
    -----------------------------------------------------------------------
          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: 1728656
    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 14:50:12 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 14:50:12 2026
Module time:
	user time   =       0.23 seconds =       0.00 minutes
	system time =       0.01 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes
Total time:
	user time   =       0.23 seconds =       0.00 minutes
	system time =       0.01 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes

*** tstart() called on localhost
*** at Thu Oct 15 14:50:12 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 14:50:12 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   =       0.23 seconds =       0.00 minutes
	system time =       0.01 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes

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

    			 OPTKING 3.0: for geometry optimizations 

    			     By R.A. King, Bethel University     

    			        with contributions from          

    			    A.V. Copan, J. Cayton, A. Heide      

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

    
	                            ===> Fragment 1 <== 

	 Z (Atomic Numbers)          Masses                          Geom                  
	       8.000000            15.994915          0.00000000  0.00000000  0.00000000   
	       1.000000             1.007825          0.52400000  1.68700000  0.48000000   
	       1.000000             1.007825          1.14600000 -0.45000000 -1.35400000   

	 - Coordinate -           - BOHR/RAD -       - ANG/DEG -
	 R(1,2)           =         1.830559           0.968690
	 R(1,3)           =         1.830063           0.968428
	 B(2,1,3)         =         1.814564         103.966836


	        --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
	-------------------------------------------------------------------------------
	           Coordinate      Previous         Force          Change          New 
	           ----------      --------        ------          ------        ------
	               R(1,2)       0.96869        0.19034        0.02263       0.99132
	               R(1,3)       0.96843        0.19347        0.02298       0.99141
	             B(2,1,3)     103.96684       -0.00128       -5.90237      98.06446
	-------------------------------------------------------------------------------

	                                 ==> Convergence Check <==                                  
    
	Measures of convergence in internal coordinates in au.
    
	Criteria marked as inactive (o), active & met (*), and active & unmet ( ).

	----------------------------------------------------------------------------------------------~
	   Step    Total Energy     Delta E     Max Force     RMS Force      Max Disp      RMS Disp   ~
	----------------------------------------------------------------------------------------------~
	  Convergence Criteria     1.00e-06 *    3.00e-04 *             o    1.20e-03 *             o~
	----------------------------------------------------------------------------------------------~
	     1     -74.96441401   -7.50e+01      2.35e-02      2.14e-02 o    1.03e-01      6.91e-02 o  ~
	----------------------------------------------------------------------------------------------

Next Geometry in Ang 
	Fragment 1 (Ang)

	    O  -0.0264214867  -0.0194539786   0.0138956589
	    H   0.2935901406   0.8916739062   0.2378535037
	    H   0.6165572880  -0.2176277180  -0.7142500447


    Structure for next step:
    Molecular point group: c1
    Full point group: C1

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

    O           -0.049929373771    -0.036762691627     0.026258989622
    H            0.554804958784     1.685019475930     0.449477979951
    H            1.165124414988    -0.411256784303    -1.349736969573


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 14:50:12 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           -0.049929373771    -0.036762691627     0.026258989622    15.994914619570
         H            0.554804958784     1.685019475930     0.449477979951     1.007825032230
         H            1.165124414988    -0.411256784303    -1.349736969573     1.007825032230

  Running in c1 symmetry.

  Rotational constants: A =     21.58345  B =     14.92553  C =      8.82370 [cm^-1]
  Rotational constants: A = 647055.52674  B = 447456.19759  C = 264528.00750 [MHz]
  Nuclear repulsion =    8.894047181563998

  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 READ.
  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

   => 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 

  Reading orbitals from file ./stdout.default.1728656.180.npy, no projection.

  ==> 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 3.6456945236E-01.
  Reciprocal condition number of the overlap matrix is 1.9078146274E-01.
    Using symmetric orthogonalization.

  ==> Pre-Iterations <==

  SCF Guess: Orbitals guess was supplied from a previous computation.

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A          7       7       5       5       5       0
   -------------------------------------------------------
    Total       7       7       5       5       5       0
   -------------------------------------------------------

  ==> Iterations <==

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

   @RHF iter   0:   -74.94213549971543   -7.49421e+01   9.20142e-03 
   @RHF iter   1:   -74.96558068701611   -2.34452e-02   1.40956e-03 ADIIS/DIIS
   @RHF iter   2:   -74.96569833214816   -1.17645e-04   5.94574e-04 ADIIS/DIIS
   @RHF iter   3:   -74.96572619856855   -2.78664e-05   6.84569e-05 DIIS
   @RHF iter   4:   -74.96572651374613   -3.15178e-07   1.33194e-06 DIIS
   @RHF iter   5:   -74.96572651381321   -6.70752e-11   2.61374e-07 DIIS
   @RHF iter   6:   -74.96572651381558   -2.37321e-12   4.14610e-09 DIIS
  Energy and wave function converged.


  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -20.254032     2A     -1.258668     3A     -0.589403  
       4A     -0.464016     5A     -0.393771  

    Virtual:                                                              

       6A      0.582740     7A      0.685467  

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

  @RHF Final Energy:   -74.96572651381558

   => Energetics <=

    Nuclear Repulsion Energy =              8.8940471815639981
    One-Electron Energy =                -121.7997679904335087
    Two-Electron Energy =                  37.9399942950539284
    Total Energy =                        -74.9657265138155822

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            :         -0.8199254            1.3204944            0.5005690
 Dipole Y            :         -0.6090119            0.9796612            0.3706493
 Dipole Z            :          0.4281363           -0.6901871           -0.2620507
 Magnitude           :                                                    0.6757372

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

*** tstop() called on localhost at Thu Oct 15 14:50:12 2026
Module time:
	user time   =       0.04 seconds =       0.00 minutes
	system time =       0.01 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes
Total time:
	user time   =       0.30 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 14:50:12 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           -0.049929373771    -0.036762691627     0.026258989622    15.994914619570
         H            0.554804958784     1.685019475930     0.449477979951     1.007825032230
         H            1.165124414988    -0.411256784303    -1.349736969573     1.007825032230

  Nuclear repulsion =    8.894047181563998

  ==> 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       -0.006964355621    -0.005080715076     0.003690061415
       2        0.004052534113     0.000468968125    -0.003591689995
       3        0.002911821509     0.004611746951    -0.000098371419


*** tstop() called on localhost at Thu Oct 15 14:50:12 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   =       0.30 seconds =       0.00 minutes
	system time =       0.02 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes

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

    			 OPTKING 3.0: for geometry optimizations 

    			     By R.A. King, Bethel University     

    			        with contributions from          

    			    A.V. Copan, J. Cayton, A. Heide      

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

    
	                            ===> Fragment 1 <== 

	 Z (Atomic Numbers)          Masses                          Geom                  
	       8.000000            15.994915         -0.04992937 -0.03676269  0.02625899   
	       1.000000             1.007825          0.55480496  1.68501948  0.44947798   
	       1.000000             1.007825          1.16512441 -0.41125678 -1.34973697   

	 - Coordinate -           - BOHR/RAD -       - ANG/DEG -
	 R(1,2)           =         1.873326           0.991322
	 R(1,3)           =         1.873490           0.991408
	 B(2,1,3)         =         1.711548          98.064464


	        --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
	-------------------------------------------------------------------------------
	           Coordinate      Previous         Force          Change          New 
	           ----------      --------        ------          ------        ------
	               R(1,2)       0.99132       -0.00764        0.00040       0.99172
	               R(1,3)       0.99141       -0.00856        0.00034       0.99174
	             B(2,1,3)      98.06446        0.00076        2.45013     100.51459
	-------------------------------------------------------------------------------

	                                 ==> Convergence Check <==                                  
    
	Measures of convergence in internal coordinates in au.
    
	Criteria marked as inactive (o), active & met (*), and active & unmet ( ).

	----------------------------------------------------------------------------------------------
	   Step    Total Energy     Delta E     Max Force     RMS Force      Max Disp      RMS Disp   
	----------------------------------------------------------------------------------------------
	  Convergence Criteria     1.00e-06 *    3.00e-04 *             o    1.20e-03 *             o
	----------------------------------------------------------------------------------------------
	     2     -74.96572651   -1.31e-03      1.00e-02      5.85e-03 o    4.28e-02      2.47e-02 o  ~
	----------------------------------------------------------------------------------------------

Next Geometry in Ang 
	Fragment 1 (Ang)

	    O  -0.0185561322  -0.0136515759   0.0097655888
	    H   0.2866426523   0.8991586807   0.2488241375
	    H   0.6156394217  -0.2309148952  -0.7210906084


    Structure for next step:
    Molecular point group: c1
    Full point group: C1

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

    O           -0.035066007805    -0.025797739540     0.018454288287
    H            0.541676108671     1.699163649844     0.470209473236
    H            1.163389899134    -0.436365910304    -1.362663761523


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 14:50:12 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           -0.035066007805    -0.025797739540     0.018454288287    15.994914619570
         H            0.541676108671     1.699163649844     0.470209473236     1.007825032230
         H            1.163389899134    -0.436365910304    -1.362663761523     1.007825032230

  Running in c1 symmetry.

  Rotational constants: A =     22.24937  B =     14.38216  C =      8.73548 [cm^-1]
  Rotational constants: A = 667019.26291  B = 431166.34162  C = 261883.10445 [MHz]
  Nuclear repulsion =    8.884368849384121

  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 READ.
  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

   => 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 

  Reading orbitals from file ./stdout.default.1728656.180.npy, no projection.

  ==> 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 3.6469461928E-01.
  Reciprocal condition number of the overlap matrix is 1.9180881931E-01.
    Using symmetric orthogonalization.

  ==> Pre-Iterations <==

  SCF Guess: Orbitals guess was supplied from a previous computation.

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A          7       7       5       5       5       0
   -------------------------------------------------------
    Total       7       7       5       5       5       0
   -------------------------------------------------------

  ==> Iterations <==

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

   @RHF iter   0:   -74.96830535537889   -7.49683e+01   8.25825e-04 
   @RHF iter   1:   -74.96586175610580    2.44360e-03   4.32162e-04 ADIIS/DIIS
   @RHF iter   2:   -74.96587298316733   -1.12271e-05   1.83602e-04 ADIIS/DIIS
   @RHF iter   3:   -74.96587566316602   -2.68000e-06   1.78489e-05 DIIS
   @RHF iter   4:   -74.96587568412916   -2.09631e-08   5.73013e-07 DIIS
   @RHF iter   5:   -74.96587568414174   -1.25766e-11   5.30086e-08 DIIS
   @RHF iter   6:   -74.96587568414191   -1.70530e-13   7.79971e-10 DIIS
  Energy and wave function converged.


  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -20.251310     2A     -1.255923     3A     -0.593540  
       4A     -0.458307     5A     -0.392184  

    Virtual:                                                              

       6A      0.578845     7A      0.691341  

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

  @RHF Final Energy:   -74.96587568414191

   => Energetics <=

    Nuclear Repulsion Energy =              8.8843688493841206
    One-Electron Energy =                -121.7979625991230250
    Two-Electron Energy =                  37.9477180655970088
    Total Energy =                        -74.9658756841419063

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            :         -0.9281669            1.4245379            0.4963710
 Dipole Y            :         -0.6888806            1.0564158            0.3675352
 Dipole Z            :          0.4849636           -0.7448200           -0.2598564
 Magnitude           :                                                    0.6700684

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

*** tstop() called on localhost at Thu Oct 15 14:50:12 2026
Module time:
	user time   =       0.04 seconds =       0.00 minutes
	system time =       0.00 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes
Total time:
	user time   =       0.37 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 14:50:12 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           -0.035066007805    -0.025797739540     0.018454288287    15.994914619570
         H            0.541676108671     1.699163649844     0.470209473236     1.007825032230
         H            1.163389899134    -0.436365910304    -1.362663761523     1.007825032230

  Nuclear repulsion =    8.884368849384121

  ==> 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       -0.001153151926    -0.000835877541     0.000614122903
       2       -0.000142719363     0.002863039813     0.001798619030
       3        0.001295871289    -0.002027162272    -0.002412741934


*** tstop() called on localhost at Thu Oct 15 14:50:12 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   =       0.37 seconds =       0.01 minutes
	system time =       0.02 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes

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

    			 OPTKING 3.0: for geometry optimizations 

    			     By R.A. King, Bethel University     

    			        with contributions from          

    			    A.V. Copan, J. Cayton, A. Heide      

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

    
	                            ===> Fragment 1 <== 

	 Z (Atomic Numbers)          Masses                          Geom                  
	       8.000000            15.994915         -0.03506601 -0.02579774  0.01845429   
	       1.000000             1.007825          0.54167611  1.69916365  0.47020947   
	       1.000000             1.007825          1.16338990 -0.43636591 -1.36266376   

	 - Coordinate -           - BOHR/RAD -       - ANG/DEG -
	 R(1,2)           =         1.874088           0.991725
	 R(1,3)           =         1.874126           0.991745
	 B(2,1,3)         =         1.754311         100.514595


	        --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
	-------------------------------------------------------------------------------
	           Coordinate      Previous         Force          Change          New 
	           ----------      --------        ------          ------        ------
	               R(1,2)       0.99172       -0.02492       -0.00223       0.98949
	               R(1,3)       0.99174       -0.02513       -0.00226       0.98949
	             B(2,1,3)     100.51459       -0.00022       -0.52515      99.98944
	-------------------------------------------------------------------------------

	                                 ==> Convergence Check <==                                  
    
	Measures of convergence in internal coordinates in au.
    
	Criteria marked as inactive (o), active & met (*), and active & unmet ( ).

	----------------------------------------------------------------------------------------------
	   Step    Total Energy     Delta E     Max Force     RMS Force      Max Disp      RMS Disp   
	----------------------------------------------------------------------------------------------
	  Convergence Criteria     1.00e-06 *    3.00e-04 *             o    1.20e-03 *             o
	----------------------------------------------------------------------------------------------
	     3     -74.96587568   -1.49e-04      3.05e-03      2.97e-03 o    9.17e-03      6.32e-03 o  ~
	----------------------------------------------------------------------------------------------

Next Geometry in Ang 
	Fragment 1 (Ang)

	    O  -0.0195646377  -0.0144054670   0.0102894028
	    H   0.2881486651   0.8961049137   0.2456148904
	    H   0.6151419145  -0.2271072371  -0.7184051753


    Structure for next step:
    Molecular point group: c1
    Full point group: C1

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

    O           -0.036971807082    -0.027222387376     0.019444153231
    H            0.544522060448     1.693392866597     0.464144875143
    H            1.162449746634    -0.429170479221    -1.357589028374


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 14:50:12 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           -0.036971807082    -0.027222387376     0.019444153231    15.994914619570
         H            0.544522060448     1.693392866597     0.464144875143     1.007825032230
         H            1.162449746634    -0.429170479221    -1.357589028374     1.007825032230

  Running in c1 symmetry.

  Rotational constants: A =     22.16755  B =     14.55851  C =      8.78740 [cm^-1]
  Rotational constants: A = 664566.52558  B = 436453.03714  C = 263439.53213 [MHz]
  Nuclear repulsion =    8.905849374720837

  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 READ.
  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

   => 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 

  Reading orbitals from file ./stdout.default.1728656.180.npy, no projection.

  ==> 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 3.6323466146E-01.
  Reciprocal condition number of the overlap matrix is 1.9056497890E-01.
    Using symmetric orthogonalization.

  ==> Pre-Iterations <==

  SCF Guess: Orbitals guess was supplied from a previous computation.

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A          7       7       5       5       5       0
   -------------------------------------------------------
    Total       7       7       5       5       5       0
   -------------------------------------------------------

  ==> Iterations <==

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

   @RHF iter   0:   -74.96721848158589   -7.49672e+01   7.67689e-04 
   @RHF iter   1:   -74.96590085456585    1.31763e-03   6.05589e-05 DIIS
   @RHF iter   2:   -74.96590107042624   -2.15860e-07   2.53170e-05 DIIS
   @RHF iter   3:   -74.96590112102147   -5.05952e-08   3.04866e-06 DIIS
   @RHF iter   4:   -74.96590112165340   -6.31928e-10   9.51006e-08 DIIS
   @RHF iter   5:   -74.96590112165359   -1.84741e-13   1.63752e-08 DIIS
   @RHF iter   6:   -74.96590112165362   -2.84217e-14   2.19208e-10 DIIS
  Energy and wave function converged.


  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -20.251631     2A     -1.257550     3A     -0.593750  
       4A     -0.459807     5A     -0.392638  

    Virtual:                                                              

       6A      0.581773     7A      0.692485  

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

  @RHF Final Energy:   -74.96590112165362

   => Energetics <=

    Nuclear Repulsion Energy =              8.9058493747208374
    One-Electron Energy =                -121.8327498813655581
    Two-Electron Energy =                  37.9609993849911120
    Total Energy =                        -74.9659011216536157

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            :         -0.9130300            1.4111974            0.4981674
 Dipole Y            :         -0.6775798            1.0464433            0.3688635
 Dipole Z            :          0.4770930           -0.7378909           -0.2607979
 Magnitude           :                                                    0.6724928

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

*** tstop() called on localhost at Thu Oct 15 14:50:12 2026
Module time:
	user time   =       0.04 seconds =       0.00 minutes
	system time =       0.00 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes
Total time:
	user time   =       0.44 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 14:50:12 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           -0.036971807082    -0.027222387376     0.019444153231    15.994914619570
         H            0.544522060448     1.693392866597     0.464144875143     1.007825032230
         H            1.162449746634    -0.429170479221    -1.357589028374     1.007825032230

  Nuclear repulsion =    8.905849374720837

  ==> 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       -0.000178411691    -0.000134122171     0.000092228782
       2        0.000091599158     0.000061748760    -0.000051481183
       3        0.000086812534     0.000072373411    -0.000040747599


*** tstop() called on localhost at Thu Oct 15 14:50:12 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   =       0.45 seconds =       0.01 minutes
	system time =       0.02 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes

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

    			 OPTKING 3.0: for geometry optimizations 

    			     By R.A. King, Bethel University     

    			        with contributions from          

    			    A.V. Copan, J. Cayton, A. Heide      

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

    
	                            ===> Fragment 1 <== 

	 Z (Atomic Numbers)          Masses                          Geom                  
	       8.000000            15.994915         -0.03697181 -0.02722239  0.01944415   
	       1.000000             1.007825          0.54452206  1.69339287  0.46414488   
	       1.000000             1.007825          1.16244975 -0.42917048 -1.35758903   

	 - Coordinate -           - BOHR/RAD -       - ANG/DEG -
	 R(1,2)           =         1.869869           0.989492
	 R(1,3)           =         1.869865           0.989490
	 B(2,1,3)         =         1.745145          99.989441


	        --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
	-------------------------------------------------------------------------------
	           Coordinate      Previous         Force          Change          New 
	           ----------      --------        ------          ------        ------
	               R(1,2)       0.98949       -0.00060       -0.00008       0.98941
	               R(1,3)       0.98949       -0.00058       -0.00008       0.98941
	             B(2,1,3)      99.98944        0.00001        0.03834     100.02778
	-------------------------------------------------------------------------------

	                                 ==> Convergence Check <==                                  
    
	Measures of convergence in internal coordinates in au.
    
	Criteria marked as inactive (o), active & met (*), and active & unmet ( ).

	----------------------------------------------------------------------------------------------
	   Step    Total Energy     Delta E     Max Force     RMS Force      Max Disp      RMS Disp   
	----------------------------------------------------------------------------------------------
	  Convergence Criteria     1.00e-06 *    3.00e-04 *             o    1.20e-03 *             o
	----------------------------------------------------------------------------------------------
	     4     -74.96590112   -2.54e-05      1.82e-04 *    1.20e-04 o    6.69e-04 *    4.05e-04 o  ~
	----------------------------------------------------------------------------------------------

Next Geometry in Ang 
	Fragment 1 (Ang)

	    O  -0.0194147900  -0.0142934247   0.0102115876
	    H   0.2880404150   0.8961617986   0.2457511373
	    H   0.6151003168  -0.2272761642  -0.7184636070


    Final optimized geometry and variables:
    Molecular point group: c1
    Full point group: C1

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

    O           -0.036971807082    -0.027222387376     0.019444153231
    H            0.544522060448     1.693392866597     0.464144875143
    H            1.162449746634    -0.429170479221    -1.357589028374



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     4.16520  4.16520  0.00000 -0.33041
       2     H     0.41740  0.41740  0.00000  0.16520
       3     H     0.41740  0.41740  0.00000  0.16520

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

Optimizer: Optimization complete!

    Psi4 stopped on: Thursday, 15 October 2026 02:50PM
    Psi4 wall time for execution: 0:00:00.91

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