec  (  1.5%)
Grid generation             ....       0.125 sec  (  3.9%)
------------------------------------------------------------------------------
                          ORCA TD-DFT CALCULATION
------------------------------------------------------------------------------

Input orbitals are from        ... H2O_tddft_abs_cd_spectra.gbw
CI-vector output               ... H2O_tddft_abs_cd_spectra.cis
Tamm-Dancoff approximation     ... NOT operative (full TD-DFT)
CIS-Integral strategy          ... AO-integrals
Integral handling              ... AO integral Direct
Max. core memory used          ... 200 MB
Reference state                ... RHF
Generation of triplets         ... on
Number of operators            ... 1
Orbital ranges used for CIS calculation:
 Operator 0:  Orbitals   1...  4  to   5... 23

---------------
TD-DFT XC SETUP
---------------

DFT calculation                         ... on
RI-approximation                        ... on
Aux-basis dimension                     ... 47
Exchange functional (SCF)               ... B88
Exchange functional (TD-DFT)            ... Slater
   X-Alpha parameter    XAlpha (SCF)    ...  0.666667
   X-Alpha parameter    XAlpha (TD-DFT) ...  0.666667
Correlation functional (SCF)            ... P86
Correlation functional (TD-DFT)         ... VWN-5

Electron density on the grid   ... found on disk
Building xc-kernel on the grid ... done
                    *** TD-DFT CALCULATION INITIALIZED ***


Entering Solve()
   ... Initialized Buffers
------------------------
DAVIDSON-DIAGONALIZATION
------------------------

Dimension of the eigenvalue problem            ...     76
Number of roots to be determined               ...     10
Maximum size of the expansion space            ...     76
Convergence tolerance for the residual         ...   1.000e-005
Convergence tolerance for the energies         ...  -1.000e+000
Orthogonality tolerance                        ...   1.000e-014
Level Shift                                    ...   0.000e+000
Constructing the preconditioner                ... o.k.
Building the initial guess                     ... o.k.
Number of trial vectors determined             ...     20


                       ****Iteration    0****

   Memory handling for direct AO based CIS:
   Memory per vector needed      ...     1 MB
   Memory needed                 ...     0 MB
   Memory available              ...   200 MB
   Number of vectors per batch   ...   200
   Number of batches             ...     1
   Time for densities:     0.000
   Time for RI-J (Direct):     0.234
   Time for XC-Integration:     0.422
   Time for Sigma-Completion:     0.047
   Size of expansion space: 20
   Lowest Energy          :     0.076773262384
   Maximum Energy change  :     0.808279080092 (vector 9)
   Maximum residual norm  :     0.084870825076

                       ****Iteration    1****
   Time for densities:     0.015
   Time for RI-J (Direct):     0.282
   Time for XC-Integration:     0.203
   Time for Sigma-Completion:     0.015
   Size of expansion space: 30
   Lowest Energy          :     0.075918211736
   Maximum Energy change  :     0.012389818649 (vector 8)
   Maximum residual norm  :     0.005848262116

                       ****Iteration    2****
   Time for densities:     0.000
   Time for RI-J (Direct):     0.265
   Time for XC-Integration:     0.203
   Time for Sigma-Completion:     0.016
   Size of expansion space: 40
   Lowest Energy          :     0.075843173306
   Maximum Energy change  :     0.000481514505 (vector 5)
   Maximum residual norm  :     0.000155527460

                       ****Iteration    3****
   Time for densities:     0.000
   Time for RI-J (Direct):     0.266
   Time for XC-Integration:     0.203
   Time for Sigma-Completion:     0.031
   Size of expansion space: 50
   Lowest Energy          :     0.075839746028
   Maximum Energy change  :     0.000034908889 (vector 5)
   Maximum residual norm  :     0.000007266242

      *** CONVERGENCE OF RESIDUAL NORM REACHED ***

Storing the converged CI vectors               ... H2O_tddft_abs_cd_spectra.cis1

                 *** DAVIDSON DONE ***

Total time for solving the CIS problem:     4.437sec

--------------------------------
TD-DFT EXCITED STATES (SINGLETS)
--------------------------------

the weight of the individual excitations are printed if larger than 0.01

STATE  1:  E=   0.275390 au      7.494 eV    60441.2 cm**-1
     4a ->   5a  :     0.999193 (c=  0.99959632)

STATE  2:  E=   0.346662 au      9.433 eV    76083.5 cm**-1
     4a ->   6a  :     0.999668 (c= -0.99983403)

STATE  3:  E=   0.359522 au      9.783 eV    78905.9 cm**-1
     3a ->   5a  :     0.989413 (c= -0.99469229)

STATE  4:  E=   0.435424 au     11.849 eV    95564.6 cm**-1
     3a ->   6a  :     0.984786 (c=  0.99236393)

STATE  5:  E=   0.511968 au     13.931 eV   112363.9 cm**-1
     2a ->   5a  :     0.984840 (c= -0.99239087)

STATE  6:  E=   0.618025 au     16.817 eV   135640.9 cm**-1
     2a ->   6a  :     0.954956 (c=  0.97721839)
     2a ->   7a  :     0.010106 (c=  0.10053007)

STATE  7:  E=   0.753327 au     20.499 eV   165336.2 cm**-1
     4a ->   7a  :     0.999579 (c= -0.99978925)

STATE  8:  E=   0.826860 au     22.500 eV   181474.8 cm**-1
     4a ->   8a  :     0.996571 (c= -0.99828419)

STATE  9:  E=   0.870761 au     23.695 eV   191110.0 cm**-1
     2a ->   8a  :     0.043775 (c=  0.20922386)
     3a ->   7a  :     0.937869 (c= -0.96843662)

STATE 10:  E=   0.897932 au     24.434 eV   197073.3 cm**-1
     1a ->   5a  :     0.073493 (c= -0.27109575)
     2a ->   7a  :     0.022421 (c= -0.14973666)
     3a ->   8a  :     0.899042 (c=  0.94817834)


                  ********************************
                  * Entering triplet calculation *
                  ********************************

Entering Solve()
   ... Initialized Buffers
------------------------
DAVIDSON-DIAGONALIZATION
------------------------

Dimension of the eigenvalue problem            ...     76
Number of roots to be determined               ...     10
Maximum size of the expansion space            ...     76
Convergence tolerance for the residual         ...   1.000e-005
Convergence tolerance for the energies         ...  -1.000e+000
Orthogonality tolerance                        ...   1.000e-014
Level Shift                                    ...   0.000e+000
Constructing the preconditioner                ... o.k.
Building the initial guess                     ... o.k.
Number of trial vectors determined             ...     20


                       ****Iteration    0****
                <<< Triplet sigma vectors requested >>>

   Memory handling for direct AO based CIS:
   Memory per vector needed      ...     1 MB
   Memory needed                 ...     0 MB
   Memory available              ...   200 MB
   Number of vectors per batch   ...   200
   Number of batches             ...     1
   Time for densities:     0.016
   Time for XC-Integration:     0.390
   Time for Sigma-Completion:     0.032
   Size of expansion space: 20
   Lowest Energy          :     0.065129143970
   Maximum Energy change  :     0.737324703920 (vector 9)
   Maximum residual norm  :     0.012489623124

                       ****Iteration    1****
   Time for densities:     0.016
   Time for XC-Integration:     0.203
   Time for Sigma-Completion:     0.016
   Size of expansion space: 30
   Lowest Energy          :     0.064864607069
   Maximum Energy change  :     0.003582212352 (vector 9)
   Maximum residual norm  :     0.003967032939

                       ****Iteration    2****
   Time for densities:     0.000
   Time for XC-Integration:     0.203
   Time for Sigma-Completion:     0.016
   Size of expansion space: 40
   Lowest Energy          :     0.064830400385
   Maximum Energy change  :     0.000451154960 (vector 9)
   Maximum residual norm  :     0.000073986368

                       ****Iteration    3****
   Time for densities:     0.000
   Time for XC-Integration:     0.203
   Time for Sigma-Completion:     0.015
   Size of expansion space: 50
   Lowest Energy          :     0.064829052606
   Maximum Energy change  :     0.000013717029 (vector 9)
   Maximum residual norm  :     0.000003411615

      *** CONVERGENCE OF RESIDUAL NORM REACHED ***

Storing the converged CI vectors               ... H2O_tddft_abs_cd_spectra.cis3

                 *** DAVIDSON DONE ***

--------------------------------
TD-DFT EXCITED STATES (TRIPLETS)
--------------------------------

the weight of the individual excitations are printed if larger than 0.01

STATE  1:  E=   0.254615 au      6.928 eV    55881.6 cm**-1
     4a ->   5a  :     0.999756 (c=  0.99987776)

STATE  2:  E=   0.329293 au      8.961 eV    72271.5 cm**-1
     3a ->   5a  :     0.996997 (c= -0.99849730)

STATE  3:  E=   0.331653 au      9.025 eV    72789.4 cm**-1
     4a ->   6a  :     0.999706 (c=  0.99985277)

STATE  4:  E=   0.403346 au     10.976 eV    88524.2 cm**-1
     2a ->   5a  :     0.014992 (c= -0.12244002)
     3a ->   6a  :     0.983467 (c=  0.99169927)

STATE  5:  E=   0.475952 au     12.951 eV   104459.4 cm**-1
     2a ->   5a  :     0.983010 (c=  0.99146837)
     3a ->   6a  :     0.015250 (c=  0.12348911)

STATE  6:  E=   0.538326 au     14.649 eV   118148.9 cm**-1
     2a ->   6a  :     0.991626 (c=  0.99580436)

STATE  7:  E=   0.741795 au     20.185 eV   162805.2 cm**-1
     4a ->   7a  :     0.999658 (c= -0.99982915)

STATE  8:  E=   0.795030 au     21.634 eV   174488.9 cm**-1
     4a ->   8a  :     0.999448 (c= -0.99972379)

STATE  9:  E=   0.801824 au     21.819 eV   175980.1 cm**-1
     3a ->   7a  :     0.988351 (c=  0.99415828)

STATE 10:  E=   0.856316 au     23.302 eV   187939.7 cm**-1
     1a ->   5a  :     0.056845 (c= -0.23842188)
     2a ->   7a  :     0.067854 (c= -0.26048857)
     3a ->   8a  :     0.862544 (c= -0.92873270)

-------------------------
TD-DFT-EXCITATION SPECTRA
-------------------------

Center of mass = ( -3.1496,  0.0000, -4.1779)
Calculating the Dipole integrals                  ... done
Transforming integrals                            ... done
Calculating angular momentum integrals            ... done
Transforming integrals                            ... done

-----------------------------------------------------------------------------
                         ABSORPTION SPECTRUM
-----------------------------------------------------------------------------
State   Energy  Wavelength   fosc         T2         TX        TY        TZ  
        (cm-1)    (nm)                  (au**2)     (au)      (au)      (au) 
-----------------------------------------------------------------------------
   1   60441.2    165.5   0.016351577   0.08906   0.29844   0.00000   0.00000
   2   76083.5    131.4   0.000000000   0.00000   0.00000   0.00000   0.00000
   3   78905.9    126.7   0.095775965   0.39960  -0.00000   0.00000   0.63214
   4   95564.6    104.6   0.081635097   0.28123  -0.00000  -0.53031  -0.00000
   5  112363.9     89.0   0.309434761   0.90660  -0.00000  -0.95216   0.00000
   6  135640.9     73.7   0.153014936   0.37138  -0.00000  -0.00000   0.60941
   7  165336.2     60.5   0.000000000   0.00000  -0.00000   0.00000   0.00000
   8  181474.8     55.1   0.067768454   0.12294   0.35063   0.00000  -0.00000
   9  191110.0     52.3   0.172707405   0.29751   0.00000  -0.54545  -0.00000
  10  197073.3     50.7   0.002581409   0.00431  -0.00000  -0.00000   0.06567
  11   55881.6    178.9   spin forbidden (mult=3)
  12   72271.5    138.4   spin forbidden (mult=3)
  13   72789.4    137.4   spin forbidden (mult=3)
  14   88524.2    113.0   spin forbidden (mult=3)
  15  104459.4     95.7   spin forbidden (mult=3)
  16  118148.9     84.6   spin forbidden (mult=3)
  17  162805.2     61.4   spin forbidden (mult=3)
  18  174488.9     57.3   spin forbidden (mult=3)
  19  175980.1     56.8   spin forbidden (mult=3)
  20  187939.7     53.2   spin forbidden (mult=3)

-------------------------------------------------------------------
                             CD SPECTRUM
-------------------------------------------------------------------
State   Energy Wavelength       R         MX        MY        MZ   
        (cm-1)   (nm)       (1e40*sgs)   (au)      (au)      (au)  
-------------------------------------------------------------------
   1   60441.2    165.5      0.00000   0.00000   0.10162   0.00000
   2   76083.5    131.4      0.00000  -0.00000   0.00000   0.14476
   3   78905.9    126.7     -0.00000  -0.00000   0.00000  -0.00000
   4   95564.6    104.6     -0.00000  -0.13999   0.00000  -0.00000
   5  112363.9     89.0      0.00000   0.07154  -0.00000   0.00000
   6  135640.9     73.7      0.00000  -0.00000   0.00000   0.00000
   7  165336.2     60.5     -0.00000   0.00000   0.00000  -0.13639
   8  181474.8     55.1      0.00000   0.00000  -0.09741  -0.00000
   9  191110.0     52.3     -0.00000  -0.24670   0.00000  -0.00000
  10  197073.3     50.7     -0.00000  -0.00000   0.00000  -0.00000
  11   55881.6    178.9 spin forbidden
  12   72271.5    138.4 spin forbidden
  13   72789.4    137.4 spin forbidden
  14   88524.2    113.0 spin forbidden
  15  104459.4     95.7 spin forbidden
  16  118148.9     84.6 spin forbidden
  17  162805.2     61.4 spin forbidden
  18  174488.9     57.3 spin forbidden
  19  175980.1     56.8 spin forbidden
  20  187939.7     53.2 spin forbidden

Total run time:        8.157 sec

           *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR ***

-----------------------
CIS/TD-DFT TOTAL ENERGY
-----------------------

    E(SCF)  =    -76.360768437 Eh
    DE(CIS) =      0.275390171 Eh (Root  1)
    ----------------------------- ---------
    E(tot)  =    -76.085378266 Eh


-------------------------   ----------------
FINAL SINGLE POINT ENERGY      -76.085378266
-------------------------   ----------------


                            ***************************************
                            *     ORCA property calculations      *
                            ***************************************

                                    ---------------------
                                    Active property flags
                                    ---------------------
   (+) Dipole Moment


------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... H2O_tddft_abs_cd_spectra.gbw
Electron density file                           ... H2O_tddft_abs_cd_spectra.scfp.tmp

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.00000       0.00000      -0.22276
Nuclear contribution   :     -0.00000       0.00000       0.99225
                        -----------------------------------------
Total Dipole Moment    :     -0.00000       0.00000       0.76948
                        -----------------------------------------
Magnitude (a.u.)       :      0.76948
Magnitude (Debye)      :      1.95587


Timings for individual modules:

Sum of individual times         ...       12.032 sec (=   0.201 min)
GTO integral calculation        ...        0.203 sec (=   0.003 min)   1.7 %
SCF iterations                  ...        3.516 sec (=   0.059 min)  29.2 %
CIS module                      ...        8.313 sec (=   0.139 min)  69.1 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 12 seconds 234 msec
