orca3.2984925.out 42.5 KB
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                                 *****************
                                 * O   R   C   A *
                                 *****************

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

                  #######################################################
                  #                        -***-                        #
                  #  Department of molecular theory and spectroscopy    #
                  #              Directorship: Frank Neese              #
                  # Max Planck Institute for Chemical Energy Conversion #
                  #                  D-45470 Muelheim/Ruhr              #
                  #                       Germany                       #
                  #                                                     #
                  #                  All rights reserved                #
                  #                        -***-                        #
                  #######################################################


                         Program Version 3.0.3 - RELEASE   -


 With contributions from (in alphabetic order):
   Ute Becker             : Parallelization
   Dmytro Bykov           : SCF Hessian
   Dmitry Ganyushin       : Spin-Orbit,Spin-Spin,Magnetic field MRCI
   Andreas Hansen         : Spin unrestricted coupled pair/coupled cluster methods
   Dimitrios Liakos       : Extrapolation schemes; parallel MDCI
   Robert Izsak           : Overlap fitted RIJCOSX, COSX-SCS-MP3
   Christian Kollmar      : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
   Simone Kossmann        : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
   Taras Petrenko         : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
   Christoph Reimann      : Effective Core Potentials
   Michael Roemelt        : Restricted open shell CIS
   Christoph Riplinger    : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
   Barbara Sandhoefer     : DKH picture change effects
   Igor Schapiro          : Molecular dynamics
   Kantharuban Sivalingam : CASSCF convergence, NEVPT2
   Boris Wezisla          : Elementary symmetry handling
   Frank Wennmohs         : Technical directorship


 We gratefully acknowledge several colleagues who have allowed us to
 interface, adapt or use parts of their codes:
   Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
                                                   DFT functionals, gCP
   Ed Valeev                                     : LibInt (2-el integral package), F12 methods
   Garnet Chan, S. Sharma, R. Olivares           : DMRG
   Ulf Ekstrom                                   : XCFun DFT Library
   Mihaly Kallay                                 : mrcc  (arbitrary order and MRCC methods)
   Andreas Klamt, Michael Diedenhofen            : otool_cosmo (COSMO solvation model)
   Frank Weinhold                                : gennbo (NPA and NBO analysis)
   Christopher J. Cramer and Donald G. Truhlar   : smd solvation model


 Your calculation uses the libint2 library for the computation of 2-el integrals
 For citations please refer to: http://libint.valeyev.net

 This ORCA versions uses:
   CBLAS   interface :  Fast vector & matrix operations
   LAPACKE interface :  Fast linear algebra routines


WARNING: Replacing TZV by TZV-ZORA
Your calculation utilizes the basis: TZV-ZORA
Cite in your paper:
H - Ba, Hf - Hg: D. A. Pantazis, X. Y. Chen, C. R. Landis and F. Neese, J. Chem. Theory Comput. 4, 908 (2008)
La-Lu          : D. A. Pantazis and F. Neese, J. Chem. Theory Comput. 5, 2229 (2009)
Ac-Lr          : D. A. Pantazis and F. Neese, J. Chem. Theory Comput. 7, 677 (2011)
Tl-Rn          : D. A. Pantazis and F. Neese, Theor. Chem. Acc. 131, 1292 (2012)

================================================================================
                                        WARNINGS
                       Please study these warnings very carefully!
================================================================================
Now building the actual basis set


INFO   : the flag for use of LIBINT has been found!

================================================================================
                                       INPUT FILE
================================================================================
NAME = orca.inp
|  1> ! PBE0 def2-TZVP(-f) def2-TZVP/J ZORA TightSCF
|  2> #
|  3> %maxcore 1024
|  4> #
|  5> #%tddft	OrbWin[0] = 0,0,-1,-1
|  6> #	NRoots 25
|  7> #	MaxDim 150
|  8> #	DoQuad true
|  9> #	end
| 10> #
| 11> * int 0 1
| 12> Zr 0 0 0 0 0 0
| 13> O 1 2 3 2.15 0 0
| 14> O 1 2 3 2.15 109.4712 0
| 15> O 1 2 3 2.15 109.4712 120
| 16> O 1 2 3 2.15 109.4712 240
| 17> *
| 18> 
| 19>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  Zr     0.000000    0.000000    0.000000
  O      2.150000    0.000000    0.000000
  O     -0.716666    2.027040    0.000000
  O     -0.716666   -1.013520   -1.755468
  O     -0.716666   -1.013520    1.755468

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG    MASS        X           Y           Z
   0 Zr   40.0000    0    91.220          0.000000000000000          0.000000000000000          0.000000000000000
   1 O     8.0000    0    15.999          4.062911187930691          0.000000000000000          0.000000000000000
   2 O     8.0000    0    15.999         -1.354302349776838          3.830549890864406          0.000000000000000
   3 O     8.0000    0    15.999         -1.354302349776838         -1.915274945432202         -3.317353515952285
   4 O     8.0000    0    15.999         -1.354302349776838         -1.915274945432205          3.317353515952284

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 Zr     0   0   0   0.000000     0.000     0.000
 O      1   2   3   2.150000     0.000     0.000
 O      1   2   3   2.150000   109.471     0.000
 O      1   2   3   2.150000   109.471   120.000
 O      1   2   3   2.150000   109.471   240.000

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 Zr     0   0   0   0.000000     0.000     0.000
 O      1   2   3   4.062911     0.000     0.000
 O      1   2   3   4.062911   109.471     0.000
 O      1   2   3   4.062911   109.471   120.000
 O      1   2   3   4.062911   109.471   240.000

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

 Group   1 Type Zr  : 19s14p9d1f contracted to 12s9p5d1f pattern {811111111111/611111111/51111/1}
 Group   2 Type O   : 11s6p2d contracted to 6s3p2d pattern {611111/411/11}

Atom   0Zr   basis set group =>   1
Atom   1O    basis set group =>   2
Atom   2O    basis set group =>   2
Atom   3O    basis set group =>   2
Atom   4O    basis set group =>   2

INFORMATION: There is an auxiliary basis set but the global RI flag is NOT set

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

 Group   1 Type Zr  : 26s7p4d3f4g contracted to 26s7p4d3f4g pattern {11111111111111111111111111/1111111/1111/111/1111}
 Group   2 Type O   : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}

Atom   0Zr   basis set group =>   1
Atom   1O    basis set group =>   2
Atom   2O    basis set group =>   2
Atom   3O    basis set group =>   2
Atom   4O    basis set group =>   2
------------------------------------------------------------------------------
                           ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------

                         BASIS SET STATISTICS AND STARTUP INFO

 # of primitive gaussian shells          ...  119
 # of primitive gaussian functions       ...  269
 # of contracted shell                   ...   71
 # of contracted basis functions         ...  171
 Highest angular momentum                ...    3
 Maximum contraction depth               ...    8
 Integral package used                   ... LIBINT
 Integral threshhold            Thresh   ...  2.500e-11
 Primitive cut-off              TCut     ...  2.500e-12


                              INTEGRAL EVALUATION

 One electron integrals                  ... done
 Pre-screening matrix                    ... done
 Shell pair data                         ... done (   0.001 sec)

------------------------------------------------------------------------------
                          ORCA RELATIVISTIC HAMILTONIAN
------------------------------------------------------------------------------

Relativistic Method            ... ZORA(MP)
Treatment of potential         ... Van Wuellen
Nucleus model                  ... Point Nucleus
Speed of light used            ... 137.03598950000000


            *************************************************
            *         ZERO ORDER REGULAR APPROXIMATION      *
            *                     ZORA(MP)                  *
            *            Programmed by FN according to      *
            *                   C. van Wuellen              *
            *       J. Chem. Phys. (1998) vol 109, 392-399  *
            *************************************************

Terms included in model potential: +V(e,N)+V(C)+V(Xa)+V(VWN-V)
Basis function cutoff value   ... 1.000000e-11
Loading the fitted atomic densities (ZORA)   ... done
Calculating the cutoffs                      ... done
Number of fit functions                      ... 72
Setting up the integration grid ... done
-------------------------------------------------------------------------------
                                 ORCA SCF
-------------------------------------------------------------------------------

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... PBE
   PBE kappa parameter  XKappa          ....  0.804000
 Correlation Functional Correlation     .... PBE
 LDA part of GGA corr.  LDAOpt          .... PW91-LDA
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.250000
   Scaling of DF-GGA-X  ScalDFX         ....  0.750000
   Scaling of DF-GGA-C  ScalDFC         ....  1.000000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   NL short-range parameter             ....  6.900000

Relativistic Settings:
 Scalar relativistic method             .... ZORA
 Speed of light used       Velit        ....       137.035989
Orbital energies will be scaled


General Settings:
 Integral files         IntName         .... orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....   72
 Basis Dimension        Dim             ....  171
 Nuclear Repulsion      ENuc            ....    372.9225043875 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
   Integral package                     .... LIBINT
 Reset frequeny         DirectResetFreq ....    20
 Integral Threshold     Thresh          ....  2.500e-11 Eh
 Primitive CutOff       TCut            ....  2.500e-12 Eh

Convergence Tolerance:
 Convergence Check Mode ConvCheckMode   .... Total+1el-Energy
 Energy Change          TolE            ....  1.000e-08 Eh
 1-El. energy change                    ....  1.000e-05 Eh
 DIIS Error             TolErr          ....  5.000e-07


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 2.808e-04
Time for diagonalization                   ...    0.021 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.030 sec
Total time needed                          ...    0.051 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-11
Integration weight cutoff        WCut        ...    1.0000e-14
Grids for H and He will be reduced by one unit

# of grid points (after initial pruning)     ...  10144 (   0.0 sec)
# of grid points (after weights+screening)   ...  10006 (   0.0 sec)
nearest neighbour list constructed           ...    0.0 sec
Grid point re-assignment to atoms done       ...    0.0 sec
Grid point division into batches done        ...    0.0 sec
Reduced shell lists constructed in    0.1 sec

Total number of grid points                  ...    10006
Total number of batches                      ...      159
Average number of points per batch           ...       62
Average number of grid points per atom       ...     2001
Average number of shells per batch           ...    36.33 (51.16%)
Average number of basis functions per batch  ...    97.36 (56.94%)
Average number of large shells per batch     ...    28.12 (77.41%)
Average number of large basis fcns per batch ...    75.66 (77.71%)
Maximum spatial batch extension              ...  29.88, 39.26, 23.08 au
Average spatial batch extension              ...   5.40,  5.28,  4.77 au

Time for grid setup =    0.098 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading ZORA relativistic densities                ... done
Calculating cut-offs                               ... done
Setting up the integral package                    ... done
Initializing the effective Hamiltonian             ... done
Starting the Coulomb interaction                   ... done (   0.1 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.1 sec)
  promolecular density results
     # of electrons  =     72.000172418
     EX              =   -146.635381574
     EC              =     -3.009949458
     EX+EC           =   -149.645331032
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 (   0.4 sec)
                      ------------------
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -3930.4821646032   0.000000000000 0.09778776  0.00239970  0.9273825 0.7000
  1  -3930.6478747193  -0.165710116075 0.03229807  0.00090995  0.6384304 0.7000
  2  -3930.6680925462  -0.020217826842 0.01386013  0.00054287  0.4410121 0.7000
  3  -3930.7128407669  -0.044748220788 0.01696035  0.00034893  0.3053762 0.7000
  4  -3930.7376607901  -0.024820023104 0.01121268  0.00023270  0.2115664 0.7000
                               ***Turning on DIIS***
  5  -3930.7571940411  -0.019533251055 0.00999822  0.00018940  0.1465309 0.7000
  6  -3930.7700893397  -0.012895298543 0.00350264  0.00013678  0.1014594 0.7000
  7  -3930.7794597623  -0.009370422625 0.00960522  0.00035509  0.0703323 0.0000
  8  -3930.8010496876  -0.021589925324 0.00522515  0.00009092  0.0113424 0.0000
  9  -3930.8014950879  -0.000445400269 0.00190785  0.00005459  0.0032672 0.0000
 10  -3930.8015295650  -0.000034477128 0.00140595  0.00003099  0.0023958 0.0000
 11  -3930.8015617107  -0.000032145696 0.00063194  0.00002352  0.0015361 0.0000
 12  -3930.8015809698  -0.000019259133 0.00058511  0.00002017  0.0011718 0.0000
 13  -3930.8015925861  -0.000011616234 0.00257064  0.00005840  0.0006752 0.0000
 14  -3930.8016139923  -0.000021406222 0.00083540  0.00002270  0.0008866 0.0000
 15  -3930.8016121232   0.000001869125 0.00026024  0.00000791  0.0013380 0.0000
 16  -3930.8016178075  -0.000005684392 0.00034086  0.00000885  0.0010257 0.0000
 17  -3930.8016229354  -0.000005127810 0.00145519  0.00003385  0.0006019 0.0000
 18  -3930.8016260493  -0.000003113959 0.00014454  0.00000440  0.0013664 0.0000
 19  -3930.8016283583  -0.000002308975 0.00052978  0.00001233  0.0009409 0.0000
               *** Restarting incremental Fock matrix formation ***
                                   *** Resetting DIIS ***
 20  -3930.8016335611  -0.000005202832 0.00310531  0.00006055  0.0005368 0.0000
 21  -3930.8014822920   0.000151269151 0.00060264  0.00001344  0.0060171 0.0000
 22  -3930.8015527639  -0.000070471925 0.00046313  0.00000949  0.0044649 0.0000
 23  -3930.8015882907  -0.000035526824 0.00037504  0.00000747  0.0034292 0.0000
 24  -3930.8016086784  -0.000020387684 0.00030826  0.00000604  0.0026517 0.0000
 25  -3930.8016209191  -0.000012240652 0.00064102  0.00001100  0.0020388 0.0000
 26  -3930.8016328344  -0.000011915364 0.00075011  0.00001368  0.0011602 0.0000
 27  -3930.8016361828  -0.000003348398 0.00033274  0.00000726  0.0011042 0.0000
 28  -3930.8016392212  -0.000003038364 0.00093164  0.00002372  0.0002792 0.0000
 29  -3930.8016374154   0.000001805804 0.00005663  0.00000143  0.0013606 0.0000
 30  -3930.8016381999  -0.000000784474 0.00003381  0.00000095  0.0012296 0.0000
 31  -3930.8016386693  -0.000000469471 0.00016514  0.00000343  0.0011493 0.0000
 32  -3930.8016391896  -0.000000520299 0.00004445  0.00000156  0.0011954 0.0000
 33  -3930.8016399286  -0.000000739022 0.00091580  0.00001748  0.0010434 0.0000
 34  -3930.8016363776   0.000003551079 0.00025247  0.00000746  0.0018872 0.0000
 35  -3930.8016402099  -0.000003832349 0.00014460  0.00000450  0.0010989 0.0000
 36  -3930.8016420687  -0.000001858737 0.00056099  0.00001392  0.0007042 0.0000
 37  -3930.8016437230  -0.000001654361 0.00023035  0.00000507  0.0004035 0.0000
 38  -3930.8016440714  -0.000000348391 0.00036298  0.00000935  0.0003537 0.0000
 39  -3930.8016446447  -0.000000573318 0.00022531  0.00000513  0.0003676 0.0000
               *** Restarting incremental Fock matrix formation ***
                                   *** Resetting DIIS ***
 40  -3930.8016453202  -0.000000675441 0.00086551  0.00002086  0.0002047 0.0000
 41  -3930.8016269557   0.000018364454 0.00020280  0.00000466  0.0025594 0.0000
 42  -3930.8016355712  -0.000008615466 0.00013070  0.00000330  0.0018752 0.0000
 43  -3930.8016399313  -0.000004360112 0.00010654  0.00000260  0.0014190 0.0000
 44  -3930.8016424336  -0.000002502283 0.00008846  0.00000211  0.0010780 0.0000
 45  -3930.8016439316  -0.000001498031 0.00097307  0.00001960  0.0008116 0.0000
 46  -3930.8016408090   0.000003122645 0.00015615  0.00000340  0.0013459 0.0000
 47  -3930.8016428192  -0.000002010219 0.00012050  0.00000256  0.0010492 0.0000
 48  -3930.8016437517  -0.000000932545 0.00038379  0.00000658  0.0009861 0.0000
 49  -3930.8016452096  -0.000001457920 0.00017813  0.00000550  0.0006103 0.0000
 50  -3930.8016463707  -0.000001161060 0.00029917  0.00000861  0.0002663 0.0000
 51  -3930.8016458668   0.000000503857 0.00028654  0.00000509  0.0006096 0.0000
 52  -3930.8016468068  -0.000000939967 0.00018183  0.00000430  0.0000533 0.0000
 53  -3930.8016468847  -0.000000077891 0.00012177  0.00000279  0.0001154 0.0000
 54  -3930.8016469864  -0.000000101649 0.00010480  0.00000295  0.0000888 0.0000
 55  -3930.8016467062   0.000000280123 0.00009464  0.00000264  0.0002493 0.0000
 56  -3930.8016469584  -0.000000252151 0.00007240  0.00000201  0.0000589 0.0000
 57  -3930.8016469774  -0.000000019027 0.00010876  0.00000264  0.0001044 0.0000
 58  -3930.8016470645  -0.000000087047 0.00016051  0.00000360  0.0000460 0.0000
 59  -3930.8016471393  -0.000000074799 0.00006321  0.00000166  0.0000489 0.0000
               *** Restarting incremental Fock matrix formation ***
                                   *** Resetting DIIS ***
 60  -3930.8016471490  -0.000000009699 0.00039352  0.00000835  0.0000699 0.0000
 61  -3930.8016440264   0.000003122539 0.00037612  0.00000819  0.0009306 0.0000
 62  -3930.8016471870  -0.000003160555 0.00004877  0.00000132  0.0000784 0.0000
 63  -3930.8016471746   0.000000012389 0.00003317  0.00000109  0.0000917 0.0000
 64  -3930.8016472008  -0.000000026185 0.00005379  0.00000135  0.0000485 0.0000
 65  -3930.8016471918   0.000000008918 0.00003552  0.00000107  0.0000958 0.0000
 66  -3930.8016472234  -0.000000031558 0.00006299  0.00000147  0.0000350 0.0000
 67  -3930.8016471675   0.000000055865 0.00008079  0.00000211  0.0001306 0.0000
 68  -3930.8016472345  -0.000000066951 0.00006552  0.00000146  0.0000185 0.0000
 69  -3930.8016472453  -0.000000010823 0.00001356  0.00000038  0.0000305 0.0000
 70  -3930.8016472436   0.000000001744 0.00006785  0.00000152  0.0000299 0.0000
 71  -3930.8016472541  -0.000000010579 0.00002024  0.00000047  0.0000200 0.0000
 72  -3930.8016472511   0.000000003059 0.00011474  0.00000258  0.0000314 0.0000
 73  -3930.8016472613  -0.000000010251 0.00004464  0.00000106  0.0000316 0.0000
 74  -3930.8016472601   0.000000001259 0.00002948  0.00000068  0.0000201 0.0000
 75  -3930.8016472631  -0.000000003037 0.00004862  0.00000114  0.0000096 0.0000
 76  -3930.8016472650  -0.000000001850 0.00002036  0.00000050  0.0000147 0.0000
 77  -3930.8016472647   0.000000000236 0.00001473  0.00000040  0.0000103 0.0000
                 **** Energy Check signals convergence ****

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER  78 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-11
Integration weight cutoff        WCut        ...    1.0000e-14
Grids for H and He will be reduced by one unit

# of grid points (after initial pruning)     ...  35530 (   0.0 sec)
# of grid points (after weights+screening)   ...  34964 (   0.0 sec)
nearest neighbour list constructed           ...    0.0 sec
Grid point re-assignment to atoms done       ...    0.0 sec
Grid point division into batches done        ...    0.2 sec
Reduced shell lists constructed in    0.5 sec

Total number of grid points                  ...    34964
Total number of batches                      ...      549
Average number of points per batch           ...       63
Average number of grid points per atom       ...     6993
Average number of shells per batch           ...    32.71 (46.07%)
Average number of basis functions per batch  ...    87.65 (51.26%)
Average number of large shells per batch     ...    25.04 (76.56%)
Average number of large basis fcns per batch ...    66.99 (76.43%)
Maximum spatial batch extension              ...  31.14, 31.14, 31.14 au
Average spatial batch extension              ...   3.67,  3.60,  3.46 au

Final grid set up in    0.5 sec
Final integration                            ... done (   0.5 sec)
Change in XC energy                          ...     0.000786521
Integrated number of electrons               ...    72.000012111
Previous integrated no of electrons          ...    72.000782664

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

Total Energy       :        -3930.80086074 Eh         -106962.52929 eV

Components:
Nuclear Repulsion  :          372.92250439 Eh           10147.73725 eV
Electronic Energy  :        -4303.72336513 Eh         -117110.26654 eV

One Electron Energy:        -6153.61532159 Eh         -167448.38581 eV
Two Electron Energy:         1849.89195646 Eh           50338.11928 eV

Virial components:
Potential Energy   :        -7959.45385585 Eh         -216587.75053 eV
Kinetic Energy     :         4028.65299510 Eh          109625.22124 eV
Virial Ratio       :            1.97571095


DFT components:
N(Alpha)           :       36.000006055514 electrons
N(Beta)            :       36.000006055514 electrons
N(Total)           :       72.000012111029 electrons
E(X)               :     -108.772329394714 Eh       
E(C)               :       -3.027556144254 Eh       
E(XC)              :     -111.799885538968 Eh       

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

  Last Energy change         ...   -8.5356e-10  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.1499e-05  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    3.3516e-07  Tolerance :   5.0000e-09
  Last DIIS Error            ...    5.4309e-06  Tolerance :   5.0000e-07

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

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000    -671.582720    -18274.6949 
   1   2.0000     -92.246196     -2510.1466 
   2   2.0000     -82.205734     -2236.9317 
   3   2.0000     -82.205689     -2236.9305 
   4   2.0000     -82.205598     -2236.9281 
   5   2.0000     -19.350334      -526.5494 
   6   2.0000     -19.349873      -526.5368 
   7   2.0000     -19.342858      -526.3459 
   8   2.0000     -19.342854      -526.3458 
   9   2.0000     -15.439880      -420.1405 
  10   2.0000     -12.156473      -330.7944 
  11   2.0000     -12.156367      -330.7916 
  12   2.0000     -12.156160      -330.7859 
  13   2.0000      -6.770143      -184.2249 
  14   2.0000      -6.770054      -184.2225 
  15   2.0000      -6.769996      -184.2210 
  16   2.0000      -6.769402      -184.2048 
  17   2.0000      -6.769168      -184.1984 
  18   2.0000      -2.221317       -60.4451 
  19   2.0000      -1.365267       -37.1508 
  20   2.0000      -1.364830       -37.1389 
  21   2.0000      -1.364451       -37.1286 
  22   2.0000      -0.985692       -26.8220 
  23   2.0000      -0.979212       -26.6457 
  24   2.0000      -0.973091       -26.4792 
  25   2.0000      -0.970357       -26.4048 
  26   2.0000      -0.418203       -11.3799 
  27   2.0000      -0.417152       -11.3513 
  28   2.0000      -0.409444       -11.1415 
  29   2.0000      -0.409353       -11.1391 
  30   2.0000      -0.397539       -10.8176 
  31   2.0000      -0.384479       -10.4622 
  32   2.0000      -0.379247       -10.3198 
  33   2.0000      -0.368103       -10.0166 
  34   2.0000      -0.363527        -9.8921 
  35   2.0000      -0.359765        -9.7897 
  36   0.0000      -0.309971        -8.4348 
  37   0.0000      -0.307490        -8.3672 
  38   0.0000      -0.090360        -2.4588 
  39   0.0000      -0.090261        -2.4561 
  40   0.0000      -0.057821        -1.5734 
  41   0.0000      -0.057078        -1.5532 
  42   0.0000      -0.056039        -1.5249 
  43   0.0000      -0.036858        -1.0030 
  44   0.0000       0.088747         2.4149 
  45   0.0000       0.090332         2.4581 
  46   0.0000       0.091647         2.4938 
  47   0.0000       0.113813         3.0970 
  48   0.0000       0.352418         9.5898 
  49   0.0000       0.352968         9.6047 
  50   0.0000       0.353103         9.6084 
  51   0.0000       0.375362        10.2141 
  52   0.0000       0.378570        10.3014 
  53   0.0000       0.459526        12.5043 
  54   0.0000       0.461601        12.5608 
  55   0.0000       0.461924        12.5696 
  56   0.0000       0.470042        12.7905 
  57   0.0000       0.473244        12.8776 
  58   0.0000       0.474069        12.9001 
  59   0.0000       0.476936        12.9781 
  60   0.0000       0.515578        14.0296 
  61   0.0000       0.517750        14.0887 
  62   0.0000       0.518159        14.0998 
  63   0.0000       0.571215        15.5435 
  64   0.0000       0.574161        15.6237 
  65   0.0000       0.661347        17.9962 
  66   0.0000       0.664343        18.0777 
  67   0.0000       0.665296        18.1036 
  68   0.0000       0.794462        21.6184 
  69   0.0000       0.794487        21.6191 
  70   0.0000       0.795054        21.6345 
  71   0.0000       0.801761        21.8170 
  72   0.0000       0.803072        21.8527 
  73   0.0000       0.804724        21.8976 
  74   0.0000       0.815223        22.1833 
  75   0.0000       0.993581        27.0367 
  76   0.0000       0.993940        27.0465 
  77   0.0000       0.994281        27.0558 
  78   0.0000       1.000562        27.2267 
  79   0.0000       1.418273        38.5932 
  80   0.0000       1.420582        38.6560 
  81   0.0000       1.422109        38.6976 
  82   0.0000       1.426024        38.8041 
  83   0.0000       1.426394        38.8142 
  84   0.0000       1.441499        39.2252 
  85   0.0000       1.489271        40.5251 
  86   0.0000       1.490795        40.5666 
  87   0.0000       1.491862        40.5956 
  88   0.0000       1.608908        43.7806 
  89   0.0000       1.622615        44.1536 
  90   0.0000       1.625587        44.2345 
  91   0.0000       1.664119        45.2830 
  92   0.0000       1.674477        45.5648 
  93   0.0000       1.679722        45.7075 
  94   0.0000       1.681990        45.7693 
  95   0.0000       1.682593        45.7857 
  96   0.0000       1.775493        48.3136 
  97   0.0000       1.776028        48.3282 
  98   0.0000       1.777258        48.3617 
  99   0.0000       2.101430        57.1828 
 100   0.0000       2.251565        61.2682 
 101   0.0000       2.253767        61.3281 
 102   0.0000       2.328354        63.3577 
 103   0.0000       2.330906        63.4272 
 104   0.0000       2.332209        63.4626 
 105   0.0000       2.537314        69.0438 
 106   0.0000       2.540445        69.1290 
 107   0.0000       2.546204        69.2857 
 108   0.0000       2.549354        69.3714 
 109   0.0000       2.552889        69.4677 
 110   0.0000       2.561251        69.6952 
 111   0.0000       2.564024        69.7706 
 112   0.0000       2.569394        69.9168 
 113   0.0000       2.677937        72.8704 
 114   0.0000       2.754952        74.9661 
 115   0.0000       2.756170        74.9992 
 116   0.0000       2.757590        75.0378 
 117   0.0000       2.908046        79.1320 
 118   0.0000       3.076622        83.7191 
 119   0.0000       3.079449        83.7961 
 120   0.0000       3.081503        83.8520 
 121   0.0000       3.666111        99.7599 
 122   0.0000       3.666647        99.7745 
 123   0.0000       3.666958        99.7830 
 124   0.0000       6.135767       166.9627 
 125   0.0000       6.138122       167.0268 
 126   0.0000       6.141372       167.1152 
 127   0.0000       6.142921       167.1574 
 128   0.0000       6.145406       167.2250 
 129   0.0000       6.174179       168.0080 
 130   0.0000       6.177776       168.1058 
 131   0.0000       6.179192       168.1444 
 132   0.0000       6.232690       169.6001 
 133   0.0000       6.234878       169.6596 
 134   0.0000       6.250524       170.0854 
 135   0.0000       6.252572       170.1411 
 136   0.0000       6.265403       170.4903 
 137   0.0000       6.267519       170.5479 
 138   0.0000       6.316758       171.8877 
 139   0.0000       6.325696       172.1309 
 140   0.0000       6.425668       174.8513 
 141   0.0000       6.528925       177.6611 
 142   0.0000       6.530331       177.6993 
 143   0.0000       6.532919       177.7698 
 144   0.0000       9.768811       265.8229 
 145   0.0000       9.769338       265.8372 
 146   0.0000       9.933981       270.3174 
 147   0.0000       9.934089       270.3203 
 148   0.0000       9.934574       270.3335 
 149   0.0000      11.418866       310.7231 
 150   0.0000      11.622652       316.2684 
 151   0.0000      11.622882       316.2747 
 152   0.0000      11.622932       316.2761 
 153   0.0000      14.254065       387.8728 
 154   0.0000      14.257730       387.9725 
 155   0.0000      14.262877       388.1126 
 156   0.0000      14.285425       388.7262 
 157   0.0000      36.490541       992.9581 
 158   0.0000      36.490674       992.9617 
 159   0.0000      36.490871       992.9671 
 160   0.0000      51.361481      1397.6169 
 161   0.0000      77.062609      2096.9802 
 162   0.0000      77.065801      2097.0671 
 163   0.0000      77.069597      2097.1704 
 164   0.0000      77.104162      2098.1109 
 165   0.0000     163.031102      4436.3018 
 166   0.0000     461.212598     12550.2328 
 167   0.0000     461.212645     12550.2341 
 168   0.0000     461.212736     12550.2366 
 169   0.0000     846.072586     23022.8055 
 170   0.0000    5416.948309    147402.6573 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 Zr:    1.597313
   1 O :   -0.387356
   2 O :   -0.386265
   3 O :   -0.411842
   4 O :   -0.411850
Sum of atomic charges:   -0.0000000

--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
  0 Zrs       :     8.218446  s :     8.218446
      pz      :     6.118460  p :    18.330949
      px      :     6.106552
      py      :     6.105937
      dz2     :     2.371006  d :    11.782950
      dxz     :     2.356485
      dyz     :     2.372070
      dx2y2   :     2.357238
      dxy     :     2.326151
      f0      :     0.000684  f :     0.070341
      f+1     :     0.013234
      f-1     :     0.015824
      f+2     :     0.001337
      f-2     :     0.007917
      f+3     :     0.015580
      f-3     :     0.015764
  1 O s       :     3.973657  s :     3.973657
      pz      :     0.809823  p :     4.405598
      px      :     1.732839
      py      :     1.862936
      dz2     :     0.000986  d :     0.008101
      dxz     :     0.001920
      dyz     :     0.000023
      dx2y2   :     0.002761
      dxy     :     0.002412
  2 O s       :     3.973655  s :     3.973655
      pz      :     0.807360  p :     4.404519
      px      :     1.849371
      py      :     1.747788
      dz2     :     0.000987  d :     0.008090
      dxz     :     0.000210
      dyz     :     0.001731
      dx2y2   :     0.002607
      dxy     :     0.002556
  3 O s       :     3.971700  s :     3.971700
      pz      :     1.516436  p :     4.431740
      px      :     1.469431
      py      :     1.445873
      dz2     :     0.002479  d :     0.008402
      dxz     :     0.001942
      dyz     :     0.002270
      dx2y2   :     0.000897
      dxy     :     0.000814
  4 O s       :     3.971700  s :     3.971700
      pz      :     1.516758  p :     4.431748
      px      :     1.469105
      py      :     1.445885
      dz2     :     0.002479  d :     0.008402
      dxz     :     0.001942
      dyz     :     0.002270
      dx2y2   :     0.000897
      dxy     :     0.000814


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 Zr:    1.124839
   1 O :   -0.268341
   2 O :   -0.267020
   3 O :   -0.294736
   4 O :   -0.294742

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 Zrs       :     8.161324  s :     8.161324
      pz      :     6.155662  p :    18.451129
      px      :     6.147703
      py      :     6.147765
      dz2     :     2.451689  d :    12.135425
      dxz     :     2.405709
      dyz     :     2.446295
      dx2y2   :     2.452466
      dxy     :     2.379267
      f0      :     0.001277  f :     0.127282
      f+1     :     0.024555
      f-1     :     0.029917
      f+2     :     0.002454
      f-2     :     0.015096
      f+3     :     0.029130
      f-3     :     0.024852
  1 O s       :     3.836543  s :     3.836543
      pz      :     0.802356  p :     4.420113
      px      :     1.772824
      py      :     1.844933
      dz2     :     0.001980  d :     0.011685
      dxz     :     0.001968
      dyz     :     0.000042
      dx2y2   :     0.005530
      dxy     :     0.002165
  2 O s       :     3.836559  s :     3.836559
      pz      :     0.799903  p :     4.418782
      px      :     1.837754
      py      :     1.781125
      dz2     :     0.001984  d :     0.011679
      dxz     :     0.000237
      dyz     :     0.001771
      dx2y2   :     0.004172
      dxy     :     0.003516
  3 O s       :     3.835761  s :     3.835761
      pz      :     1.540413  p :     4.446980
      px      :     1.461383
      py      :     1.445183
      dz2     :     0.003357  d :     0.011995
      dxz     :     0.002721
      dyz     :     0.003949
      dx2y2   :     0.000884
      dxy     :     0.001084
  4 O s       :     3.835761  s :     3.835761
      pz      :     1.540733  p :     4.446986
      px      :     1.461060
      py      :     1.445193
      dz2     :     0.003357  d :     0.011995
      dxz     :     0.002721
      dyz     :     0.003949
      dx2y2   :     0.000884
      dxy     :     0.001084


                      *****************************
                      * 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 Zr    38.4027    40.0000     1.5973     4.0281     4.0281     0.0000
  1 O      8.3874     8.0000    -0.3874     1.7023     1.7023    -0.0000
  2 O      8.3863     8.0000    -0.3863     1.6993     1.6993     0.0000
  3 O      8.4118     8.0000    -0.4118     2.2120     2.2120     0.0000
  4 O      8.4118     8.0000    -0.4118     2.2124     2.2124    -0.0000

  Mayer bond orders larger than 0.1
B(  0-Zr,  1-O ) :   0.9103 B(  0-Zr,  2-O ) :   0.9081 B(  0-Zr,  3-O ) :   1.1048 
B(  0-Zr,  4-O ) :   1.1050 B(  1-O ,  3-O ) :   0.3491 B(  1-O ,  4-O ) :   0.3492 
B(  2-O ,  3-O ) :   0.3487 B(  2-O ,  4-O ) :   0.3488 B(  3-O ,  4-O ) :   0.4094 


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

Total SCF time: 0 days 0 hours 4 min 53 sec 

Total time                  ....     293.638 sec
Sum of individual times     ....     292.935 sec  ( 99.8%)

Fock matrix formation       ....     290.079 sec  ( 98.8%)
  Coulomb formation         ....     276.622 sec  ( 95.4% of F)
  XC integration            ....      12.932 sec  (  4.5% of F)
    Basis function eval.    ....       2.652 sec  ( 20.5% of XC)
    Density eval.           ....       2.125 sec  ( 16.4% of XC)
    XC-Functional eval.     ....       0.728 sec  (  5.6% of XC)
    XC-Potential eval.      ....       4.243 sec  ( 32.8% of XC)
Diagonalization             ....       1.136 sec  (  0.4%)
Density matrix formation    ....       0.039 sec  (  0.0%)
Population analysis         ....       0.092 sec  (  0.0%)
Initial guess               ....       0.407 sec  (  0.1%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       0.583 sec  (  0.2%)
Grid generation             ....       0.599 sec  (  0.2%)

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -3930.800860744449
-------------------------   --------------------


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

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


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

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

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.09392       0.14113      -0.00005
Nuclear contribution   :      0.00000      -0.00000      -0.00000
                        -----------------------------------------
Total Dipole Moment    :      0.09393       0.14113      -0.00005
                        -----------------------------------------
Magnitude (a.u.)       :      0.16953
Magnitude (Debye)      :      0.43091


Timings for individual modules:

Sum of individual times         ...      294.859 sec (=   4.914 min)
GTO integral calculation        ...        0.363 sec (=   0.006 min)   0.1 %
Relativistic integrals          ...        0.355 sec (=   0.006 min)   0.1 %
SCF iterations                  ...      294.141 sec (=   4.902 min)  99.8 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 4 minutes 55 seconds 393 msec


------------------------------------------------------
Statistics for LoadLeveler job ll1-ib0.2984925.0:

number of nodes: 1
number of MPI tasks: 8
number of OpenMP threads per task: 1

memory consumption (high water mark): 0.26 GB

average CPU usage: 12.0 %