
                                 *****************
                                 * 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)

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)



*****************************************
The coordinations will be read from file: p
*****************************************


Warning: Numerical Frequency Analysis - forcing ConvCheckMode 0
================================================================================
                                       INPUT FILE
================================================================================
NAME = H2O_xyz_opt_freq_compound_jobs.inp
|  1> # 
|  2> # H2O opt ; all population analyses OFF
|  3> # 
|  4> ! RKS RI BP86 SVP SV/J Opt TightSCF NOPOP
|  5> %base "temp"
|  6> * xyz 0 1 
|  7> O       -1.666704747      0.000000000     -2.277536320
|  8> H       -1.666704747      0.759337000     -1.681493320
|  9> H       -1.666704747     -0.759337000     -1.681493320
| 10> * 
| 11> 
| 12> # 
| 13> # H2O freq ; all population analyses ON; coordinates and guess read from the previous job
| 14> # 
| 15> $new_job
| 16> 
| 17> ! RKS RI BP86 SVP SV/J TightSCF NumFreq ALLPOP MoRead
| 18> %moinp "temp.gbw"
| 19> * xyzfile 0 1 
| 20> 
| 21>                          ****END OF INPUT****
================================================================================


                 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ 
                 $ THERE ARE  2 JOBS TO BE PROCESSED THIS RUN $
                 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ 




                 $$$$$$$$$$$$$$$$  JOB NUMBER  1 $$$$$$$$$$$$$$


                       *****************************
                       * Geometry Optimization Run *
                       *****************************

Geometry optimization settings:
Update method            Update   .... BFGS
Choice of coordinates    CoordSys .... Redundant Internals
Initial Hessian          InHess   .... Almoef's Model

Convergence Tolerances:
Energy Change            TolE     .... 5.0000e-006 Eh
Max. Gradient            TolMAXG  .... 3.0000e-004 Eh/bohr
RMS Gradient             TolRMSG  .... 1.0000e-004 Eh/bohr
Max. Displacement        TolMAXD  .... 4.0000e-003 bohr
RMS Displacement         TolRMSD  .... 2.0000e-003 bohr

------------------------------------------------------------------------------
                        ORCA OPTIMIZATION COORDINATE SETUP
------------------------------------------------------------------------------

The optimization will be done in new redundant internal coordinates
Making redundant internal coordinates   ...  (new redundants) done
Evaluating the initial hessian          ...  (Almloef) done
Evaluating the coordinates              ...  done
Calculating the B-matrix                .... done
Calculating the G-matrix                .... done
Diagonalizing the G-matrix              .... done
The first mode is                       ....    0
The number of degrees of freedom        ....    3

    -----------------------------------------------------------------
                    Redundant Internal Coordinates


    -----------------------------------------------------------------
         Defintion                     Initial Value    Approx d2E/dq
    -----------------------------------------------------------------
      1. B(H   1,O   0)                  0.9653         0.509876   
      2. B(H   2,O   0)                  0.9653         0.509876   
      3. A(H   1,O   0,H   2)          103.7396         0.319780   
    -----------------------------------------------------------------

Number of atoms                         .... 3
Number of degrees of freedom            .... 3

         *************************************************************
         *                GEOMETRY OPTIMIZATION CYCLE   1            *
         *************************************************************
---------------------------------
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

Checking for AutoStart:
The File: temp.gbw exists
Trying to determine its content:
     ... Fine, the file contains calculation information
     ... Fine, the calculation information was read
     ... The file does not contain a basis set - skipping AutoStart
------------------------------------------------------------------------------
                           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 (   0.015 sec)
 Shell pair data done in (   0.015 sec)
 Computing two index integrals           ... done
 Choleksy decomposition of the V-matrix  ... done


Timings:
 Total evaluation time                   ...   0.093 sec (  0.002 min)
 One electron matrix time                ...   0.000 sec (  0.000 min) =  0.0%
 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         .... temp
 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 (   0.2 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 (temp.gbw) ****
             **** DENSITY FILE WAS UPDATED (temp.scfp.tmp) ****
             **** ENERGY FILE WAS UPDATED (temp.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
-------
TIMINGS
-------

Total SCF time: 0 hours 0 min 3 sec 

Total time                  ....       3.188 sec
Sum of individual times     ....       3.406 sec  (106.8%)

Fock matrix formation       ....       3.047 sec  ( 95.6%)
  Coulomb formation         ....       2.377 sec  ( 78.0% of F)
  Split-RI-J                ....       2.314 sec  ( 75.9% of F)
  XC integration            ....       0.623 sec  ( 20.4% of F)
    Basis function eval.    ....       0.249 sec  ( 40.0% of XC)
    Density eval.           ....       0.064 sec  ( 10.3% of XC)
    XC-Functional eval.     ....       0.078 sec  ( 12.5% of XC)
    XC-Potential eval.      ....       0.062 sec  ( 10.0% of XC)
Diagonalization             ....       0.000 sec  (  0.0%)
Density matrix formation    ....       0.000 sec  (  0.0%)
Population analysis         ....       0.000 sec  (  0.0%)
Initial guess               ....       0.203 sec  (  6.4%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       0.031 sec  (  1.0%)
Grid generation             ....       0.125 sec  (  3.9%)

-------------------------   ----------------
FINAL SINGLE POINT ENERGY      -76.360768437
-------------------------   ----------------

------------------------------------------------------------------------------
                         ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------

Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type      ... RKS
Hartree-Fock exchange scaling    ...    0.000
Number of operators              ...    1
Number of atoms                  ...    3
Basis set dimensions             ...   24
Integral neglect threshold       ... 3.0e-011
Integral primitive cutoff        ... 3.0e-012

Nuclear repulsion gradient       ... done
One Electron Gradient            ... done
Pre-screening matrix             ... done
RI-J gradient                    ... done
Exchange-correlation gradient    ... done

------------------
CARTESIAN GRADIENT
------------------

   1   O   :    0.000000000   -0.000000000    0.013723811
   2   H   :    0.000000000   -0.005920646   -0.006821940
   3   H   :    0.000000000    0.005920646   -0.006821940

Norm of the cartesian gradient     ...    0.018749102
RMS gradient                       ...    0.006249701
MAX gradient                       ...    0.013723811

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

Total SCF gradient time            ...        0.875 sec

One electron gradient              ...        0.000 sec
Prescreening matrices              ...        0.015 sec
RI-J Coulomb gradient              ...        0.235 sec
XC-gradient                        ...        0.344 sec
------------------------------------------------------------------------------
                         ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------

Reading the OPT-File                    .... done
Getting information on internals        .... done
Copying old internal coords+grads       .... done
Making the new internal coordinates     .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix                .... (new redundants).... done
Calculating the G,G- and P matrices     .... done
Transforming gradient to internals      .... done
Projecting the internal gradient        .... done
Number of atoms                         ....   3
Number of internal coordinates          ....   3
Current Energy                          ....   -76.360768437 Eh
Current gradient norm                   ....     0.018749102 Eh/bohr
Maximum allowed component of the step   ....  0.300
Current trust radius                    ....  0.300
Evaluating the initial hessian          ....  (Almloef) done
Projecting the Hessian                  .... done
Forming the augmented Hessian           .... done
Diagonalizing the augmented Hessian     .... done
Last element of RFO vector              ....  0.999648195
Lowest eigenvalues of augmented Hessian:
 -0.000340677  0.319810720  0.509876244
Length of the computed step             ....  0.026532636
The final length of the internal step   ....  0.026532636
Converting the step to cartesian space:
 Initial RMS(Int)=    0.0153186243
Transforming coordinates:
 Iter   0:  RMS(Cart)=    0.0061878944 RMS(Int)=    0.0153153457
 Iter   1:  RMS(Cart)=    0.0000360120 RMS(Int)=    0.0000562987
 Iter   2:  RMS(Cart)=    0.0000003677 RMS(Int)=    0.0000005556
 Iter   3:  RMS(Cart)=    0.0000000026 RMS(Int)=    0.0000000040
done
Storing new coordinates                 .... done

                                .--------------------.
          ----------------------|Geometry convergence|---------------------
          Item                value                 Tolerance   Converged
          -----------------------------------------------------------------
          RMS gradient        0.00748097            0.00010000      NO
          MAX gradient        0.00888590            0.00030000      NO
          RMS step            0.01531862            0.00200000      NO
          MAX step            0.01741593            0.00400000      NO
          ....................................................
          Max(Bonds)      0.0092      Max(Angles)    0.57
          Max(Dihed)        0.00      Max(Improp)    0.00
          -----------------------------------------------------------------

The optimization has not yet converged - more geometry cycles are needed


    ---------------------------------------------------------------------------
                         Redundant Internal Coordinates
                            (Angstroem and degrees)

        Definition                    Value    dE/dq     Step     New-Value
    ----------------------------------------------------------------------------
     1. B(H   1,O   0)                0.9653 -0.008886  0.0092    0.9745   
     2. B(H   2,O   0)                0.9653 -0.008886  0.0092    0.9745   
     3. A(H   1,O   0,H   2)          103.74  0.003159   -0.57    103.17   
    ----------------------------------------------------------------------------

         *************************************************************
         *                GEOMETRY OPTIMIZATION CYCLE   2            *
         *************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  O    -1.666705    0.000000   -2.283846
  H    -1.666705    0.763609   -1.678338
  H    -1.666705   -0.763609   -1.678338

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB    ZA    FRAG    MASS        X           Y           Z
   0 O   8.0000    0    15.999   -3.149616    0.000000   -4.315844
   1 H   1.0000    0     1.008   -3.149616    1.443011   -3.171600
   2 H   1.0000    0     1.008   -3.149616   -1.443011   -3.171600

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 O     0   0   0   0.000000     0.000     0.000
 H     1   0   0   0.974545     0.000     0.000
 H     1   2   0   0.974545   103.174     0.000

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 O     0   0   0   0.000000     0.000     0.000
 H     1   0   0   1.841623     0.000     0.000
 H     1   2   0   1.841623   103.174     0.000

GTO integrals:
 One Electron integrals                  ... done
 Pre-screening matrix                    ... done


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 3.855e-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)   ...   3252 (   0.0 sec)
Reduced shell lists constructed in    0.0 sec

Total number of grid points                  ...     3252
Total number of batches                      ...       48
Average number of points per batch           ...       67
Average number of grid points per atom       ...     1084
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

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0    -76.3603117005   0.000000000000 0.00157024  0.00018634  0.0046877 0.7000
  1    -76.3603287093  -0.000017008778 0.00135539  0.00015982  0.0028518 0.7000
                               ***Turning on DIIS***
  2    -76.3603402675  -0.000011558292 0.00336432  0.00039153  0.0017362 0.0000
  3    -76.3603659244  -0.000025656830 0.00061999  0.00006010  0.0005487 0.0000
  4    -76.3603659080   0.000000016387 0.00042420  0.00004585  0.0006610 0.0000
  5    -76.3603662926  -0.000000384648 0.00011073  0.00001189  0.0001998 0.0000
                 **** Energy Check signals convergence ****

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER   6 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)   ...  12902 (   0.0 sec)
Reduced shell lists constructed in    0.1 sec

Total number of grid points                  ...    12902
Total number of batches                      ...       48
Average number of points per batch           ...      268
Average number of grid points per atom       ...     4301
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     ...    11.51 (98.60%)
Average number of large basis fcns per batch ...    23.27 (99.30%)

Final grid set up in    0.1 sec
Final integration                            ... done (   0.2 sec)
Change in XC energy                          ...    -0.000571329
Integrated number of electrons               ...     9.999972399
Previous integrated no of electrons          ...     9.997478153
Total Energy       :          -76.36093766 Eh           -2077.88675 eV
  Last Energy change         ...  -4.3236e-008  Tolerance :  1.0000e-007
  Last MAX-Density change    ...   7.7752e-006  Tolerance :  1.0000e-006
             **** THE GBW FILE WAS UPDATED (temp.gbw) ****
             **** DENSITY FILE WAS UPDATED (temp.scfp.tmp) ****
             **** ENERGY FILE WAS UPDATED (temp.en.tmp) ****
Total SCF time: 0 hours 0 min 2 sec 

-------------------------   ----------------
FINAL SINGLE POINT ENERGY      -76.360937665
-------------------------   ----------------

------------------------------------------------------------------------------
                         ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------

Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type      ... RKS
Hartree-Fock exchange scaling    ...    0.000
Number of operators              ...    1
Number of atoms                  ...    3
Basis set dimensions             ...   24
Integral neglect threshold       ... 3.0e-011
Integral primitive cutoff        ... 3.0e-012

Nuclear repulsion gradient       ... done
One Electron Gradient            ... done
Pre-screening matrix             ... done
RI-J gradient                    ... done
Exchange-correlation gradient    ... done

------------------
CARTESIAN GRADIENT
------------------

   1   O   :   -0.000000000    0.000000000    0.002690707
   2   H   :   -0.000000000    0.000705245   -0.001304904
   3   H   :    0.000000000   -0.000705245   -0.001304904

Norm of the cartesian gradient     ...    0.003411773
RMS gradient                       ...    0.001137258
MAX gradient                       ...    0.002690707

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

Total SCF gradient time            ...        0.859 sec

One electron gradient              ...        0.016 sec
Prescreening matrices              ...        0.000 sec
RI-J Coulomb gradient              ...        0.219 sec
XC-gradient                        ...        0.328 sec
------------------------------------------------------------------------------
                         ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------

Reading the OPT-File                    .... done
Getting information on internals        .... done
Copying old internal coords+grads       .... done
Making the new internal coordinates     .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix                .... (new redundants).... done
Calculating the G,G- and P matrices     .... done
Transforming gradient to internals      .... done
Projecting the internal gradient        .... done
Number of atoms                         ....   3
Number of internal coordinates          ....   3
Current Energy                          ....   -76.360937665 Eh
Current gradient norm                   ....     0.003411773 Eh/bohr
Maximum allowed component of the step   ....  0.300
Current trust radius                    ....  0.300
Updating the Hessian                    .... BFGS            .... done
Forming the augmented Hessian           .... done
Diagonalizing the augmented Hessian     .... done
Last element of RFO vector              ....  0.999943803
Lowest eigenvalues of augmented Hessian:
 -0.000029048  0.255829920  0.509876244
Length of the computed step             ....  0.010602055
The final length of the internal step   ....  0.010602055
Converting the step to cartesian space:
 Initial RMS(Int)=    0.0061210995
Transforming coordinates:
 Iter   0:  RMS(Cart)=    0.0031256119 RMS(Int)=    0.0061202013
 Iter   1:  RMS(Cart)=    0.0000119579 RMS(Int)=    0.0000206865
 Iter   2:  RMS(Cart)=    0.0000000361 RMS(Int)=    0.0000000825
done
Storing new coordinates                 .... done

                                .--------------------.
          ----------------------|Geometry convergence|---------------------
          Item                value                 Tolerance   Converged
          -----------------------------------------------------------------
          Energy change      -0.00016923            0.00000500      NO
          RMS gradient        0.00159143            0.00010000      NO
          MAX gradient        0.00272888            0.00030000      NO
          RMS step            0.00612110            0.00200000      NO
          MAX step            0.01026948            0.00400000      NO
          ....................................................
          Max(Bonds)      0.0010      Max(Angles)    0.59
          Max(Dihed)        0.00      Max(Improp)    0.00
          -----------------------------------------------------------------

The optimization has not yet converged - more geometry cycles are needed


    ---------------------------------------------------------------------------
                         Redundant Internal Coordinates
                            (Angstroem and degrees)

        Definition                    Value    dE/dq     Step     New-Value
    ----------------------------------------------------------------------------
     1. B(H   1,O   0)                0.9745 -0.000275  0.0010    0.9755   
     2. B(H   2,O   0)                0.9745 -0.000275  0.0010    0.9755   
     3. A(H   1,O   0,H   2)          103.17  0.002729   -0.59    102.59   
    ----------------------------------------------------------------------------

         *************************************************************
         *                GEOMETRY OPTIMIZATION CYCLE   3            *
         *************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  O    -1.666705   -0.000000   -2.286866
  H    -1.666705    0.761259   -1.676829
  H    -1.666705   -0.761259   -1.676829

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB    ZA    FRAG    MASS        X           Y           Z
   0 O   8.0000    0    15.999   -3.149616   -0.000000   -4.321550
   1 H   1.0000    0     1.008   -3.149616    1.438571   -3.168747
   2 H   1.0000    0     1.008   -3.149616   -1.438571   -3.168747

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 O     0   0   0   0.000000     0.000     0.000
 H     1   0   0   0.975531     0.000     0.000
 H     1   2   0   0.975531   102.586     0.000

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 O     0   0   0   0.000000     0.000     0.000
 H     1   0   0   1.843486     0.000     0.000
 H     1   2   0   1.843486   102.586     0.000

GTO integrals:
 One Electron integrals                  ... done
 Pre-screening matrix                    ... done


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 3.849e-002
Time for diagonalization                   ...    0.000 sec
Time for construction of square roots      ...    0.063 sec
Total time needed                          ...    0.063 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)   ...   3248 (   0.0 sec)
Reduced shell lists constructed in    0.0 sec

Total number of grid points                  ...     3248
Total number of batches                      ...       48
Average number of points per batch           ...       67
Average number of grid points per atom       ...     1083
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

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0    -76.3603496969   0.000000000000 0.00061714  0.00006929  0.0011767 0.7000
  1    -76.3603515630  -0.000001866136 0.00053694  0.00006100  0.0007807 0.7000
                               ***Turning on DIIS***
  2    -76.3603529108  -0.000001347792 0.00134664  0.00015538  0.0005350 0.0000
  3    -76.3603560050  -0.000003094165 0.00010867  0.00001009  0.0000962 0.0000
  4    -76.3603560041   0.000000000902 0.00008127  0.00000866  0.0001102 0.0000
  5    -76.3603560138  -0.000000009790 0.00002769  0.00000302  0.0000513 0.0000
                 **** Energy Check signals convergence ****

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER   6 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)   ...  12900 (   0.0 sec)
Reduced shell lists constructed in    0.1 sec

Total number of grid points                  ...    12900
Total number of batches                      ...       48
Average number of points per batch           ...      268
Average number of grid points per atom       ...     4300
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     ...    11.51 (98.60%)
Average number of large basis fcns per batch ...    23.27 (99.30%)

Final grid set up in    0.1 sec
Final integration                            ... done (   0.2 sec)
Change in XC energy                          ...    -0.000608050
Integrated number of electrons               ...     9.999972146
Previous integrated no of electrons          ...     9.997381914
Total Energy       :          -76.36096407 Eh           -2077.88747 eV
  Last Energy change         ...  -2.6491e-009  Tolerance :  1.0000e-007
  Last MAX-Density change    ...   2.5328e-006  Tolerance :  1.0000e-006
             **** THE GBW FILE WAS UPDATED (temp.gbw) ****
             **** DENSITY FILE WAS UPDATED (temp.scfp.tmp) ****
             **** ENERGY FILE WAS UPDATED (temp.en.tmp) ****
Total SCF time: 0 hours 0 min 3 sec 

-------------------------   ----------------
FINAL SINGLE POINT ENERGY      -76.360964066
-------------------------   ----------------

------------------------------------------------------------------------------
                         ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------

Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type      ... RKS
Hartree-Fock exchange scaling    ...    0.000
Number of operators              ...    1
Number of atoms                  ...    3
Basis set dimensions             ...   24
Integral neglect threshold       ... 3.0e-011
Integral primitive cutoff        ... 3.0e-012

Nuclear repulsion gradient       ... done
One Electron Gradient            ... done
Pre-screening matrix             ... done
RI-J gradient                    ... done
Exchange-correlation gradient    ... done

------------------
CARTESIAN GRADIENT
------------------

   1   O   :   -0.000000000    0.000000000    0.000668991
   2   H   :   -0.000000000    0.000672966   -0.000294620
   3   H   :    0.000000000   -0.000672966   -0.000294620

Norm of the cartesian gradient     ...    0.001235685
RMS gradient                       ...    0.000411895
MAX gradient                       ...    0.000672966

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

Total SCF gradient time            ...        0.875 sec

One electron gradient              ...        0.000 sec
Prescreening matrices              ...        0.015 sec
RI-J Coulomb gradient              ...        0.235 sec
XC-gradient                        ...        0.344 sec
------------------------------------------------------------------------------
                         ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------

Reading the OPT-File                    .... done
Getting information on internals        .... done
Copying old internal coords+grads       .... done
Making the new internal coordinates     .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix                .... (new redundants).... done
Calculating the G,G- and P matrices     .... done
Transforming gradient to internals      .... done
Projecting the internal gradient        .... done
Number of atoms                         ....   3
Number of internal coordinates          ....   3
Current Energy                          ....   -76.360964066 Eh
Current gradient norm                   ....     0.001235685 Eh/bohr
Maximum allowed component of the step   ....  0.300
Current trust radius                    ....  0.300
Updating the Hessian                    .... BFGS            .... done
Forming the augmented Hessian           .... done
Diagonalizing the augmented Hessian     .... done
Last element of RFO vector              ....  0.999970475
Lowest eigenvalues of augmented Hessian:
 -0.000009488  0.151833715  0.509876244
Length of the computed step             ....  0.007684590
The final length of the internal step   ....  0.007684590
Converting the step to cartesian space:
 Initial RMS(Int)=    0.0044367004
Transforming coordinates:
 Iter   0:  RMS(Cart)=    0.0025659012 RMS(Int)=    0.0044366786
 Iter   1:  RMS(Cart)=    0.0000055479 RMS(Int)=    0.0000111103
 Iter   2:  RMS(Cart)=    0.0000000188 RMS(Int)=    0.0000000327
done
Storing new coordinates                 .... done

                                .--------------------.
          ----------------------|Geometry convergence|---------------------
          Item                value                 Tolerance   Converged
          -----------------------------------------------------------------
          Energy change      -0.00002640            0.00000500      NO
          RMS gradient        0.00076216            0.00010000      NO
          MAX gradient        0.00123787            0.00030000      NO
          RMS step            0.00443670            0.00200000      NO
          MAX step            0.00768440            0.00400000      NO
          ....................................................
          Max(Bonds)      0.0000      Max(Angles)    0.44
          Max(Dihed)        0.00      Max(Improp)    0.00
          -----------------------------------------------------------------

The optimization has not yet converged - more geometry cycles are needed


    ---------------------------------------------------------------------------
                         Redundant Internal Coordinates
                            (Angstroem and degrees)

        Definition                    Value    dE/dq     Step     New-Value
    ----------------------------------------------------------------------------
     1. B(H   1,O   0)                0.9755  0.000324  0.0000    0.9756   
     2. B(H   2,O   0)                0.9755  0.000324  0.0000    0.9756   
     3. A(H   1,O   0,H   2)          102.59  0.001238   -0.44    102.15   
    ----------------------------------------------------------------------------

         *************************************************************
         *                GEOMETRY OPTIMIZATION CYCLE   4            *
         *************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  O    -1.666705   -0.000000   -2.288821
  H    -1.666705    0.758925   -1.675851
  H    -1.666705   -0.758925   -1.675851

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB    ZA    FRAG    MASS        X           Y           Z
   0 O   8.0000    0    15.999   -3.149616   -0.000000   -4.325245
   1 H   1.0000    0     1.008   -3.149616    1.434160   -3.166899
   2 H   1.0000    0     1.008   -3.149616   -1.434160   -3.166899

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 O     0   0   0   0.000000     0.000     0.000
 H     1   0   0   0.975551     0.000     0.000
 H     1   2   0   0.975551   102.146     0.000

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 O     0   0   0   0.000000     0.000     0.000
 H     1   0   0   1.843524     0.000     0.000
 H     1   2   0   1.843524   102.146     0.000

GTO integrals:
 One Electron integrals                  ... done
 Pre-screening matrix                    ... done


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 3.840e-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)   ...   3248 (   0.0 sec)
Reduced shell lists constructed in    0.0 sec

Total number of grid points                  ...     3248
Total number of batches                      ...       48
Average number of points per batch           ...       67
Average number of grid points per atom       ...     1083
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

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0    -76.3603337588   0.000000000000 0.00047875  0.00004981  0.0008010 0.7000
  1    -76.3603346708  -0.000000911987 0.00041508  0.00004305  0.0005873 0.7000
                               ***Turning on DIIS***
  2    -76.3603353309  -0.000000660061 0.00102810  0.00010763  0.0004131 0.0000
  3    -76.3603368499  -0.000001519023 0.00005503  0.00000528  0.0000633 0.0000
  4    -76.3603368507  -0.000000000839 0.00004248  0.00000451  0.0000493 0.0000
  5    -76.3603368522  -0.000000001473 0.00001758  0.00000191  0.0000334 0.0000
                 **** Energy Check signals convergence ****

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER   6 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     ...    11.51 (98.60%)
Average number of large basis fcns per batch ...    23.27 (99.30%)

Final grid set up in    0.1 sec
Final integration                            ... done (   0.2 sec)
Change in XC energy                          ...    -0.000634105
Integrated number of electrons               ...     9.999972172
Previous integrated no of electrons          ...     9.997309694
Total Energy       :          -76.36097096 Eh           -2077.88766 eV
  Last Energy change         ...  -1.0960e-009  Tolerance :  1.0000e-007
  Last MAX-Density change    ...   1.2944e-006  Tolerance :  1.0000e-006
             **** THE GBW FILE WAS UPDATED (temp.gbw) ****
             **** DENSITY FILE WAS UPDATED (temp.scfp.tmp) ****
             **** ENERGY FILE WAS UPDATED (temp.en.tmp) ****
Total SCF time: 0 hours 0 min 3 sec 

-------------------------   ----------------
FINAL SINGLE POINT ENERGY      -76.360970959
-------------------------   ----------------

------------------------------------------------------------------------------
                         ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------

Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type      ... RKS
Hartree-Fock exchange scaling    ...    0.000
Number of operators              ...    1
Number of atoms                  ...    3
Basis set dimensions             ...   24
Integral neglect threshold       ... 3.0e-011
Integral primitive cutoff        ... 3.0e-012

Nuclear repulsion gradient       ... done
One Electron Gradient            ... done
Pre-screening matrix             ... done
RI-J gradient                    ... done
Exchange-correlation gradient    ... done

------------------
CARTESIAN GRADIENT
------------------

   1   O   :   -0.000000000    0.000000000   -0.000079832
   2   H   :   -0.000000000    0.000085937    0.000079191
   3   H   :    0.000000000   -0.000085937    0.000079191

Norm of the cartesian gradient     ...    0.000183538
RMS gradient                       ...    0.000061179
MAX gradient                       ...    0.000085937

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

Total SCF gradient time            ...        0.875 sec

One electron gradient              ...        0.000 sec
Prescreening matrices              ...        0.015 sec
RI-J Coulomb gradient              ...        0.235 sec
XC-gradient                        ...        0.344 sec
------------------------------------------------------------------------------
                         ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------

Reading the OPT-File                    .... done
Getting information on internals        .... done
Copying old internal coords+grads       .... done
Making the new internal coordinates     .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix                .... (new redundants).... done
Calculating the G,G- and P matrices     .... done
Transforming gradient to internals      .... done
Projecting the internal gradient        .... done
Number of atoms                         ....   3
Number of internal coordinates          ....   3
Current Energy                          ....   -76.360970959 Eh
Current gradient norm                   ....     0.000183538 Eh/bohr
Maximum allowed component of the step   ....  0.300
Current trust radius                    ....  0.300
Updating the Hessian                    .... BFGS            .... done
Forming the augmented Hessian           .... done
Diagonalizing the augmented Hessian     .... done
Last element of RFO vector              ....  0.999999966
Lowest eigenvalues of augmented Hessian:
 -0.000000037  0.153308875  0.509876244
Length of the computed step             ....  0.000259320
The final length of the internal step   ....  0.000259320
Converting the step to cartesian space:
 Initial RMS(Int)=    0.0001497182
Transforming coordinates:
 Iter   0:  RMS(Cart)=    0.0000866801 RMS(Int)=    0.0001497184
 Iter   1:  RMS(Cart)=    0.0000000023 RMS(Int)=    0.0000000044
done
Storing new coordinates                 .... done

                                .--------------------.
          ----------------------|Geometry convergence|---------------------
          Item                value                 Tolerance   Converged
          -----------------------------------------------------------------
          Energy change      -0.00000689            0.00000500      NO
          RMS gradient        0.00008290            0.00010000      YES
          MAX gradient        0.00010016            0.00030000      YES
          RMS step            0.00014972            0.00200000      YES
          MAX step            0.00017487            0.00400000      YES
          ....................................................
          Max(Bonds)      0.0001      Max(Angles)    0.00
          Max(Dihed)        0.00      Max(Improp)    0.00
          -----------------------------------------------------------------

       Everything but the energy has converged. However, the energy
       appears to be close enough to convergence to make sure that the
       final evaluation at the new geometry represents the equilibrium energy.
       Convergence will therefore be signaled now


                    ***********************HURRAY********************
                    ***        THE OPTIMIZATION HAS CONVERGED     ***
                    *************************************************


    ---------------------------------------------------------------------------
                         Redundant Internal Coordinates

                          --- Optimized Parameters ---  
                            (Angstroem and degrees)

        Definition                    OldVal   dE/dq     Step     FinalVal
    ----------------------------------------------------------------------------
     1. B(H   1,O   0)                0.9756  0.000100 -0.0001    0.9755   
     2. B(H   2,O   0)                0.9756  0.000100 -0.0001    0.9755   
     3. A(H   1,O   0,H   2)          102.15  0.000024   -0.00    102.14   
    ----------------------------------------------------------------------------
                 *******************************************************
                 *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
                 ***               (AFTER    4 CYCLES)               ***
                 *******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  O    -1.666705   -0.000000   -2.288802
  H    -1.666705    0.758829   -1.675860
  H    -1.666705   -0.758829   -1.675860

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB    ZA    FRAG    MASS        X           Y           Z
   0 O   8.0000    0    15.999   -3.149616   -0.000000   -4.325210
   1 H   1.0000    0     1.008   -3.149616    1.433979   -3.166917
   2 H   1.0000    0     1.008   -3.149616   -1.433979   -3.166917

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 O     0   0   0   0.000000     0.000     0.000
 H     1   0   0   0.975459     0.000     0.000
 H     1   2   0   0.975459   102.141     0.000

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 O     0   0   0   0.000000     0.000     0.000
 H     1   0   0   1.843350     0.000     0.000
 H     1   2   0   1.843350   102.141     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                   ...   1.031 sec (  0.017 min)
 One electron matrix time                ...   0.016 sec (  0.000 min) =  1.6%
 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             ...   0.953 sec (  0.016 min) = 92.4%

-------------------------------------------------------------------------------
                                 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         .... temp
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....   10
 Basis Dimension        Dim             ....   24
 Nuclear Repulsion      ENuc            ....      9.0285315262 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                        ... 3.839e-002
Time for diagonalization                   ...    0.000 sec
Time for construction of square roots      ...    0.000 sec
Total time needed                          ...    0.016 sec

---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: temp.gbw
Input Geometry matches current geometry (good)
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized
                      ------------------
                      INITIAL GUESS DONE 
                      ------------------
-------------------
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)   ...   3248 (   0.0 sec)
Reduced shell lists constructed in    0.0 sec

Total number of grid points                  ...     3248
Total number of batches                      ...       48
Average number of points per batch           ...       67
Average number of grid points per atom       ...     1083
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 =    0.016 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0    -76.3603364641   0.000000000000 0.00001351  0.00000180  0.0000331 0.7000
                 **** Energy Check signals convergence ****

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER   1 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     ...    11.51 (98.60%)
Average number of large basis fcns per batch ...    23.27 (99.30%)

Final grid set up in    0.1 sec
Final integration                            ... done (   0.2 sec)
Change in XC energy                          ...    -0.000643733
Integrated number of electrons               ...     9.999972194
Previous integrated no of electrons          ...     9.997308714

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

Total Energy       :          -76.36098020 Eh           -2077.88791 eV

Components:
Nuclear Repulsion  :            9.02853153 Eh             245.67883 eV
Electronic Energy  :          -85.38951172 Eh           -2323.56674 eV

One Electron Energy:         -122.78417285 Eh           -3341.12720 eV
Two Electron Energy:           37.39466113 Eh            1017.56046 eV

Virial components:
Potential Energy   :         -152.14721383 Eh           -4140.13617 eV
Kinetic Energy     :           75.78623363 Eh            2062.24826 eV
Virial Ratio       :            2.00758379


DFT components:
N(Alpha)           :        4.999986097127 electrons
N(Beta)            :        4.999986097127 electrons
N(Total)           :        9.999972194253 electrons
E(X)               :       -8.978101644523 Eh       
E(C)               :       -0.363657891109 Eh       
E(XC)              :       -9.341759535631 Eh       

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

  Last Energy change         ...  -1.2497e-009  Tolerance :  1.0000e-007
  Last MAX-Density change    ...   1.1737e-005  Tolerance :  1.0000e-006
  Last RMS-Density change    ...   1.4584e-006  Tolerance :  1.0000e-008
  Last DIIS Error            ...   2.1420e-005  Tolerance :  1.0000e-006

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

  NO   OCC          E(Eh)            E(eV)
   0   2.0000     -18.761275      -510.5202
   1   2.0000      -0.890506       -24.2319
   2   2.0000      -0.454831       -12.3766
   3   2.0000      -0.313681        -8.5357
   4   2.0000      -0.232313        -6.3215
   5   0.0000       0.029708         0.8084
   6   0.0000       0.104555         2.8451
   7   0.0000       0.507254        13.8031
   8   0.0000       0.572120        15.5682
   9   0.0000       0.862214        23.4620
  10   0.0000       0.863167        23.4880
  11   0.0000       0.955958        26.0129
  12   0.0000       1.042856        28.3776
  13   0.0000       1.287038        35.0221
  14   0.0000       1.328389        36.1473
  15   0.0000       1.474595        40.1258
  16   0.0000       1.719097        46.7790
  17   0.0000       2.098040        57.0906
  18   0.0000       2.149322        58.4860
  19   0.0000       2.868899        78.0667
  20   0.0000       2.893108        78.7255
  21   0.0000       3.081782        83.8596
  22   0.0000       3.375959        91.8645
  23   0.0000       3.719685       101.2178
-------
TIMINGS
-------

Total SCF time: 0 hours 0 min 1 sec 

Total time                  ....       1.531 sec
Sum of individual times     ....       1.547 sec  (101.0%)

Fock matrix formation       ....       1.406 sec  ( 91.8%)
  Coulomb formation         ....       0.422 sec  ( 30.0% of F)
  Split-RI-J                ....       0.422 sec  ( 30.0% of F)
  XC integration            ....       0.953 sec  ( 67.8% of F)
    Basis function eval.    ....       0.079 sec  (  8.3% of XC)
    Density eval.           ....       0.015 sec  (  1.6% of XC)
    XC-Functional eval.     ....       0.062 sec  (  6.5% of XC)
    XC-Potential eval.      ....       0.063 sec  (  6.6% of XC)
Diagonalization             ....       0.000 sec  (  0.0%)
Density matrix formation    ....       0.000 sec  (  0.0%)
Population analysis         ....       0.000 sec  (  0.0%)
Initial guess               ....       0.031 sec  (  2.0%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       0.000 sec  (  0.0%)
Grid generation             ....       0.110 sec  (  7.2%)

-------------------------   ----------------
FINAL SINGLE POINT ENERGY      -76.360980198
-------------------------   ----------------

                                *** OPTIMIZATION RUN DONE ***

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

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


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

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

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.00000      -0.00000      -0.24179
Nuclear contribution   :     -0.00000       0.00000       1.02038
                        -----------------------------------------
Total Dipole Moment    :     -0.00000       0.00000       0.77859
                        -----------------------------------------
Magnitude (a.u.)       :      0.77859
Magnitude (Debye)      :      1.97901


Timings for individual modules:

Sum of individual times         ...       23.125 sec (=   0.385 min)
GTO integral calculation        ...        3.610 sec (=   0.060 min)  15.6 %
SCF iterations                  ...       15.297 sec (=   0.255 min)  66.1 %
SCF Gradient evaluation         ...        3.781 sec (=   0.063 min)  16.4 %
Geometry relaxation             ...        0.437 sec (=   0.007 min)   1.9 %


                 $$$$$$$$$$$$$$$$  JOB NUMBER  2 $$$$$$$$$$$$$$


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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  O    -1.666705   -0.000000   -2.288802
  H    -1.666705    0.758829   -1.675860
  H    -1.666705   -0.758829   -1.675860

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB    ZA    FRAG    MASS        X           Y           Z
   0 O   8.0000    0    15.999   -3.149616   -0.000000   -4.325209
   1 H   1.0000    0     1.008   -3.149616    1.433979   -3.166916
   2 H   1.0000    0     1.008   -3.149616   -1.433979   -3.166916

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 O     0   0   0   0.000000     0.000     0.000
 H     1   0   0   0.975459     0.000     0.000
 H     1   2   0   0.975459   102.141     0.000

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 O     0   0   0   0.000000     0.000     0.000
 H     1   0   0   1.843349     0.000     0.000
 H     1   2   0   1.843349   102.141     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                   ...   0.093 sec (  0.002 min)
 One electron matrix time                ...   0.000 sec (  0.000 min) =  0.0%
 Schwartz matrix evaluation time         ...   0.000 sec (  0.000 min) =  0.0%
 Two index repulsion integral time       ...   0.015 sec (  0.000 min) = 16.1%
 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_xyz_opt_freq_compound_jobs
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....   10
 Basis Dimension        Dim             ....   24
 Nuclear Repulsion      ENuc            ....      9.0285317816 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                        ... 3.839e-002
Time for diagonalization                   ...    0.000 sec
Time for construction of square roots      ...    0.000 sec
Total time needed                          ...    0.000 sec

---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: temp.gbw
Input Geometry matches current geometry (good)
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized
                      ------------------
                      INITIAL GUESS DONE 
                      ------------------
-------------------
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)   ...   3248 (   0.0 sec)
Reduced shell lists constructed in    0.0 sec

Total number of grid points                  ...     3248
Total number of batches                      ...       48
Average number of points per batch           ...       67
Average number of grid points per atom       ...     1083
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

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0    -76.3603364683   0.000000000000 0.00000432  0.00000040  0.0000137 0.7000
                 **** Energy Check signals convergence ****

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER   1 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     ...    11.51 (98.60%)
Average number of large basis fcns per batch ...    23.27 (99.30%)

Final grid set up in    0.1 sec
Final integration                            ... done (   0.2 sec)
Change in XC energy                          ...    -0.000632177
Integrated number of electrons               ...     9.999972194
Previous integrated no of electrons          ...     9.997308764

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

Total Energy       :          -76.36096865 Eh           -2077.88759 eV

Components:
Nuclear Repulsion  :            9.02853178 Eh             245.67884 eV
Electronic Energy  :          -85.38950043 Eh           -2323.56643 eV

One Electron Energy:         -122.78420675 Eh           -3341.12813 eV
Two Electron Energy:           37.39470633 Eh            1017.56169 eV

Virial components:
Potential Energy   :         -152.14719691 Eh           -4140.13571 eV
Kinetic Energy     :           75.78622827 Eh            2062.24811 eV
Virial Ratio       :            2.00758370


DFT components:
N(Alpha)           :        4.999986097049 electrons
N(Beta)            :        4.999986097049 electrons
N(Total)           :        9.999972194099 electrons
E(X)               :       -8.978107928214 Eh       
E(C)               :       -0.363657866393 Eh       
E(XC)              :       -9.341765794607 Eh       

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

  Last Energy change         ...   2.1194e-010  Tolerance :  1.0000e-007
  Last MAX-Density change    ...   2.2815e-006  Tolerance :  1.0000e-006
  Last RMS-Density change    ...   2.1216e-007  Tolerance :  1.0000e-008
  Last DIIS Error            ...   5.4809e-006  Tolerance :  1.0000e-006

             **** THE GBW FILE WAS UPDATED (H2O_xyz_opt_freq_compound_jobs.gbw) ****
             **** DENSITY FILE WAS UPDATED (H2O_xyz_opt_freq_compound_jobs.scfp.tmp) ****
             **** ENERGY FILE WAS UPDATED (H2O_xyz_opt_freq_compound_jobs.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV)
   0   2.0000     -18.761255      -510.5197
   1   2.0000      -0.890494       -24.2316
   2   2.0000      -0.454820       -12.3763
   3   2.0000      -0.313673        -8.5355
   4   2.0000      -0.232304        -6.3213
   5   0.0000       0.029714         0.8086
   6   0.0000       0.104561         2.8452
   7   0.0000       0.507260        13.8033
   8   0.0000       0.572129        15.5684
   9   0.0000       0.862220        23.4622
  10   0.0000       0.863175        23.4882
  11   0.0000       0.955965        26.0131
  12   0.0000       1.042864        28.3778
  13   0.0000       1.287047        35.0223
  14   0.0000       1.328396        36.1475
  15   0.0000       1.474602        40.1260
  16   0.0000       1.719104        46.7792
  17   0.0000       2.098049        57.0908
  18   0.0000       2.149332        58.4863
  19   0.0000       2.868908        78.0670
  20   0.0000       2.893118        78.7257
  21   0.0000       3.081793        83.8598
  22   0.0000       3.375968        91.8648
  23   0.0000       3.719696       101.2181

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 O :   -0.294667
   1 H :    0.147333
   2 H :    0.147333
Sum of atomic charges:   -0.0000000

--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
  0 O s       :     3.702114  s :     3.702114
      pz      :     1.476893  p :     4.582187
      px      :     1.958172
      py      :     1.147122
      dz2     :     0.001635  d :     0.010366
      dxz     :     0.001254
      dyz     :     0.006805
      dx2y2   :     0.000671
      dxy     :     0.000000
  1 H s       :     0.783159  s :     0.783159
      pz      :     0.021892  p :     0.069508
      px      :     0.020287
      py      :     0.027329
  2 H s       :     0.783159  s :     0.783159
      pz      :     0.021892  p :     0.069508
      px      :     0.020287
      py      :     0.027329


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 O :   -0.153717
   1 H :    0.076858
   2 H :    0.076858

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 O s       :     3.455048  s :     3.455048
      pz      :     1.555193  p :     4.679433
      px      :     1.893879
      py      :     1.230361
      dz2     :     0.001161  d :     0.019235
      dxz     :     0.000411
      dyz     :     0.014707
      dx2y2   :     0.002956
      dxy     :     0.000000
  1 H s       :     0.751341  s :     0.751341
      pz      :     0.060960  p :     0.171801
      px      :     0.052855
      py      :     0.057986
  2 H s       :     0.751341  s :     0.751341
      pz      :     0.060960  p :     0.171801
      px      :     0.052855
      py      :     0.057986


                      *****************************
                      * 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      8.2947     8.0000    -0.2947     2.0174     2.0174     0.0000
  1 H      0.8527     1.0000     0.1473     1.0147     1.0147     0.0000
  2 H      0.8527     1.0000     0.1473     1.0147     1.0147     0.0000

  Mayer bond orders larger than 0.1
B(  0-O ,  1-H ) :   1.0087 B(  0-O ,  2-H ) :   1.0087 


Error returned from the GENNBO program
Return code = 1




                                *** returned from GENNBO program ***

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

Total SCF time: 0 hours 0 min 0 sec 

Total time                  ....       0.922 sec
Sum of individual times     ....       0.937 sec  (101.6%)

Fock matrix formation       ....       0.719 sec  ( 78.0%)
  Coulomb formation         ....       0.438 sec  ( 60.9% of F)
  Split-RI-J                ....       0.438 sec  ( 60.9% of F)
  XC integration            ....       0.249 sec  ( 34.6% of F)
    Basis function eval.    ....       0.047 sec  ( 18.9% of XC)
    Density eval.           ....       0.078 sec  ( 31.3% of XC)
    XC-Functional eval.     ....       0.031 sec  ( 12.4% of XC)
    XC-Potential eval.      ....       0.031 sec  ( 12.4% of XC)
Diagonalization             ....       0.000 sec  (  0.0%)
Density matrix formation    ....       0.000 sec  (  0.0%)
Population analysis         ....       0.078 sec  (  8.5%)
Initial guess               ....       0.015 sec  (  1.6%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       0.000 sec  (  0.0%)
Grid generation             ....       0.125 sec  ( 13.6%)

-------------------------   ----------------
FINAL SINGLE POINT ENERGY      -76.360968646
-------------------------   ----------------


                            ***************************************
                            *     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_xyz_opt_freq_compound_jobs.gbw
Electron density file                           ... H2O_xyz_opt_freq_compound_jobs.scfp.tmp

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.00000      -0.00000      -0.24178
Nuclear contribution   :     -0.00000       0.00000       1.02038
                        -----------------------------------------
Total Dipole Moment    :     -0.00000      -0.00000       0.77860
                        -----------------------------------------
Magnitude (a.u.)       :      0.77860
Magnitude (Debye)      :      1.97904


----------------------------------------------------------------------------
                           ORCA NUMERICAL FREQUENCIES
----------------------------------------------------------------------------

Number of atoms                ... 3
Central differences            ... NOT used
Number of displacements        ... 9
Numerical increment            ...  0.005 bohr
IR-spectrum generation         ... on
Raman-spectrum generation      ... off
Surface Crossing Hessian       ... off

The output will be reduced. Please look at the following files:
SCF program output             ... >H2O_xyz_opt_freq_compound_jobs.lastscf
Integral program output        ... >H2O_xyz_opt_freq_compound_jobs.lastint
Gradient program output        ... >H2O_xyz_opt_freq_compound_jobs.lastgrad
Dipole moment program output   ... >H2O_xyz_opt_freq_compound_jobs.lastmom


                <<<Energy and Gradient at the input geometry>>>
                     <<<Displacing   1/coordinate 1 (+)>>>
                     <<<Displacing   1/coordinate 2 (+)>>>
                     <<<Displacing   1/coordinate 3 (+)>>>
                     <<<Displacing   2/coordinate 1 (+)>>>
                     <<<Displacing   2/coordinate 2 (+)>>>
                     <<<Displacing   2/coordinate 3 (+)>>>
                     <<<Displacing   3/coordinate 1 (+)>>>
                     <<<Displacing   3/coordinate 2 (+)>>>
                     <<<Displacing   3/coordinate 3 (+)>>>

-----------------------
VIBRATIONAL FREQUENCIES
-----------------------

   0:         0.00 cm**-1
   1:         0.00 cm**-1
   2:         0.00 cm**-1
   3:         0.00 cm**-1
   4:         0.00 cm**-1
   5:         0.00 cm**-1
   6:      1606.12 cm**-1
   7:      3678.02 cm**-1
   8:      3777.72 cm**-1


------------
NORMAL MODES
------------

These modes are the cartesian displacements weighted by the diagonal matrix
M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom
Thus, these vectors are normalized but *not* orthogonal

                  0          1          2          3          4          5    
      0       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
      1       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
      2       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
      3       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
      4       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
      5       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
      6       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
      7       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
      8       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
                   6          7          8    
      0       0.000000   0.000000   0.000000
      1       0.000093   0.004355   0.069001
      2      -0.070076   0.050588  -0.003199
      3       0.000000   0.000000   0.000000
      4      -0.434645  -0.613841  -0.509296
      5       0.555523  -0.429384  -0.416932
      6       0.000000   0.000000   0.000000
      7       0.433164   0.544714  -0.585891
      8       0.556720  -0.373547   0.467702


-----------
IR SPECTRUM
-----------

 Mode    freq (cm**-1)   T**2         TX         TY         TZ
-------------------------------------------------------------------
   6:      1606.12   45.965085  (  0.000000  -0.000147   6.779756)
   7:      3678.02    2.615006  (  0.000000  -0.276973  -1.593202)
   8:      3777.72   19.770076  ( -0.000000  -4.445384   0.092927)

The first frequency considered to be a vibration is 6
The total number of vibrations considered is 3


--------------------------
THERMOCHEMISTRY AT 298.15K
--------------------------

Temperature         ... 298.15 K
Pressure            ... 1.00 atm
Total Mass          ... 18.02 AMU

Throughout the following assumptions are being made:
  (1) The electronic state is orbitally nondegenerate
  (2) There are no thermally accessible electronically excited states
  (3) Hindered rotations indicated by low frequency modes) are not
      treated as such but are treated as vibrations and this may
      case some error
  (4) All equations used are the standard statistical mechanics
      equations for an ideal gas
  (5) All vibrations are strinctly harmonic


------------
INNER ENERGY
------------

The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans)
    E(el)   - is the total energy from the electronic structure calculation
              = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc)
    E(ZPE)  - the the zero temperature vibrational energy from the frequency calculation
    E(vib)  - the the finite temperature correction to E(ZPE) due to population
              of excietd vibrational states
    E(rot)  - is the rotational thermal energy
    E(trans)- is the translational thermal energy

Summary of contributions to the inner energy U:
Electronic energy                ...    -76.36096852 Eh
Zero point energy                ...      0.02064443 Eh      12.95 kcal/mol
Thermal vibrational correction   ...      0.00000315 Eh       0.00 kcal/mol
Thermal rotational correction    ...      0.00141627 Eh       0.89 kcal/mol
Thermal translational correction ...      0.00141627 Eh       0.89 kcal/mol
-----------------------------------------------------------------------
Total thermal energy                    -76.33748839 Eh


Summary of corrections to the electronic energy:
(perhaps to be used in another calculation)
Total thermal correction                  0.00283570 Eh       1.78 kcal/mol
Non-thermal (ZPE) correction              0.02064443 Eh      12.95 kcal/mol
-----------------------------------------------------------------------
Total correction                          0.02348012 Eh      14.73 kcal/mol


--------
ENTHALPY
--------

The enthalpy is H = U + kB*T
                kB is Boltmann's constant
Total free energy                 ...    -76.33748839 Eh 
Thermal Enthalpy correction       ...      0.00094421 Eh       0.59 kcal/mol
-----------------------------------------------------------------------
Total Enthalpy                    ...    -76.33654419 Eh


-------
ENTROPY
-------

The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)
     S(el)   - electronic entropy
     S(vib)  - vibrational entropy
     S(rot)  - rotational entropy
     S(trans)- translational entropy
The entropies will be listed as mutliplied by the temperature to get
units of energy

Electronic entropy                ...      0.00000000 Eh      0.00 kcal/mol
Vibrational entropy               ...      0.00000356 Eh      0.00 kcal/mol
Rotational entropy                ...      0.00464503 Eh      2.91 kcal/mol
Translational entropy             ...      0.01644380 Eh     10.32 kcal/mol
-----------------------------------------------------------------------
Final entropy term                ...      0.02109239 Eh     13.24 kcal/mol


CAUTION: The rotational entropy is not quite correctly treated here
         because it includes a symmetry number that is not yet croorectly
         implemented in ORCA!
For a nonlinear molecule the correct rotational entropy is:
    S(rot) = R*(ln(qrot/sn)+1.5)
    R    = 8.31441 J/mol/K = 1.987191683e-3 kcal/mol/K
    qrot =   91.6749704
    sn is the rotational symmetry number. We have assumed 3 here
       if it is different for your molecule then you should correct
       the printed rotational entropy by manually evaluating the equation
       as given above

For convenience we print out the resulting values for sn=1 - 12:
 sn= 1  qrot/sn=      91.6750 T*S(rot)=     3.57 kcal/mol T*S(tot)=    13.89 kcal/mol
 sn= 2  qrot/sn=      45.8375 T*S(rot)=     3.16 kcal/mol T*S(tot)=    13.48 kcal/mol
 sn= 3  qrot/sn=      30.5583 T*S(rot)=     2.91 kcal/mol T*S(tot)=    13.24 kcal/mol
 sn= 4  qrot/sn=      22.9187 T*S(rot)=     2.74 kcal/mol T*S(tot)=    13.07 kcal/mol
 sn= 5  qrot/sn=      18.3350 T*S(rot)=     2.61 kcal/mol T*S(tot)=    12.93 kcal/mol
 sn= 6  qrot/sn=      15.2792 T*S(rot)=     2.50 kcal/mol T*S(tot)=    12.82 kcal/mol
 sn= 7  qrot/sn=      13.0964 T*S(rot)=     2.41 kcal/mol T*S(tot)=    12.73 kcal/mol
 sn= 8  qrot/sn=      11.4594 T*S(rot)=     2.33 kcal/mol T*S(tot)=    12.65 kcal/mol
 sn= 9  qrot/sn=      10.1861 T*S(rot)=     2.26 kcal/mol T*S(tot)=    12.58 kcal/mol
 sn=10  qrot/sn=       9.1675 T*S(rot)=     2.20 kcal/mol T*S(tot)=    12.52 kcal/mol
 sn=11  qrot/sn=       8.3341 T*S(rot)=     2.14 kcal/mol T*S(tot)=    12.47 kcal/mol
 sn=12  qrot/sn=       7.6396 T*S(rot)=     2.09 kcal/mol T*S(tot)=    12.41 kcal/mol


-------------------
GIBBS FREE ENTHALPY
-------------------

The Gibbs free enthalpy is G = H - T*S

Total enthalpy                    ...    -76.33654419 Eh 
Total entropy correction          ...     -0.02109239 Eh    -13.24 kcal/mol
-----------------------------------------------------------------------
Final Gibbs free enthalpy         ...    -76.35763657 Eh

For completeness - the Gibbs free enthalpy minus the electronic energy
G-E(el)                           ...      0.00333195 Eh      2.09 kcal/mol


Timings for individual modules:

Sum of individual times         ...       46.794 sec (=   0.780 min)
GTO integral calculation        ...        9.155 sec (=   0.153 min)  19.6 %
SCF iterations                  ...       27.468 sec (=   0.458 min)  58.7 %
SCF Gradient evaluation         ...       10.171 sec (=   0.170 min)  21.7 %



                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 12 seconds 48 msec
