
    -----------------------------------------------------------------------
          Psi4: An Open-Source Ab Initio Electronic Structure Package
                               Psi4 1.11 release

                         Git: Rev {} zzzzzzz 


    D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
    M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
    A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
    R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
    J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
    B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
    K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
    F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
    J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002

                            Additional Code Authors
    E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
    J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
    P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
    M. F. Herbst, D. L. Poole, T. Győri, E. C. Mitchell, J. P. Pederson,
    and A. M. Wallace

             Previous Authors, Complete List of Code Contributors,
                       and Citations for Specific Modules
    https://github.com/psi4/psi4/blob/master/codemeta.json
    https://github.com/psi4/psi4/graphs/contributors
    https://psicode.org/psi4manual/master/introduction.html#citing-psifour

    -----------------------------------------------------------------------


    Psi4 started on: Thursday, 15 October 2026 02:50PM

    Process ID: 1728619
    Host:       localhost
    PSIDATADIR: /home/user/micromamba/envs/psi4/share/psi4
    Memory:     500.0 MiB
    Threads:    1
    Addons:     a̶d̶c̶c̶, a̶m̶b̶i̶t̶, b̶s̶e̶, c̶c̶t̶3̶, c̶f̶o̶u̶r̶, c̶h̶e̶m̶p̶s̶2̶, c̶p̶p̶e̶, d̶d̶x̶,
                d̶f̶t̶d̶3̶, d̶f̶t̶d̶4̶, dkh, ecpint, einsums, f̶o̶r̶t̶e̶, gauxc, g̶c̶p̶,
                g̶d̶m̶a̶, g̶e̶o̶m̶e̶t̶r̶i̶c̶, g̶p̶u̶_̶d̶f̶c̶c̶, i̶n̶t̶e̶g̶r̶a̶t̶o̶r̶x̶x̶,
                i̶p̶i̶, l̶i̶b̶e̶f̶p̶, m̶d̶i̶, m̶p̶2̶d̶, m̶r̶c̶c̶, ooo,
                o̶p̶e̶n̶f̶e̶r̶m̶i̶o̶n̶p̶s̶i̶4̶, pcmsolver, p̶s̶i̶4̶f̶o̶c̶k̶c̶i̶, p̶s̶i̶x̶a̶s̶,
                p̶y̶e̶i̶n̶s̶u̶m̶s̶, r̶e̶s̶p̶, s̶i̶m̶i̶n̶t̶, s̶n̶s̶m̶p̶2̶,
                v̶2̶r̶d̶m̶_̶c̶a̶s̶s̶c̶f̶

Scratch directory: ./
gradient() will perform analytic gradient computation.
   => Libint2 <=

    Primary   basis highest AM E, G, H:  7, 6, 4
    Auxiliary basis highest AM E, G, H:  7, 7, 6
    Onebody   basis highest AM E, G, H:  -, -, -
    Solid Harmonics ordering:            Gaussian

*** tstart() called on localhost
*** at Thu Oct 15 14:50:11 2026

   => Loading Basis Set <=

    Name: STO-3G
    Role: ORBITAL
    Keyword: BASIS
    atoms 1   entry O          line    81 file /home/user/micromamba/envs/psi4/share/psi4/basis/sto-3g.gbs 
    atoms 2-3 entry H          line    19 file /home/user/micromamba/envs/psi4/share/psi4/basis/sto-3g.gbs 


         ---------------------------------------------------------
                                   SCF
               by Justin Turney, Rob Parrish, Andy Simmonett
                          and Daniel G. A. Smith
                              RHF Reference
                        1 Threads,    500 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Bohr), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         O            0.000000000000     0.000000000000     0.000000000000    15.994914619570
         H            0.524000000000     1.687000000000     0.480000000000     1.007825032230
         H            1.146000000000    -0.450000000000    -1.354000000000     1.007825032230

  Running in c1 symmetry.

  Rotational constants: A =     23.50302  B =     14.36354  C =      8.91516 [cm^-1]
  Rotational constants: A = 704602.96235  B = 430608.02617  C = 267269.86782 [MHz]
  Nuclear repulsion =    9.088429630063590

  Charge       = 0
  Multiplicity = 1
  Electrons    = 10
  Nalpha       = 5
  Nbeta        = 5

  ==> Algorithm <==

  SCF Algorithm Type is PK.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 1.00e-12

  ==> Primary Basis <==

  Basis Set: STO-3G
    Blend: STO-3G
    Number of shells: 5
    Number of basis functions: 7
    Number of Cartesian functions: 7
    Spherical Harmonics?: true
    Max angular momentum: 1

  ==> Integral Setup <==

  Using in-core PK algorithm.
   Calculation information:
      Number of atoms:                   3
      Number of AO shells:               5
      Number of primitives:             15
      Number of atomic orbitals:         7
      Number of basis functions:         7

      Integral cutoff                 1.00e-12
      Number of threads:                 1

  Performing in-core PK
  Using 812 doubles for integral storage.
  We computed 120 shell quartets total.
  Whereas there are 120 unique shell quartets.

  ==> DiskJK: Disk-Based J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    Memory [MiB]:              375
    Schwarz Cutoff:          1E-12

    OpenMP threads:              1

  Minimum eigenvalue in the overlap matrix is 3.4963041545E-01.
  Reciprocal condition number of the overlap matrix is 1.8226372857E-01.
    Using symmetric orthogonalization.

  ==> Pre-Iterations <==

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).

   -------------------------
    Irrep   Nso     Nmo    
   -------------------------
     A          7       7 
   -------------------------
    Total       7       7
   -------------------------

  ==> Iterations <==

                        Total Energy        Delta E     RMS |[F,P]|

   @RHF iter SAD:   -74.19489806299137   -7.41949e+01   0.00000e+00 
   @RHF iter   1:   -74.91350707051895   -7.18609e-01   3.58584e-02 ADIIS/DIIS
   @RHF iter   2:   -74.96345376101216   -4.99467e-02   5.50028e-03 ADIIS/DIIS
   @RHF iter   3:   -74.96434348007217   -8.89719e-04   1.27226e-03 ADIIS/DIIS
   @RHF iter   4:   -74.96441285067793   -6.93706e-05   1.24124e-04 ADIIS/DIIS
   @RHF iter   5:   -74.96441400601212   -1.15533e-06   9.36088e-06 DIIS
   @RHF iter   6:   -74.96441401121291   -5.20079e-09   4.46421e-07 DIIS
   @RHF iter   7:   -74.96441401122431   -1.13971e-11   1.67796e-09 DIIS
  Energy and wave function converged.


  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1A    -20.243879     2A     -1.263316     3A     -0.611076  
       4A     -0.452953     5A     -0.390944  

    Virtual:                                                              

       6A      0.595414     7A      0.727405  

    Final Occupation by Irrep:
              A 
    DOCC [     5 ]
    NA   [     5 ]
    NB   [     5 ]

  @RHF Final Energy:   -74.96441401122431

   => Energetics <=

    Nuclear Repulsion Energy =              9.0884296300635903
    One-Electron Energy =                -122.1813513505082085
    Two-Electron Energy =                  38.1285077092203224
    Total Energy =                        -74.9644140112243065

Computation Completed


Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix


 Multipole Moments:

 ------------------------------------------------------------------------------------
     Multipole            Electronic (a.u.)      Nuclear  (a.u.)        Total (a.u.)
 ------------------------------------------------------------------------------------

 L = 1.  Multiply by 2.5417464519 to convert [e a0] to [Debye]
 Dipole X            :         -1.1703624            1.6700000            0.4996376
 Dipole Y            :         -0.8670648            1.2370000            0.3699352
 Dipole Z            :          0.6124226           -0.8740000           -0.2615774
 Magnitude           :                                                    0.6744721

 ------------------------------------------------------------------------------------

*** tstop() called on localhost at Thu Oct 15 14:50:11 2026
Module time:
	user time   =       0.24 seconds =       0.00 minutes
	system time =       0.02 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes
Total time:
	user time   =       0.24 seconds =       0.00 minutes
	system time =       0.02 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes

*** tstart() called on localhost
*** at Thu Oct 15 14:50:11 2026


         ------------------------------------------------------------
                                   SCF GRAD                          
                          Rob Parrish, Justin Turney,                
                       Andy Simmonett, and Alex Sokolov              
         ------------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Bohr), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         O            0.000000000000     0.000000000000     0.000000000000    15.994914619570
         H            0.524000000000     1.687000000000     0.480000000000     1.007825032230
         H            1.146000000000    -0.450000000000    -1.354000000000     1.007825032230

  Nuclear repulsion =    9.088429630063590

  ==> Basis Set <==

  Basis Set: STO-3G
    Blend: STO-3G
    Number of shells: 5
    Number of basis functions: 7
    Number of Cartesian functions: 7
    Spherical Harmonics?: true
    Max angular momentum: 1

  ==> DirectJKGrad: Integral-Direct SCF Gradients <==

    Gradient:                    1
    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    Integrals threads:           1
    Schwarz Cutoff:          1E-12


  -Total Gradient:
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.032075111497     0.023483904382    -0.016946145963
       2       -0.013215589272    -0.021068551594     0.000366517277
       3       -0.018859522225    -0.002415352789     0.016579628686


*** tstop() called on localhost at Thu Oct 15 14:50:11 2026
Module time:
	user time   =       0.00 seconds =       0.00 minutes
	system time =       0.00 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes
Total time:
	user time   =       0.24 seconds =       0.00 minutes
	system time =       0.02 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes

  Based on options and gradient (rms=1.86E-02), recommend projecting translations and not projecting rotations.
hessian() will perform analytic frequency computation.
   => Libint2 <=

    Primary   basis highest AM E, G, H:  7, 6, 4
    Auxiliary basis highest AM E, G, H:  7, 7, 6
    Onebody   basis highest AM E, G, H:  -, -, -
    Solid Harmonics ordering:            Gaussian

*** tstart() called on localhost
*** at Thu Oct 15 14:50:11 2026

   => Loading Basis Set <=

    Name: STO-3G
    Role: ORBITAL
    Keyword: BASIS
    atoms 1   entry O          line    81 file /home/user/micromamba/envs/psi4/share/psi4/basis/sto-3g.gbs 
    atoms 2-3 entry H          line    19 file /home/user/micromamba/envs/psi4/share/psi4/basis/sto-3g.gbs 


         ---------------------------------------------------------
                                   SCF
               by Justin Turney, Rob Parrish, Andy Simmonett
                          and Daniel G. A. Smith
                              RHF Reference
                        1 Threads,    500 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Bohr), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         O            0.000000000000     0.000000000000     0.000000000000    15.994914619570
         H            0.524000000000     1.687000000000     0.480000000000     1.007825032230
         H            1.146000000000    -0.450000000000    -1.354000000000     1.007825032230

  Running in c1 symmetry.

  Rotational constants: A =     23.50302  B =     14.36354  C =      8.91516 [cm^-1]
  Rotational constants: A = 704602.96235  B = 430608.02617  C = 267269.86782 [MHz]
  Nuclear repulsion =    9.088429630063590

  Charge       = 0
  Multiplicity = 1
  Electrons    = 10
  Nalpha       = 5
  Nbeta        = 5

  ==> Algorithm <==

  SCF Algorithm Type is PK.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 1.00e-12

  ==> Primary Basis <==

  Basis Set: STO-3G
    Blend: STO-3G
    Number of shells: 5
    Number of basis functions: 7
    Number of Cartesian functions: 7
    Spherical Harmonics?: true
    Max angular momentum: 1

  ==> Integral Setup <==

  Using in-core PK algorithm.
   Calculation information:
      Number of atoms:                   3
      Number of AO shells:               5
      Number of primitives:             15
      Number of atomic orbitals:         7
      Number of basis functions:         7

      Integral cutoff                 1.00e-12
      Number of threads:                 1

  Performing in-core PK
  Using 812 doubles for integral storage.
  We computed 120 shell quartets total.
  Whereas there are 120 unique shell quartets.

  ==> DiskJK: Disk-Based J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    Memory [MiB]:              375
    Schwarz Cutoff:          1E-12

    OpenMP threads:              1

  Minimum eigenvalue in the overlap matrix is 3.4963041545E-01.
  Reciprocal condition number of the overlap matrix is 1.8226372857E-01.
    Using symmetric orthogonalization.

  ==> Pre-Iterations <==

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).

   -------------------------
    Irrep   Nso     Nmo    
   -------------------------
     A          7       7 
   -------------------------
    Total       7       7
   -------------------------

  ==> Iterations <==

                        Total Energy        Delta E     RMS |[F,P]|

   @RHF iter SAD:   -74.19489806299137   -7.41949e+01   0.00000e+00 
   @RHF iter   1:   -74.91350707051895   -7.18609e-01   3.58584e-02 ADIIS/DIIS
   @RHF iter   2:   -74.96345376101216   -4.99467e-02   5.50028e-03 ADIIS/DIIS
   @RHF iter   3:   -74.96434348007217   -8.89719e-04   1.27226e-03 ADIIS/DIIS
   @RHF iter   4:   -74.96441285067793   -6.93706e-05   1.24124e-04 ADIIS/DIIS
   @RHF iter   5:   -74.96441400601212   -1.15533e-06   9.36088e-06 DIIS
   @RHF iter   6:   -74.96441401121291   -5.20079e-09   4.46421e-07 DIIS
   @RHF iter   7:   -74.96441401122431   -1.13971e-11   1.67796e-09 DIIS
  Energy and wave function converged.


  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1A    -20.243879     2A     -1.263316     3A     -0.611076  
       4A     -0.452953     5A     -0.390944  

    Virtual:                                                              

       6A      0.595414     7A      0.727405  

    Final Occupation by Irrep:
              A 
    DOCC [     5 ]
    NA   [     5 ]
    NB   [     5 ]

  @RHF Final Energy:   -74.96441401122431

   => Energetics <=

    Nuclear Repulsion Energy =              9.0884296300635903
    One-Electron Energy =                -122.1813513505082085
    Two-Electron Energy =                  38.1285077092203224
    Total Energy =                        -74.9644140112243065

Computation Completed


Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix


 Multipole Moments:

 ------------------------------------------------------------------------------------
     Multipole            Electronic (a.u.)      Nuclear  (a.u.)        Total (a.u.)
 ------------------------------------------------------------------------------------

 L = 1.  Multiply by 2.5417464519 to convert [e a0] to [Debye]
 Dipole X            :         -1.1703624            1.6700000            0.4996376
 Dipole Y            :         -0.8670648            1.2370000            0.3699352
 Dipole Z            :          0.6124226           -0.8740000           -0.2615774
 Magnitude           :                                                    0.6744721

 ------------------------------------------------------------------------------------

*** tstop() called on localhost at Thu Oct 15 14:50:11 2026
Module time:
	user time   =       0.10 seconds =       0.00 minutes
	system time =       0.00 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes
Total time:
	user time   =       0.35 seconds =       0.01 minutes
	system time =       0.02 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes

*** tstart() called on localhost
*** at Thu Oct 15 14:50:11 2026


         ------------------------------------------------------------
                                   SCF HESS                          
                          Rob Parrish, Justin Turney,                
                       Andy Simmonett, and Alex Sokolov              
         ------------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Bohr), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         O            0.000000000000     0.000000000000     0.000000000000    15.994914619570
         H            0.524000000000     1.687000000000     0.480000000000     1.007825032230
         H            1.146000000000    -0.450000000000    -1.354000000000     1.007825032230

  Nuclear repulsion =    9.088429630063590

  ==> Basis Set <==

  Basis Set: STO-3G
    Blend: STO-3G
    Number of shells: 5
    Number of basis functions: 7
    Number of Cartesian functions: 7
    Spherical Harmonics?: true
    Max angular momentum: 1

  ==> DirectJKGrad: Integral-Direct SCF Gradients <==

    Gradient:                    2
    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    Integrals threads:           1
    Schwarz Cutoff:          1E-12

  ## JHess (Symmetry 0) ##
  Irrep: 1 Size: 9 x 9

                 1                   2                   3                   4                   5

    1    -4.07484743689478     0.13961250218686    -0.96133971467804     2.43108556002658    -0.57087949493280
    2     0.13961250218686    -2.76174815996039     1.26423618879700    -0.63098968262333     0.37737917403743
    3    -0.96133971467804     1.26423618879700    -3.51736752963730    -0.22095583445661    -0.73682834319798
    4     2.43108556002658    -0.63098968262333    -0.22095583445661    -2.33664881352512     0.66301230045464
    5    -0.57087949493280     0.37737917403743    -0.73682834319798     0.66301230045464    -0.45520213048521
    6    -0.18605044514320    -0.67951440869367     2.36644394633958     0.24260799502919     0.54709020147447
    7     1.64376187686828     0.49137718043647     1.18229554913464    -0.09443674650147    -0.09213280552183
    8     0.43126699274594     2.38436898592305    -0.52740784559901    -0.03202261783131     0.07782295644777
    9     1.14739015982124    -0.58472178010332     1.15092358329783    -0.02165216057259     0.18973814172352

                 6                   7                   8                   9

    1    -0.18605044514320     1.64376187686828     0.43126699274594     1.14739015982124
    2    -0.67951440869367     0.49137718043647     2.38436898592305    -0.58472178010332
    3     2.36644394633958     1.18229554913464    -0.52740784559901     1.15092358329783
    4     0.24260799502919    -0.09443674650147    -0.03202261783131    -0.02165216057259
    5     0.54709020147447    -0.09213280552183     0.07782295644777     0.18973814172352
    6    -2.39962509600218    -0.05655754988599     0.13242420721921     0.03318114966259
    7    -0.05655754988599    -1.54932513036681    -0.39924437491463    -1.12573799924866
    8     0.13242420721921    -0.39924437491463    -2.46219194237082     0.39498363837980
    9     0.03318114966259    -1.12573799924866     0.39498363837980    -1.18410473296042



  ## KHess (Symmetry 0) ##
  Irrep: 1 Size: 9 x 9

                 1                   2                   3                   4                   5

    1    -0.45609655179070     0.01663320281385    -0.17272392837104     0.29768470581911    -0.07774162980094
    2     0.01663320281385    -0.20540323445089     0.24079054579257    -0.12671554021406    -0.07469445548272
    3    -0.17272392837104     0.24079054579257    -0.34286366800213    -0.04882992111899    -0.15718651291642
    4     0.29768470581911    -0.12671554021406    -0.04882992111899    -0.27844332716048     0.11234964847845
    5    -0.07774162980094    -0.07469445548272    -0.15718651291642     0.11234964847845     0.05890367529094
    6    -0.02039125747731    -0.11049080954766     0.27892664133917     0.04527611544033     0.10092940000672
    7     0.15841184597162     0.11008233740021     0.22155384949003    -0.01924137865863    -0.03460801867750
    8     0.06110842698710     0.28009768993364    -0.08360403287616     0.01436589173561     0.01579078019178
    9     0.19311518584835    -0.13029973624491     0.06393702666298     0.00355380567867     0.05625711290969

                 6                   7                   8                   9

    1    -0.02039125747731     0.15841184597162     0.06110842698710     0.19311518584835
    2    -0.11049080954766     0.11008233740021     0.28009768993364    -0.13029973624491
    3     0.27892664133917     0.22155384949003    -0.08360403287616     0.06393702666298
    4     0.04527611544033    -0.01924137865863     0.01436589173561     0.00355380567867
    5     0.10092940000672    -0.03460801867750     0.01579078019178     0.05625711290969
    6    -0.28394278317338    -0.02488485796302     0.00956140954094     0.00501614183420
    7    -0.02488485796302    -0.13917046731299    -0.07547431872271    -0.19666899152701
    8     0.00956140954094    -0.07547431872271    -0.29588847012542     0.07404262333522
    9     0.00501614183420    -0.19666899152701     0.07404262333522    -0.06895316849718



  Using in-core PK algorithm.
   Calculation information:
      Number of atoms:                   3
      Number of AO shells:               5
      Number of primitives:             15
      Number of atomic orbitals:         7
      Number of basis functions:         7

      Integral cutoff                 1.00e-12
      Number of threads:                 1

  Performing in-core PK
  Using 812 doubles for integral storage.
  We computed 120 shell quartets total.
  Whereas there are 120 unique shell quartets.

  ==> DiskJK: Disk-Based J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    Memory [MiB]:              450
    Schwarz Cutoff:          1E-12

    OpenMP threads:              1


   ==> Coupled-Perturbed RHF Solver <==

    Maxiter             =         100
    Convergence         =   1.000E-06
    Number of equations =           9
   -----------------------------------------------------
     Iter   Residual RMS      Max RMS  Remain  Time [s]
   -----------------------------------------------------
        1      5.325e-01    6.407e-01       9         0
        2      1.023e-01    1.245e-01       9         0
        3      2.652e-02    3.475e-02       9         0
        4      4.674e-03    5.939e-03       9         0
        5      3.543e-04    4.920e-04       9         0
        6      2.894e-05    4.176e-05       9         0
        7      5.602e-06    9.396e-06       9         0
        8      1.262e-06    2.837e-06       5         0
        9      3.175e-07    1.349e-07       0         0
  ## Total Hessian (Symmetry 0) ##
  Irrep: 1 Size: 9 x 9

                 1                   2                   3                   4                   5

    1     0.38228994373253     0.12250527155886    -0.32991993664305    -0.09014665591253    -0.15481383748460
    2     0.12250527155886     0.69964356468054     0.31173007924972    -0.23952179445508    -0.60632786944246
    3    -0.32991993664305     0.31173007924972     0.45725649359446    -0.03495999580513    -0.21554531870277
    4    -0.09014665591253    -0.23952179445508    -0.03495999580513     0.08402067512798     0.18398269539162
    5    -0.15481383748460    -0.60632786944246    -0.21554531870277     0.18398269539162     0.61826774119209
    6     0.01422907396155    -0.13477787337727    -0.07276981950090     0.01349731018632     0.19165370991905
    7    -0.29214328782001     0.11701652289622     0.36487993244818     0.00612598078455    -0.02916885790702
    8     0.03230856592574    -0.09331569523946    -0.09618476054695     0.05553909906346    -0.01193987174962
    9     0.31569086268150    -0.17695220587245    -0.38448667409211     0.02146268561881     0.02389160878372

                 6                   7                   8                   9

    1     0.01422907396155    -0.29214328782001     0.03230856592574     0.31569086268150
    2    -0.13477787337727     0.11701652289622    -0.09331569523946    -0.17695220587245
    3    -0.07276981950090     0.36487993244818    -0.09618476054695    -0.38448667409211
    4     0.01349731018632     0.00612598078455     0.05553909906346     0.02146268561881
    5     0.19165370991905    -0.02916885790702    -0.01193987174962     0.02389160878372
    6     0.08454914841211    -0.02772638414788    -0.05687583654178    -0.01177932891121
    7    -0.02772638414788     0.28601730703546    -0.08784766498920    -0.33715354830031
    8    -0.05687583654178    -0.08784766498920     0.10525556698909     0.15306059708873
    9    -0.01177932891121    -0.33715354830031     0.15306059708873     0.39626600300332




*** tstop() called on localhost at Thu Oct 15 14:50:11 2026
Module time:
	user time   =       0.01 seconds =       0.00 minutes
	system time =       0.00 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes
Total time:
	user time   =       0.36 seconds =       0.01 minutes
	system time =       0.02 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes


  ==> Harmonic Vibrational Analysis <==

  non-mass-weighted Hessian:       Symmetric? True   Hermitian? True   Lin Dep Dim?  0 (0)
  projection of translations (True) and rotations (False) removed 3 degrees of freedom (6)
  total projector:                 Symmetric? True   Hermitian? True   Lin Dep Dim?  3 (3)
  mass-weighted Hessian:           Symmetric? True   Hermitian? True   Lin Dep Dim?  1 (0)
  pre-proj  low-frequency mode:    0.0000i [cm^-1]
  pre-proj  low-frequency mode:    0.0000i [cm^-1]
  pre-proj  low-frequency mode:    0.0000i [cm^-1]
  pre-proj  low-frequency mode:    0.0000i [cm^-1]
  pre-proj  low-frequency mode:    0.0000i [cm^-1]
  pre-proj  low-frequency mode:    0.0015  [cm^-1]
  pre-proj  all modes:['752.2711i' '591.2996i' '480.0422i' '0.0014i' '0.0001i' '0.0015'
 '2079.0769' '4358.2524' '4653.0818']
  projected mass-weighted Hessian: Symmetric? True   Hermitian? True   Lin Dep Dim?  3 (3)
  post-proj low-frequency mode:  752.2711i [cm^-1] (V)
  post-proj low-frequency mode:  591.2996i [cm^-1] (V)
  post-proj low-frequency mode:  480.0422i [cm^-1] (V)
  post-proj low-frequency mode:    0.0000i [cm^-1] (TR)
  post-proj low-frequency mode:    0.0000  [cm^-1] (TR)
  post-proj low-frequency mode:    0.0001  [cm^-1] (TR)
  post-proj  all modes:['752.2711i' '591.2996i' '480.0422i' '0.0000i' '0.0000' '0.0001'
 '2079.0769' '4358.2524' '4653.0818']

  Note that "Vibration"s include 3 un-projected rotation-like modes.
  Vibration                       1                   2                   3           
  Freq [cm^-1]                752.2711i           591.2996i           480.0422i       
  Irrep                           A                   A                   A           
  Reduced mass [u]              1.1259              1.0472              1.0078        
  Force const [mDyne/A]        -0.3754             -0.2157             -0.1368        
  Turning point v=0 [a0]        0.0000              0.0000              0.0000        
  RMS dev v=0 [a0 u^1/2]        0.0000              0.0000              0.0000        
  IR activ [km/mol]            194.9495            68.0203              0.0144        
  Char temp [K]                 0.0000              0.0000              0.0000        
  ----------------------------------------------------------------------------------
      1   O               -0.06  0.03 -0.06    0.01 -0.04 -0.03   -0.00  0.00 -0.00   
      2   H                0.44 -0.27  0.47   -0.52 -0.02  0.48    0.45 -0.28  0.48   
      3   H                0.45 -0.28  0.47    0.34  0.62  0.03   -0.45  0.27 -0.47   

  Vibration                       7                   8                   9           
  Freq [cm^-1]                2079.0769           4358.2524           4653.0818       
  Irrep                           A                   A                   A           
  Reduced mass [u]              1.0810              1.0468              1.0805        
  Force const [mDyne/A]         2.7529             11.7147             13.7831        
  Turning point v=0 [a0]        0.2315              0.1625              0.1548        
  RMS dev v=0 [a0 u^1/2]        0.1702              0.1175              0.1137        
  IR activ [km/mol]            10.1411             38.6832             22.5991        
  Char temp [K]               2991.3287           6270.5549           6694.7488       
  ----------------------------------------------------------------------------------
      1   O               -0.05 -0.04  0.03   -0.04 -0.03  0.02    0.02 -0.05 -0.04   
      2   H                0.50 -0.02 -0.49    0.18  0.65  0.21    0.20  0.65  0.18   
      3   H                0.32  0.63  0.06    0.42 -0.21 -0.52   -0.45  0.17  0.52   

  ==> Thermochemistry Components <==

  Entropy, S
    Electronic S                             0.000 [cal/(mol K)]        0.000 [J/(mol K)]       0.00000000 [mEh/K] (multiplicity = 1)
    Translational S                         34.608 [cal/(mol K)]      144.801 [J/(mol K)]       0.05515177 [mEh/K] (mol. weight = 18.0106 [u], P = 101325.00 [Pa])
    Rotational S                            12.059 [cal/(mol K)]       50.454 [J/(mol K)]       0.01921710 [mEh/K] (symmetry no. = 1)
    Vibrational S                            0.001 [cal/(mol K)]        0.004 [J/(mol K)]       0.00000153 [mEh/K]
  Total S                                   46.668 [cal/(mol K)]      195.259 [J/(mol K)]       0.07437041 [mEh/K]
  Correction S                               0.000 [cal/(mol K)]        0.000 [J/(mol K)]       0.00000000 [mEh/K]

  Constant volume heat capacity, Cv
    Electronic Cv                            0.000 [cal/(mol K)]        0.000 [J/(mol K)]       0.00000000 [mEh/K]
    Translational Cv                         2.981 [cal/(mol K)]       12.472 [J/(mol K)]       0.00475022 [mEh/K]
    Rotational Cv                            2.981 [cal/(mol K)]       12.472 [J/(mol K)]       0.00475022 [mEh/K]
    Vibrational Cv                           0.009 [cal/(mol K)]        0.037 [J/(mol K)]       0.00001401 [mEh/K]
  Total Cv                                   5.970 [cal/(mol K)]       24.980 [J/(mol K)]       0.00951444 [mEh/K]
  Correction Cv                              0.000 [cal/(mol K)]        0.000 [J/(mol K)]       0.00000000 [mEh/K]

  Constant pressure heat capacity, Cp
    Electronic Cp                            0.000 [cal/(mol K)]        0.000 [J/(mol K)]       0.00000000 [mEh/K]
    Translational Cp                         4.968 [cal/(mol K)]       20.786 [J/(mol K)]       0.00791703 [mEh/K]
    Rotational Cp                            2.981 [cal/(mol K)]       12.472 [J/(mol K)]       0.00475022 [mEh/K]
    Vibrational Cp                           0.009 [cal/(mol K)]        0.037 [J/(mol K)]       0.00001401 [mEh/K]
  Total Cp                                   7.958 [cal/(mol K)]       33.295 [J/(mol K)]       0.01268125 [mEh/K]
  Correction Cp                              0.000 [cal/(mol K)]        0.000 [J/(mol K)]       0.00000000 [mEh/K]

  ==> Thermochemistry Energy Analysis <==

  Raw electronic energy, E_e
  Total E_e, Electronic energy at well bottom                                           -74.96441401 [Eh]

  Zero-point vibrational energy, ZPVE = Sum_i omega_i / 2,  E_0 = E_e + ZPVE
    Vibrational ZPVE                        15.855 [kcal/mol]       66.335 [kJ/mol]       0.02526582 [Eh]        5545.206 [cm^-1]
  Correction ZPVE to E_e                    15.855 [kcal/mol]       66.335 [kJ/mol]       0.02526582 [Eh]        5545.206 [cm^-1]
  Total E_0, Enthalpy at 0 [K]                                                          -74.93914820 [Eh]
  *** Absolute enthalpy, not an enthalpy of formation ***

  Thermal (internal) energy, E (includes ZPVE and finite-temperature corrections)
    Electronic contrib to E beyond E_e       0.000 [kcal/mol]        0.000 [kJ/mol]       0.00000000 [Eh]
    Translational contrib to E               0.889 [kcal/mol]        3.718 [kJ/mol]       0.00141628 [Eh]
    Rotational contrib to E                  0.889 [kcal/mol]        3.718 [kJ/mol]       0.00141628 [Eh]
    Vibrational contrib to E                15.855 [kcal/mol]       66.336 [kJ/mol]       0.02526623 [Eh]
  Correction E                              17.632 [kcal/mol]       73.773 [kJ/mol]       0.02809879 [Eh]
  Total E, Thermal (internal) energy at  298.15 [K]                                     -74.93631523 [Eh]

  Enthalpy, H_trans = E_trans + k_B * T = E_trans + P * V
    Electronic contrib to H beyond E_e       0.000 [kcal/mol]        0.000 [kJ/mol]       0.00000000 [Eh]
    Translational contrib to H               1.481 [kcal/mol]        6.197 [kJ/mol]       0.00236046 [Eh]
    Rotational contrib to H                  0.889 [kcal/mol]        3.718 [kJ/mol]       0.00141628 [Eh]
    Vibrational contrib to H                15.855 [kcal/mol]       66.336 [kJ/mol]       0.02526623 [Eh]
  Correction H                              18.225 [kcal/mol]       76.252 [kJ/mol]       0.02904297 [Eh]
  Total H, Enthalpy at  298.15 [K]                                                      -74.93537104 [Eh]
  *** Absolute enthalpy, not an enthalpy of formation ***

  Gibbs free energy, G = H - T * S
    Electronic contrib to G beyond E_e       0.000 [kcal/mol]        0.000 [kJ/mol]       0.00000000 [Eh]
    Translational contrib to G              -8.837 [kcal/mol]      -36.975 [kJ/mol]      -0.01408304 [Eh]
    Rotational contrib to G                 -2.707 [kcal/mol]      -11.325 [kJ/mol]      -0.00431330 [Eh]
    Vibrational contrib to G                15.855 [kcal/mol]       66.335 [kJ/mol]       0.02526577 [Eh]
  Correction G                               4.311 [kcal/mol]       18.036 [kJ/mol]       0.00686943 [Eh]
  Total G, Gibbs energy at  298.15 [K]                                                  -74.95754458 [Eh]
  *** Absolute Gibbs energy, not a free energy of formation ***



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]
OEProp: No title given, name of density matrix used for the following properties is 'SCF density'
  Mulliken Charges: (a.u.)
   Center  Symbol    Alpha    Beta     Spin     Total
       1     O     4.17746  4.17746  0.00000 -0.35491
       2     H     0.41130  0.41130  0.00000  0.17740
       3     H     0.41125  0.41125  0.00000  0.17751

   Total alpha =  5.00000, Total beta =  5.00000, Total charge = -0.00000

Warning: thermodynamics relations excluded imaginary frequencies: ['752.2711i' '591.2996i' '480.0422i']

    Psi4 stopped on: Thursday, 15 October 2026 02:50PM
    Psi4 wall time for execution: 0:00:00.42

*** Psi4 exiting successfully. Buy a developer a beer!
