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

                                            #,                                       
                                            ###                                      
                                            ####                                     
                                            #####                                    
                                            ######                                   
                                           ########,                                 
                                     ,,################,,,,,                         
                               ,,#################################,,                 
                          ,,##########################################,,             
                       ,#########################################, ''#####,          
                    ,#############################################,,   '####,        
                  ,##################################################,,,,####,       
                ,###########''''           ''''###############################       
              ,#####''   ,,,,##########,,,,          '''####'''          '####       
            ,##' ,,,,###########################,,,                        '##       
           ' ,,###''''                  '''############,,,                           
         ,,##''                                '''############,,,,        ,,,,,,###''
      ,#''                                            '''#######################'''  
     '                                                          ''''####''''         
             ,#######,   #######,   ,#######,      ##                                
            ,#'     '#,  ##    ##  ,#'     '#,    #''#        ,####,   ,####,        
            ##       ##  ##   ,#'  ##            #'  '#       #'       #'  '#        
            ##       ##  #######   ##           ,######,      #####,   #    #        
            '#,     ,#'  ##    ##  '#,     ,#' ,#      #,     #,   #   #,  ,#        
             '#######'   ##     ##  '#######'  #'      '#     '####' # '####'        



                #########################################################
                #                        -***-                          #
                #          Department of theory and spectroscopy        #
                #                                                       #
                #                      Frank Neese                      #
                #                                                       #
                #     Directorship, Architecture, Infrastructure        #
                #                    SHARK, DRIVERS                     #
                #        Core code/Algorithms in most modules           #
                #                                                       #
                #        Max Planck Institute fuer Kohlenforschung      #
                #                Kaiser Wilhelm Platz 1                 #
                #                 D-45470 Muelheim/Ruhr                 #
                #                      Germany                          #
                #                                                       #
                #                  All rights reserved                  #
                #                        -***-                          #
                #########################################################


                         Program Version 6.0.0  -   RELEASE  -


 With contributions from (in alphabetic order):
   Daniel Aravena         : Magnetic Suceptibility
   Michael Atanasov       : Ab Initio Ligand Field Theory (pilot matlab implementation)
   Alexander A. Auer      : GIAO ZORA, VPT2 properties, NMR spectrum
   Ute Becker             : All parallelization in ORCA, NUMFREQ, NUMCALC
   Giovanni Bistoni       : ED, misc. LED, open-shell LED, HFLD
   Martin Brehm           : Molecular dynamics
   Dmytro Bykov           : pre 5.0 version of the SCF Hessian
   Marcos Casanova-Páez   : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
   Vijay G. Chilkuri      : MRCI spin determinant printing, contributions to CSF-ICE
   Pauline Colinet        : FMM embedding
   Dipayan Datta          : RHF DLPNO-CCSD density
   Achintya Kumar Dutta   : EOM-CC, STEOM-CC
   Nicolas Foglia         : Exact transition moments, OPA infrastructure, MCD improvements
   Dmitry Ganyushin       : Spin-Orbit,Spin-Spin,Magnetic field MRCI
   Miquel Garcia          : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
   Tiago L. C. Gouveia    : GS-ROHF, GS-ROCIS
   Yang Guo               : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
   Andreas Hansen         : Spin unrestricted coupled pair/coupled cluster methods
   Ingolf Harden          : AUTO-CI MPn and infrastructure 
   Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar.
   Lee Huntington         : MR-EOM, pCC
   Robert Izsak           : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
   Riya Kayal             : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
   Emily Kempfer          : AUTO-CI, RHF CISDT and CCSDT
   Christian Kollmar      : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
   Axel Koslowski         : Symmetry handling
   Simone Kossmann        : Meta GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
   Lucas Lang             : DCDCAS
   Marvin Lechner         : AUTO-CI (C++ implementation), FIC-MRCC
   Spencer Leger          : CASSCF response
   Dagmar Lenk            : GEPOL surface, SMD, ORCA-2-JSON
   Dimitrios Liakos       : Extrapolation schemes; Compound Job, initial MDCI parallelization
   Dimitrios Manganas     : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
   Dimitrios Pantazis     : SARC Basis sets
   Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
   Taras Petrenko         : pre 6.0 DFT Hessian and TD-DFT gradient, (ASA, deprecated), ECA, 1-Electron XAS/XES, NRVS
   Peter Pinski           : DLPNO-MP2, DLPNO-MP2 Gradient
   Christoph Reimann      : Effective Core Potentials
   Marius Retegan         : Local ZFS, SOC
   Christoph Riplinger    : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
   Michael Roemelt        : Original ROCIS implementation
   Masaaki Saitow         : Open-shell DLPNO-CCSD energy and density
   Barbara Sandhoefer     : DKH picture change effects
   Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2 and variants, FIC-MRCI
   Bernardo de Souza      : ESD, SOC TD-DFT
   Georgi Stoychev        : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
   Van Anh Tran           : RI-MP2 g-tensors
   Willem Van den Heuvel  : Paramagnetic NMR
   Zikuan Wang            : NOTCH, Electric field optimization 
   Frank Wennmohs         : Technical directorship and infrastructure
   Hang Xu                : AUTO-CI-Response properties 


 We gratefully acknowledge several colleagues who have allowed us to
 interface, adapt or use parts of their codes:
   Stefan Grimme, W. Hujo, H. Kruse, P. Pracht,  : VdW corrections, initial TS optimization,
                  C. Bannwarth, S. Ehlert,         DFT functionals, gCP, sTDA/sTD-DF
                  L. Wittmann, M. Mueller
   Ed Valeev, F. Pavosevic, A. Kumar             : LibInt (2-el integral package), F12 methods
   Garnet Chan, S. Sharma, J. Yang, R. Olivares  : DMRG
   Ulf Ekstrom                                   : XCFun DFT Library
   Mihaly Kallay                                 : mrcc  (arbitrary order and MRCC methods)
   Frank Weinhold                                : gennbo (NPA and NBO analysis)
   Simon Mueller                                 : openCOSMO-RS
   Christopher J. Cramer and Donald G. Truhlar   : smd solvation model
   Lars Goerigk                                  : TD-DFT with DH, B97 family of functionals
   V. Asgeirsson, H. Jonsson                     : NEB implementation
   FAccTs GmbH                                   : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT
                                                   MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM,
                                                   LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT,
                                                   nearIR, NL-DFT gradient (VV10), updates on ESD,
                                                   ML-optimized integration grids, MBIS, APM,
                                                   GOAT, DOCKER, SOLVATOR, interface openCOSMO-RS
   S Lehtola, MJT Oliveira, MAL Marques          : LibXC Library
   Liviu Ungur et al                             : ANISO software


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

 Your ORCA version has been built with support for libXC version: 6.2.2
 For citations please refer to: https://libxc.gitlab.io

 This ORCA versions uses:
   CBLAS   interface :  Fast vector & matrix operations
   LAPACKE interface :  Fast linear algebra routines
   SCALAPACK package :  Parallel linear algebra routines
   Shared memory     :  Shared parallel matrices
   BLAS/LAPACK       :  OpenBLAS 0.3.27  USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED
        Core in use  :  SkylakeX
   Copyright (c) 2011-2014, The OpenBLAS Project




***************************************
The coordinates will be read from file: geometry.xyz
***************************************


================================================================================

----- Orbital basis set information -----
Your calculation utilizes the basis: STO-3G
   H-Ne       : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969).
   Na-Ar      : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970).
   K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980).
   Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983).

================================================================================
                                        WARNINGS
                       Please study these warnings very carefully!
================================================================================


================================================================================
                                       INPUT FILE
================================================================================
NAME = orca.inp
|  1> ! hf sto-3g
|  2> ! freq
|  3> 
|  4> * xyzfile 0 1 geometry.xyz
|  5> 
|  6>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  N      0.000000    0.000000    0.105835
  H      0.936644    0.000000   -0.238130
  H     -0.468322    0.811229   -0.238130
  H     -0.468322   -0.811229   -0.238130

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 N     7.0000    0    14.007    0.000000    0.000000    0.200000
   1 H     1.0000    0     1.008    1.770000    0.000000   -0.450000
   2 H     1.0000    0     1.008   -0.885000    1.533000   -0.450000
   3 H     1.0000    0     1.008   -0.885000   -1.533000   -0.450000

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 N      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     0.997804289715     0.00000000     0.00000000
 H      1   2   0     0.997862381484   108.76765790     0.00000000
 H      1   2   3     0.997862381484   108.76765790   118.32360394

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 N      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.885576842813     0.00000000     0.00000000
 H      1   2   0     1.885686620347   108.76765790     0.00000000
 H      1   2   3     1.885686620347   108.76765790   118.32360394

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

 Group   1 Type N   : 6s3p contracted to 2s1p pattern {33/3}
 Group   2 Type H   : 3s contracted to 1s pattern {3}

Atom   0N    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3H    basis set group =>   2
------------------------------------------------------------------------------
                             ORCA STARTUP CALCULATIONS
------------------------------------------------------------------------------
------------------------------------------------------------------------------
                   ___                                                        
                  /   \      - P O W E R E D   B Y -                         
                 /     \                                                     
                 |  |  |   _    _      __       _____    __    __             
                 |  |  |  | |  | |    /  \     |  _  \  |  |  /  |          
                  \  \/   | |  | |   /    \    | | | |  |  | /  /          
                 / \  \   | |__| |  /  /\  \   | |_| |  |  |/  /          
                |  |  |   |  __  | /  /__\  \  |    /   |      \           
                |  |  |   | |  | | |   __   |  |    \   |  |\   \          
                \     /   | |  | | |  |  |  |  | |\  \  |  | \   \       
                 \___/    |_|  |_| |__|  |__|  |_| \__\ |__|  \__/        
                                                                              
                      - O R C A' S   B I G   F R I E N D -                    
                                      &                                       
                       - I N T E G R A L  F E E D E R -                       
                                                                              
 v1 FN, 2020, v2 2021, v3 2022-2024                                           
------------------------------------------------------------------------------


----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...      4
Number of basis functions                   ...      8
Number of shells                            ...      6
Maximum angular momentum                    ...      1
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... SEGMENTED contraction
Prescreening option                         ... SCHWARTZ
   Thresh                                   ... 1.000e-10
   Tcut                                     ... 1.000e-11
   Tpresel                                  ... 1.000e-11 
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Multipole approximations                    ... NOT USED
Finite Nucleus Model                        ... NOT USED
CABS basis                                  ... NOT available
Auxiliary Coulomb fitting basis             ... NOT available
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available

Checking pre-screening integrals            ... done (  0.0 sec) Dimension = 6
Check shell pair data                       ... done (  0.0 sec)
Shell pair information
Shell pair cut-off parameter TPreSel        ...   1.0e-11
Total number of shell pairs                 ...        21
Shell pairs after pre-screening             ...        21
Total number of primitive shell pairs       ...       189
Primitive shell pairs kept                  ...       189
          la=0 lb=0:     15 shell pairs
          la=1 lb=0:      5 shell pairs
          la=1 lb=1:      1 shell pairs

Calculating one electron integrals          ... done (  0.0 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=     12.115259816231 Eh

Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 2.604e-01
Time for diagonalization                   ...    0.000 sec
Threshold for overlap eigenvalues          ... 1.000e-07
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.000 sec
Total time needed                          ...    0.000 sec

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

General Integration Accuracy     IntAcc      ... 4.388
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... mBecke (2022)
Basis function cutoff            BFCut       ... 1.0000e-10
Integration weight cutoff        WCut        ... 1.0000e-14
Partially contracted basis set               ... off
Rotationally invariant grid construction     ... off
Angular grids for H and He will be reduced by one unit

Total number of grid points                  ...    16017
Total number of batches                      ...      253
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4004
Initializing property integral containers    ... done (  0.0 sec)

SHARK setup successfully completed in   0.0 seconds

Maximum memory used throughout the entire STARTUP-calculation: 5.7 MB
-------------------------------------------------------------------------------
                                 ORCA GUESS
                   Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------

------------
SCF SETTINGS
------------
Hamiltonian:
 Ab initio Hamiltonian  Method          .... Hartree-Fock(GTOs)


General Settings:
 Integral files         IntName         .... orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....   10
 Basis Dimension        Dim             ....    8
 Nuclear Repulsion      ENuc            ....     12.1152598162 Eh

Convergence Acceleration:
 AO-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
 MO-DIIS                CNVKDIIS        .... off
 Trust-Rad. Augm. Hess. CNVTRAH         .... auto
   Auto Start mean grad. ratio tolernc. ....  1.125000
   Auto Start start iteration           ....    50
   Auto Start num. interpolation iter.  ....    10
   Max. Number of Micro iterations      ....    24
   Max. Number of Macro iterations      .... Maxiter - #DIIS iter
   Number of Davidson start vectors     ....     2
   Converg. threshold    (grad. norm)   ....   5.000e-05
   Grad. Scal. Fac. for Micro threshold ....   0.100
   Minimum threshold for Micro iter.    ....   1.000e-02
   NR start threshold (gradient norm)   ....   1.000e-04
   Initial trust radius                 ....   0.400
   Minimum AH scaling param. (alpha)    ....   1.000
   Maximum AH scaling param. (alpha)    .... 1000.000
   Quad. conv. algorithm                .... NR
   White noise on init. David. guess    .... on
   Maximum white noise                  ....   0.010
   Pseudo random numbers                .... off
   Inactive MOs                         .... canonical
   Orbital update algorithm             .... Taylor
   Preconditioner                       .... Diag
   Full preconditioner red. dimension   ....   250
 SOSCF                  CNVSOSCF        .... on
   Start iteration      SOSCFMaxIt      ....   150
   Startup grad/error   SOSCFStart      ....  0.003300
   Hessian update       SOSCFHessUp     .... L-BFGS
 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

SCF Procedure:
 Maximum # iterations   MaxIter         ....   125
 SCF integral mode      SCFMode         .... Direct
   Integral package                     .... SHARK and LIBINT hybrid scheme
 Reset frequency        DirectResetFreq ....    20
 Integral Threshold     Thresh          ....  1.000e-10 Eh
 Primitive CutOff       TCut            ....  1.000e-11 Eh

Convergence Tolerance:
 Convergence Check Mode ConvCheckMode   .... Total+1el-Energy
 Convergence forced     ConvForced      .... 0
 Energy Change          TolE            ....  1.000e-06 Eh
 1-El. energy change                    ....  1.000e-03 Eh
 Orbital Gradient       TolG            ....  5.000e-05
 Orbital Rotation angle TolX            ....  5.000e-05
 DIIS Error             TolErr          ....  1.000e-06

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   0.0 sec)
Making the grid                                    ... done (   0.0 sec)
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.0 sec)
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 (   0.0 sec)
                      ------------------
             **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after   0.0 sec
Maximum memory used throughout the entire GUESS-calculation: 2.4 MB

-------------------------------------------------------------------------------------------
                                      ORCA LEAN-SCF
                              memory conserving SCF solver
-------------------------------------------------------------------------------------------

----------------------------------------D-I-I-S--------------------------------------------
Iteration    Energy (Eh)           Delta-E    RMSDP     MaxDP     DIISErr   Damp  Time(sec)
-------------------------------------------------------------------------------------------
               ***  Starting incremental Fock matrix formation  ***
    1    -55.3835133325513240     0.00e+00  2.68e-02  7.31e-02  1.67e-01  0.700   0.0
    2    -55.4050026989659941    -2.15e-02  2.20e-02  6.04e-02  1.21e-01  0.700   0.0
                               ***Turning on AO-DIIS***
    3    -55.4196287674295078    -1.46e-02  1.41e-02  3.99e-02  8.27e-02  0.700   0.0
    4    -55.4294378732683057    -9.81e-03  3.20e-02  9.18e-02  5.77e-02  0.000   0.0
                              *** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration    Energy (Eh)           Delta-E    RMSDP     MaxDP     MaxGrad    Time(sec)
--------------------------------------------------------------------------------------
    5    -55.4512922204835021    -2.19e-02  7.33e-04  2.49e-03  1.29e-03     0.0
               *** Restarting incremental Fock matrix formation ***
    6    -55.4512993442052036    -7.12e-06  3.42e-04  1.18e-03  5.34e-04     0.0
    7    -55.4513004346297791    -1.09e-06  1.74e-04  5.51e-04  1.60e-04     0.0
    8    -55.4513005541478421    -1.20e-07  2.17e-05  8.78e-05  1.94e-05     0.0
                 **** Energy Check signals convergence ****

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

             **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****

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

Total Energy       :        -55.45130055414784 Eh           -1508.90660 eV

Components:
Nuclear Repulsion  :         12.11525981623127 Eh             329.67298 eV
Electronic Energy  :        -67.56656037037911 Eh           -1838.57958 eV
One Electron Energy:        -99.33386562954504 Eh           -2703.01190 eV
Two Electron Energy:         31.76730525916594 Eh             864.43232 eV

Virial components:
Potential Energy   :       -110.59906872999790 Eh           -3009.55366 eV
Kinetic Energy     :         55.14776817585006 Eh            1500.64706 eV
Virial Ratio       :          2.00550398299583

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

  Last Energy change         ...    1.1952e-07  Tolerance :   1.0000e-06
  Last MAX-Density change    ...    8.7798e-05  Tolerance :   1.0000e-05
  Last RMS-Density change    ...    2.1731e-05  Tolerance :   1.0000e-06
  Last DIIS Error            ...    1.2902e-03  Tolerance :   1.0000e-06
  Last Orbital Gradient      ...    1.9384e-05  Tolerance :   5.0000e-05
  Last Orbital Rotation      ...    2.4381e-05  Tolerance :   5.0000e-05


----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -15.298112      -416.2828 
   1   2.0000      -1.091922       -29.7127 
   2   2.0000      -0.580939       -15.8081 
   3   2.0000      -0.580938       -15.8081 
   4   2.0000      -0.347716        -9.4618 
   5   0.0000       0.650254        17.6943 
   6   0.0000       0.754567        20.5328 
   7   0.0000       0.754588        20.5334 
*Only the first 10 virtual orbitals were printed.

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 N :   -0.492225
   1 H :    0.164082
   2 H :    0.164071
   3 H :    0.164071
Sum of atomic charges:    0.0000000

--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
  0 N s       :     3.555797  s :     3.555797
      pz      :     1.802246  p :     3.936428
      px      :     1.067101
      py      :     1.067081

  1 H s       :     0.835918  s :     0.835918

  2 H s       :     0.835929  s :     0.835929

  3 H s       :     0.835929  s :     0.835929



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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 N :   -0.319114
   1 H :    0.106372
   2 H :    0.106371
   3 H :    0.106371

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 N s       :     3.325169  s :     3.325169
      pz      :     1.807861  p :     3.993945
      px      :     1.093055
      py      :     1.093029

  1 H s       :     0.893628  s :     0.893628

  2 H s       :     0.893629  s :     0.893629

  3 H s       :     0.893629  s :     0.893629



                      *****************************
                      * 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 N      7.4922     7.0000    -0.4922     2.8628     2.8628    -0.0000
  1 H      0.8359     1.0000     0.1641     0.9731     0.9731     0.0000
  2 H      0.8359     1.0000     0.1641     0.9731     0.9731     0.0000
  3 H      0.8359     1.0000     0.1641     0.9731     0.9731     0.0000

  Mayer bond orders larger than 0.100000
B(  0-N ,  1-H ) :   0.9543 B(  0-N ,  2-H ) :   0.9543 B(  0-N ,  3-H ) :   0.9543 


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

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

Total time                  ....       0.014 sec
Sum of individual times     ....       0.013 sec  ( 88.9%)

SCF preparation             ....       0.009 sec  ( 60.0%)
Fock matrix formation       ....       0.003 sec  ( 19.4%)
  Startup                   ....       0.000 sec  (  3.0% of F)
  Coulomb+Exchange Fock     ....       0.002 sec  ( 88.6% of F)
Diagonalization             ....       0.000 sec  (  0.0%)
Density matrix formation    ....       0.000 sec  (  1.2%)
Total Energy calculation    ....       0.000 sec  (  0.5%)
Population analysis         ....       0.000 sec  (  3.0%)
Orbital Transformation      ....       0.000 sec  (  0.5%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       0.000 sec  (  3.2%)
SOSCF solution              ....       0.000 sec  (  1.0%)
Finished LeanSCF after   0.0 sec

Maximum memory used throughout the entire LEANSCF-calculation: 3.6 MB

------------------------------------------------------------------------------
                         ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------

GBWName                                   ... orca.gbw
Number of atoms                           ...      4
Number of basis functions                 ...      8
Max core memory                           ...   1024 MB

Dipole integrals                          ... YES
Quadrupole integrals                      ...  NO
Linear momentum integrals                 ...  NO
Angular momentum integrals                ...  NO
Higher moments length integrals           ...  NO
Higher moments velocity integrals         ...  NO
Kinetic energy integrals                  ...  NO
GIAO right hand sides                     ...  NO
GIAO dipole derivative integrals          ...  NO
SOC integrals                             ...  NO
EPR diamagnetic integrals (GIAO)          ...  NO
EPR gauge integrals                       ...  NO
Field gradient integrals                  ...  NO (   0 nuclei)
Spin-dipole/Fermi contact integrals       ...  NO (   0 nuclei)
Contact density integrals                 ...  NO (   0 nuclei)
Nucleus-orbit integrals                   ...  NO (   0 nuclei)
Geometric perturbations                   ... YES (   4 nuclei)

Choice of electric origin   ... Center of mass
Position of electric origin ... (  0.0000, -0.0000,  0.0846) 
Choice of magnetic origin   ... GIAO
Position of magnetic origin ... (  0.0000,  0.0000,  0.0000) 

Calculating integrals                     ... Electric Dipole (Length)     done (  0.0 sec)
Calculating integrals                     ... Geometrical perturbation right hand sides

-----------------------
GEOMETRIC PERTURBATIONS (4 nuclei)
-----------------------

MaxCore                            ...   1024 MB
Number of batches                  ...      1

BATCH   0: Atoms    0 -    3 ( 12 perturbations)
   => H(core) and overlap derivative integrals     ... done (     0.0 sec)
   => Making and storing internal U-coefficients   ... done (     0.0 sec)
   => Exact two electron derivative integrals      ... done (     0.0 sec)
   => Exact two-electron response operators        ... done (     0.0 sec)
   => Completing and storing right hand sides      ... done (     0.0 sec)
   => Total time for right hand sides =   0.0 sec

  geometrical perturbations done (  0.0 sec)

Property integrals calculated in   0.0 sec

Maximum memory used throughout the entire PROPINT-calculation: 6.3 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY       -55.451300554148
-------------------------   --------------------

------------------------------------------------------------------------------
                            ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------

GBWName                                 ... orca.gbw
Number of atoms                         ...      4
Number of basis functions               ...      8
Max core memory                         ...   1024 MB

Electric field perturbation             ...  NO
Quadrupolar field perturbation          ...  NO
Magnetic field perturbation (no GIAO)   ...  NO
Magnetic field perturbation (with GIAO) ...  NO
Linear momentum (velocity) perturbation ...  NO
Spin-orbit coupling perturbation        ...  NO
Choice of electric origin               ... Center of mass
Position of electric origin             ...     0.000000    -0.000000     0.084587
Choice of magnetic origin               ... GIAO
Position of magnetic origin             ...     0.000000     0.000000     0.000000
Nuclear geometric perturbations         ... YES (  12 perturbations)
Nucleus-orbit perturbations             ...  NO (   0 perturbations)
Spin-dipole/Fermi contact perturbations ...  NO (   0 perturbations)

Total number of real perturbations      ...     12
Total number of imaginary perturbations ...      0
Total number of triplet perturbations   ...      0
Total number of SOC perturbations       ...      0


                                **********************
                                * REAL PERTURBATIONS *
                                **********************



-------------------
SHARK CP-SCF DRIVER
-------------------

Dimension of the orbital basis          ...      8
Dimension of the CPSCF-problem          ...     15
Number of operators                     ...      1
Max. number of iterations               ...    128
Convergence Tolerance                   ... 1.0e-03
Number of perturbations                 ...     12
Perturbation type                       ... REAL

----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------

  ITERATION   0:   ||err||_max =   7.1490e-02 (   0.0 sec   0/ 12 done)
  ITERATION   1:   ||err||_max =   2.2794e-03 (   0.0 sec   1/ 12 done)
  ITERATION   2:   ||err||_max =   2.1135e-04 (   0.0 sec  12/ 12 done)

CP-SCF equations solved in   0.0 sec
Response densities calculated in   0.0 sec

Maximum memory used throughout the entire SCFRESP-calculation: 3.3 MB

------------------------------------------------------------------------------
                              ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------

GBWName                                 ... orca.gbw
Number of atoms                         ...      4
Number of basis functions               ...      8
Max core memory                         ...   1024 MB

Electric properties:
Dipole moment                           ... YES
Quadrupole moment                       ...  NO
Static polarizability (Dipole/Dipole)   ...  NO
Static polarizability (Dipole/Quad.)    ...  NO
Static polarizability (Quad./Quad.)     ...  NO
Static polarizability (Velocity)        ...  NO

Atomic electric properties:
Dipole moment                           ...  NO
Quadrupole moment                       ...  NO
Static polarizability                   ...  NO

Choice of electric origin               ... Center of mass
Position of electric origin             ...     0.000000    -0.000000     0.084587

General magnetic properties:
Magnetizability                         ...  NO

EPR properties:
g-Tensor (aka g-matrix)                 ...  NO
Zero-Field splitting spin-orbit         ...  NO
Zero-field splitting spin-spin          ...  NO
Hyperfine couplings                     ...  NO (   0 nuclei)
Quadrupole couplings                    ...  NO (   0 nuclei)
Contact density                         ...  NO (   0 nuclei)

NMR properties:
Chemical shifts                         ...  NO (   0 nuclei)
Spin-rotation constants                 ...  NO (   0 nuclei)
Spin-spin couplings                     ...  NO (   0 nuclei,    0 pairs)

Choice of magnetic origin               ... GIAO
Position of magnetic origin             ...     0.000000     0.000000     0.000000

Properties with geometric perturbations:
SCF Hessian                             ... YES
IR spectrum                             ... YES
VCD spectrum                            ...  NO
X-ray spectroscopy properties:
SCF XES/XAS/RIXS spectra                ...  NO


-------------
DIPOLE MOMENT
-------------

Method             : SCF
Type of density    : Electron Density
Multiplicity       :   1
Irrep              :   0
Energy             :   -55.4513005541478421 Eh
Relativity type    : 
Basis              : AO
                                X                 Y                 Z
Electronic contribution:      0.000008177       0.000000000       0.131098939
Nuclear contribution   :      0.000000000       0.000000000      -0.795869301
                        -----------------------------------------
Total Dipole Moment    :      0.000008177       0.000000000      -0.664770361
                        -----------------------------------------
Magnitude (a.u.)       :      0.664770361
Magnitude (Debye)      :      1.689711975



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:            10.401272            10.399772             6.353720 
Rotational constants in MHz :        311822.292824        311777.332729        190479.727275 

Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.000000    -0.000008    -0.664770 
x,y,z [Debye]:     0.000000    -0.000021    -1.689712 

 

Dipole moment calculation done in   0.0 sec 

-----------
SCF HESSIAN
-----------

Occupied/Occupied contributions to the Hessian:
   => Occupied/Occupied contributions              ... done (  0.0 sec)
Perturbed density contributions to the Hessian:
   => Perturbed density contributions              ... done (  0.0 sec)
Explicit contributions to the Hessian:
   => Nuclear repulsion Hessian                    ... done (  0.0 sec)
   => HCore and overlap Hessian                    ... done (  0.0 sec)
   => Exact two electron integral Hessian          ... done (  0.0 sec)
   => Explicit contributions done
Dipole derivatives                                 ... done (  0.0 sec)
Mass weighting the Hessian           ... done
Calculating normal modes             ... done
Scaling frequencies                  ... done

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

Scaling factor for frequencies =  1.000000000  (already applied!)

     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:     868.39 cm**-1
     7:    1982.77 cm**-1
     8:    1982.94 cm**-1
     9:    4172.59 cm**-1
    10:    4484.62 cm**-1
    11:    4485.03 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
      9       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     10       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     11       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
                  6          7          8          9         10         11    
      0      -0.000002   0.000000   0.067490   0.000076  -0.000000  -0.081771
      1       0.000000   0.067491  -0.000000  -0.000000   0.081773  -0.000000
      2      -0.117218   0.000000  -0.000003   0.033494   0.000000   0.000034
      3       0.184275   0.000000   0.143188   0.555047   0.000000   0.765269
      4      -0.000000  -0.768412   0.000000  -0.000000   0.007189   0.000000
      5       0.542941   0.000000   0.229615  -0.154883  -0.000000  -0.278343
      6      -0.092120  -0.394697  -0.540509  -0.278051   0.334220   0.185507
      7       0.159607  -0.084715  -0.394694   0.481648  -0.571747  -0.333745
      8       0.542953   0.198825  -0.114786  -0.155271   0.240900   0.138935
      9      -0.092120   0.394697  -0.540509  -0.278051  -0.334220   0.185507
     10      -0.159607  -0.084715   0.394694  -0.481648  -0.571747   0.333745
     11       0.542953  -0.198825  -0.114786  -0.155271  -0.240900   0.138935


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

 Mode   freq       eps      Int      T**2         TX        TY        TZ
       cm**-1   L/(mol*cm) km/mol    a.u.
----------------------------------------------------------------------------
  6:    868.39   0.032961  166.57  0.011845  ( 0.000004  0.000000  0.108834)
  7:   1982.77   0.000862    4.35  0.000136  (-0.000000 -0.011645  0.000000)
  8:   1982.94   0.000866    4.38  0.000136  (-0.011674  0.000000  0.000009)
  9:   4172.59   0.000337    1.70  0.000025  ( 0.000010  0.000000  0.005022)
 10:   4484.62   0.000036    0.18  0.000003  (-0.000000  0.001581  0.000000)
 11:   4485.03   0.000037    0.18  0.000003  (-0.001594 -0.000000  0.000004)

* The epsilon (eps) is given for a Dirac delta lineshape.
** The dipole moment derivative (T) already includes vibrational overlap.

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


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

Temperature         ...   298.15 K
Pressure            ...     1.00 atm
Total Mass          ...    17.03 AMU
Quasi RRHO          ...     True
Cut-Off Frequency   ...     1.00 cm^-1

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
      cause some error
  (4) All equations used are the standard statistical mechanics
      equations for an ideal gas
  (5) All vibrations are strictly harmonic

freq.     868.39  E(vib)   ...       0.04 
freq.    1982.77  E(vib)   ...       0.00 
freq.    1982.94  E(vib)   ...       0.00 
freq.    4172.59  E(vib)   ...       0.00 
freq.    4484.62  E(vib)   ...       0.00 
freq.    4485.03  E(vib)   ...       0.00 

------------
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 excited 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                ...    -55.45130055 Eh
Zero point energy                ...      0.04095306 Eh      25.70 kcal/mol
Thermal vibrational correction   ...      0.00006209 Eh       0.04 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                    -55.40745287 Eh


Summary of corrections to the electronic energy:
(perhaps to be used in another calculation)
Total thermal correction                  0.00289463 Eh       1.82 kcal/mol
Non-thermal (ZPE) correction              0.04095306 Eh      25.70 kcal/mol
-----------------------------------------------------------------------
Total correction                          0.04384769 Eh      27.51 kcal/mol


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

The enthalpy is H = U + kB*T
                kB is Boltzmann's constant
Total thermal energy              ...    -55.40745287 Eh 
Thermal Enthalpy correction       ...      0.00094421 Eh       0.59 kcal/mol
-----------------------------------------------------------------------
Total Enthalpy                    ...    -55.40650866 Eh


Note: Rotational entropy computed according to Herzberg 
Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 
Point Group:  C3v, Symmetry Number:   3  
Rotational constants in cm-1:    10.401272    10.399772     6.353720 

Vibrational entropy computed according to the QRRHO of S. Grimme
Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1


-------
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 multiplied by the temperature to get
units of energy

Electronic entropy                ...      0.00000000 Eh      0.00 kcal/mol
Vibrational entropy               ...      0.00007666 Eh      0.05 kcal/mol
Rotational entropy                ...      0.00538947 Eh      3.38 kcal/mol
Translational entropy             ...      0.01636425 Eh     10.27 kcal/mol
-----------------------------------------------------------------------
Final entropy term                ...      0.02183039 Eh     13.70 kcal/mol

In case the symmetry of your molecule has not been determined correctly
or in case you have a reason to use a different symmetry number we print 
out the resulting rotational entropy values for sn=1,12:

 non-linear molecules -----------------------------------
|  sn= 1 | S(rot)=       0.00642676 Eh      4.03 kcal/mol|
|  sn= 2 | S(rot)=       0.00577230 Eh      3.62 kcal/mol|
|  sn= 3 | S(rot)=       0.00538947 Eh      3.38 kcal/mol|
|  sn= 4 | S(rot)=       0.00511785 Eh      3.21 kcal/mol|
|  sn= 5 | S(rot)=       0.00490716 Eh      3.08 kcal/mol|
|  sn= 6 | S(rot)=       0.00473501 Eh      2.97 kcal/mol|
|  sn= 7 | S(rot)=       0.00458947 Eh      2.88 kcal/mol|
|  sn= 8 | S(rot)=       0.00446339 Eh      2.80 kcal/mol|
|  sn= 9 | S(rot)=       0.00435218 Eh      2.73 kcal/mol|
|  sn=10 | S(rot)=       0.00425270 Eh      2.67 kcal/mol|
|  sn=11 | S(rot)=       0.00416271 Eh      2.61 kcal/mol|
|  sn=12 | S(rot)=       0.00408056 Eh      2.56 kcal/mol|
 linear molecules ---------------------------------------
|  Dinfh | S(rot)=       0.00357998 Eh      2.25 kcal/mol|
|  Cinfv | S(rot)=       0.00423443 Eh      2.66 kcal/mol|
 --------------------------------------------------------


-------------------
GIBBS FREE ENERGY
-------------------

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

Total enthalpy                    ...    -55.40650866 Eh 
Total entropy correction          ...     -0.02183039 Eh    -13.70 kcal/mol
-----------------------------------------------------------------------
Final Gibbs free energy         ...    -55.42833904 Eh

For completeness - the Gibbs free energy minus the electronic energy
G-E(el)                           ...      0.02296151 Eh     14.41 kcal/mol


Maximum memory used throughout the entire PROP-calculation: 10.7 MB

--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------

Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.

Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing

Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper

In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format
You can import this file easily into all common literature databanks and citation aid programs


List of essential papers. We consider these as the minimum necessary citations

  1. Neese,F.
     Software update: the ORCA program system, version 5.0
     WIRES Comput. Molec. Sci., 2022 12(1)e1606
     doi.org/10.1002/wcms.1606

List of papers to cite with high priority. The work reported in these papers was absolutely
necessary for this run to complete.
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited

  1. Bykov,D.; Petrenko,T.; Izsak,R.; Kossmann,S.; Becker,U.; Valeev,E.; Neese,F.
     Efficient implementation of the analytic second derivatives of Hartree-Fock and hybrid DFT energies: a detailed analysis of different approximations
     Molec. Phys., 2015 113 1961-1977
     doi.org/10.1080/00268976.2015.1025114
  2. Neese,F.
     The SHARK Integral Generation and Digestion System
     J. Comp. Chem., 2022  1-16
     doi.org/10.1002/jcc.26942

List of suggested additional citations. These are papers that are important in the 'surrounding' of 
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.

  1. Neese,F.
     The ORCA program system
     WIRES Comput. Molec. Sci., 2012 2(1)73-78
     doi.org/10.1002/wcms.81
  2. Neese,F.
     Software update: the ORCA program system, version 4.0
     WIRES Comput. Molec. Sci., 2018 8(1)1-6
     doi.org/10.1002/wcms.1327
  3. Neese,F.; Wennmohs,F.; Becker,U.; Riplinger,C.
     The ORCA quantum chemistry program package
     J. Chem. Phys., 2020 152 Art. No. L224108
     doi.org/10.1063/5.0004608

List of optional additional citations

  1. Neese,F.
     Approximate second-order SCF convergence for spin unrestricted wavefunctions
     Chem. Phys. Lett., 2000 325(1-3)93-98
     doi.org/10.1016/s0009-2614(00)00662-x

Timings for individual modules:

Sum of individual times          ...        0.179 sec (=   0.003 min)
Startup calculation              ...        0.050 sec (=   0.001 min)  27.9 %
SCF iterations                   ...        0.050 sec (=   0.001 min)  28.1 %
Property integrals               ...        0.023 sec (=   0.000 min)  12.6 %
SCF Response                     ...        0.022 sec (=   0.000 min)  12.4 %
Property calculations            ...        0.034 sec (=   0.001 min)  19.0 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 0 seconds 205 msec
