
    -----------------------------------------------------------------------
          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: 1729130
    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 14:50:25 2026

   => Loading Basis Set <=

    Name: STO-3G
    Role: ORBITAL
    Keyword: BASIS
    atoms 1   entry N          line    71 file /home/user/micromamba/envs/psi4/share/psi4/basis/sto-3g.gbs 
    atoms 2-4 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: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         N            0.000000000000     0.000000000000     0.250000000000    14.003074004430
         H            1.770000000000     0.000000000000    -0.100000000000     1.007825032230
         H           -0.885000000000     1.533000000000    -0.100000000000     1.007825032230
         H           -0.885000000000    -1.533000000000    -0.100000000000     1.007825032230

  Running in cs symmetry.

  Rotational constants: A =     10.67077  B =     10.66919  C =      6.35482 [cm^-1]
  Rotational constants: A = 319901.69060  B = 319854.37881  C = 190512.61874 [MHz]
  Nuclear repulsion =   12.617062112282820

  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: 6
    Number of basis functions: 8
    Number of Cartesian functions: 8
    Spherical Harmonics?: true
    Max angular momentum: 1

  ==> Integral Setup <==

  Using in-core PK algorithm.
   Calculation information:
      Number of atoms:                   4
      Number of AO shells:               6
      Number of primitives:             18
      Number of atomic orbitals:         8
      Number of basis functions:         8

      Integral cutoff                 1.00e-12
      Number of threads:                 1

  Performing in-core PK
  Using 1332 doubles for integral storage.
  We computed 231 shell quartets total.
  Whereas there are 231 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 2.2810548696E-01.
  Reciprocal condition number of the overlap matrix is 1.0985723493E-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'         6       6 
     A"         2       2 
   -------------------------
    Total       8       8
   -------------------------

  ==> Iterations <==

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

   @RHF iter SAD:   -54.68164052778585   -5.46816e+01   0.00000e+00 
   @RHF iter   1:   -55.41690466678040   -7.35264e-01   2.37435e-02 DIIS/ADIIS
   @RHF iter   2:   -55.43221976889902   -1.53151e-02   3.85481e-03 DIIS/ADIIS
   @RHF iter   3:   -55.43259027256539   -3.70504e-04   8.45797e-04 DIIS/ADIIS
   @RHF iter   4:   -55.43261388540881   -2.36128e-05   9.59873e-06 DIIS
   @RHF iter   5:   -55.43261388897783   -3.56903e-09   1.81923e-06 DIIS
   @RHF iter   6:   -55.43261388917958   -2.01744e-10   3.86306e-08 DIIS
   @RHF iter   7:   -55.43261388917962   -4.26326e-14   7.80153e-11 DIIS
  Energy and wave function converged.


  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.275151     2Ap    -1.089147     3Ap    -0.606027  
       1App   -0.606027     4Ap    -0.332963  

    Virtual:                                                              

       5Ap     0.676354     2App    0.835524     6Ap     0.835548  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     4,    1 ]
    NA   [     4,    1 ]
    NB   [     4,    1 ]

  @RHF Final Energy:   -55.43261388917962

   => Energetics <=

    Nuclear Repulsion Energy =             12.6170621122828202
    One-Electron Energy =                -100.2807211109810197
    Two-Electron Energy =                  32.2310451095185755
    Total Energy =                        -55.4326138891796205

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            :          0.0000048            0.0000000            0.0000048
 Dipole Y            :          0.0000000            0.0000000            0.0000000
 Dipole Z            :         -1.8660128            1.4500000           -0.4160128
 Magnitude           :                                                    0.4160128

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

*** tstop() called on localhost at Thu Oct 15 14:50:25 2026
Module time:
	user time   =       0.22 seconds =       0.00 minutes
	system time =       0.02 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes
Total time:
	user time   =       0.22 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 14:50:25 2026


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         N            0.000000000000     0.000000000000     0.250000000000    14.003074004430
         H            1.770000000000     0.000000000000    -0.100000000000     1.007825032230
         H           -0.885000000000     1.533000000000    -0.100000000000     1.007825032230
         H           -0.885000000000    -1.533000000000    -0.100000000000     1.007825032230

  Nuclear repulsion =   12.617062112282820

  ==> Basis Set <==

  Basis Set: STO-3G
    Blend: STO-3G
    Number of shells: 6
    Number of basis functions: 8
    Number of Cartesian functions: 8
    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        0.000085918323     0.000000000000    -0.064056677252
       2       -0.073759374292     0.000000000000     0.021363552060
       3        0.036836727984    -0.063786288632     0.021346562596
       4        0.036836727984     0.063786288632     0.021346562596


*** tstop() called on localhost at Thu Oct 15 14:50:25 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   =       0.23 seconds =       0.00 minutes
	system time =       0.02 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes
hessian() using ref_gradient to assess stationary point.

  Based on options and gradient (rms=4.26E-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 14:50:25 2026

   => Loading Basis Set <=

    Name: STO-3G
    Role: ORBITAL
    Keyword: BASIS
    atoms 1   entry N          line    71 file /home/user/micromamba/envs/psi4/share/psi4/basis/sto-3g.gbs 
    atoms 2-4 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: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         N            0.000000000000     0.000000000000     0.250000000000    14.003074004430
         H            1.770000000000     0.000000000000    -0.100000000000     1.007825032230
         H           -0.885000000000     1.533000000000    -0.100000000000     1.007825032230
         H           -0.885000000000    -1.533000000000    -0.100000000000     1.007825032230

  Running in cs symmetry.

  Rotational constants: A =     10.67077  B =     10.66919  C =      6.35482 [cm^-1]
  Rotational constants: A = 319901.69060  B = 319854.37881  C = 190512.61874 [MHz]
  Nuclear repulsion =   12.617062112282820

  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: 6
    Number of basis functions: 8
    Number of Cartesian functions: 8
    Spherical Harmonics?: true
    Max angular momentum: 1

  ==> Integral Setup <==

  Using in-core PK algorithm.
   Calculation information:
      Number of atoms:                   4
      Number of AO shells:               6
      Number of primitives:             18
      Number of atomic orbitals:         8
      Number of basis functions:         8

      Integral cutoff                 1.00e-12
      Number of threads:                 1

  Performing in-core PK
  Using 1332 doubles for integral storage.
  We computed 231 shell quartets total.
  Whereas there are 231 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 2.2810548696E-01.
  Reciprocal condition number of the overlap matrix is 1.0985723493E-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'         6       6 
     A"         2       2 
   -------------------------
    Total       8       8
   -------------------------

  ==> Iterations <==

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

   @RHF iter SAD:   -54.68164052778585   -5.46816e+01   0.00000e+00 
   @RHF iter   1:   -55.41690466678040   -7.35264e-01   2.37435e-02 DIIS/ADIIS
   @RHF iter   2:   -55.43221976889902   -1.53151e-02   3.85481e-03 DIIS/ADIIS
   @RHF iter   3:   -55.43259027256539   -3.70504e-04   8.45797e-04 DIIS/ADIIS
   @RHF iter   4:   -55.43261388540881   -2.36128e-05   9.59873e-06 DIIS
   @RHF iter   5:   -55.43261388897783   -3.56903e-09   1.81923e-06 DIIS
   @RHF iter   6:   -55.43261388917958   -2.01744e-10   3.86306e-08 DIIS
   @RHF iter   7:   -55.43261388917962   -4.26326e-14   7.80153e-11 DIIS
  Energy and wave function converged.


  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.275151     2Ap    -1.089147     3Ap    -0.606027  
       1App   -0.606027     4Ap    -0.332963  

    Virtual:                                                              

       5Ap     0.676354     2App    0.835524     6Ap     0.835548  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     4,    1 ]
    NA   [     4,    1 ]
    NB   [     4,    1 ]

  @RHF Final Energy:   -55.43261388917962

   => Energetics <=

    Nuclear Repulsion Energy =             12.6170621122828202
    One-Electron Energy =                -100.2807211109810197
    Two-Electron Energy =                  32.2310451095185755
    Total Energy =                        -55.4326138891796205

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            :          0.0000048            0.0000000            0.0000048
 Dipole Y            :          0.0000000            0.0000000            0.0000000
 Dipole Z            :         -1.8660128            1.4500000           -0.4160128
 Magnitude           :                                                    0.4160128

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

*** tstop() called on localhost at Thu Oct 15 14:50:25 2026
Module time:
	user time   =       0.08 seconds =       0.00 minutes
	system time =       0.00 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes
Total time:
	user time   =       0.33 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 14:50:25 2026


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         N            0.000000000000     0.000000000000     0.250000000000    14.003074004430
         H            1.770000000000     0.000000000000    -0.100000000000     1.007825032230
         H           -0.885000000000     1.533000000000    -0.100000000000     1.007825032230
         H           -0.885000000000    -1.533000000000    -0.100000000000     1.007825032230

  Nuclear repulsion =   12.617062112282820

  ==> Basis Set <==

  Basis Set: STO-3G
    Blend: STO-3G
    Number of shells: 6
    Number of basis functions: 8
    Number of Cartesian functions: 8
    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: 12 x 12

                 1                   2                   3                   4                   5

    1    -4.28388590681443    -0.00000000000000    -0.00004501512679     0.27382570403092     0.00000000000000
    2    -0.00000000000000    -4.28288403370343     0.00000000000000     0.00000000000000     2.58227193784892
    3    -0.00004501512679     0.00000000000000    -7.43243775019242     0.37516054475651     0.00000000000000
    4     0.27382570403092     0.00000000000000     0.37516054475651    -0.47096023867781    -0.00000000000000
    5     0.00000000000000     2.58227193784892     0.00000000000000    -0.00000000000000    -2.54736995497543
    6     0.40521249308679    -0.00000000000000     2.47759745989404    -0.39410143864000    -0.00000000000000
    7     2.00503010139175     0.99965842728726    -0.18755776481486     0.09856726732344    -0.07676019949006
    8     0.99967214658735     0.85030604792725     0.32493247070377    -0.12421780342367    -0.01745099143675
    9    -0.20258373898000     0.35095020167433     2.47742014514920     0.00947044694174    -0.00094768871538
   10     2.00503010139175    -0.99965842728726    -0.18755776481486     0.09856726732344     0.07676019949006
   11    -0.99967214658735     0.85030604792725    -0.32493247070377     0.12421780342367    -0.01745099143675
   12    -0.20258373898000    -0.35095020167433     2.47742014514920     0.00947044694174     0.00094768871538

                 6                   7                   8                   9                  10

    1     0.40521249308679     2.00503010139175     0.99967214658735    -0.20258373898000     2.00503010139175
    2    -0.00000000000000     0.99965842728726     0.85030604792725     0.35095020167433    -0.99965842728726
    3     2.47759745989404    -0.18755776481486     0.32493247070377     2.47742014514920    -0.18755776481486
    4    -0.39410143864000     0.09856726732344    -0.12421780342367     0.00947044694174     0.09856726732344
    5    -0.00000000000000    -0.07676019949006    -0.01745099143675    -0.00094768871538     0.07676019949006
    6    -2.34805175636350    -0.00555552722340     0.00772754143950    -0.06477285176527    -0.00555552722340
    7    -0.00555552722340    -2.02814939228754    -0.89917628548044     0.19702697693185    -0.07544797642764
    8     0.00772754143950    -0.89917628548044    -0.98938638290589    -0.34133126255111     0.02372194231676
    9    -0.06477285176527     0.19702697693185    -0.34133126255111    -2.34789828989022    -0.00391368489359
   10    -0.00555552722340    -0.07544797642764     0.02372194231676    -0.00391368489359    -2.02814939228754
   11    -0.00772754143950    -0.02372194231676     0.15653132641539    -0.00867125040784     0.89917628548044
   12    -0.06477285176527    -0.00391368489359     0.00867125040784    -0.06474900349371     0.19702697693185

                11                  12

    1    -0.99967214658735    -0.20258373898000
    2     0.85030604792725    -0.35095020167433
    3    -0.32493247070377     2.47742014514920
    4     0.12421780342367     0.00947044694174
    5    -0.01745099143675     0.00094768871538
    6    -0.00772754143950    -0.06477285176527
    7    -0.02372194231676    -0.00391368489359
    8     0.15653132641539     0.00867125040784
    9    -0.00867125040784    -0.06474900349371
   10     0.89917628548044     0.19702697693185
   11    -0.98938638290589     0.34133126255111
   12     0.34133126255111    -2.34789828989022



  ## KHess (Symmetry 0) ##
  Irrep: 1 Size: 12 x 12

                 1                   2                   3                   4                   5

    1    -0.41876607877585    -0.00000000000000    -0.00000561788921    -0.05867253471917     0.00000000000000
    2    -0.00000000000000    -0.41859370904623    -0.00000000000000     0.00000000000000     0.33786598681471
    3    -0.00000561788921    -0.00000000000000    -0.96879681747028     0.04422629239830     0.00000000000000
    4    -0.05867253471917     0.00000000000000     0.04422629239830     0.00805495534323     0.00000000000000
    5     0.00000000000000     0.33786598681471     0.00000000000000     0.00000000000000    -0.33421576203619
    6     0.07450461705257    -0.00000000000000     0.32294406810869    -0.05804962943255    -0.00000000000000
    7     0.23871930674751     0.17171755951440    -0.02211033725454     0.02530878968797    -0.00009465359064
    8     0.17172851535713     0.04036386111576     0.03830875741855    -0.04691305784438    -0.00182511238926
    9    -0.03724949958168     0.06452760065618     0.32292637468080     0.00691166851713    -0.00550975873290
   10     0.23871930674751    -0.17171755951440    -0.02211033725454     0.02530878968797     0.00009465359064
   11    -0.17172851535713     0.04036386111576    -0.03830875741855     0.04691305784438    -0.00182511238926
   12    -0.03724949958168    -0.06452760065618     0.32292637468080     0.00691166851713     0.00550975873290

                 6                   7                   8                   9                  10

    1     0.07450461705257     0.23871930674751     0.17172851535713    -0.03724949958168     0.23871930674751
    2    -0.00000000000000     0.17171755951440     0.04036386111576     0.06452760065618    -0.17171755951440
    3     0.32294406810869    -0.02211033725454     0.03830875741855     0.32292637468080    -0.02211033725454
    4    -0.05804962943255     0.02530878968797    -0.04691305784438     0.00691166851713     0.02530878968797
    5    -0.00000000000000    -0.00009465359064    -0.00182511238926    -0.00550975873290     0.00009465359064
    6    -0.28170106590825    -0.00822749381001     0.00323135815244    -0.02062150110022    -0.00822749381001
    7    -0.00822749381001    -0.24863715196468    -0.14821918171825     0.02902210377367    -0.01539094447080
    8     0.00323135815244    -0.14821918171825    -0.07741445127924    -0.05027897874714     0.02340372420551
    9    -0.02062150110022     0.02902210377367    -0.05027897874714    -0.28168907194685     0.00131572729088
   10    -0.00822749381001    -0.01539094447080     0.02340372420551     0.00131572729088    -0.24863715196467
   11    -0.00323135815244    -0.02340372420551     0.03887570255274    -0.00873886317614     0.14821918171825
   12    -0.02062150110022     0.00131572729088     0.00873886317614    -0.02061580163372     0.02902210377367

                11                  12

    1    -0.17172851535713    -0.03724949958168
    2     0.04036386111576    -0.06452760065618
    3    -0.03830875741855     0.32292637468080
    4     0.04691305784438     0.00691166851713
    5    -0.00182511238926     0.00550975873290
    6    -0.00323135815244    -0.02062150110022
    7    -0.02340372420551     0.00131572729088
    8     0.03887570255274     0.00873886317614
    9    -0.00873886317614    -0.02061580163372
   10     0.14821918171825     0.02902210377367
   11    -0.07741445127924     0.05027897874714
   12     0.05027897874714    -0.28168907194685



  Using in-core PK algorithm.
   Calculation information:
      Number of atoms:                   4
      Number of AO shells:               6
      Number of primitives:             18
      Number of atomic orbitals:         8
      Number of basis functions:         8

      Integral cutoff                 1.00e-12
      Number of threads:                 1

  Performing in-core PK
  Using 1332 doubles for integral storage.
  We computed 231 shell quartets total.
  Whereas there are 231 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 =          12
   -----------------------------------------------------
     Iter   Residual RMS      Max RMS  Remain  Time [s]
   -----------------------------------------------------
        1      3.015e-01    4.309e-01      12         0
        2      5.018e-02    6.650e-02      12         0
        3      8.907e-03    1.279e-02      12         0
        4      1.095e-03    2.295e-03      12         0
        5      4.764e-05    7.818e-05      10         0
        6      6.333e-06    1.474e-05       8         0
        7      1.123e-06    2.762e-06       5         0
        8      1.502e-07    3.212e-08       0         0
  ## Total Hessian (Symmetry 0) ##
  Irrep: 1 Size: 12 x 12

                 1                   2                   3                   4                   5

    1     1.33285290454784     0.00000000000000    -0.00007948480978    -0.81175281881330    -0.00000000000000
    2     0.00000000000000     1.33263201537989     0.00000000000000    -0.00000000000000    -0.07689023347428
    3    -0.00007948480978     0.00000000000000    -0.08008040845868     0.12843923085064    -0.00000000000000
    4    -0.81175281881330    -0.00000000000000     0.12843923085064     0.82465587263287    -0.00000000000000
    5    -0.00000000000000    -0.07689023347428    -0.00000000000000    -0.00000000000000     0.05319342031339
    6     0.19985895965917    -0.00000000000000     0.02671535223295    -0.15787034197609     0.00000000000000
    7    -0.26055004286713     0.31805278715388    -0.06417987302043    -0.00645152690979     0.04792565185734
    8     0.31806336137000    -0.62787089095289     0.11117493592930    -0.01622359104903     0.01184840658045
    9    -0.09988973742469     0.17301953119358     0.02668252811321     0.01471555556272    -0.01574531434388
   10    -0.26055004286713    -0.31805278715388    -0.06417987302043    -0.00645152690979    -0.04792565185734
   11    -0.31806336137000    -0.62787089095289    -0.11117493592930     0.01622359104903     0.01184840658045
   12    -0.09988973742469    -0.17301953119358     0.02668252811321     0.01471555556272     0.01574531434388

                 6                   7                   8                   9                  10

    1     0.19985895965917    -0.26055004286713     0.31806336137000    -0.09988973742469    -0.26055004286713
    2    -0.00000000000000     0.31805278715388    -0.62787089095289     0.17301953119358    -0.31805278715388
    3     0.02671535223295    -0.06417987302043     0.11117493592930     0.02668252811321    -0.06417987302043
    4    -0.15787034197609    -0.00645152690979    -0.01622359104903     0.01471555556272    -0.00645152690979
    5     0.00000000000000     0.04792565185734     0.01184840658045    -0.01574531434388    -0.04792565185734
    6    -0.01033967048084    -0.02099430884154     0.00487094470097    -0.00818784087606    -0.02099430884154
    7    -0.02099430884154     0.24600340513513    -0.33390910466609     0.07889448672512     0.02099816464179
    8     0.00487094470097    -0.33390910466609     0.63161638650542    -0.13666004873999     0.03206933434512
    9    -0.00818784087606     0.07889448672512    -0.13666004873999    -0.01030065501406     0.00627969513685
   10    -0.02099430884154     0.02099816464179     0.03206933434512     0.00627969513685     0.24600340513513
   11    -0.00487094470097    -0.03206933434512    -0.01559390213298    -0.02061416810972     0.33390910466609
   12    -0.00818784087606     0.00627969513685     0.02061416810972    -0.00819403222309     0.07889448672512

                11                  12

    1    -0.31806336137000    -0.09988973742469
    2    -0.62787089095289    -0.17301953119358
    3    -0.11117493592930     0.02668252811321
    4     0.01622359104903     0.01471555556272
    5     0.01184840658045     0.01574531434388
    6    -0.00487094470097    -0.00818784087606
    7    -0.03206933434512     0.00627969513685
    8    -0.01559390213298     0.02061416810972
    9    -0.02061416810972    -0.00819403222309
   10     0.33390910466609     0.07889448672512
   11     0.63161638650542     0.13666004873999
   12     0.13666004873999    -0.01030065501406




*** tstop() called on localhost at Thu Oct 15 14:50:25 2026
Module time:
	user time   =       0.02 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


  ==> 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?  0 (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:    0.0007  [cm^-1]
  pre-proj  low-frequency mode:    0.0010  [cm^-1]
  pre-proj  all modes:['1209.5797i' '1071.9020i' '1071.3706i' '1044.7847i' '0.0005i' '0.0007'
 '0.0010' '1748.1150' '1748.2066' '4654.2143' '5008.8922' '5009.4203']
  projected mass-weighted Hessian: Symmetric? True   Hermitian? True   Lin Dep Dim?  3 (3)
  post-proj low-frequency mode: 1209.5797i [cm^-1] (V)
  post-proj low-frequency mode: 1071.9020i [cm^-1] (V)
  post-proj low-frequency mode: 1071.3706i [cm^-1] (V)
  post-proj low-frequency mode: 1044.7847i [cm^-1] (V)
  post-proj low-frequency mode:    0.0001i [cm^-1] (TR)
  post-proj low-frequency mode:    0.0000  [cm^-1] (TR)
  post-proj low-frequency mode:    0.0000  [cm^-1] (TR)
  post-proj  all modes:['1209.5797i' '1071.9020i' '1071.3706i' '1044.7847i' '0.0001i' '0.0000'
 '0.0000' '1748.1150' '1748.2066' '4654.2143' '5008.8922' '5009.4203']

  Note that "Vibration"s include 3 un-projected rotation-like modes.
  Vibration                       1                   2                   3           
  Freq [cm^-1]                1209.5797i          1071.9020i          1071.3706i      
  Irrep                           Ap                  Ap                 App          
  Reduced mass [u]              1.2004              1.0201              1.0202        
  Force const [mDyne/A]        -1.0348             -0.6906             -0.6899        
  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]            431.7879            35.0170             35.0133        
  Char temp [K]                 0.0000              0.0000              0.0000        
  ----------------------------------------------------------------------------------
      1   N               -0.00  0.00 -0.12   -0.03 -0.00  0.00    0.00 -0.03 -0.00   
      2   H                0.10  0.00  0.57    0.13  0.00  0.79   -0.00  0.16 -0.00   
      3   H               -0.05  0.09  0.56    0.15  0.01 -0.40    0.01  0.14  0.68   
      4   H               -0.05 -0.09  0.56    0.15 -0.01 -0.40   -0.01  0.14 -0.68   

  Vibration                       4                   8                   9           
  Freq [cm^-1]                1044.7847i          1748.1150           1748.2066       
  Irrep                          App                 App                  Ap          
  Reduced mass [u]              1.0078              1.0806              1.0806        
  Force const [mDyne/A]        -0.6482              1.9456              1.9458        
  Turning point v=0 [a0]        0.0000              0.2525              0.2525        
  RMS dev v=0 [a0 u^1/2]        0.0000              0.1856              0.1856        
  IR activ [km/mol]             0.0002             12.5582             12.5674        
  Char temp [K]                 0.0000            2515.1482           2515.2800       
  ----------------------------------------------------------------------------------
      1   N               -0.00  0.00  0.00   -0.00 -0.07  0.00   -0.07  0.00 -0.00   
      2   H                0.00  0.58  0.00   -0.00  0.79 -0.00   -0.10 -0.00 -0.17   
      3   H               -0.50 -0.29 -0.00    0.39  0.12 -0.14    0.57  0.39  0.08   
      4   H                0.50 -0.29  0.00   -0.39  0.12  0.14    0.57 -0.39  0.08   

  Vibration                       10                  11                  12          
  Freq [cm^-1]                4654.2143           5008.8922           5009.4203       
  Irrep                           Ap                 App                  Ap          
  Reduced mass [u]              1.0122              1.1019              1.1019        
  Force const [mDyne/A]        12.9189             16.2882             16.2916        
  Turning point v=0 [a0]        0.1599              0.1477              0.1477        
  RMS dev v=0 [a0 u^1/2]        0.1137              0.1096              0.1096        
  IR activ [km/mol]             0.1737              6.1712              6.1688        
  Char temp [K]               6696.3782           7206.6806           7207.4404       
  ----------------------------------------------------------------------------------
      1   N                0.00 -0.00  0.02    0.00 -0.09 -0.00   -0.09 -0.00  0.00   
      2   H                0.57 -0.00 -0.09   -0.00 -0.01  0.00    0.80 -0.00 -0.16   
      3   H               -0.29  0.49 -0.09   -0.35  0.60 -0.14    0.19 -0.35  0.08   
      4   H               -0.29 -0.49 -0.09    0.35  0.60  0.14    0.19  0.35  0.08   

  ==> Thermochemistry Components <==

  Entropy, S
    Electronic S                             0.000 [cal/(mol K)]        0.000 [J/(mol K)]       0.00000000 [mEh/K] (multiplicity = 1)
    Translational S                         34.441 [cal/(mol K)]      144.100 [J/(mol K)]       0.05488488 [mEh/K] (mol. weight = 17.0265 [u], P = 101325.00 [Pa])
    Rotational S                            13.475 [cal/(mol K)]       56.381 [J/(mol K)]       0.02147423 [mEh/K] (symmetry no. = 1)
    Vibrational S                            0.008 [cal/(mol K)]        0.034 [J/(mol K)]       0.00001297 [mEh/K]
  Total S                                   47.924 [cal/(mol K)]      200.515 [J/(mol K)]       0.07637208 [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                           0.061 [cal/(mol K)]        0.257 [J/(mol K)]       0.00009781 [mEh/K]
  Total Cv                                   6.023 [cal/(mol K)]       25.200 [J/(mol K)]       0.00959824 [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                           0.061 [cal/(mol K)]        0.257 [J/(mol K)]       0.00009781 [mEh/K]
  Total Cp                                   8.010 [cal/(mol K)]       33.515 [J/(mol K)]       0.01276505 [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                                           -55.43261389 [Eh]

  Zero-point vibrational energy, ZPVE = Sum_i omega_i / 2,  E_0 = E_e + ZPVE
    Vibrational ZPVE                        25.974 [kcal/mol]      108.674 [kJ/mol]       0.04139168 [Eh]        9084.424 [cm^-1]
  Correction ZPVE to E_e                    25.974 [kcal/mol]      108.674 [kJ/mol]       0.04139168 [Eh]        9084.424 [cm^-1]
  Total E_0, Enthalpy at 0 [K]                                                          -55.39122221 [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                25.976 [kcal/mol]      108.683 [kJ/mol]       0.04139514 [Eh]
  Correction E                              27.753 [kcal/mol]      116.120 [kJ/mol]       0.04422769 [Eh]
  Total E, Thermal (internal) energy at  298.15 [K]                                     -55.38838620 [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                25.976 [kcal/mol]      108.683 [kJ/mol]       0.04139514 [Eh]
  Correction H                              28.346 [kcal/mol]      118.599 [kJ/mol]       0.04517188 [Eh]
  Total H, Enthalpy at  298.15 [K]                                                      -55.38744201 [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              -8.787 [kcal/mol]      -36.766 [kJ/mol]      -0.01400347 [Eh]
    Rotational contrib to G                 -3.129 [kcal/mol]      -13.091 [kJ/mol]      -0.00498627 [Eh]
    Vibrational contrib to G                25.973 [kcal/mol]      108.673 [kJ/mol]       0.04139127 [Eh]
  Correction G                              14.057 [kcal/mol]       58.815 [kJ/mol]       0.02240154 [Eh]
  Total G, Gibbs energy at  298.15 [K]                                                  -55.41021235 [Eh]
  *** Absolute Gibbs energy, not a free energy of formation ***


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

    			 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                  
	       7.000000            14.003074          0.00000000  0.00000000  0.25000000   
	       1.000000             1.007825          1.77000000  0.00000000 -0.10000000   
	       1.000000             1.007825         -0.88500000  1.53300000 -0.10000000   
	       1.000000             1.007825         -0.88500000 -1.53300000 -0.10000000   

	 - Coordinate -           - BOHR/RAD -       - ANG/DEG -
	 R(1,2)           =         1.804273           0.954780
	 R(1,3)           =         1.804387           0.954841
	 R(1,4)           =         1.804387           0.954841
	 B(2,1,3)         =         2.030327         116.329143
	 B(2,1,4)         =         2.030327         116.329143
	 B(3,1,4)         =         2.030437         116.335469
	 O(2,1,3,4)       =        -0.571826         -32.763194
	 O(3,1,2,4)       =         0.571790          32.761179
	 O(4,1,2,3)       =        -0.571790         -32.761179


	        --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
	-------------------------------------------------------------------------------
	           Coordinate      Previous         Force          Change          New 
	           ----------      --------        ------          ------        ------
	               R(1,2)       0.95478        0.63028        0.04435       0.99913
	               R(1,3)       0.95484        0.62944        0.04431       0.99915
	               R(1,4)       0.95484        0.62944        0.04431       0.99915
	             B(2,1,3)     116.32914       -0.00007        0.94324     117.27239
	             B(2,1,4)     116.32914       -0.00007        0.94324     117.27239
	             B(3,1,4)     116.33547       -0.00007        0.93803     117.27350
	           O(2,1,3,4)     -32.76319       -0.00031        4.45534     -28.30786
	           O(3,1,2,4)      32.76118        0.00031       -4.45363      28.30755
	           O(4,1,2,3)     -32.76118       -0.00031        4.45363     -28.30755
	-------------------------------------------------------------------------------

	                                 ==> 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     -55.43261389   -5.54e+01      7.65e-02      4.42e-02 o    8.38e-02      6.67e-02 o  ~
	----------------------------------------------------------------------------------------------

Next Geometry in Ang 
	Fragment 1 (Ang)

	    N   0.0000016106  -0.0000000000   0.1184378961
	    H   0.9851256295  -0.0000000000  -0.0482987194
	    H  -0.4925636200   0.8531609242  -0.0482990186
	    H  -0.4925636200  -0.8531609242  -0.0482990186


    Structure for next step:
    Molecular point group: cs
    Full point group: Cs

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

    N            0.000003043551     0.000000000000     0.223815186543
    H            1.861617638837     0.000000000000    -0.091271351819
    H           -0.930810341194     1.612240487703    -0.091271917362
    H           -0.930810341194    -1.612240487703    -0.091271917362


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 14:50:25 2026

   => Loading Basis Set <=

    Name: STO-3G
    Role: ORBITAL
    Keyword: BASIS
    atoms 1   entry N          line    71 file /home/user/micromamba/envs/psi4/share/psi4/basis/sto-3g.gbs 
    atoms 2-4 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: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         N            0.000003043551     0.000000000000     0.223815186543    14.003074004430
         H            1.861617638837     0.000000000000    -0.091271351819     1.007825032230
         H           -0.930810341194     1.612240487703    -0.091271917362     1.007825032230
         H           -0.930810341194    -1.612240487703    -0.091271917362     1.007825032230

  Running in cs symmetry.

  Rotational constants: A =     10.09087  B =     10.09052  C =      5.74510 [cm^-1]
  Rotational constants: A = 302516.54126  B = 302506.17922  C = 172233.89552 [MHz]
  Nuclear repulsion =   12.052606004682117

  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: 6
    Number of basis functions: 8
    Number of Cartesian functions: 8
    Spherical Harmonics?: true
    Max angular momentum: 1

   => Loading Basis Set <=

    Name: STO-3G
    Role: ORBITAL
    Keyword: BASIS
    atoms 1   entry N          line    71 file /home/user/micromamba/envs/psi4/share/psi4/basis/sto-3g.gbs 
    atoms 2-4 entry H          line    19 file /home/user/micromamba/envs/psi4/share/psi4/basis/sto-3g.gbs 

  Reading orbitals from file ./stdout.default.1729130.180.npy, no projection.

  ==> Integral Setup <==

  Using in-core PK algorithm.
   Calculation information:
      Number of atoms:                   4
      Number of AO shells:               6
      Number of primitives:             18
      Number of atomic orbitals:         8
      Number of basis functions:         8

      Integral cutoff                 1.00e-12
      Number of threads:                 1

  Performing in-core PK
  Using 1332 doubles for integral storage.
  We computed 231 shell quartets total.
  Whereas there are 231 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 2.5652591092E-01.
  Reciprocal condition number of the overlap matrix is 1.2725898354E-01.
    Using symmetric orthogonalization.

  ==> Pre-Iterations <==

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

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'         6       6       4       4       4       0
     A"         2       2       1       1       1       0
   -------------------------------------------------------
    Total       8       8       5       5       5       0
   -------------------------------------------------------

  ==> Iterations <==

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

   @RHF iter   0:   -55.39574379386772   -5.53957e+01   1.11232e-02 
   @RHF iter   1:   -55.44229330009063   -4.65495e-02   1.77401e-03 DIIS/ADIIS
   @RHF iter   2:   -55.44237648917927   -8.31891e-05   2.56033e-04 DIIS/ADIIS
   @RHF iter   3:   -55.44237811891507   -1.62974e-06   4.88788e-05 DIIS
   @RHF iter   4:   -55.44237822239064   -1.03476e-07   4.74884e-06 DIIS
   @RHF iter   5:   -55.44237822382514   -1.43450e-09   1.18652e-06 DIIS
   @RHF iter   6:   -55.44237822391440   -8.92584e-11   3.46187e-10 DIIS
  Energy and wave function converged.


  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.269579     2Ap    -1.058705     3Ap    -0.581754  
       1App   -0.581752     4Ap    -0.320887  

    Virtual:                                                              

       5Ap     0.615435     2App    0.792552     6Ap     0.792561  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     4,    1 ]
    NA   [     4,    1 ]
    NB   [     4,    1 ]

  @RHF Final Energy:   -55.44237822391440

   => Energetics <=

    Nuclear Repulsion Energy =             12.0526060046821168
    One-Electron Energy =                 -99.3646120053639379
    Two-Electron Energy =                  31.8696277767674232
    Total Energy =                        -55.4423782239143961

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            :         -0.0000182            0.0000183            0.0000001
 Dipole Y            :          0.0000000            0.0000000            0.0000000
 Dipole Z            :         -1.6592728            1.2928911           -0.3663817
 Magnitude           :                                                    0.3663817

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

*** tstop() called on localhost at Thu Oct 15 14:50:25 2026
Module time:
	user time   =       0.05 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 14:50:25 2026


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         N            0.000003043551     0.000000000000     0.223815186543    14.003074004430
         H            1.861617638837     0.000000000000    -0.091271351819     1.007825032230
         H           -0.930810341194     1.612240487703    -0.091271917362     1.007825032230
         H           -0.930810341194    -1.612240487703    -0.091271917362     1.007825032230

  Nuclear repulsion =   12.052606004682117

  ==> Basis Set <==

  Basis Set: STO-3G
    Blend: STO-3G
    Number of shells: 6
    Number of basis functions: 8
    Number of Cartesian functions: 8
    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        0.000019473467     0.000000000000    -0.033843802641
       2       -0.011877228954     0.000000000000     0.011283511917
       3        0.005928877743    -0.010265459507     0.011280145362
       4        0.005928877743     0.010265459507     0.011280145362


*** tstop() called on localhost at Thu Oct 15 14:50:25 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   =       0.44 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                  
	       7.000000            14.003074          0.00000304  0.00000000  0.22381519   
	       1.000000             1.007825          1.86161764  0.00000000 -0.09127135   
	       1.000000             1.007825         -0.93081034  1.61224049 -0.09127192   
	       1.000000             1.007825         -0.93081034 -1.61224049 -0.09127192   

	 - Coordinate -           - BOHR/RAD -       - ANG/DEG -
	 R(1,2)           =         1.888091           0.999135
	 R(1,3)           =         1.888124           0.999152
	 R(1,4)           =         1.888124           0.999152
	 B(2,1,3)         =         2.046789         117.272386
	 B(2,1,4)         =         2.046789         117.272386
	 B(3,1,4)         =         2.046809         117.273496
	 O(2,1,3,4)       =        -0.494065         -28.307857
	 O(3,1,2,4)       =         0.494060          28.307549
	 O(4,1,2,3)       =        -0.494060         -28.307549


	        --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
	-------------------------------------------------------------------------------
	           Coordinate      Previous         Force          Change          New 
	           ----------      --------        ------          ------        ------
	               R(1,2)       0.99913        0.11199        0.00464       1.00377
	               R(1,3)       0.99915        0.11181        0.00462       1.00377
	               R(1,4)       0.99915        0.11181        0.00462       1.00377
	             B(2,1,3)     117.27239       -0.00009        2.46779     119.74018
	             B(2,1,4)     117.27239       -0.00009        2.46779     119.74018
	             B(3,1,4)     117.27350       -0.00009        2.47277     119.74627
	           O(2,1,3,4)     -28.30786       -0.00044       19.55250      -8.75536
	           O(3,1,2,4)      28.30755        0.00044      -19.55273       8.75482
	           O(4,1,2,3)     -28.30755       -0.00044       19.55273      -8.75482
	-------------------------------------------------------------------------------

	                                 ==> 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     -55.44237822   -9.76e-03      1.36e-02      8.56e-03 o    3.41e-01      1.99e-01 o  ~
	----------------------------------------------------------------------------------------------

Next Geometry in Ang 
	Fragment 1 (Ang)

	    N  -0.0000165125   0.0000000000   0.0317798425
	    H   1.0024498908  -0.0000000000  -0.0194146086
	    H  -0.5012166891   0.8681754458  -0.0194120472
	    H  -0.5012166891  -0.8681754458  -0.0194120472


    Structure for next step:
    Molecular point group: cs
    Full point group: Cs

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

    N           -0.000031204166     0.000000000000     0.060055198652
    H            1.894355748021     0.000000000000    -0.036688293108
    H           -0.947162271927     1.640613821387    -0.036683452772
    H           -0.947162271927    -1.640613821387    -0.036683452772


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 14:50:25 2026

   => Loading Basis Set <=

    Name: STO-3G
    Role: ORBITAL
    Keyword: BASIS
    atoms 1   entry N          line    71 file /home/user/micromamba/envs/psi4/share/psi4/basis/sto-3g.gbs 
    atoms 2-4 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: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         N           -0.000031204166     0.000000000000     0.060055198652    14.003074004430
         H            1.894355748021     0.000000000000    -0.036688293108     1.007825032230
         H           -0.947162271927     1.640613821387    -0.036683452772     1.007825032230
         H           -0.947162271927    -1.640613821387    -0.036683452772     1.007825032230

  Running in cs symmetry.

  Rotational constants: A =     10.98633  B =     10.98550  C =      5.54821 [cm^-1]
  Rotational constants: A = 329361.78656  B = 329336.89264  C = 166331.17188 [MHz]
  Nuclear repulsion =   11.985295434740634

  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: 6
    Number of basis functions: 8
    Number of Cartesian functions: 8
    Spherical Harmonics?: true
    Max angular momentum: 1

   => Loading Basis Set <=

    Name: STO-3G
    Role: ORBITAL
    Keyword: BASIS
    atoms 1   entry N          line    71 file /home/user/micromamba/envs/psi4/share/psi4/basis/sto-3g.gbs 
    atoms 2-4 entry H          line    19 file /home/user/micromamba/envs/psi4/share/psi4/basis/sto-3g.gbs 

  Reading orbitals from file ./stdout.default.1729130.180.npy, no projection.

  ==> Integral Setup <==

  Using in-core PK algorithm.
   Calculation information:
      Number of atoms:                   4
      Number of AO shells:               6
      Number of primitives:             18
      Number of atomic orbitals:         8
      Number of basis functions:         8

      Integral cutoff                 1.00e-12
      Number of threads:                 1

  Performing in-core PK
  Using 1332 doubles for integral storage.
  We computed 231 shell quartets total.
  Whereas there are 231 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 2.6253405611E-01.
  Reciprocal condition number of the overlap matrix is 1.3124301770E-01.
    Using symmetric orthogonalization.

  ==> Pre-Iterations <==

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

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'         6       6       4       4       4       0
     A"         2       2       1       1       1       0
   -------------------------------------------------------
    Total       8       8       5       5       5       0
   -------------------------------------------------------

  ==> Iterations <==

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

   @RHF iter   0:   -55.42822415132371   -5.54282e+01   1.05829e-02 
   @RHF iter   1:   -55.43738598511481   -9.16183e-03   3.66745e-03 DIIS/ADIIS
   @RHF iter   2:   -55.43806200642456   -6.76021e-04   1.20408e-03 DIIS/ADIIS
   @RHF iter   3:   -55.43815725274721   -9.52463e-05   2.82328e-04 DIIS/ADIIS
   @RHF iter   4:   -55.43816254734354   -5.29460e-06   3.12515e-06 DIIS
   @RHF iter   5:   -55.43816254765457   -3.11026e-10   4.09766e-07 DIIS
   @RHF iter   6:   -55.43816254766078   -6.21014e-12   4.70570e-08 DIIS
   @RHF iter   7:   -55.43816254766089   -1.06581e-13   2.86541e-10 DIIS
  Energy and wave function converged.


  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.259646     2Ap    -1.045486     1App   -0.578629  
       3Ap    -0.578613     4Ap    -0.312634  

    Virtual:                                                              

       5Ap     0.599709     6Ap     0.800069     2App    0.800099  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     4,    1 ]
    NA   [     4,    1 ]
    NB   [     4,    1 ]

  @RHF Final Energy:   -55.43816254766089

   => Energetics <=

    Nuclear Repulsion Energy =             11.9852954347406335
    One-Electron Energy =                 -99.2968990978392299
    Two-Electron Energy =                  31.8734411154377071
    Total Energy =                        -55.4381625476608875

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            :          0.0001965           -0.0001872            0.0000093
 Dipole Y            :          0.0000000            0.0000000            0.0000000
 Dipole Z            :         -0.4270207            0.3103312           -0.1166895
 Magnitude           :                                                    0.1166895

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

*** tstop() called on localhost at Thu Oct 15 14:50:25 2026
Module time:
	user time   =       0.05 seconds =       0.00 minutes
	system time =       0.00 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes
Total time:
	user time   =       0.53 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 14:50:25 2026


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         N           -0.000031204166     0.000000000000     0.060055198652    14.003074004430
         H            1.894355748021     0.000000000000    -0.036688293108     1.007825032230
         H           -0.947162271927     1.640613821387    -0.036683452772     1.007825032230
         H           -0.947162271927    -1.640613821387    -0.036683452772     1.007825032230

  Nuclear repulsion =   11.985295434740634

  ==> Basis Set <==

  Basis Set: STO-3G
    Blend: STO-3G
    Number of shells: 6
    Number of basis functions: 8
    Number of Cartesian functions: 8
    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       -0.000017667250     0.000000000000    -0.010767467773
       2       -0.002410706566     0.000000000000     0.003588400882
       3        0.001214186908    -0.002086903729     0.003589533446
       4        0.001214186908     0.002086903729     0.003589533446


*** tstop() called on localhost at Thu Oct 15 14:50:25 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   =       0.53 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                  
	       7.000000            14.003074         -0.00003120  0.00000000  0.06005520   
	       1.000000             1.007825          1.89435575  0.00000000 -0.03668829   
	       1.000000             1.007825         -0.94716227  1.64061382 -0.03668345   
	       1.000000             1.007825         -0.94716227 -1.64061382 -0.03668345   

	 - Coordinate -           - BOHR/RAD -       - ANG/DEG -
	 R(1,2)           =         1.896856           1.003773
	 R(1,3)           =         1.896847           1.003768
	 R(1,4)           =         1.896847           1.003768
	 B(2,1,3)         =         2.089860         119.740178
	 B(2,1,4)         =         2.089860         119.740178
	 B(3,1,4)         =         2.089967         119.746268
	 O(2,1,3,4)       =        -0.152810          -8.755357
	 O(3,1,2,4)       =         0.152800           8.754821
	 O(4,1,2,3)       =        -0.152800          -8.754821


	        --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
	-------------------------------------------------------------------------------
	           Coordinate      Previous         Force          Change          New 
	           ----------      --------        ------          ------        ------
	               R(1,2)       1.00377        0.02134       -0.00064       1.00313
	               R(1,3)       1.00377        0.02137       -0.00064       1.00313
	               R(1,4)       1.00377        0.02137       -0.00064       1.00313
	             B(2,1,3)     119.74018       -0.00001        0.18649     119.92667
	             B(2,1,4)     119.74018       -0.00001        0.18649     119.92667
	             B(3,1,4)     119.74627       -0.00001        0.17857     119.92484
	           O(2,1,3,4)      -8.75536       -0.00017       13.44634       4.69099
	           O(3,1,2,4)       8.75482        0.00017      -13.44589      -4.69107
	           O(4,1,2,3)      -8.75482       -0.00017       13.44589       4.69107
	-------------------------------------------------------------------------------

	                                 ==> 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     -55.43816255    4.22e-03      2.59e-03      1.96e-03 o    2.35e-01      1.36e-01 o  ~
	----------------------------------------------------------------------------------------------

Next Geometry in Ang 
	Fragment 1 (Ang)

	    N   0.0000034888   0.0000000000  -0.0271549996
	    H   1.0027641965  -0.0000000000   0.0002301703
	    H  -0.5013838426   0.8684070254   0.0002329844
	    H  -0.5013838426  -0.8684070254   0.0002329844


    Structure for next step:
    Molecular point group: cs
    Full point group: Cs

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

    N            0.000006592786     0.000000000000    -0.051315512207
    H            1.894949699785     0.000000000000     0.000434958868
    H           -0.947478146286     1.641051443354     0.000440276670
    H           -0.947478146286    -1.641051443354     0.000440276670


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 14:50:26 2026

   => Loading Basis Set <=

    Name: STO-3G
    Role: ORBITAL
    Keyword: BASIS
    atoms 1   entry N          line    71 file /home/user/micromamba/envs/psi4/share/psi4/basis/sto-3g.gbs 
    atoms 2-4 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: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         N            0.000006592786     0.000000000000    -0.051315512207    14.003074004430
         H            1.894949699785     0.000000000000     0.000434958868     1.007825032230
         H           -0.947478146286     1.641051443354     0.000440276670     1.007825032230
         H           -0.947478146286    -1.641051443354     0.000440276670     1.007825032230

  Running in cs symmetry.

  Rotational constants: A =     11.01525  B =     11.01492  C =      5.54496 [cm^-1]
  Rotational constants: A = 330228.97418  B = 330218.96527  C = 166233.59002 [MHz]
  Nuclear repulsion =   11.992070250368680

  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: 6
    Number of basis functions: 8
    Number of Cartesian functions: 8
    Spherical Harmonics?: true
    Max angular momentum: 1

   => Loading Basis Set <=

    Name: STO-3G
    Role: ORBITAL
    Keyword: BASIS
    atoms 1   entry N          line    71 file /home/user/micromamba/envs/psi4/share/psi4/basis/sto-3g.gbs 
    atoms 2-4 entry H          line    19 file /home/user/micromamba/envs/psi4/share/psi4/basis/sto-3g.gbs 

  Reading orbitals from file ./stdout.default.1729130.180.npy, no projection.

  ==> Integral Setup <==

  Using in-core PK algorithm.
   Calculation information:
      Number of atoms:                   4
      Number of AO shells:               6
      Number of primitives:             18
      Number of atomic orbitals:         8
      Number of basis functions:         8

      Integral cutoff                 1.00e-12
      Number of threads:                 1

  Performing in-core PK
  Using 1332 doubles for integral storage.
  We computed 231 shell quartets total.
  Whereas there are 231 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 2.6237139994E-01.
  Reciprocal condition number of the overlap matrix is 1.3115591386E-01.
    Using symmetric orthogonalization.

  ==> Pre-Iterations <==

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

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'         6       6       4       4       4       0
     A"         2       2       1       1       1       0
   -------------------------------------------------------
    Total       8       8       5       5       5       0
   -------------------------------------------------------

  ==> Iterations <==

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

   @RHF iter   0:   -55.43516290556791   -5.54352e+01   7.38217e-03 
   @RHF iter   1:   -55.43747229921611   -2.30939e-03   2.17628e-03 DIIS/ADIIS
   @RHF iter   2:   -55.43774830606475   -2.76007e-04   7.94446e-04 DIIS/ADIIS
   @RHF iter   3:   -55.43779218793933   -4.38819e-05   6.83891e-05 DIIS
   @RHF iter   4:   -55.43779246922477   -2.81285e-07   2.67777e-06 DIIS
   @RHF iter   5:   -55.43779246945795   -2.33179e-10   3.07648e-07 DIIS
   @RHF iter   6:   -55.43779246946124   -3.28981e-12   1.72637e-08 DIIS
   @RHF iter   7:   -55.43779246946124   -7.10543e-15   7.57215e-11 DIIS
  Energy and wave function converged.


  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.258935     2Ap    -1.045043     3Ap    -0.578902  
       1App   -0.578899     4Ap    -0.312235  

    Virtual:                                                              

       5Ap     0.599772     2App    0.801668     6Ap     0.801672  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     4,    1 ]
    NA   [     4,    1 ]
    NB   [     4,    1 ]

  @RHF Final Energy:   -55.43779246946124

   => Energetics <=

    Nuclear Repulsion Energy =             11.9920702503686805
    One-Electron Energy =                 -99.3116969859270142
    Two-Electron Energy =                  31.8818342660970870
    Total Energy =                        -55.4377924694612432

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            :         -0.0000416            0.0000396           -0.0000021
 Dipole Y            :          0.0000000            0.0000000            0.0000000
 Dipole Z            :          0.4205304           -0.3578931            0.0626373
 Magnitude           :                                                    0.0626373

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

*** tstop() called on localhost at Thu Oct 15 14:50:26 2026
Module time:
	user time   =       0.06 seconds =       0.00 minutes
	system time =       0.00 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes
Total time:
	user time   =       0.62 seconds =       0.01 minutes
	system time =       0.02 seconds =       0.00 minutes
	total time  =          1 seconds =       0.02 minutes

*** tstart() called on localhost
*** at Thu Oct 15 14:50:26 2026


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         N            0.000006592786     0.000000000000    -0.051315512207    14.003074004430
         H            1.894949699785     0.000000000000     0.000434958868     1.007825032230
         H           -0.947478146286     1.641051443354     0.000440276670     1.007825032230
         H           -0.947478146286    -1.641051443354     0.000440276670     1.007825032230

  Nuclear repulsion =   11.992070250368680

  ==> Basis Set <==

  Basis Set: STO-3G
    Blend: STO-3G
    Number of shells: 6
    Number of basis functions: 8
    Number of Cartesian functions: 8
    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       -0.000001756660     0.000000000000     0.005844819084
       2       -0.002870583937     0.000000000000    -0.001948253739
       3        0.001436170298    -0.002492545201    -0.001948282672
       4        0.001436170298     0.002492545201    -0.001948282672


*** tstop() called on localhost at Thu Oct 15 14:50:26 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   =       0.62 seconds =       0.01 minutes
	system time =       0.02 seconds =       0.00 minutes
	total time  =          1 seconds =       0.02 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                  
	       7.000000            14.003074          0.00000659  0.00000000 -0.05131551   
	       1.000000             1.007825          1.89494970  0.00000000  0.00043496   
	       1.000000             1.007825         -0.94747815  1.64105144  0.00044028   
	       1.000000             1.007825         -0.94747815 -1.64105144  0.00044028   

	 - Coordinate -           - BOHR/RAD -       - ANG/DEG -
	 R(1,2)           =         1.895650           1.003135
	 R(1,3)           =         1.895641           1.003130
	 R(1,4)           =         1.895641           1.003130
	 B(2,1,3)         =         2.093115         119.926668
	 B(2,1,4)         =         2.093115         119.926668
	 B(3,1,4)         =         2.093083         119.924836
	 O(2,1,3,4)       =         0.081873           4.690987
	 O(3,1,2,4)       =        -0.081875          -4.691073
	 O(4,1,2,3)       =         0.081875           4.691073


	        --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
	-------------------------------------------------------------------------------
	           Coordinate      Previous         Force          Change          New 
	           ----------      --------        ------          ------        ------
	               R(1,2)       1.00313        0.02408        0.00226       1.00540
	               R(1,3)       1.00313        0.02413        0.00227       1.00540
	               R(1,4)       1.00313        0.02413        0.00227       1.00540
	             B(2,1,3)     119.92667       -0.00000        0.07338     120.00005
	             B(2,1,4)     119.92667       -0.00000        0.07338     120.00005
	             B(3,1,4)     119.92484       -0.00000        0.07495     119.99979
	           O(2,1,3,4)       4.69099        0.00009       -4.58677       0.10421
	           O(3,1,2,4)      -4.69107       -0.00009        4.58686      -0.10421
	           O(4,1,2,3)       4.69107        0.00009       -4.58686       0.10421
	-------------------------------------------------------------------------------

	                                 ==> 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     -55.43779247    3.70e-04      2.93e-03      1.82e-03 o    8.01e-02      4.63e-02 o  ~
	----------------------------------------------------------------------------------------------

Next Geometry in Ang 
	Fragment 1 (Ang)

	    N   0.0000004974  -0.0000000000  -0.0070718850
	    H   1.0053986944   0.0000000000  -0.0064642137
	    H  -0.5026995959   0.8706990301  -0.0064613809
	    H  -0.5026995959  -0.8706990301  -0.0064613809


    Structure for next step:
    Molecular point group: cs
    Full point group: Cs

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

    N            0.000000940018     0.000000000000    -0.013363925926
    H            1.899928179218     0.000000000000    -0.012215593549
    H           -0.949964559618     1.645382704565    -0.012210240263
    H           -0.949964559618    -1.645382704565    -0.012210240263


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 14:50:26 2026

   => Loading Basis Set <=

    Name: STO-3G
    Role: ORBITAL
    Keyword: BASIS
    atoms 1   entry N          line    71 file /home/user/micromamba/envs/psi4/share/psi4/basis/sto-3g.gbs 
    atoms 2-4 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: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         N            0.000000940018     0.000000000000    -0.013363925926    14.003074004430
         H            1.899928179218     0.000000000000    -0.012215593549     1.007825032230
         H           -0.949964559618     1.645382704565    -0.012210240263     1.007825032230
         H           -0.949964559618    -1.645382704565    -0.012210240263     1.007825032230

  Running in cs symmetry.

  Rotational constants: A =     11.02581  B =     11.02576  C =      5.51587 [cm^-1]
  Rotational constants: A = 330545.37554  B = 330543.91570  C = 165361.72193 [MHz]
  Nuclear repulsion =   11.964698750187035

  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: 6
    Number of basis functions: 8
    Number of Cartesian functions: 8
    Spherical Harmonics?: true
    Max angular momentum: 1

   => Loading Basis Set <=

    Name: STO-3G
    Role: ORBITAL
    Keyword: BASIS
    atoms 1   entry N          line    71 file /home/user/micromamba/envs/psi4/share/psi4/basis/sto-3g.gbs 
    atoms 2-4 entry H          line    19 file /home/user/micromamba/envs/psi4/share/psi4/basis/sto-3g.gbs 

  Reading orbitals from file ./stdout.default.1729130.180.npy, no projection.

  ==> Integral Setup <==

  Using in-core PK algorithm.
   Calculation information:
      Number of atoms:                   4
      Number of AO shells:               6
      Number of primitives:             18
      Number of atomic orbitals:         8
      Number of basis functions:         8

      Integral cutoff                 1.00e-12
      Number of threads:                 1

  Performing in-core PK
  Using 1332 doubles for integral storage.
  We computed 231 shell quartets total.
  Whereas there are 231 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 2.6388508514E-01.
  Reciprocal condition number of the overlap matrix is 1.3211853757E-01.
    Using symmetric orthogonalization.

  ==> Pre-Iterations <==

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

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'         6       6       4       4       4       0
     A"         2       2       1       1       1       0
   -------------------------------------------------------
    Total       8       8       5       5       5       0
   -------------------------------------------------------

  ==> Iterations <==

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

   @RHF iter   0:   -55.43463662156459   -5.54346e+01   2.55793e-03 
   @RHF iter   1:   -55.43762779424146   -2.99117e-03   7.42320e-04 DIIS/ADIIS
   @RHF iter   2:   -55.43766013048425   -3.23362e-05   2.72424e-04 DIIS/ADIIS
   @RHF iter   3:   -55.43766532529855   -5.19481e-06   2.22245e-05 DIIS
   @RHF iter   4:   -55.43766535291687   -2.76183e-08   4.08561e-07 DIIS
   @RHF iter   5:   -55.43766535292215   -5.27933e-12   8.01854e-08 DIIS
   @RHF iter   6:   -55.43766535292234   -1.98952e-13   1.54026e-09 DIIS
  Energy and wave function converged.


  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.258497     2Ap    -1.043420     3Ap    -0.577639  
       1App   -0.577638     4Ap    -0.311544  

    Virtual:                                                              

       5Ap     0.596651     2App    0.799715     6Ap     0.799716  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     4,    1 ]
    NA   [     4,    1 ]
    NB   [     4,    1 ]

  @RHF Final Energy:   -55.43766535292234

   => Energetics <=

    Nuclear Repulsion Energy =             11.9646987501870345
    One-Electron Energy =                 -99.2672516607237867
    Two-Electron Energy =                  31.8648875576144057
    Total Energy =                        -55.4376653529223375

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            :         -0.0000059            0.0000056           -0.0000003
 Dipole Y            :          0.0000000            0.0000000            0.0000000
 Dipole Z            :          0.1315775           -0.1301836            0.0013939
 Magnitude           :                                                    0.0013939

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

*** tstop() called on localhost at Thu Oct 15 14:50:26 2026
Module time:
	user time   =       0.05 seconds =       0.00 minutes
	system time =       0.01 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes
Total time:
	user time   =       0.70 seconds =       0.01 minutes
	system time =       0.03 seconds =       0.00 minutes
	total time  =          1 seconds =       0.02 minutes

*** tstart() called on localhost
*** at Thu Oct 15 14:50:26 2026


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         N            0.000000940018     0.000000000000    -0.013363925926    14.003074004430
         H            1.899928179218     0.000000000000    -0.012215593549     1.007825032230
         H           -0.949964559618     1.645382704565    -0.012210240263     1.007825032230
         H           -0.949964559618    -1.645382704565    -0.012210240263     1.007825032230

  Nuclear repulsion =   11.964698750187035

  ==> Basis Set <==

  Basis Set: STO-3G
    Blend: STO-3G
    Number of shells: 6
    Number of basis functions: 8
    Number of Cartesian functions: 8
    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       -0.000000281599     0.000000000000     0.000126881359
       2       -0.000094491562     0.000000000000    -0.000042293572
       3        0.000047386581    -0.000082802460    -0.000042293893
       4        0.000047386581     0.000082802460    -0.000042293893


*** tstop() called on localhost at Thu Oct 15 14:50:26 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   =       0.70 seconds =       0.01 minutes
	system time =       0.03 seconds =       0.00 minutes
	total time  =          1 seconds =       0.02 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                  
	       7.000000            14.003074          0.00000094  0.00000000 -0.01336393   
	       1.000000             1.007825          1.89992818  0.00000000 -0.01221559   
	       1.000000             1.007825         -0.94996456  1.64538270 -0.01221024   
	       1.000000             1.007825         -0.94996456 -1.64538270 -0.01221024   

	 - Coordinate -           - BOHR/RAD -       - ANG/DEG -
	 R(1,2)           =         1.899928           1.005398
	 R(1,3)           =         1.899926           1.005398
	 R(1,4)           =         1.899926           1.005398
	 B(2,1,3)         =         2.094396         120.000051
	 B(2,1,4)         =         2.094396         120.000051
	 B(3,1,4)         =         2.094391         119.999788
	 O(2,1,3,4)       =         0.001819           0.104213
	 O(3,1,2,4)       =        -0.001819          -0.104213
	 O(4,1,2,3)       =         0.001819           0.104213


	        --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
	-------------------------------------------------------------------------------
	           Coordinate      Previous         Force          Change          New 
	           ----------      --------        ------          ------        ------
	               R(1,2)       1.00540        0.00078        0.00008       1.00548
	               R(1,3)       1.00540        0.00079        0.00008       1.00548
	               R(1,4)       1.00540        0.00079        0.00008       1.00548
	             B(2,1,3)     120.00005       -0.00000       -0.00009     119.99997
	             B(2,1,4)     120.00005       -0.00000       -0.00009     119.99997
	             B(3,1,4)     119.99979        0.00000        0.00028     120.00007
	           O(2,1,3,4)       0.10421        0.00000       -0.12170      -0.01748
	           O(3,1,2,4)      -0.10421       -0.00000        0.12170       0.01748
	           O(4,1,2,3)       0.10421        0.00000       -0.12170      -0.01748
	-------------------------------------------------------------------------------

	                                 ==> 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
	----------------------------------------------------------------------------------------------
	     5     -55.43766535    1.27e-04      9.54e-05 *    5.71e-05 o    2.12e-03      1.23e-03 o  ~
	----------------------------------------------------------------------------------------------

Next Geometry in Ang 
	Fragment 1 (Ang)

	    N  -0.0000002938   0.0000000000  -0.0065380062
	    H   1.0054821190  -0.0000000000  -0.0066421734
	    H  -0.5027409126   0.8707734701  -0.0066393405
	    H  -0.5027409126  -0.8707734701  -0.0066393405


    Structure for next step:
    Molecular point group: cs
    Full point group: Cs

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

    N           -0.000000555166     0.000000000000    -0.012355041055
    H            1.900085828956     0.000000000000    -0.012551888640
    H           -0.950042636895     1.645523375725    -0.012546535152
    H           -0.950042636895    -1.645523375725    -0.012546535152


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 14:50:26 2026

   => Loading Basis Set <=

    Name: STO-3G
    Role: ORBITAL
    Keyword: BASIS
    atoms 1   entry N          line    71 file /home/user/micromamba/envs/psi4/share/psi4/basis/sto-3g.gbs 
    atoms 2-4 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: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         N           -0.000000555166     0.000000000000    -0.012355041055    14.003074004430
         H            1.900085828956     0.000000000000    -0.012551888640     1.007825032230
         H           -0.950042636895     1.645523375725    -0.012546535152     1.007825032230
         H           -0.950042636895    -1.645523375725    -0.012546535152     1.007825032230

  Running in cs symmetry.

  Rotational constants: A =     11.02462  B =     11.02461  C =      5.51495 [cm^-1]
  Rotational constants: A = 330509.73786  B = 330509.36094  C = 165333.91014 [MHz]
  Nuclear repulsion =   11.963694524906790

  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: 6
    Number of basis functions: 8
    Number of Cartesian functions: 8
    Spherical Harmonics?: true
    Max angular momentum: 1

   => Loading Basis Set <=

    Name: STO-3G
    Role: ORBITAL
    Keyword: BASIS
    atoms 1   entry N          line    71 file /home/user/micromamba/envs/psi4/share/psi4/basis/sto-3g.gbs 
    atoms 2-4 entry H          line    19 file /home/user/micromamba/envs/psi4/share/psi4/basis/sto-3g.gbs 

  Reading orbitals from file ./stdout.default.1729130.180.npy, no projection.

  ==> Integral Setup <==

  Using in-core PK algorithm.
   Calculation information:
      Number of atoms:                   4
      Number of AO shells:               6
      Number of primitives:             18
      Number of atomic orbitals:         8
      Number of basis functions:         8

      Integral cutoff                 1.00e-12
      Number of threads:                 1

  Performing in-core PK
  Using 1332 doubles for integral storage.
  We computed 231 shell quartets total.
  Whereas there are 231 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 2.6393803726E-01.
  Reciprocal condition number of the overlap matrix is 1.3215201112E-01.
    Using symmetric orthogonalization.

  ==> Pre-Iterations <==

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

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'         6       6       4       4       4       0
     A"         2       2       1       1       1       0
   -------------------------------------------------------
    Total       8       8       5       5       5       0
   -------------------------------------------------------

  ==> Iterations <==

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

   @RHF iter   0:   -55.43756527391535   -5.54376e+01   6.96947e-05 
   @RHF iter   1:   -55.43766527731514   -1.00003e-04   1.96270e-05 DIIS
   @RHF iter   2:   -55.43766530018742   -2.28723e-08   7.27360e-06 DIIS
   @RHF iter   3:   -55.43766530390009   -3.71267e-09   4.33118e-07 DIIS
   @RHF iter   4:   -55.43766530390910   -9.00968e-12   2.34279e-08 DIIS
   @RHF iter   5:   -55.43766530390921   -1.06581e-13   2.75023e-09 DIIS
  Energy and wave function converged.


  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.258492     2Ap    -1.043372     1App   -0.577593  
       3Ap    -0.577593     4Ap    -0.311526  

    Virtual:                                                              

       5Ap     0.596546     6Ap     0.799629     2App    0.799629  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     4,    1 ]
    NA   [     4,    1 ]
    NB   [     4,    1 ]

  @RHF Final Energy:   -55.43766530390921

   => Energetics <=

    Nuclear Repulsion Energy =             11.9636945249067903
    One-Electron Energy =                 -99.2655693571742859
    Two-Electron Energy =                  31.8642095283582947
    Total Energy =                        -55.4376653039092062

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            :          0.0000035           -0.0000033            0.0000002
 Dipole Y            :          0.0000000            0.0000000            0.0000000
 Dipole Z            :          0.1238964           -0.1241302           -0.0002339
 Magnitude           :                                                    0.0002339

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

*** tstop() called on localhost at Thu Oct 15 14:50:26 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   =       0.78 seconds =       0.01 minutes
	system time =       0.03 seconds =       0.00 minutes
	total time  =          1 seconds =       0.02 minutes

*** tstart() called on localhost
*** at Thu Oct 15 14:50:26 2026


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         N           -0.000000555166     0.000000000000    -0.012355041055    14.003074004430
         H            1.900085828956     0.000000000000    -0.012551888640     1.007825032230
         H           -0.950042636895     1.645523375725    -0.012546535152     1.007825032230
         H           -0.950042636895    -1.645523375725    -0.012546535152     1.007825032230

  Nuclear repulsion =   11.963694524906790

  ==> Basis Set <==

  Basis Set: STO-3G
    Blend: STO-3G
    Number of shells: 6
    Number of basis functions: 8
    Number of Cartesian functions: 8
    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       -0.000000393932     0.000000000000    -0.000021267590
       2        0.000003545545     0.000000000000     0.000007089158
       3       -0.000001575806     0.000002993010     0.000007089216
       4       -0.000001575806    -0.000002993010     0.000007089216


*** tstop() called on localhost at Thu Oct 15 14:50:26 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   =       0.79 seconds =       0.01 minutes
	system time =       0.03 seconds =       0.00 minutes
	total time  =          1 seconds =       0.02 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                  
	       7.000000            14.003074         -0.00000056  0.00000000 -0.01235504   
	       1.000000             1.007825          1.90008583  0.00000000 -0.01255189   
	       1.000000             1.007825         -0.95004264  1.64552338 -0.01254654   
	       1.000000             1.007825         -0.95004264 -1.64552338 -0.01254654   

	 - Coordinate -           - BOHR/RAD -       - ANG/DEG -
	 R(1,2)           =         1.900086           1.005482
	 R(1,3)           =         1.900086           1.005482
	 R(1,4)           =         1.900086           1.005482
	 B(2,1,3)         =         2.094394         119.999965
	 B(2,1,4)         =         2.094394         119.999965
	 B(3,1,4)         =         2.094396         120.000066
	 O(2,1,3,4)       =        -0.000305          -0.017485
	 O(3,1,2,4)       =         0.000305           0.017485
	 O(4,1,2,3)       =        -0.000305          -0.017485


	        --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
	-------------------------------------------------------------------------------
	           Coordinate      Previous         Force          Change          New 
	           ----------      --------        ------          ------        ------
	               R(1,2)       1.00548       -0.00003       -0.00001       1.00548
	               R(1,3)       1.00548       -0.00003       -0.00001       1.00548
	               R(1,4)       1.00548       -0.00003       -0.00001       1.00548
	             B(2,1,3)     119.99997        0.00000        0.00005     120.00001
	             B(2,1,4)     119.99997        0.00000        0.00005     120.00001
	             B(3,1,4)     120.00007       -0.00000       -0.00009     119.99997
	           O(2,1,3,4)      -0.01748       -0.00000        0.02126       0.00378
	           O(3,1,2,4)       0.01748        0.00000       -0.02126      -0.00378
	           O(4,1,2,3)      -0.01748       -0.00000        0.02126       0.00378
	-------------------------------------------------------------------------------

	                                 ==> 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
	----------------------------------------------------------------------------------------------
	     6     -55.43766530    4.90e-08 *    4.49e-06 *    3.26e-06 o    3.71e-04 *    2.14e-04 o  ~
	----------------------------------------------------------------------------------------------

Next Geometry in Ang 
	Fragment 1 (Ang)

	    N   0.0000000893   0.0000000000  -0.0066312855
	    H   1.0054773030  -0.0000000000  -0.0066110803
	    H  -0.5027386961   0.8707686706  -0.0066082474
	    H  -0.5027386961  -0.8707686706  -0.0066082474


    Final optimized geometry and variables:
    Molecular point group: cs
    Full point group: Cs

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

    N           -0.000000555166     0.000000000000    -0.012355041055
    H            1.900085828956     0.000000000000    -0.012551888640
    H           -0.950042636895     1.645523375725    -0.012546535152
    H           -0.950042636895    -1.645523375725    -0.012546535152



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     N     3.76247  3.76247  0.00000 -0.52493
       2     H     0.41251  0.41251  0.00000  0.17498
       3     H     0.41251  0.41251  0.00000  0.17498
       4     H     0.41251  0.41251  0.00000  0.17498

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

Warning: thermodynamics relations excluded imaginary frequencies: ['1209.5797i' '1071.9020i' '1071.3706i' '1044.7847i']
Optimizer: Optimization complete!

    Psi4 stopped on: Thursday, 15 October 2026 02:50PM
    Psi4 wall time for execution: 0:00:01.27

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