Multiconfigurational methods#

Strong/static correlation#

As we can see from perturbation theory, the largest contributions to the correlation energy typically comes from small denominators, that is from excitations from and to orbitals around the Fermi level. This suggest using a multi-scame approach to correlation, with an accurate method to describe correlation coming from a few orbitals located near the Fermi level and a cheaper but less accurate method for the rest.

In particular, in some situations, a few orbitals can have such large correlation effects that most electronic structure methods fail, sometimes dramatically. In those situations, the Hartree-Fock reference, upon which most other electronic structure methods are based, is not even qualitatively correct. One of the few methods able to describe such systems is configuration interaction, which then shows several determinants with significant weights.

One simple example of this is what happens during homolytic bond dissociation.

import veloxchem as vlx
import multipsi as mtp
import numpy as np
import matplotlib.pyplot as plt
import scipy.linalg
Hide code cell output
* Warning * Environment variable OMP_NUM_THREADS not set.
* Warning * Setting OMP_NUM_THREADS to 4.
# HF and CI calculation of OH.

mol_str="""
O 0.0000 0.0000  0.0000
H 0.0000 0.8957 -0.3167
"""
molecule = vlx.Molecule.read_molecule_string(mol_str, units='angstrom')
molecule.set_multiplicity(2)
basis = vlx.MolecularBasis.read(molecule, "STO-3G")
scf_drv = vlx.ScfUnrestrictedDriver()
scf_results = scf_drv.compute(molecule, basis)
E_OH_hf = scf_drv.get_scf_energy()

space = mtp.OrbSpace(molecule,scf_drv.mol_orbs)
space.fci()
CIdrv = mtp.CIDriver()
ci_results = CIdrv.compute(molecule, basis, space)
E_OH_FCI = CIdrv.get_energy()

# HF calculation of H, equivalent to CI

mol_str = "H 0.0000 0.0000 0.0000"
molecule = vlx.Molecule.read_molecule_string(mol_str, units='angstrom')
molecule.set_multiplicity(2)
basis = vlx.MolecularBasis.read(molecule, "STO-3G")
scf_results = scf_drv.compute(molecule, basis)
E_H_hf = scf_drv.get_scf_energy()

# HF and CI calculations of water with stretching of one O-H bond

mol_template = """
O 0.0000 0.0000  0.0000
H 0.0000 0.8957 -0.3167
H 0.0000 0.0000  OHdist
"""
scf_drv = vlx.ScfRestrictedDriver()
scf_drv.max_iter = 200

distlist = []
E_hf = []
E_FCI = []
NON = []

# Scan over O-H distances
for dist in [0.7,0.8,0.9,0.95,1.1,1.3,1.5,1.7,2,2.5,3,3.5,4,4.5,5]:
    mol_str = mol_template.replace("OHdist", str(dist))
    molecule = vlx.Molecule.read_molecule_string(mol_str, units='angstrom')
    basis = vlx.MolecularBasis.read(molecule, "STO-3G")
    scf_results = scf_drv.compute(molecule, basis)
    if scf_drv.is_converged:
        distlist.append(dist)
        E_hf.append(scf_drv.get_scf_energy() - E_H_hf - E_OH_hf)
    
        space=mtp.OrbSpace(molecule,scf_drv.mol_orbs)
        space.fci()
        ci_results = CIdrv.compute(molecule,basis,space)
        E_FCI.append(CIdrv.get_energy() - E_H_hf - E_OH_FCI)
        NON.append(CIdrv.get_natural_occupations(0)) # Get the natural occupation numbers
Hide code cell output
* Info * Reading basis set from file: /home/thomas/miniconda3/envs/echem/lib/python3.10/site-packages/veloxchem/basis/STO-3G
                                                                                                                          
                                              Molecular Basis (Atomic Basis)                                              
                                             ================================                                             
                                                                                                                          
                               Basis: STO-3G                                                                              
                                                                                                                          
                               Atom Contracted GTOs           Primitive GTOs                                              
                                                                                                                          
                                O   (2S,1P)                   (6S,3P)                                                     
                                H   (1S)                      (3S)                                                        
                                                                                                                          
                               Contracted Basis Functions : 6                                                             
                               Primitive Basis Functions  : 18                                                            
                                                                                                                          
                                                                                                                          
                                            Self Consistent Field Driver Setup                                            
                                           ====================================                                           
                                                                                                                          
                   Wave Function Model             : Spin-Unrestricted Hartree-Fock                                       
                   Initial Guess Model             : Superposition of Atomic Densities                                    
                   Convergence Accelerator         : Two Level Direct Inversion of Iterative Subspace                     
                   Max. Number of Iterations       : 50                                                                   
                   Max. Number of Error Vectors    : 10                                                                   
                   Convergence Threshold           : 1.0e-06                                                              
                   ERI Screening Scheme            : Cauchy Schwarz + Density                                             
                   ERI Screening Mode              : Dynamic                                                              
                   ERI Screening Threshold         : 1.0e-12                                                              
                   Linear Dependence Threshold     : 1.0e-06                                                              
                                                                                                                          
* Info * Nuclear repulsion energy: 4.4560381191 a.u.                                                                      
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.01 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.00 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -74.360013115023 a.u. Time: 0.03 sec.                                  
                                                                                                                          
* Info * Overlap matrix computed in 0.01 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1       -74.360013195663    0.0000000000      0.00032617      0.00009751      0.00000000                
                  2       -74.360013248107   -0.0000000524      0.00008395      0.00002252      0.00038667                
                  3       -74.360013252066   -0.0000000040      0.00001339      0.00000360      0.00015311                
                  4       -74.360013252125   -0.0000000001      0.00000029      0.00000009      0.00001744                
                                                                                                                          
               *** SCF converged in 4 iterations. Time: 0.04 sec.                                                         
                                                                                                                          
               Spin-Unrestricted Hartree-Fock:                                                                            
               -------------------------------                                                                            
               Total Energy                       :      -74.3600132521 a.u.                                              
               Electronic Energy                  :      -78.8160513712 a.u.                                              
               Nuclear Repulsion Energy           :        4.4560381191 a.u.                                              
               ------------------------------------                                                                       
               Gradient Norm                      :        0.0000002893 a.u.                                              
                                                                                                                          
                                                                                                                          
               Ground State Information                                                                                   
               ------------------------                                                                                   
               Charge of Molecule            :  0.0                                                                       
               Magnetic Quantum Number (M_S) :  0.5                                                                       
               Expectation value of S**2     :  0.7529                                                                    
                                                                                                                          
                                                                                                                          
                                             Spin Unrestricted Alpha Orbitals                                             
                                             --------------------------------                                             
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 1.000 Energy:  -20.28465 a.u.                                                                  
               (   1 O   1s  :     0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 1.000 Energy:   -1.29831 a.u.                                                                  
               (   1 O   1s  :    -0.25) (   1 O   2s  :     0.92) (   2 H   1s  :     0.17)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 1.000 Energy:   -0.55554 a.u.                                                                  
               (   1 O   2s  :     0.47) (   1 O   1p-1:    -0.66) (   1 O   1p0 :     0.23)                              
               (   2 H   1s  :    -0.49)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 1.000 Energy:   -0.52523 a.u.                                                                  
               (   1 O   1p+1:     0.33) (   1 O   1p-1:     0.31) (   1 O   1p0 :     0.89)                              
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 1.000 Energy:   -0.43034 a.u.                                                                  
               (   1 O   1p+1:     0.94) (   1 O   1p0 :    -0.31)                                                        
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.64072 a.u.                                                                  
               (   1 O   2s  :    -0.63) (   1 O   1p-1:    -0.82) (   1 O   1p0 :     0.29)                              
               (   2 H   1s  :     1.17)                                                                                  
                                                                                                                          
                                             Spin Unrestricted Beta Orbitals                                              
                                             -------------------------------                                              
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 1.000 Energy:  -20.25622 a.u.                                                                  
               (   1 O   1s  :     0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 1.000 Energy:   -1.13566 a.u.                                                                  
               (   1 O   1s  :    -0.23) (   1 O   2s  :     0.86) (   2 H   1s  :     0.25)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 1.000 Energy:   -0.50671 a.u.                                                                  
               (   1 O   2s  :    -0.55) (   1 O   1p-1:     0.63) (   1 O   1p0 :    -0.22)                              
               (   2 H   1s  :     0.52)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 1.000 Energy:   -0.37857 a.u.                                                                  
               (   1 O   1p+1:     0.94) (   1 O   1p0 :    -0.31)                                                        
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.35925 a.u.                                                                  
               (   1 O   1p+1:     0.33) (   1 O   1p-1:     0.31) (   1 O   1p0 :     0.89)                              
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.67666 a.u.                                                                  
               (   1 O   2s  :    -0.65) (   1 O   1p-1:    -0.84) (   1 O   1p0 :     0.30)                              
               (   2 H   1s  :     1.14)                                                                                  
                                                                                                                          
                          Configuration Interaction Driver
                         ==================================
                                                                                                                          

          Active space definition:
          ------------------------
Number of inactive (occupied) orbitals: 0
Number of active orbitals:              6
Number of virtual orbitals:             0

    This is a CASSCF wavefunction: CAS(9,6)

          CI expansion:
          -------------
Number of determinants:      90


        ╭────────────────────────────────────╮
        │          Driver settings           │
        ╰────────────────────────────────────╯
         Solved by explicit diagonalization
                                                                                                                          
                                                                                                                          
        CI Iterations
        -------------
                                                                                                                          
     Iter. | Average Energy | E. Change | Grad. Norm |   Time
     ----------------------------------------------------------
        1     -74.383296229     0.0e+00      4.7e-28   0:00:00
                                                                                                                          
** Convergence reached in 1 iterations
                                                                                                                          
        Final results
        -------------
                                                                                                                          
                                                                                                                          
* State 1
- Energy: -74.3832962293789
- S^2   : 0.75  (multiplicity = 2.0 )
- Natural orbitals
2.00000 1.99869 1.97455 1.99932 1.00000 0.02745
* Info * Reading basis set from file: /home/thomas/miniconda3/envs/echem/lib/python3.10/site-packages/veloxchem/basis/STO-3G
                                                                                                                          
                                              Molecular Basis (Atomic Basis)                                              
                                             ================================                                             
                                                                                                                          
                               Basis: STO-3G                                                                              
                                                                                                                          
                               Atom Contracted GTOs           Primitive GTOs                                              
                                                                                                                          
                                H   (1S)                      (3S)                                                        
                                                                                                                          
                               Contracted Basis Functions : 1                                                             
                               Primitive Basis Functions  : 3                                                             
                                                                                                                          
                                                                                                                          
                                            Self Consistent Field Driver Setup                                            
                                           ====================================                                           
                                                                                                                          
                   Wave Function Model             : Spin-Unrestricted Hartree-Fock                                       
                   Initial Guess Model             : Superposition of Atomic Densities                                    
                   Convergence Accelerator         : Two Level Direct Inversion of Iterative Subspace                     
                   Max. Number of Iterations       : 50                                                                   
                   Max. Number of Error Vectors    : 10                                                                   
                   Convergence Threshold           : 1.0e-06                                                              
                   ERI Screening Scheme            : Cauchy Schwarz + Density                                             
                   ERI Screening Mode              : Dynamic                                                              
                   ERI Screening Threshold         : 1.0e-12                                                              
                   Linear Dependence Threshold     : 1.0e-06                                                              
                                                                                                                          
* Info * Nuclear repulsion energy: 0.0000000000 a.u.                                                                      
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.00 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -0.466581850378 a.u. Time: 0.01 sec.                                   
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1        -0.466581850378    0.0000000000      0.00000000      0.00000000      0.00000000                
                                                                                                                          
               *** SCF converged in 1 iterations. Time: 0.01 sec.                                                         
                                                                                                                          
               Spin-Unrestricted Hartree-Fock:                                                                            
               -------------------------------                                                                            
               Total Energy                       :       -0.4665818504 a.u.                                              
               Electronic Energy                  :       -0.4665818504 a.u.                                              
               Nuclear Repulsion Energy           :        0.0000000000 a.u.                                              
               ------------------------------------                                                                       
               Gradient Norm                      :        0.0000000000 a.u.                                              
                                                                                                                          
                                                                                                                          
               Ground State Information                                                                                   
               ------------------------                                                                                   
               Charge of Molecule            :  0.0                                                                       
               Magnetic Quantum Number (M_S) :  0.5                                                                       
               Expectation value of S**2     :  0.7500                                                                    
                                                                                                                          
                                                                                                                          
                                             Spin Unrestricted Alpha Orbitals                                             
                                             --------------------------------                                             
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 1.000 Energy:   -0.46658 a.u.                                                                  
               (   1 H   1s  :     1.00)                                                                                  
                                                                                                                          
                                             Spin Unrestricted Beta Orbitals                                              
                                             -------------------------------                                              
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.30802 a.u.                                                                  
               (   1 H   1s  :     1.00)                                                                                  
                                                                                                                          
* Info * Reading basis set from file: /home/thomas/miniconda3/envs/echem/lib/python3.10/site-packages/veloxchem/basis/STO-3G
                                                                                                                          
                                              Molecular Basis (Atomic Basis)                                              
                                             ================================                                             
                                                                                                                          
                               Basis: STO-3G                                                                              
                                                                                                                          
                               Atom Contracted GTOs           Primitive GTOs                                              
                                                                                                                          
                                O   (2S,1P)                   (6S,3P)                                                     
                                H   (1S)                      (3S)                                                        
                                                                                                                          
                               Contracted Basis Functions : 7                                                             
                               Primitive Basis Functions  : 21                                                            
                                                                                                                          
                                                                                                                          
                                            Self Consistent Field Driver Setup                                            
                                           ====================================                                           
                                                                                                                          
                   Wave Function Model             : Spin-Restricted Hartree-Fock                                         
                   Initial Guess Model             : Superposition of Atomic Densities                                    
                   Convergence Accelerator         : Two Level Direct Inversion of Iterative Subspace                     
                   Max. Number of Iterations       : 200                                                                  
                   Max. Number of Error Vectors    : 10                                                                   
                   Convergence Threshold           : 1.0e-06                                                              
                   ERI Screening Scheme            : Cauchy Schwarz + Density                                             
                   ERI Screening Mode              : Dynamic                                                              
                   ERI Screening Threshold         : 1.0e-12                                                              
                   Linear Dependence Threshold     : 1.0e-06                                                              
                                                                                                                          
* Info * Nuclear repulsion energy: 10.8943215511 a.u.                                                                     
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.00 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -74.784232379690 a.u. Time: 0.02 sec.                                  
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1       -74.784232381291    0.0000000000      0.00002641      0.00000564      0.00000000                
                  2       -74.784232381522   -0.0000000002      0.00000496      0.00000110      0.00002485                
                  3       -74.784232381530   -0.0000000000      0.00000056      0.00000012      0.00000587                
                                                                                                                          
               *** SCF converged in 3 iterations. Time: 0.02 sec.                                                         
                                                                                                                          
               Spin-Restricted Hartree-Fock:                                                                              
               -----------------------------                                                                              
               Total Energy                       :      -74.7842323815 a.u.                                              
               Electronic Energy                  :      -85.6785539326 a.u.                                              
               Nuclear Repulsion Energy           :       10.8943215511 a.u.                                              
               ------------------------------------                                                                       
               Gradient Norm                      :        0.0000005602 a.u.                                              
                                                                                                                          
                                                                                                                          
               Ground State Information                                                                                   
               ------------------------                                                                                   
               Charge of Molecule            :  0.0                                                                       
               Multiplicity (2S+1)           :  1.0                                                                       
               Magnetic Quantum Number (M_S) :  0.0                                                                       
                                                                                                                          
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.23746 a.u.                                                                  
               (   1 O   1s  :    -0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.36475 a.u.                                                                  
               (   1 O   1s  :    -0.23) (   1 O   2s  :     0.78) (   1 O   1p0 :     0.18)                              
               (   3 H   1s  :     0.20)                                                                                  
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.69722 a.u.                                                                  
               (   1 O   2s  :    -0.18) (   1 O   1p-1:    -0.31) (   1 O   1p0 :     0.54)                              
               (   2 H   1s  :    -0.45) (   3 H   1s  :     0.38)                                                        
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.46163 a.u.                                                                  
               (   1 O   2s  :    -0.53) (   1 O   1p-1:     0.69) (   1 O   1p0 :     0.45)                              
               (   2 H   1s  :     0.26) (   3 H   1s  :     0.16)                                                        
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.40947 a.u.                                                                  
               (   1 O   1p+1:     1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.65151 a.u.                                                                  
               (   1 O   2s  :     0.90) (   1 O   1p-1:     0.77) (   2 H   1s  :    -1.12)                              
               (   3 H   1s  :    -0.38)                                                                                  
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    1.03794 a.u.                                                                  
               (   1 O   2s  :     0.91) (   1 O   1p-1:    -0.24) (   1 O   1p0 :     1.06)                              
               (   2 H   1s  :     0.37) (   3 H   1s  :    -1.57)                                                        
                                                                                                                          
                          Configuration Interaction Driver
                         ==================================
                                                                                                                          

          Active space definition:
          ------------------------
Number of inactive (occupied) orbitals: 0
Number of active orbitals:              7
Number of virtual orbitals:             0

    This is a CASSCF wavefunction: CAS(10,7)

          CI expansion:
          -------------
Number of determinants:      231


        ╭────────────────────────────────────╮
        │          Driver settings           │
        ╰────────────────────────────────────╯
          Max. iterations         : 40
          Initial diagonalization : 200
          Max subspace size       : 10
          Convergence thresholds:
            - Energy change       : 1e-08
            - Residual square norm: 1e-08
          Olsen step
                                                                                                                          
                                                                                                                          
        CI Iterations
        -------------
                                                                                                                          
     Iter. | Average Energy | E. Change | Grad. Norm |   Time
     ----------------------------------------------------------
        1     -74.819792717     0.0e+00      1.7e-03   0:00:00
        2     -74.819831082    -3.8e-05      8.4e-07   0:00:00
        3     -74.819831113    -3.1e-08      3.4e-10   0:00:00
        4     -74.819831113    -1.1e-11      2.0e-13   0:00:00
                                                                                                                          
** Convergence reached in 4 iterations
                                                                                                                          
        Final results
        -------------
                                                                                                                          
                                                                                                                          
* State 1
- Energy: -74.81983111274447
- S^2   : 0.00  (multiplicity = 1.0 )
- Natural orbitals
2.00000 1.99840 1.97839 1.99840 1.99854 0.02329 0.00913
* Info * Reading basis set from file: /home/thomas/miniconda3/envs/echem/lib/python3.10/site-packages/veloxchem/basis/STO-3G
                                                                                                                          
                                              Molecular Basis (Atomic Basis)                                              
                                             ================================                                             
                                                                                                                          
                               Basis: STO-3G                                                                              
                                                                                                                          
                               Atom Contracted GTOs           Primitive GTOs                                              
                                                                                                                          
                                O   (2S,1P)                   (6S,3P)                                                     
                                H   (1S)                      (3S)                                                        
                                                                                                                          
                               Contracted Basis Functions : 7                                                             
                               Primitive Basis Functions  : 21                                                            
                                                                                                                          
                                                                                                                          
                                            Self Consistent Field Driver Setup                                            
                                           ====================================                                           
                                                                                                                          
                   Wave Function Model             : Spin-Restricted Hartree-Fock                                         
                   Initial Guess Model             : Superposition of Atomic Densities                                    
                   Convergence Accelerator         : Two Level Direct Inversion of Iterative Subspace                     
                   Max. Number of Iterations       : 200                                                                  
                   Max. Number of Error Vectors    : 10                                                                   
                   Convergence Threshold           : 1.0e-06                                                              
                   ERI Screening Scheme            : Cauchy Schwarz + Density                                             
                   ERI Screening Mode              : Dynamic                                                              
                   ERI Screening Threshold         : 1.0e-12                                                              
                   Linear Dependence Threshold     : 1.0e-06                                                              
                                                                                                                          
* Info * Nuclear repulsion energy: 10.1174669778 a.u.                                                                     
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.00 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -74.902863986779 a.u. Time: 0.02 sec.                                  
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1       -74.902863988131    0.0000000000      0.00002196      0.00000452      0.00000000                
                  2       -74.902863988287   -0.0000000002      0.00000594      0.00000121      0.00001903                
                  3       -74.902863988299   -0.0000000000      0.00000041      0.00000009      0.00000728                
                                                                                                                          
               *** SCF converged in 3 iterations. Time: 0.01 sec.                                                         
                                                                                                                          
               Spin-Restricted Hartree-Fock:                                                                              
               -----------------------------                                                                              
               Total Energy                       :      -74.9028639883 a.u.                                              
               Electronic Energy                  :      -85.0203309661 a.u.                                              
               Nuclear Repulsion Energy           :       10.1174669778 a.u.                                              
               ------------------------------------                                                                       
               Gradient Norm                      :        0.0000004138 a.u.                                              
                                                                                                                          
                                                                                                                          
               Ground State Information                                                                                   
               ------------------------                                                                                   
               Charge of Molecule            :  0.0                                                                       
               Multiplicity (2S+1)           :  1.0                                                                       
               Magnetic Quantum Number (M_S) :  0.0                                                                       
                                                                                                                          
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.22958 a.u.                                                                  
               (   1 O   1s  :    -0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.31625 a.u.                                                                  
               (   1 O   1s  :    -0.23) (   1 O   2s  :     0.80) (   3 H   1s  :     0.19)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.67053 a.u.                                                                  
               (   1 O   1p-1:    -0.32) (   1 O   1p0 :     0.52) (   2 H   1s  :    -0.45)                              
               (   3 H   1s  :     0.42)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.45180 a.u.                                                                  
               (   1 O   2s  :    -0.53) (   1 O   1p-1:     0.68) (   1 O   1p0 :     0.45)                              
               (   2 H   1s  :     0.27) (   3 H   1s  :     0.20)                                                        
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.39720 a.u.                                                                  
               (   1 O   1p+1:     1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.64675 a.u.                                                                  
               (   1 O   2s  :     0.92) (   1 O   1p-1:     0.75) (   2 H   1s  :    -1.07)                              
               (   3 H   1s  :    -0.49)                                                                                  
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.90591 a.u.                                                                  
               (   1 O   2s  :     0.58) (   1 O   1p-1:    -0.32) (   1 O   1p0 :     0.99)                              
               (   2 H   1s  :     0.48) (   3 H   1s  :    -1.30)                                                        
                                                                                                                          
                          Configuration Interaction Driver
                         ==================================
                                                                                                                          

          Active space definition:
          ------------------------
Number of inactive (occupied) orbitals: 0
Number of active orbitals:              7
Number of virtual orbitals:             0

    This is a CASSCF wavefunction: CAS(10,7)

          CI expansion:
          -------------
Number of determinants:      231


        ╭────────────────────────────────────╮
        │          Driver settings           │
        ╰────────────────────────────────────╯
          Max. iterations         : 40
          Initial diagonalization : 200
          Max subspace size       : 10
          Convergence thresholds:
            - Energy change       : 1e-08
            - Residual square norm: 1e-08
          Olsen step
                                                                                                                          
                                                                                                                          
        CI Iterations
        -------------
                                                                                                                          
     Iter. | Average Energy | E. Change | Grad. Norm |   Time
     ----------------------------------------------------------
        1     -74.942614914     0.0e+00      1.5e-03   0:00:00
        2     -74.942648616    -3.4e-05      7.3e-07   0:00:00
        3     -74.942648644    -2.7e-08      3.0e-10   0:00:00
        4     -74.942648644    -9.5e-12      1.8e-13   0:00:00
                                                                                                                          
** Convergence reached in 4 iterations
                                                                                                                          
        Final results
        -------------
                                                                                                                          
                                                                                                                          
* State 1
- Energy: -74.94264864351189
- S^2   : 0.00  (multiplicity = 1.0 )
- Natural orbitals
2.00000 1.99823 1.97760 1.99823 1.99842 0.02406 0.01364
* Info * Reading basis set from file: /home/thomas/miniconda3/envs/echem/lib/python3.10/site-packages/veloxchem/basis/STO-3G
                                                                                                                          
                                              Molecular Basis (Atomic Basis)                                              
                                             ================================                                             
                                                                                                                          
                               Basis: STO-3G                                                                              
                                                                                                                          
                               Atom Contracted GTOs           Primitive GTOs                                              
                                                                                                                          
                                O   (2S,1P)                   (6S,3P)                                                     
                                H   (1S)                      (3S)                                                        
                                                                                                                          
                               Contracted Basis Functions : 7                                                             
                               Primitive Basis Functions  : 21                                                            
                                                                                                                          
                                                                                                                          
                                            Self Consistent Field Driver Setup                                            
                                           ====================================                                           
                                                                                                                          
                   Wave Function Model             : Spin-Restricted Hartree-Fock                                         
                   Initial Guess Model             : Superposition of Atomic Densities                                    
                   Convergence Accelerator         : Two Level Direct Inversion of Iterative Subspace                     
                   Max. Number of Iterations       : 200                                                                  
                   Max. Number of Error Vectors    : 10                                                                   
                   Convergence Threshold           : 1.0e-06                                                              
                   ERI Screening Scheme            : Cauchy Schwarz + Density                                             
                   ERI Screening Mode              : Dynamic                                                              
                   ERI Screening Threshold         : 1.0e-12                                                              
                   Linear Dependence Threshold     : 1.0e-06                                                              
                                                                                                                          
* Info * Nuclear repulsion energy: 9.5100891999 a.u.                                                                      
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.00 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -74.951107391799 a.u. Time: 0.02 sec.                                  
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1       -74.951107393386    0.0000000000      0.00002210      0.00000475      0.00000000                
                  2       -74.951107393536   -0.0000000001      0.00000746      0.00000151      0.00001842                
                  3       -74.951107393557   -0.0000000000      0.00000035      0.00000007      0.00001006                
                                                                                                                          
               *** SCF converged in 3 iterations. Time: 0.02 sec.                                                         
                                                                                                                          
               Spin-Restricted Hartree-Fock:                                                                              
               -----------------------------                                                                              
               Total Energy                       :      -74.9511073936 a.u.                                              
               Electronic Energy                  :      -84.4611965934 a.u.                                              
               Nuclear Repulsion Energy           :        9.5100891999 a.u.                                              
               ------------------------------------                                                                       
               Gradient Norm                      :        0.0000003482 a.u.                                              
                                                                                                                          
                                                                                                                          
               Ground State Information                                                                                   
               ------------------------                                                                                   
               Charge of Molecule            :  0.0                                                                       
               Multiplicity (2S+1)           :  1.0                                                                       
               Magnetic Quantum Number (M_S) :  0.0                                                                       
                                                                                                                          
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.23097 a.u.                                                                  
               (   1 O   1s  :     0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.27988 a.u.                                                                  
               (   1 O   1s  :     0.23) (   1 O   2s  :    -0.82) (   2 H   1s  :    -0.15)                              
               (   3 H   1s  :    -0.17)                                                                                  
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.64311 a.u.                                                                  
               (   1 O   1p-1:     0.33) (   1 O   1p0 :    -0.50) (   2 H   1s  :     0.44)                              
               (   3 H   1s  :    -0.44)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.44479 a.u.                                                                  
               (   1 O   2s  :    -0.53) (   1 O   1p-1:     0.66) (   1 O   1p0 :     0.45)                              
               (   2 H   1s  :     0.27) (   3 H   1s  :     0.25)                                                        
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.38991 a.u.                                                                  
               (   1 O   1p+1:    -1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.62457 a.u.                                                                  
               (   1 O   2s  :    -0.94) (   1 O   1p-1:    -0.67) (   1 O   1p0 :    -0.28)                              
               (   2 H   1s  :     0.93) (   3 H   1s  :     0.69)                                                        
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.80222 a.u.                                                                  
               (   1 O   2s  :     0.21) (   1 O   1p-1:    -0.48) (   1 O   1p0 :     0.90)                              
               (   2 H   1s  :     0.70) (   3 H   1s  :    -1.02)                                                        
                                                                                                                          
                          Configuration Interaction Driver
                         ==================================
                                                                                                                          

          Active space definition:
          ------------------------
Number of inactive (occupied) orbitals: 0
Number of active orbitals:              7
Number of virtual orbitals:             0

    This is a CASSCF wavefunction: CAS(10,7)

          CI expansion:
          -------------
Number of determinants:      231


        ╭────────────────────────────────────╮
        │          Driver settings           │
        ╰────────────────────────────────────╯
          Max. iterations         : 40
          Initial diagonalization : 200
          Max subspace size       : 10
          Convergence thresholds:
            - Energy change       : 1e-08
            - Residual square norm: 1e-08
          Olsen step
                                                                                                                          
                                                                                                                          
        CI Iterations
        -------------
                                                                                                                          
     Iter. | Average Energy | E. Change | Grad. Norm |   Time
     ----------------------------------------------------------
        1     -74.995946119     0.0e+00      1.3e-03   0:00:00
        2     -74.995975428    -2.9e-05      6.4e-07   0:00:00
        3     -74.995975451    -2.4e-08      2.7e-10   0:00:00
        4     -74.995975451    -8.4e-12      1.7e-13   0:00:00
                                                                                                                          
** Convergence reached in 4 iterations
                                                                                                                          
        Final results
        -------------
                                                                                                                          
                                                                                                                          
* State 1
- Energy: -74.99597545132616
- S^2   : 0.00  (multiplicity = 1.0 )
- Natural orbitals
2.00000 1.99806 1.97668 1.98169 1.99832 0.02480 0.02045
* Info * Reading basis set from file: /home/thomas/miniconda3/envs/echem/lib/python3.10/site-packages/veloxchem/basis/STO-3G
                                                                                                                          
                                              Molecular Basis (Atomic Basis)                                              
                                             ================================                                             
                                                                                                                          
                               Basis: STO-3G                                                                              
                                                                                                                          
                               Atom Contracted GTOs           Primitive GTOs                                              
                                                                                                                          
                                O   (2S,1P)                   (6S,3P)                                                     
                                H   (1S)                      (3S)                                                        
                                                                                                                          
                               Contracted Basis Functions : 7                                                             
                               Primitive Basis Functions  : 21                                                            
                                                                                                                          
                                                                                                                          
                                            Self Consistent Field Driver Setup                                            
                                           ====================================                                           
                                                                                                                          
                   Wave Function Model             : Spin-Restricted Hartree-Fock                                         
                   Initial Guess Model             : Superposition of Atomic Densities                                    
                   Convergence Accelerator         : Two Level Direct Inversion of Iterative Subspace                     
                   Max. Number of Iterations       : 200                                                                  
                   Max. Number of Error Vectors    : 10                                                                   
                   Convergence Threshold           : 1.0e-06                                                              
                   ERI Screening Scheme            : Cauchy Schwarz + Density                                             
                   ERI Screening Mode              : Dynamic                                                              
                   ERI Screening Threshold         : 1.0e-12                                                              
                   Linear Dependence Threshold     : 1.0e-06                                                              
                                                                                                                          
* Info * Nuclear repulsion energy: 9.2533662788 a.u.                                                                      
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.00 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -74.959294729176 a.u. Time: 0.02 sec.                                  
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1       -74.959294731276    0.0000000000      0.00002652      0.00000641      0.00000000                
                  2       -74.959294731494   -0.0000000002      0.00000888      0.00000203      0.00002222                
                  3       -74.959294731525   -0.0000000000      0.00000049      0.00000011      0.00001223                
                                                                                                                          
               *** SCF converged in 3 iterations. Time: 0.02 sec.                                                         
                                                                                                                          
               Spin-Restricted Hartree-Fock:                                                                              
               -----------------------------                                                                              
               Total Energy                       :      -74.9592947315 a.u.                                              
               Electronic Energy                  :      -84.2126610104 a.u.                                              
               Nuclear Repulsion Energy           :        9.2533662788 a.u.                                              
               ------------------------------------                                                                       
               Gradient Norm                      :        0.0000004855 a.u.                                              
                                                                                                                          
                                                                                                                          
               Ground State Information                                                                                   
               ------------------------                                                                                   
               Charge of Molecule            :  0.0                                                                       
               Multiplicity (2S+1)           :  1.0                                                                       
               Magnetic Quantum Number (M_S) :  0.0                                                                       
                                                                                                                          
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.23339 a.u.                                                                  
               (   1 O   1s  :    -0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.26583 a.u.                                                                  
               (   1 O   1s  :     0.23) (   1 O   2s  :    -0.83) (   2 H   1s  :    -0.16)                              
               (   3 H   1s  :    -0.16)                                                                                  
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.62936 a.u.                                                                  
               (   1 O   1p-1:    -0.35) (   1 O   1p0 :     0.49) (   2 H   1s  :    -0.44)                              
               (   3 H   1s  :     0.44)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.44172 a.u.                                                                  
               (   1 O   2s  :    -0.52) (   1 O   1p-1:     0.65) (   1 O   1p0 :     0.46)                              
               (   2 H   1s  :     0.27) (   3 H   1s  :     0.27)                                                        
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.38767 a.u.                                                                  
               (   1 O   1p+1:     1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.60306 a.u.                                                                  
               (   1 O   2s  :    -0.91) (   1 O   1p-1:    -0.58) (   1 O   1p0 :    -0.41)                              
               (   2 H   1s  :     0.81) (   3 H   1s  :     0.81)                                                        
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.76612 a.u.                                                                  
               (   1 O   1p-1:     0.58) (   1 O   1p0 :    -0.82) (   2 H   1s  :    -0.84)                              
               (   3 H   1s  :     0.84)                                                                                  
                                                                                                                          
                          Configuration Interaction Driver
                         ==================================
                                                                                                                          

          Active space definition:
          ------------------------
Number of inactive (occupied) orbitals: 0
Number of active orbitals:              7
Number of virtual orbitals:             0

    This is a CASSCF wavefunction: CAS(10,7)

          CI expansion:
          -------------
Number of determinants:      231


        ╭────────────────────────────────────╮
        │          Driver settings           │
        ╰────────────────────────────────────╯
          Max. iterations         : 40
          Initial diagonalization : 200
          Max subspace size       : 10
          Convergence thresholds:
            - Energy change       : 1e-08
            - Residual square norm: 1e-08
          Olsen step
                                                                                                                          
                                                                                                                          
        CI Iterations
        -------------
                                                                                                                          
     Iter. | Average Energy | E. Change | Grad. Norm |   Time
     ----------------------------------------------------------
        1     -75.007093354     0.0e+00      1.2e-03   0:00:00
        2     -75.007120740    -2.7e-05      6.0e-07   0:00:00
        3     -75.007120762    -2.2e-08      2.5e-10   0:00:00
        4     -75.007120762    -7.9e-12      1.6e-13   0:00:00
                                                                                                                          
** Convergence reached in 4 iterations
                                                                                                                          
        Final results
        -------------
                                                                                                                          
                                                                                                                          
* State 1
- Energy: -75.0071207624556
- S^2   : -0.00  (multiplicity = 1.0 )
- Natural orbitals
2.00000 1.99798 1.97542 1.97810 1.99828 0.02562 0.02459
* Info * Reading basis set from file: /home/thomas/miniconda3/envs/echem/lib/python3.10/site-packages/veloxchem/basis/STO-3G
                                                                                                                          
                                              Molecular Basis (Atomic Basis)                                              
                                             ================================                                             
                                                                                                                          
                               Basis: STO-3G                                                                              
                                                                                                                          
                               Atom Contracted GTOs           Primitive GTOs                                              
                                                                                                                          
                                O   (2S,1P)                   (6S,3P)                                                     
                                H   (1S)                      (3S)                                                        
                                                                                                                          
                               Contracted Basis Functions : 7                                                             
                               Primitive Basis Functions  : 21                                                            
                                                                                                                          
                                                                                                                          
                                            Self Consistent Field Driver Setup                                            
                                           ====================================                                           
                                                                                                                          
                   Wave Function Model             : Spin-Restricted Hartree-Fock                                         
                   Initial Guess Model             : Superposition of Atomic Densities                                    
                   Convergence Accelerator         : Two Level Direct Inversion of Iterative Subspace                     
                   Max. Number of Iterations       : 200                                                                  
                   Max. Number of Error Vectors    : 10                                                                   
                   Convergence Threshold           : 1.0e-06                                                              
                   ERI Screening Scheme            : Cauchy Schwarz + Density                                             
                   ERI Screening Mode              : Dynamic                                                              
                   ERI Screening Threshold         : 1.0e-12                                                              
                   Linear Dependence Threshold     : 1.0e-06                                                              
                                                                                                                          
* Info * Nuclear repulsion energy: 8.6203186612 a.u.                                                                      
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.00 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -74.947250973879 a.u. Time: 0.02 sec.                                  
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1       -74.947250981138    0.0000000000      0.00006046      0.00001095      0.00000000                
                  2       -74.947250982569   -0.0000000014      0.00001394      0.00000251      0.00006130                
                  3       -74.947250982654   -0.0000000001      0.00000159      0.00000036      0.00001805                
                  4       -74.947250982655   -0.0000000000      0.00000011      0.00000002      0.00000116                
                                                                                                                          
               *** SCF converged in 4 iterations. Time: 0.04 sec.                                                         
                                                                                                                          
               Spin-Restricted Hartree-Fock:                                                                              
               -----------------------------                                                                              
               Total Energy                       :      -74.9472509827 a.u.                                              
               Electronic Energy                  :      -83.5675696438 a.u.                                              
               Nuclear Repulsion Energy           :        8.6203186612 a.u.                                              
               ------------------------------------                                                                       
               Gradient Norm                      :        0.0000001106 a.u.                                              
                                                                                                                          
                                                                                                                          
               Ground State Information                                                                                   
               ------------------------                                                                                   
               Charge of Molecule            :  0.0                                                                       
               Multiplicity (2S+1)           :  1.0                                                                       
               Magnetic Quantum Number (M_S) :  0.0                                                                       
                                                                                                                          
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.24331 a.u.                                                                  
               (   1 O   1s  :     0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.23684 a.u.                                                                  
               (   1 O   1s  :     0.24) (   1 O   2s  :    -0.85) (   2 H   1s  :    -0.18)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.59041 a.u.                                                                  
               (   1 O   1p-1:    -0.41) (   1 O   1p0 :     0.44) (   2 H   1s  :    -0.45)                              
               (   3 H   1s  :     0.43)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.43151 a.u.                                                                  
               (   1 O   2s  :    -0.49) (   1 O   1p-1:     0.60) (   1 O   1p0 :     0.49)                              
               (   2 H   1s  :     0.24) (   3 H   1s  :     0.35)                                                        
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.38490 a.u.                                                                  
               (   1 O   1p+1:    -1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.50463 a.u.                                                                  
               (   1 O   2s  :    -0.69) (   1 O   1p-1:    -0.34) (   1 O   1p0 :    -0.66)                              
               (   2 H   1s  :     0.44) (   3 H   1s  :     0.94)                                                        
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.71372 a.u.                                                                  
               (   1 O   2s  :     0.41) (   1 O   1p-1:     0.76) (   1 O   1p0 :    -0.58)                              
               (   2 H   1s  :    -1.08) (   3 H   1s  :     0.41)                                                        
                                                                                                                          
                          Configuration Interaction Driver
                         ==================================
                                                                                                                          

          Active space definition:
          ------------------------
Number of inactive (occupied) orbitals: 0
Number of active orbitals:              7
Number of virtual orbitals:             0

    This is a CASSCF wavefunction: CAS(10,7)

          CI expansion:
          -------------
Number of determinants:      231


        ╭────────────────────────────────────╮
        │          Driver settings           │
        ╰────────────────────────────────────╯
          Max. iterations         : 40
          Initial diagonalization : 200
          Max subspace size       : 10
          Convergence thresholds:
            - Energy change       : 1e-08
            - Residual square norm: 1e-08
          Olsen step
                                                                                                                          
                                                                                                                          
        CI Iterations
        -------------
                                                                                                                          
     Iter. | Average Energy | E. Change | Grad. Norm |   Time
     ----------------------------------------------------------
        1     -75.005979386     0.0e+00      9.9e-04   0:00:00
        2     -75.006002050    -2.3e-05      4.8e-07   0:00:00
        3     -75.006002068    -1.8e-08      1.9e-10   0:00:00
        4     -75.006002068    -6.1e-12      1.3e-13   0:00:00
                                                                                                                          
** Convergence reached in 4 iterations
                                                                                                                          
        Final results
        -------------
                                                                                                                          
                                                                                                                          
* State 1
- Energy: -75.00600206764967
- S^2   : -0.00  (multiplicity = 1.0 )
- Natural orbitals
2.00000 1.99780 1.97589 1.95606 1.99819 0.04613 0.02594
* Info * Reading basis set from file: /home/thomas/miniconda3/envs/echem/lib/python3.10/site-packages/veloxchem/basis/STO-3G
                                                                                                                          
                                              Molecular Basis (Atomic Basis)                                              
                                             ================================                                             
                                                                                                                          
                               Basis: STO-3G                                                                              
                                                                                                                          
                               Atom Contracted GTOs           Primitive GTOs                                              
                                                                                                                          
                                O   (2S,1P)                   (6S,3P)                                                     
                                H   (1S)                      (3S)                                                        
                                                                                                                          
                               Contracted Basis Functions : 7                                                             
                               Primitive Basis Functions  : 21                                                            
                                                                                                                          
                                                                                                                          
                                            Self Consistent Field Driver Setup                                            
                                           ====================================                                           
                                                                                                                          
                   Wave Function Model             : Spin-Restricted Hartree-Fock                                         
                   Initial Guess Model             : Superposition of Atomic Densities                                    
                   Convergence Accelerator         : Two Level Direct Inversion of Iterative Subspace                     
                   Max. Number of Iterations       : 200                                                                  
                   Max. Number of Error Vectors    : 10                                                                   
                   Convergence Threshold           : 1.0e-06                                                              
                   ERI Screening Scheme            : Cauchy Schwarz + Density                                             
                   ERI Screening Mode              : Dynamic                                                              
                   ERI Screening Threshold         : 1.0e-12                                                              
                   Linear Dependence Threshold     : 1.0e-06                                                              
                                                                                                                          
* Info * Nuclear repulsion energy: 7.9988271207 a.u.                                                                      
                                                                                                                          
* Info * Overlap matrix computed in 0.01 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.01 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -74.890314714542 a.u. Time: 0.05 sec.                                  
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1       -74.890314747186    0.0000000000      0.00014197      0.00002435      0.00000000                
                  2       -74.890314758258   -0.0000000111      0.00001785      0.00000501      0.00020530                
                  3       -74.890314758311   -0.0000000001      0.00000391      0.00000087      0.00000745                
                  4       -74.890314758316   -0.0000000000      0.00000027      0.00000006      0.00000328                
                                                                                                                          
               *** SCF converged in 4 iterations. Time: 0.02 sec.                                                         
                                                                                                                          
               Spin-Restricted Hartree-Fock:                                                                              
               -----------------------------                                                                              
               Total Energy                       :      -74.8903147583 a.u.                                              
               Electronic Energy                  :      -82.8891418791 a.u.                                              
               Nuclear Repulsion Energy           :        7.9988271207 a.u.                                              
               ------------------------------------                                                                       
               Gradient Norm                      :        0.0000002694 a.u.                                              
                                                                                                                          
                                                                                                                          
               Ground State Information                                                                                   
               ------------------------                                                                                   
               Charge of Molecule            :  0.0                                                                       
               Multiplicity (2S+1)           :  1.0                                                                       
               Magnetic Quantum Number (M_S) :  0.0                                                                       
                                                                                                                          
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.25675 a.u.                                                                  
               (   1 O   1s  :    -0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.21900 a.u.                                                                  
               (   1 O   1s  :    -0.24) (   1 O   2s  :     0.87) (   2 H   1s  :     0.20)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.55250 a.u.                                                                  
               (   1 O   2s  :    -0.30) (   1 O   1p-1:     0.52) (   1 O   1p0 :    -0.34)                              
               (   2 H   1s  :     0.48) (   3 H   1s  :    -0.36)                                                        
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.40888 a.u.                                                                  
               (   1 O   2s  :     0.40) (   1 O   1p-1:    -0.50) (   1 O   1p0 :    -0.56)                              
               (   2 H   1s  :    -0.17) (   3 H   1s  :    -0.48)                                                        
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.38682 a.u.                                                                  
               (   1 O   1p+1:    -1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.37290 a.u.                                                                  
               (   1 O   2s  :    -0.47) (   1 O   1p-1:    -0.22) (   1 O   1p0 :    -0.71)                              
               (   2 H   1s  :     0.24) (   3 H   1s  :     0.88)                                                        
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.69116 a.u.                                                                  
               (   1 O   2s  :    -0.56) (   1 O   1p-1:    -0.81) (   1 O   1p0 :     0.43)                              
               (   2 H   1s  :     1.14) (   3 H   1s  :    -0.21)                                                        
                                                                                                                          
                          Configuration Interaction Driver
                         ==================================
                                                                                                                          

          Active space definition:
          ------------------------
Number of inactive (occupied) orbitals: 0
Number of active orbitals:              7
Number of virtual orbitals:             0

    This is a CASSCF wavefunction: CAS(10,7)

          CI expansion:
          -------------
Number of determinants:      231


        ╭────────────────────────────────────╮
        │          Driver settings           │
        ╰────────────────────────────────────╯
          Max. iterations         : 40
          Initial diagonalization : 200
          Max subspace size       : 10
          Convergence thresholds:
            - Energy change       : 1e-08
            - Residual square norm: 1e-08
          Olsen step
                                                                                                                          
                                                                                                                          
        CI Iterations
        -------------
                                                                                                                          
     Iter. | Average Energy | E. Change | Grad. Norm |   Time
     ----------------------------------------------------------
        1     -74.969486839     0.0e+00      8.0e-04   0:00:00
        2     -74.969505186    -1.8e-05      3.7e-07   0:00:00
        3     -74.969505200    -1.4e-08      1.4e-10   0:00:00
        4     -74.969505200    -4.8e-12      6.7e-14   0:00:00
                                                                                                                          
** Convergence reached in 4 iterations
                                                                                                                          
        Final results
        -------------
                                                                                                                          
                                                                                                                          
* State 1
- Energy: -74.96950520004204
- S^2   : -0.00  (multiplicity = 1.0 )
- Natural orbitals
2.00000 1.99772 1.97487 1.90309 1.99823 0.09924 0.02685
* Info * Reading basis set from file: /home/thomas/miniconda3/envs/echem/lib/python3.10/site-packages/veloxchem/basis/STO-3G
                                                                                                                          
                                              Molecular Basis (Atomic Basis)                                              
                                             ================================                                             
                                                                                                                          
                               Basis: STO-3G                                                                              
                                                                                                                          
                               Atom Contracted GTOs           Primitive GTOs                                              
                                                                                                                          
                                O   (2S,1P)                   (6S,3P)                                                     
                                H   (1S)                      (3S)                                                        
                                                                                                                          
                               Contracted Basis Functions : 7                                                             
                               Primitive Basis Functions  : 21                                                            
                                                                                                                          
                                                                                                                          
                                            Self Consistent Field Driver Setup                                            
                                           ====================================                                           
                                                                                                                          
                   Wave Function Model             : Spin-Restricted Hartree-Fock                                         
                   Initial Guess Model             : Superposition of Atomic Densities                                    
                   Convergence Accelerator         : Two Level Direct Inversion of Iterative Subspace                     
                   Max. Number of Iterations       : 200                                                                  
                   Max. Number of Error Vectors    : 10                                                                   
                   Convergence Threshold           : 1.0e-06                                                              
                   ERI Screening Scheme            : Cauchy Schwarz + Density                                             
                   ERI Screening Mode              : Dynamic                                                              
                   ERI Screening Threshold         : 1.0e-12                                                              
                   Linear Dependence Threshold     : 1.0e-06                                                              
                                                                                                                          
* Info * Nuclear repulsion energy: 7.5395732848 a.u.                                                                      
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.00 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -74.820748583254 a.u. Time: 0.02 sec.                                  
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1       -74.820748697856    0.0000000000      0.00026411      0.00004348      0.00000000                
                  2       -74.820748745254   -0.0000000474      0.00008006      0.00002170      0.00039160                
                  3       -74.820748747305   -0.0000000021      0.00000755      0.00000219      0.00006846                
                  4       -74.820748747316   -0.0000000000      0.00000035      0.00000008      0.00000419                
                                                                                                                          
               *** SCF converged in 4 iterations. Time: 0.03 sec.                                                         
                                                                                                                          
               Spin-Restricted Hartree-Fock:                                                                              
               -----------------------------                                                                              
               Total Energy                       :      -74.8207487473 a.u.                                              
               Electronic Energy                  :      -82.3603220321 a.u.                                              
               Nuclear Repulsion Energy           :        7.5395732848 a.u.                                              
               ------------------------------------                                                                       
               Gradient Norm                      :        0.0000003470 a.u.                                              
                                                                                                                          
                                                                                                                          
               Ground State Information                                                                                   
               ------------------------                                                                                   
               Charge of Molecule            :  0.0                                                                       
               Multiplicity (2S+1)           :  1.0                                                                       
               Magnetic Quantum Number (M_S) :  0.0                                                                       
                                                                                                                          
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.26675 a.u.                                                                  
               (   1 O   1s  :     0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.21338 a.u.                                                                  
               (   1 O   1s  :    -0.24) (   1 O   2s  :     0.88) (   2 H   1s  :     0.20)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.53488 a.u.                                                                  
               (   1 O   2s  :    -0.42) (   1 O   1p-1:     0.60) (   1 O   1p0 :    -0.25)                              
               (   2 H   1s  :     0.50) (   3 H   1s  :    -0.25)                                                        
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.39126 a.u.                                                                  
               (   1 O   1p+1:    -1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.37376 a.u.                                                                  
               (   1 O   2s  :    -0.28) (   1 O   1p-1:     0.38) (   1 O   1p0 :     0.61)                              
               (   3 H   1s  :     0.58)                                                                                  
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.27265 a.u.                                                                  
               (   1 O   2s  :    -0.33) (   1 O   1p-1:    -0.19) (   1 O   1p0 :    -0.71)                              
               (   2 H   1s  :     0.16) (   3 H   1s  :     0.82)                                                        
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.67914 a.u.                                                                  
               (   1 O   2s  :     0.60) (   1 O   1p-1:     0.82) (   1 O   1p0 :    -0.37)                              
               (   2 H   1s  :    -1.15)                                                                                  
                                                                                                                          
                          Configuration Interaction Driver
                         ==================================
                                                                                                                          

          Active space definition:
          ------------------------
Number of inactive (occupied) orbitals: 0
Number of active orbitals:              7
Number of virtual orbitals:             0

    This is a CASSCF wavefunction: CAS(10,7)

          CI expansion:
          -------------
Number of determinants:      231


        ╭────────────────────────────────────╮
        │          Driver settings           │
        ╰────────────────────────────────────╯
          Max. iterations         : 40
          Initial diagonalization : 200
          Max subspace size       : 10
          Convergence thresholds:
            - Energy change       : 1e-08
            - Residual square norm: 1e-08
          Olsen step
                                                                                                                          
                                                                                                                          
        CI Iterations
        -------------
                                                                                                                          
     Iter. | Average Energy | E. Change | Grad. Norm |   Time
     ----------------------------------------------------------
        1     -74.928103784     0.0e+00      6.9e-04   0:00:00
        2     -74.928119616    -1.6e-05      2.9e-07   0:00:00
        3     -74.928119627    -1.1e-08      1.0e-10   0:00:00
        4     -74.928119627    -3.3e-12      5.1e-14   0:00:00
                                                                                                                          
** Convergence reached in 4 iterations
                                                                                                                          
        Final results
        -------------
                                                                                                                          
                                                                                                                          
* State 1
- Energy: -74.92811962715236
- S^2   : -0.00  (multiplicity = 1.0 )
- Natural orbitals
2.00000 1.99785 1.97435 1.99845 1.80815 0.19381 0.02739
* Info * Reading basis set from file: /home/thomas/miniconda3/envs/echem/lib/python3.10/site-packages/veloxchem/basis/STO-3G
                                                                                                                          
                                              Molecular Basis (Atomic Basis)                                              
                                             ================================                                             
                                                                                                                          
                               Basis: STO-3G                                                                              
                                                                                                                          
                               Atom Contracted GTOs           Primitive GTOs                                              
                                                                                                                          
                                O   (2S,1P)                   (6S,3P)                                                     
                                H   (1S)                      (3S)                                                        
                                                                                                                          
                               Contracted Basis Functions : 7                                                             
                               Primitive Basis Functions  : 21                                                            
                                                                                                                          
                                                                                                                          
                                            Self Consistent Field Driver Setup                                            
                                           ====================================                                           
                                                                                                                          
                   Wave Function Model             : Spin-Restricted Hartree-Fock                                         
                   Initial Guess Model             : Superposition of Atomic Densities                                    
                   Convergence Accelerator         : Two Level Direct Inversion of Iterative Subspace                     
                   Max. Number of Iterations       : 200                                                                  
                   Max. Number of Error Vectors    : 10                                                                   
                   Convergence Threshold           : 1.0e-06                                                              
                   ERI Screening Scheme            : Cauchy Schwarz + Density                                             
                   ERI Screening Mode              : Dynamic                                                              
                   ERI Screening Threshold         : 1.0e-12                                                              
                   Linear Dependence Threshold     : 1.0e-06                                                              
                                                                                                                          
* Info * Nuclear repulsion energy: 7.1860927234 a.u.                                                                      
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.00 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -74.752738771110 a.u. Time: 0.02 sec.                                  
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1       -74.752739005792    0.0000000000      0.00039094      0.00006232      0.00000000                
                  2       -74.752739106095   -0.0000001003      0.00026997      0.00005995      0.00057506                
                  3       -74.752739127892   -0.0000000218      0.00000716      0.00000145      0.00021464                
                  4       -74.752739127905   -0.0000000000      0.00000087      0.00000015      0.00000558                
                                                                                                                          
               *** SCF converged in 4 iterations. Time: 0.03 sec.                                                         
                                                                                                                          
               Spin-Restricted Hartree-Fock:                                                                              
               -----------------------------                                                                              
               Total Energy                       :      -74.7527391279 a.u.                                              
               Electronic Energy                  :      -81.9388318513 a.u.                                              
               Nuclear Repulsion Energy           :        7.1860927234 a.u.                                              
               ------------------------------------                                                                       
               Gradient Norm                      :        0.0000008685 a.u.                                              
                                                                                                                          
                                                                                                                          
               Ground State Information                                                                                   
               ------------------------                                                                                   
               Charge of Molecule            :  0.0                                                                       
               Multiplicity (2S+1)           :  1.0                                                                       
               Magnetic Quantum Number (M_S) :  0.0                                                                       
                                                                                                                          
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.27266 a.u.                                                                  
               (   1 O   1s  :    -0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.21267 a.u.                                                                  
               (   1 O   1s  :    -0.24) (   1 O   2s  :     0.88) (   2 H   1s  :     0.21)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.52948 a.u.                                                                  
               (   1 O   2s  :    -0.47) (   1 O   1p-1:     0.64) (   1 O   1p0 :    -0.20)                              
               (   2 H   1s  :     0.50) (   3 H   1s  :    -0.17)                                                        
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.39571 a.u.                                                                  
               (   1 O   1p+1:    -1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.33381 a.u.                                                                  
               (   1 O   2s  :     0.18) (   1 O   1p-1:    -0.31) (   1 O   1p0 :    -0.63)                              
               (   3 H   1s  :    -0.63)                                                                                  
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.19876 a.u.                                                                  
               (   1 O   2s  :    -0.24) (   1 O   1p-1:    -0.19) (   1 O   1p0 :    -0.71)                              
               (   3 H   1s  :     0.78)                                                                                  
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.67104 a.u.                                                                  
               (   1 O   2s  :     0.62) (   1 O   1p-1:     0.82) (   1 O   1p0 :    -0.34)                              
               (   2 H   1s  :    -1.15)                                                                                  
                                                                                                                          
                          Configuration Interaction Driver
                         ==================================
                                                                                                                          

          Active space definition:
          ------------------------
Number of inactive (occupied) orbitals: 0
Number of active orbitals:              7
Number of virtual orbitals:             0

    This is a CASSCF wavefunction: CAS(10,7)

          CI expansion:
          -------------
Number of determinants:      231


        ╭────────────────────────────────────╮
        │          Driver settings           │
        ╰────────────────────────────────────╯
          Max. iterations         : 40
          Initial diagonalization : 200
          Max subspace size       : 10
          Convergence thresholds:
            - Energy change       : 1e-08
            - Residual square norm: 1e-08
          Olsen step
                                                                                                                          
                                                                                                                          
        CI Iterations
        -------------
                                                                                                                          
     Iter. | Average Energy | E. Change | Grad. Norm |   Time
     ----------------------------------------------------------
        1     -74.895409655     0.0e+00      6.3e-04   0:00:00
        2     -74.895424047    -1.4e-05      2.2e-07   0:00:00
        3     -74.895424056    -9.5e-09      6.9e-11   0:00:00
                                                                                                                          
** Convergence reached in 3 iterations
                                                                                                                          
        Final results
        -------------
                                                                                                                          
                                                                                                                          
* State 1
- Energy: -74.89542405645628
- S^2   : -0.00  (multiplicity = 1.0 )
- Natural orbitals
2.00000 1.99809 1.97422 1.99874 1.67075 0.33060 0.02759
* Info * Reading basis set from file: /home/thomas/miniconda3/envs/echem/lib/python3.10/site-packages/veloxchem/basis/STO-3G
                                                                                                                          
                                              Molecular Basis (Atomic Basis)                                              
                                             ================================                                             
                                                                                                                          
                               Basis: STO-3G                                                                              
                                                                                                                          
                               Atom Contracted GTOs           Primitive GTOs                                              
                                                                                                                          
                                O   (2S,1P)                   (6S,3P)                                                     
                                H   (1S)                      (3S)                                                        
                                                                                                                          
                               Contracted Basis Functions : 7                                                             
                               Primitive Basis Functions  : 21                                                            
                                                                                                                          
                                                                                                                          
                                            Self Consistent Field Driver Setup                                            
                                           ====================================                                           
                                                                                                                          
                   Wave Function Model             : Spin-Restricted Hartree-Fock                                         
                   Initial Guess Model             : Superposition of Atomic Densities                                    
                   Convergence Accelerator         : Two Level Direct Inversion of Iterative Subspace                     
                   Max. Number of Iterations       : 200                                                                  
                   Max. Number of Error Vectors    : 10                                                                   
                   Convergence Threshold           : 1.0e-06                                                              
                   ERI Screening Scheme            : Cauchy Schwarz + Density                                             
                   ERI Screening Mode              : Dynamic                                                              
                   ERI Screening Threshold         : 1.0e-12                                                              
                   Linear Dependence Threshold     : 1.0e-06                                                              
                                                                                                                          
* Info * Nuclear repulsion energy: 6.7857964358 a.u.                                                                      
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.00 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -74.665585583090 a.u. Time: 0.02 sec.                                  
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1       -74.665585646980    0.0000000000      0.00020258      0.00003503      0.00000000                
                  2       -74.665585685136   -0.0000000382      0.00008519      0.00001498      0.00041646                
                  3       -74.665585686714   -0.0000000016      0.00002712      0.00000402      0.00003430                
                  4       -74.665585686970   -0.0000000003      0.00000166      0.00000040      0.00002448                
                  5       -74.665585686971   -0.0000000000      0.00000025      0.00000005      0.00000169                
                                                                                                                          
               *** SCF converged in 5 iterations. Time: 0.02 sec.                                                         
                                                                                                                          
               Spin-Restricted Hartree-Fock:                                                                              
               -----------------------------                                                                              
               Total Energy                       :      -74.6655856870 a.u.                                              
               Electronic Energy                  :      -81.4513821228 a.u.                                              
               Nuclear Repulsion Energy           :        6.7857964358 a.u.                                              
               ------------------------------------                                                                       
               Gradient Norm                      :        0.0000002543 a.u.                                              
                                                                                                                          
                                                                                                                          
               Ground State Information                                                                                   
               ------------------------                                                                                   
               Charge of Molecule            :  0.0                                                                       
               Multiplicity (2S+1)           :  1.0                                                                       
               Magnetic Quantum Number (M_S) :  0.0                                                                       
                                                                                                                          
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.27543 a.u.                                                                  
               (   1 O   1s  :     0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.21368 a.u.                                                                  
               (   1 O   1s  :     0.24) (   1 O   2s  :    -0.89) (   2 H   1s  :    -0.21)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.52865 a.u.                                                                  
               (   1 O   2s  :    -0.50) (   1 O   1p-1:     0.65) (   1 O   1p0 :    -0.19)                              
               (   2 H   1s  :     0.50)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.40015 a.u.                                                                  
               (   1 O   1p+1:     1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.27895 a.u.                                                                  
               (   1 O   1p-1:    -0.26) (   1 O   1p0 :    -0.64) (   3 H   1s  :    -0.67)                              
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.12283 a.u.                                                                  
               (   1 O   1p-1:    -0.20) (   1 O   1p0 :    -0.70) (   3 H   1s  :     0.74)                              
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.66396 a.u.                                                                  
               (   1 O   2s  :     0.63) (   1 O   1p-1:     0.83) (   1 O   1p0 :    -0.31)                              
               (   2 H   1s  :    -1.16)                                                                                  
                                                                                                                          
                          Configuration Interaction Driver
                         ==================================
                                                                                                                          

          Active space definition:
          ------------------------
Number of inactive (occupied) orbitals: 0
Number of active orbitals:              7
Number of virtual orbitals:             0

    This is a CASSCF wavefunction: CAS(10,7)

          CI expansion:
          -------------
Number of determinants:      231


        ╭────────────────────────────────────╮
        │          Driver settings           │
        ╰────────────────────────────────────╯
          Max. iterations         : 40
          Initial diagonalization : 200
          Max subspace size       : 10
          Convergence thresholds:
            - Energy change       : 1e-08
            - Residual square norm: 1e-08
          Olsen step
                                                                                                                          
                                                                                                                          
        CI Iterations
        -------------
                                                                                                                          
     Iter. | Average Energy | E. Change | Grad. Norm |   Time
     ----------------------------------------------------------
        1     -74.867057015     0.0e+00      5.9e-04   0:00:00
        2     -74.867070416    -1.3e-05      1.6e-07   0:00:00
        3     -74.867070424    -7.8e-09      3.3e-11   0:00:00
                                                                                                                          
** Convergence reached in 3 iterations
                                                                                                                          
        Final results
        -------------
                                                                                                                          
                                                                                                                          
* State 1
- Energy: -74.86707042368252
- S^2   : -0.00  (multiplicity = 1.0 )
- Natural orbitals
2.00000 1.99843 1.97434 1.99909 1.43906 0.56151 0.02757
* Info * Reading basis set from file: /home/thomas/miniconda3/envs/echem/lib/python3.10/site-packages/veloxchem/basis/STO-3G
                                                                                                                          
                                              Molecular Basis (Atomic Basis)                                              
                                             ================================                                             
                                                                                                                          
                               Basis: STO-3G                                                                              
                                                                                                                          
                               Atom Contracted GTOs           Primitive GTOs                                              
                                                                                                                          
                                O   (2S,1P)                   (6S,3P)                                                     
                                H   (1S)                      (3S)                                                        
                                                                                                                          
                               Contracted Basis Functions : 7                                                             
                               Primitive Basis Functions  : 21                                                            
                                                                                                                          
                                                                                                                          
                                            Self Consistent Field Driver Setup                                            
                                           ====================================                                           
                                                                                                                          
                   Wave Function Model             : Spin-Restricted Hartree-Fock                                         
                   Initial Guess Model             : Superposition of Atomic Densities                                    
                   Convergence Accelerator         : Two Level Direct Inversion of Iterative Subspace                     
                   Max. Number of Iterations       : 200                                                                  
                   Max. Number of Error Vectors    : 10                                                                   
                   Convergence Threshold           : 1.0e-06                                                              
                   ERI Screening Scheme            : Cauchy Schwarz + Density                                             
                   ERI Screening Mode              : Dynamic                                                              
                   ERI Screening Threshold         : 1.0e-12                                                              
                   Linear Dependence Threshold     : 1.0e-06                                                              
                                                                                                                          
* Info * Nuclear repulsion energy: 6.3284422371 a.u.                                                                      
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.00 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -74.569858224801 a.u. Time: 0.02 sec.                                  
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1       -74.569858132117    0.0000000000      0.00521476      0.00150205      0.00000000                
                  2       -74.569865336724   -0.0000072046      0.00024001      0.00005100      0.00324201                
                  3       -74.569865350065   -0.0000000133      0.00002776      0.00000510      0.00013608                
                  4       -74.569865350828   -0.0000000008      0.00000342      0.00000063      0.00006083                
                  5       -74.569865350835   -0.0000000000      0.00000037      0.00000007      0.00000470                
                                                                                                                          
               *** SCF converged in 5 iterations. Time: 0.03 sec.                                                         
                                                                                                                          
               Spin-Restricted Hartree-Fock:                                                                              
               -----------------------------                                                                              
               Total Energy                       :      -74.5698653508 a.u.                                              
               Electronic Energy                  :      -80.8983075880 a.u.                                              
               Nuclear Repulsion Energy           :        6.3284422371 a.u.                                              
               ------------------------------------                                                                       
               Gradient Norm                      :        0.0000003666 a.u.                                              
                                                                                                                          
                                                                                                                          
               Ground State Information                                                                                   
               ------------------------                                                                                   
               Charge of Molecule            :  0.0                                                                       
               Multiplicity (2S+1)           :  1.0                                                                       
               Magnetic Quantum Number (M_S) :  0.0                                                                       
                                                                                                                          
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.27117 a.u.                                                                  
               (   1 O   1s  :    -0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.21343 a.u.                                                                  
               (   1 O   1s  :    -0.24) (   1 O   2s  :     0.89) (   2 H   1s  :     0.21)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.52855 a.u.                                                                  
               (   1 O   2s  :    -0.51) (   1 O   1p-1:     0.65) (   1 O   1p0 :    -0.20)                              
               (   2 H   1s  :     0.51)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.40147 a.u.                                                                  
               (   1 O   1p+1:    -1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.21527 a.u.                                                                  
               (   1 O   1p-1:    -0.24) (   1 O   1p0 :    -0.66) (   3 H   1s  :    -0.69)                              
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.05301 a.u.                                                                  
               (   1 O   1p-1:    -0.21) (   1 O   1p0 :    -0.68) (   3 H   1s  :     0.72)                              
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.66097 a.u.                                                                  
               (   1 O   2s  :     0.64) (   1 O   1p-1:     0.83) (   1 O   1p0 :    -0.30)                              
               (   2 H   1s  :    -1.16)                                                                                  
                                                                                                                          
                          Configuration Interaction Driver
                         ==================================
                                                                                                                          

          Active space definition:
          ------------------------
Number of inactive (occupied) orbitals: 0
Number of active orbitals:              7
Number of virtual orbitals:             0

    This is a CASSCF wavefunction: CAS(10,7)

          CI expansion:
          -------------
Number of determinants:      231


        ╭────────────────────────────────────╮
        │          Driver settings           │
        ╰────────────────────────────────────╯
          Max. iterations         : 40
          Initial diagonalization : 200
          Max subspace size       : 10
          Convergence thresholds:
            - Energy change       : 1e-08
            - Residual square norm: 1e-08
          Olsen step
                                                                                                                          
                                                                                                                          
        CI Iterations
        -------------
                                                                                                                          
     Iter. | Average Energy | E. Change | Grad. Norm |   Time
     ----------------------------------------------------------
        1     -74.852560699     0.0e+00      5.7e-04   0:00:00
        2     -74.852573680    -1.3e-05      1.3e-07   0:00:00
        3     -74.852573687    -7.0e-09      6.5e-12   0:00:00
                                                                                                                          
** Convergence reached in 3 iterations
                                                                                                                          
        Final results
        -------------
                                                                                                                          
                                                                                                                          
* State 1
- Energy: -74.85257368663193
- S^2   : 0.00  (multiplicity = 1.0 )
- Natural orbitals
2.00000 1.99865 1.97451 1.99928 1.17266 0.82743 0.02747
* Info * Reading basis set from file: /home/thomas/miniconda3/envs/echem/lib/python3.10/site-packages/veloxchem/basis/STO-3G
                                                                                                                          
                                              Molecular Basis (Atomic Basis)                                              
                                             ================================                                             
                                                                                                                          
                               Basis: STO-3G                                                                              
                                                                                                                          
                               Atom Contracted GTOs           Primitive GTOs                                              
                                                                                                                          
                                O   (2S,1P)                   (6S,3P)                                                     
                                H   (1S)                      (3S)                                                        
                                                                                                                          
                               Contracted Basis Functions : 7                                                             
                               Primitive Basis Functions  : 21                                                            
                                                                                                                          
                                                                                                                          
                                            Self Consistent Field Driver Setup                                            
                                           ====================================                                           
                                                                                                                          
                   Wave Function Model             : Spin-Restricted Hartree-Fock                                         
                   Initial Guess Model             : Superposition of Atomic Densities                                    
                   Convergence Accelerator         : Two Level Direct Inversion of Iterative Subspace                     
                   Max. Number of Iterations       : 200                                                                  
                   Max. Number of Error Vectors    : 10                                                                   
                   Convergence Threshold           : 1.0e-06                                                              
                   ERI Screening Scheme            : Cauchy Schwarz + Density                                             
                   ERI Screening Mode              : Dynamic                                                              
                   ERI Screening Threshold         : 1.0e-12                                                              
                   Linear Dependence Threshold     : 1.0e-06                                                              
                                                                                                                          
* Info * Nuclear repulsion energy: 6.0212086638 a.u.                                                                      
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.00 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -74.519848212310 a.u. Time: 0.02 sec.                                  
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1       -74.519794238781    0.0000000000      0.01475594      0.00439714      0.00000000                
                  2       -74.519853099827   -0.0000588610      0.00035523      0.00008942      0.00920391                
                  3       -74.519853129181   -0.0000000294      0.00002293      0.00000453      0.00018756                
                  4       -74.519853129689   -0.0000000005      0.00001197      0.00000241      0.00004132                
                  5       -74.519853129784   -0.0000000001      0.00000224      0.00000038      0.00001878                
                  6       -74.519853129786   -0.0000000000      0.00000067      0.00000017      0.00000313                
                                                                                                                          
               *** SCF converged in 6 iterations. Time: 0.03 sec.                                                         
                                                                                                                          
               Spin-Restricted Hartree-Fock:                                                                              
               -----------------------------                                                                              
               Total Energy                       :      -74.5198531298 a.u.                                              
               Electronic Energy                  :      -80.5410617936 a.u.                                              
               Nuclear Repulsion Energy           :        6.0212086638 a.u.                                              
               ------------------------------------                                                                       
               Gradient Norm                      :        0.0000006685 a.u.                                              
                                                                                                                          
                                                                                                                          
               Ground State Information                                                                                   
               ------------------------                                                                                   
               Charge of Molecule            :  0.0                                                                       
               Multiplicity (2S+1)           :  1.0                                                                       
               Magnetic Quantum Number (M_S) :  0.0                                                                       
                                                                                                                          
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.26576 a.u.                                                                  
               (   1 O   1s  :     0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.21181 a.u.                                                                  
               (   1 O   1s  :     0.24) (   1 O   2s  :    -0.89) (   2 H   1s  :    -0.21)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.52740 a.u.                                                                  
               (   1 O   2s  :    -0.51) (   1 O   1p-1:     0.65) (   1 O   1p0 :    -0.21)                              
               (   2 H   1s  :     0.51)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.40011 a.u.                                                                  
               (   1 O   1p+1:    -1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.17962 a.u.                                                                  
               (   1 O   1p-1:     0.24) (   1 O   1p0 :     0.67) (   3 H   1s  :     0.70)                              
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.01834 a.u.                                                                  
               (   1 O   1p-1:    -0.23) (   1 O   1p0 :    -0.67) (   3 H   1s  :     0.71)                              
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.66180 a.u.                                                                  
               (   1 O   2s  :     0.64) (   1 O   1p-1:     0.83) (   1 O   1p0 :    -0.30)                              
               (   2 H   1s  :    -1.16)                                                                                  
                                                                                                                          
                          Configuration Interaction Driver
                         ==================================
                                                                                                                          

          Active space definition:
          ------------------------
Number of inactive (occupied) orbitals: 0
Number of active orbitals:              7
Number of virtual orbitals:             0

    This is a CASSCF wavefunction: CAS(10,7)

          CI expansion:
          -------------
Number of determinants:      231


        ╭────────────────────────────────────╮
        │          Driver settings           │
        ╰────────────────────────────────────╯
          Max. iterations         : 40
          Initial diagonalization : 200
          Max subspace size       : 10
          Convergence thresholds:
            - Energy change       : 1e-08
            - Residual square norm: 1e-08
          Olsen step
                                                                                                                          
                                                                                                                          
        CI Iterations
        -------------
                                                                                                                          
     Iter. | Average Energy | E. Change | Grad. Norm |   Time
     ----------------------------------------------------------
        1     -74.850214334     0.0e+00      5.7e-04   0:00:00
        2     -74.850227256    -1.3e-05      1.3e-07   0:00:00
        3     -74.850227263    -6.9e-09      1.1e-12   0:00:00
                                                                                                                          
** Convergence reached in 3 iterations
                                                                                                                          
        Final results
        -------------
                                                                                                                          
                                                                                                                          
* State 1
- Energy: -74.85022726273016
- S^2   : -0.00  (multiplicity = 1.0 )
- Natural orbitals
2.00000 1.99869 1.97454 1.99931 1.05946 0.94055 0.02745
* Info * Reading basis set from file: /home/thomas/miniconda3/envs/echem/lib/python3.10/site-packages/veloxchem/basis/STO-3G
                                                                                                                          
                                              Molecular Basis (Atomic Basis)                                              
                                             ================================                                             
                                                                                                                          
                               Basis: STO-3G                                                                              
                                                                                                                          
                               Atom Contracted GTOs           Primitive GTOs                                              
                                                                                                                          
                                O   (2S,1P)                   (6S,3P)                                                     
                                H   (1S)                      (3S)                                                        
                                                                                                                          
                               Contracted Basis Functions : 7                                                             
                               Primitive Basis Functions  : 21                                                            
                                                                                                                          
                                                                                                                          
                                            Self Consistent Field Driver Setup                                            
                                           ====================================                                           
                                                                                                                          
                   Wave Function Model             : Spin-Restricted Hartree-Fock                                         
                   Initial Guess Model             : Superposition of Atomic Densities                                    
                   Convergence Accelerator         : Two Level Direct Inversion of Iterative Subspace                     
                   Max. Number of Iterations       : 200                                                                  
                   Max. Number of Error Vectors    : 10                                                                   
                   Convergence Threshold           : 1.0e-06                                                              
                   ERI Screening Scheme            : Cauchy Schwarz + Density                                             
                   ERI Screening Mode              : Dynamic                                                              
                   ERI Screening Threshold         : 1.0e-12                                                              
                   Linear Dependence Threshold     : 1.0e-06                                                              
                                                                                                                          
* Info * Nuclear repulsion energy: 5.8005667007 a.u.                                                                      
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.00 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -74.282387447016 a.u. Time: 0.02 sec.                                  
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1       -74.476616715525    0.0000000000      0.25060413      0.07548786      0.00000000                
                  2       -74.494222672420   -0.0176059569      0.01156202      0.00316076      0.16292731                
                  3       -74.494257841472   -0.0000351691      0.00556507      0.00154942      0.01078549                
                  4       -74.494267230499   -0.0000093890      0.00071123      0.00019671      0.00446247                
                  5       -74.494267354502   -0.0000001240      0.00003049      0.00000754      0.00040877                
                  6       -74.494267354750   -0.0000000002      0.00000159      0.00000045      0.00002114                
                  7       -74.494267354751   -0.0000000000      0.00000121      0.00000036      0.00000230                
                  8       -74.494267354751   -0.0000000000      0.00000016      0.00000005      0.00000086                
                                                                                                                          
               *** SCF converged in 8 iterations. Time: 0.05 sec.                                                         
                                                                                                                          
               Spin-Restricted Hartree-Fock:                                                                              
               -----------------------------                                                                              
               Total Energy                       :      -74.4942673548 a.u.                                              
               Electronic Energy                  :      -80.2948340555 a.u.                                              
               Nuclear Repulsion Energy           :        5.8005667007 a.u.                                              
               ------------------------------------                                                                       
               Gradient Norm                      :        0.0000001555 a.u.                                              
                                                                                                                          
                                                                                                                          
               Ground State Information                                                                                   
               ------------------------                                                                                   
               Charge of Molecule            :  0.0                                                                       
               Multiplicity (2S+1)           :  1.0                                                                       
               Magnetic Quantum Number (M_S) :  0.0                                                                       
                                                                                                                          
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.26334 a.u.                                                                  
               (   1 O   1s  :    -0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.21096 a.u.                                                                  
               (   1 O   1s  :     0.24) (   1 O   2s  :    -0.89) (   2 H   1s  :    -0.21)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.52678 a.u.                                                                  
               (   1 O   2s  :     0.51) (   1 O   1p-1:    -0.64) (   1 O   1p0 :     0.22)                              
               (   2 H   1s  :    -0.51)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.39932 a.u.                                                                  
               (   1 O   1p+1:    -1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.15978 a.u.                                                                  
               (   1 O   1p-1:     0.24) (   1 O   1p0 :     0.67) (   3 H   1s  :     0.70)                              
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:   -0.00079 a.u.                                                                  
               (   1 O   1p-1:     0.23) (   1 O   1p0 :     0.67) (   3 H   1s  :    -0.71)                              
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.66244 a.u.                                                                  
               (   1 O   2s  :     0.64) (   1 O   1p-1:     0.83) (   1 O   1p0 :    -0.30)                              
               (   2 H   1s  :    -1.16)                                                                                  
                                                                                                                          
                          Configuration Interaction Driver
                         ==================================
                                                                                                                          

          Active space definition:
          ------------------------
Number of inactive (occupied) orbitals: 0
Number of active orbitals:              7
Number of virtual orbitals:             0

    This is a CASSCF wavefunction: CAS(10,7)

          CI expansion:
          -------------
Number of determinants:      231


        ╭────────────────────────────────────╮
        │          Driver settings           │
        ╰────────────────────────────────────╯
          Max. iterations         : 40
          Initial diagonalization : 200
          Max subspace size       : 10
          Convergence thresholds:
            - Energy change       : 1e-08
            - Residual square norm: 1e-08
          Olsen step
                                                                                                                          
                                                                                                                          
        CI Iterations
        -------------
                                                                                                                          
     Iter. | Average Energy | E. Change | Grad. Norm |   Time
     ----------------------------------------------------------
        1     -74.849901791     0.0e+00      5.7e-04   0:00:00
        2     -74.849914706    -1.3e-05      1.3e-07   0:00:00
        3     -74.849914713    -6.8e-09      2.3e-13   0:00:00
                                                                                                                          
** Convergence reached in 3 iterations
                                                                                                                          
        Final results
        -------------
                                                                                                                          
                                                                                                                          
* State 1
- Energy: -74.84991471271724
- S^2   : -0.00  (multiplicity = 1.0 )
- Natural orbitals
2.00000 1.99869 1.97454 1.99931 1.01828 0.98172 0.02745
* Info * Reading basis set from file: /home/thomas/miniconda3/envs/echem/lib/python3.10/site-packages/veloxchem/basis/STO-3G
                                                                                                                          
                                              Molecular Basis (Atomic Basis)                                              
                                             ================================                                             
                                                                                                                          
                               Basis: STO-3G                                                                              
                                                                                                                          
                               Atom Contracted GTOs           Primitive GTOs                                              
                                                                                                                          
                                O   (2S,1P)                   (6S,3P)                                                     
                                H   (1S)                      (3S)                                                        
                                                                                                                          
                               Contracted Basis Functions : 7                                                             
                               Primitive Basis Functions  : 21                                                            
                                                                                                                          
                                                                                                                          
                                            Self Consistent Field Driver Setup                                            
                                           ====================================                                           
                                                                                                                          
                   Wave Function Model             : Spin-Restricted Hartree-Fock                                         
                   Initial Guess Model             : Superposition of Atomic Densities                                    
                   Convergence Accelerator         : Two Level Direct Inversion of Iterative Subspace                     
                   Max. Number of Iterations       : 200                                                                  
                   Max. Number of Error Vectors    : 10                                                                   
                   Convergence Threshold           : 1.0e-06                                                              
                   ERI Screening Scheme            : Cauchy Schwarz + Density                                             
                   ERI Screening Mode              : Dynamic                                                              
                   ERI Screening Threshold         : 1.0e-12                                                              
                   Linear Dependence Threshold     : 1.0e-06                                                              
                                                                                                                          
* Info * Nuclear repulsion energy: 5.6344241715 a.u.                                                                      
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.01 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -74.084140230928 a.u. Time: 0.03 sec.                                  
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1       -74.000503437704    0.0000000000      0.90532909      0.24131160      0.00000000                
                  2       -74.098394605837   -0.0978911681      0.59342893      0.16078738      0.18854771                
                  3       -74.127683290479   -0.0292886846      0.53156880      0.14521772      1.41709384                
                  4       -74.132164532108   -0.0044812416      0.51112112      0.13948385      0.01224419                
                  5       -74.132554495255   -0.0003899631      0.50908794      0.13886864      0.00122971                
                  6       -74.136771887301   -0.0042173920      0.48889199      0.13321685      0.01206759                
                  7       -74.120225737104    0.0165461502      0.49298083      0.13443188      1.41423531                
                  8       -74.102682049361    0.0175436877      0.63216124      0.17360742      1.41730265                
                  9       -74.044445006614    0.0582370427      0.78403569      0.21101672      1.43841747                
                 10       -73.490358802518    0.5540862041      1.55371279      0.40019645      1.57950480                
                 11       -73.954038187091   -0.4636793846      1.01876704      0.27054367      0.55911341                
                 12       -73.998169209963   -0.0441310229      0.91003159      0.24342942      1.41616308                
                 13       -73.974007937191    0.0241612728      0.97566370      0.25968020      1.41492158                
                 14       -74.090082735175   -0.1160747980      0.67628106      0.18615161      1.47238510                
                 15       -73.967426918784    0.1226558164      0.99037104      0.26345151      1.47513373                
                 16       -73.956402166566    0.0110247522      1.01368485      0.26913469      0.01851721                
                 17       -73.928217177475    0.0281849891      1.07026923      0.28349714      0.04339143                
                 18       -74.119717731781   -0.1915005543      0.56545903      0.15451365      1.47307706                
                 19       -74.116893162353    0.0028245694      0.57720396      0.15795051      0.00735946                
                 20       -74.149170271015   -0.0322771087      0.42355299      0.11489506      0.09178136                
                 21       -74.142417041656    0.0067532294      0.46034441      0.12512916      0.02187374                
                 22       -74.062608475090    0.0798085666      0.72620868      0.19569660      1.41987596                
                 23       -74.084035801362   -0.0214273263      0.65055222      0.17594704      0.04513316                
                 24       -74.126690927439   -0.0426551261      0.53577338      0.14632956      1.41982529                
                 25       -74.138931683545   -0.0122407561      0.47830501      0.13030705      0.03457797                
                 26       -73.981770757337    0.1571609262      0.94991617      0.25404727      1.44096352                
                 27       -74.004023670853   -0.0222529135      0.89630497      0.24058565      0.04402710                
                 28       -74.004688077916   -0.0006644071      0.89461252      0.24014919      0.04114186                
                 29       -74.129285469684   -0.1245973918      0.52413620      0.14306364      1.43910336                
                 30       -74.131976401905   -0.0026909322      0.51177690      0.13960293      0.00743501                
                 31       -74.132627391954   -0.0006509900      0.50876080      0.13876179      0.00366115                
                 32       -74.113280928643    0.0193464633      0.59173572      0.16207370      0.05008407                
                 33       -74.104883631848    0.0083972968      0.62381122      0.17112983      0.01968023                
                 34       -74.093981535211    0.0109020966      0.61178936      0.16586938      1.42286561                
                 35       -74.031371964809    0.0626095704      0.82184449      0.22052980      0.12701002                
                 36       -73.991560008253    0.0398119566      0.92645977      0.24786152      0.06956689                
                 37       -73.992643217866   -0.0010832096      0.92383277      0.24718332      0.00896920                
                 38       -74.009761174611   -0.0171179567      0.88082063      0.23602097      0.09547147                
                 39       -74.032882473033   -0.0231212984      0.81775074      0.21963928      0.08494406                
                 40       -74.002934264636    0.0299482084      0.89811743      0.24038989      0.06435658                
                 41       -74.100892989238   -0.0979587246      0.63853952      0.17536396      1.45416252                
                 42       -74.016779684420    0.0841133048      0.88027888      0.24506185      0.15693651                
                 43       -73.983707229148    0.0330724553      0.95298515      0.26663468      0.05168392                
                 44       -74.081375172662   -0.0976679435      0.70469358      0.19423641      0.16730567                
                 45       -74.101758830796   -0.0203836581      0.63510034      0.17421567      0.04281917                
                 46       -74.129659819332   -0.0279009885      0.52226895      0.14230080      0.06852461                
                 47       -74.132801973432   -0.0031421541      0.50779909      0.13821729      0.00902175                
                 48       -74.138448680999   -0.0056467076      0.48045572      0.13057905      0.01666141                
                 49       -74.137974922250    0.0004737587      0.48291168      0.13135738      0.00639042                
                 50       -74.041281451295    0.0966934710      0.79306743      0.21294485      1.42571438                
                 51       -74.039005059419    0.0022763919      0.79976596      0.21463321      0.00427383                
                 52       -74.042955729896   -0.0039506705      0.78811312      0.21173645      0.01304432                
                 53       -74.128595738101   -0.0856400082      0.52722314      0.14386421      1.42880889                
                 54       -73.944467085599    0.1841286525      1.03830807      0.27577158      1.46044861                
                 55       -73.947662369286   -0.0031952837      1.03174836      0.27411642      0.01965532                
                 56       -74.089031342950   -0.1413689737      0.67955309      0.18698506      1.48398156                
                 57       -74.085767768054    0.0032635749      0.69034126      0.19006508      0.00688865                
                 58       -74.107765732471   -0.0219979644      0.61298837      0.16805190      0.04796835                
                 59       -74.072375527679    0.0353902048      0.73219937      0.20193200      0.07582981                
                 60       -74.099184114687   -0.0268085870      0.64448971      0.17695284      0.05701331                
                 61       -74.079502270059    0.0196818446      0.66750617      0.18045512      1.42854132                
                 62       -74.116567140021   -0.0370648700      0.57883756      0.15845204      1.42339442                
                 63       -74.121285969559   -0.0047188295      0.49379979      0.13405074      1.41493491                
                 64       -74.104593651884    0.0166923177      0.56930483      0.15436053      0.05425574                
                 65       -74.166006066940   -0.0614124151      0.55918140      0.13119742      1.39473683                
                 66       -74.100733291895    0.0652727750      0.58381953      0.15848962      1.39847205                
                 67       -74.037379394502    0.0633538974      0.83654144      0.23150768      1.43953151                
                 68       -73.975200643805    0.0621787507      0.97411264      0.27241504      0.09809847                
                 69       -74.035329409586   -0.0601287658      0.84240858      0.23319876      0.09463078                
                 70       -74.057456739678   -0.0221273301      0.74528861      0.20029577      1.45988507                
                 71       -74.344556881060   -0.2871001414      0.57684791      0.11990597      0.65570721                
                 72       -74.188686700304    0.1558701808      0.58300156      0.12589970      1.11420949                
                 73       -74.112969541707    0.0757171586      0.61349652      0.16593540      0.22518711                
                 74       -74.145415202536   -0.0324456608      0.53060538      0.13594215      0.08708429                
                 75       -74.212713640793   -0.0672984383      0.62774494      0.12005550      1.31937490                
                 76       -74.383817205984   -0.1711035652      0.51946052      0.11078758      0.34998100                
                 77       -74.260493240633    0.1233239654      0.66534217      0.12632729      0.23993881                
                 78       -74.254502908134    0.0059903325      0.66827244      0.12569830      0.01111916                
                 79       -74.265914279022   -0.0114113709      0.66645608      0.12713313      0.02286948                
                 80       -74.402585031386   -0.1366707524      0.48286126      0.10262365      0.27389705                
                 81       -74.426780963760   -0.0241959324      0.40696474      0.08786142      0.06122342                
                 82       -74.364693928618    0.0620870351      0.56055718      0.11744031      0.14654207                
                 83       -74.449927444737   -0.0852335161      0.31726981      0.06653821      0.59390700                
                 84       -74.457239001177   -0.0073115564      0.26912345      0.05791594      0.02809995                
                 85       -74.465228554832   -0.0079895537      0.21399775      0.04584108      0.03836918                
                 86       -74.460510098025    0.0047184568      0.24927494      0.05336201      0.02465453                
                 87       -74.469040435848   -0.0085303378      0.17898998      0.03850376      0.04511285                
                 88       -74.473061531776   -0.0040210959      0.13209535      0.02850350      0.02919925                
                 89       -74.474752756194   -0.0016912244      0.10592959      0.02291100      0.01606809                
                 90       -74.475559918726   -0.0008071625      0.09067588      0.01964765      0.00941834                
                 91       -74.476101682166   -0.0005417634      0.07874184      0.01709447      0.00730927                
                 92       -74.476950867569   -0.0008491854      0.05486746      0.01199067      0.01455132                
                 93       -74.477707056390   -0.0007561888      0.01335723      0.00310595      0.02494817                
                 94       -74.477716690369   -0.0000096340      0.01206671      0.00281223      0.00091285                
                 95       -74.477722787671   -0.0000060973      0.00864214      0.00210252      0.00734228                
                 96       -74.477749230039   -0.0000264424      0.00393031      0.00104286      0.00693194                
                 97       -74.477752772737   -0.0000035427      0.00219849      0.00058213      0.00135590                
                 98       -74.477753892340   -0.0000011196      0.00181159      0.00043504      0.00061632                
                 99       -74.303363116209    0.1743907761      0.60375876      0.10954907      0.79063306                
                100       -74.290209570143    0.0131535461      0.61411456      0.10944467      0.02562695                
                101       -74.276354872125    0.0138546980      0.62520912      0.10908904      0.02574697                
                102       -74.290115557441   -0.0137606853      0.61420583      0.10909198      0.02618058                
                103       -74.311648023494   -0.0215324661      0.59283260      0.11023255      0.05746417                
                104       -74.314980750823   -0.0033327273      0.58813456      0.11058609      0.01617975                
                105       -74.330278928044   -0.0152981772      0.57140605      0.10927536      0.02993332                
                106       -74.477743874093   -0.1474649460      0.00720750      0.00192287      0.73359242                
                107       -74.477754465291   -0.0000105912      0.00595914      0.00159296      0.00316010                
                108       -74.477760648210   -0.0000061829      0.00583577      0.00153041      0.00312272                
                109       -74.477766334687   -0.0000056865      0.00643432      0.00162830      0.00420581                
                110       -74.360086817680    0.1176795170      0.53638625      0.10211380      0.73545784                
                111       -74.350863317972    0.0092234997      0.55126250      0.10376173      0.02007548                
                112       -74.347554711570    0.0033086064      0.55619510      0.10434223      0.00673678                
                113       -74.358901319648   -0.0113466081      0.53870994      0.10184726      0.02352241                
                114       -74.355343250125    0.0035580695      0.54289766      0.10376062      0.02785182                
                115       -74.352138750667    0.0032044995      0.54818098      0.10411051      0.00972151                
                116       -74.363131036662   -0.0109922860      0.53076763      0.10166064      0.02276390                
                117       -74.477768880086   -0.1146378434      0.00700059      0.00174481      0.72978914                
                118       -74.477768935669   -0.0000000556      0.00836266      0.00203541      0.00322738                
                119       -74.477772027547   -0.0000030919      0.00902592      0.00215917      0.00333725                
                120       -74.477776203131   -0.0000041756      0.00935978      0.00220943      0.00310636                
                121       -74.477779065100   -0.0000028620      0.00929017      0.00218289      0.00135249                
                122       -74.477780870982   -0.0000018059      0.00931063      0.00217987      0.00102529                
                123       -74.477782237197   -0.0000013662      0.00935376      0.00218399      0.00085361                
                124       -74.477787477318   -0.0000052401      0.00627278      0.00149230      0.00445774                
                125       -74.289798402912    0.1879890744      0.60780567      0.11092575      0.80394857                
                126       -74.294447045714   -0.0046486428      0.60411607      0.11101144      0.00895721                
                127       -74.290646585454    0.0038004603      0.60802712      0.11065567      0.01181656                
                128       -74.285133485973    0.0055130995      0.61431380      0.10973590      0.02441934                
                129       -74.477712256736   -0.1925787708      0.01943206      0.00440571      0.82658167                
                130       -74.477713214840   -0.0000009581      0.01859428      0.00430799      0.00251214                
                131       -74.274954642925    0.2027585719      0.62346571      0.10988283      0.83154604                
                132       -74.275704410915   -0.0007497680      0.62570756      0.10899852      0.02502861                
                133       -74.477755700667   -0.2020512898      0.01565364      0.00355547      0.84867856                
                134       -74.477762019840   -0.0000063192      0.01553892      0.00349468      0.00250878                
                135       -74.477775646845   -0.0000136270      0.01625676      0.00353625      0.00932125                
                136       -74.477774754570    0.0000008923      0.01705289      0.00371811      0.00343615                
                137       -74.477751882882    0.0000228717      0.02005664      0.00436826      0.00357040                
                138       -74.477702579222    0.0000493037      0.02458069      0.00535021      0.00317715                
                139       -74.477746897579   -0.0000443184      0.01551441      0.00348232      0.02669306                
                140       -74.322578365761    0.1551685318      0.58632629      0.10932880      0.77488648                
                141       -74.477656404759   -0.1550780390      0.02684676      0.00589076      0.78631497                
                142       -74.477686825244   -0.0000304205      0.02104466      0.00489442      0.01791402                
                143       -74.301775367906    0.1759114573      0.60114588      0.10998876      0.80268750                
                144       -74.477560022733   -0.1757846548      0.03084342      0.00699311      0.80463088                
                145       -74.477268791367    0.0002912314      0.04610893      0.01025492      0.01670010                
                146       -74.272980465037    0.2042883263      0.62321903      0.11008216      0.83694996                
                147       -74.477678773167   -0.2046983081      0.02375060      0.00544515      0.83787364                
                148       -74.360715646474    0.1169631267      0.53554429      0.10173727      0.75927751                
                149       -74.391644768654   -0.0309291222      0.47524946      0.09200860      0.06823975                
                150       -74.477247182777   -0.0856024141      0.04366927      0.01001935      0.72537635                
                151       -74.477754167822   -0.0005069850      0.01615062      0.00379000      0.04073268                
                152       -74.477768921707   -0.0000147539      0.01414811      0.00336614      0.00138481                
                153       -74.477771965234   -0.0000030435      0.01409999      0.00335640      0.00152665                
                154       -74.278135280413    0.1996366848      0.61786113      0.11020715      0.83265088                
                155       -74.251292064211    0.0268432162      0.63387978      0.11063440      0.05030022                
                156       -74.250686802273    0.0006052619      0.63238976      0.11032614      0.01447627                
                157       -74.249359454670    0.0013273476      0.63430867      0.11122015      0.00437624                
                158       -74.237304175884    0.0120552788      0.64077760      0.11620836      0.02239075                
                159       -74.246807383868   -0.0095032080      0.63691380      0.11262552      0.01894442                
                160       -74.248578407161   -0.0017710233      0.63662721      0.11211739      0.01246260                
                161       -74.272177020934   -0.0235986138      0.62290133      0.10979040      0.04449553                
                162       -74.271246448988    0.0009305719      0.62412017      0.10958938      0.00465774                
                163       -74.477778261467   -0.2065318125      0.01691226      0.00372522      0.85293478                
                164       -74.477548566224    0.0002296952      0.03587662      0.00776563      0.01919992                
                165       -74.477585315764   -0.0000367495      0.03355252      0.00728877      0.00259448                
                166       -74.477561621576    0.0000236942      0.03488135      0.00757417      0.00080640                
                167       -74.477683666877   -0.0001220453      0.02642247      0.00583984      0.00694778                
                168       -74.477739107196   -0.0000554403      0.02115763      0.00478434      0.00485586                
                169       -74.477775972959   -0.0000368658      0.01644484      0.00383529      0.00503163                
                170       -74.477805515002   -0.0000295420      0.01114886      0.00275392      0.00534723                
                171       -74.227759016645    0.2500464984      0.64077395      0.11892734      0.89140404                
                172       -74.235426747890   -0.0076677312      0.63169047      0.11416318      0.02874518                
                173       -74.216826749590    0.0185999983      0.64880286      0.12439405      0.04812230                
                174       -74.477831253975   -0.2610045044      0.00695801      0.00177086      0.90986081                
                175       -74.477828402061    0.0000028519      0.00832808      0.00208811      0.00190136                
                176       -74.252629180418    0.2251992216      0.63716908      0.11131270      0.87964150                
                177       -74.477591548552   -0.2249623681      0.03279518      0.00719329      0.88229360                
                178       -74.273577957401    0.2040135912      0.61823162      0.11065239      0.84037464                
                179       -74.477651553709   -0.2040735963      0.02896568      0.00639253      0.84090337                
                180       -74.477614666986    0.0000368867      0.03154658      0.00692841      0.00230110                
                181       -74.477487781702    0.0001268853      0.03900913      0.00848060      0.00634481                
                182       -74.374458417067    0.1030293646      0.50655088      0.10056301      0.72370204                
                183       -74.477734010083   -0.1032755930      0.02274642      0.00512548      0.72169516                
                184       -74.477816148576   -0.0000821385      0.01257542      0.00285971      0.01019799                
                185       -74.344308208491    0.1335079401      0.55246873      0.10776233      0.74903770                
                186       -74.477805008709   -0.1334968002      0.01543258      0.00315245      0.74990644                
                187       -74.477730481080    0.0000745276      0.02164591      0.00488869      0.00628753                
                188       -74.477746021766   -0.0000155407      0.01994234      0.00452641      0.00196663                
                189       -74.477700539273    0.0000454825      0.02365439      0.00540441      0.00272552                
                190       -74.477706994618   -0.0000064553      0.02307096      0.00528285      0.00050706                
                191       -74.477704999527    0.0000019951      0.02324072      0.00531868      0.00011044                
                192       -74.477483584972    0.0002214146      0.03781364      0.00835315      0.01021209                
                193       -74.272474138756    0.2050094462      0.62169544      0.10970829      0.84970791                
                194       -74.280114760440   -0.0076406217      0.61143048      0.11086694      0.03039844                
                195       -74.321991953164   -0.0418771927      0.57500842      0.11105041      0.08502535                
                196       -74.324831864587   -0.0028399114      0.57214419      0.11069542      0.00609243                
                197       -74.294447221635    0.0303846430      0.59653504      0.11313823      0.06675623                
                198       -74.281136899413    0.0133103222      0.60845747      0.11157853      0.04438429                
                199       -74.301135355145   -0.0199984557      0.59424500      0.11191838      0.03833366                
                200       -74.477639997824   -0.1765046427      0.03178327      0.00663997      0.80272018                
                                                                                                                          
               *** SCF NOT converged in 200 iterations. Time: 1.01 sec.                                                   
                                                                                                                          
               *** Warning: SCF is not converged!                                                                         
                                                                                                                          
* Info * Reading basis set from file: /home/thomas/miniconda3/envs/echem/lib/python3.10/site-packages/veloxchem/basis/STO-3G
                                                                                                                          
                                              Molecular Basis (Atomic Basis)                                              
                                             ================================                                             
                                                                                                                          
                               Basis: STO-3G                                                                              
                                                                                                                          
                               Atom Contracted GTOs           Primitive GTOs                                              
                                                                                                                          
                                O   (2S,1P)                   (6S,3P)                                                     
                                H   (1S)                      (3S)                                                        
                                                                                                                          
                               Contracted Basis Functions : 7                                                             
                               Primitive Basis Functions  : 21                                                            
                                                                                                                          
                                                                                                                          
                                            Self Consistent Field Driver Setup                                            
                                           ====================================                                           
                                                                                                                          
                   Wave Function Model             : Spin-Restricted Hartree-Fock                                         
                   Initial Guess Model             : Superposition of Atomic Densities                                    
                   Convergence Accelerator         : Two Level Direct Inversion of Iterative Subspace                     
                   Max. Number of Iterations       : 200                                                                  
                   Max. Number of Error Vectors    : 10                                                                   
                   Convergence Threshold           : 1.0e-06                                                              
                   ERI Screening Scheme            : Cauchy Schwarz + Density                                             
                   ERI Screening Mode              : Dynamic                                                              
                   ERI Screening Threshold         : 1.0e-12                                                              
                   Linear Dependence Threshold     : 1.0e-06                                                              
                                                                                                                          
* Info * Nuclear repulsion energy: 5.5048089764 a.u.                                                                      
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.00 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -73.946663058164 a.u. Time: 0.02 sec.                                  
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1       -73.990860011221    0.0000000000      0.89746884      0.23839138      0.00000000                
                  2       -74.099831941232   -0.1089719300      0.53004121      0.14369752      0.21943289                
                  3       -74.084635195800    0.0151967454      0.64405490      0.17677147      1.41914288                
                  4       -74.102473870955   -0.0178386752      0.51763473      0.14072132      1.41853275                
                  5       -74.123128999382   -0.0206551284      0.48344005      0.13153225      1.41428120                
                  6       -74.104814205259    0.0183147941      0.56626315      0.15466027      0.04982417                
                  7       -74.118035015071   -0.0132208098      0.50796275      0.13833672      0.03508109                
                  8       -74.121670345347   -0.0036353303      0.49057805      0.13349783      0.01042031                
                  9       -74.123514335335   -0.0018439900      0.48149607      0.13097430      0.00543651                
                 10       -73.896745139187    0.2267691961      1.10238028      0.29048123      1.46535716                
                 11       -74.102984861950   -0.2062397228      0.51516911      0.14007778      1.46253410                
                 12       -74.097250042684    0.0057348193      0.54240933      0.14728548      0.01551231                
                 13       -73.935613294697    0.1616367480      1.02795521      0.27244003      1.44607816                
                 14       -74.084324711568   -0.1487114169      0.59881872      0.16208772      1.43973151                
                 15       -73.957072561255    0.1272521503      0.98275023      0.26142722      1.43398189                
                 16       -74.011843944245   -0.0547713830      0.85724070      0.23823323      1.50738254                
                 17       -74.096271276927   -0.0844273327      0.54686618      0.14843030      1.43852419                
                 18       -73.991032184199    0.1052390927      0.89649319      0.24009832      0.20982094                
                 19       -74.098752459088   -0.1077202749      0.53538290      0.14540051      0.21633679                
                 20       -74.054235820607    0.0445166385      0.74318442      0.20519817      1.42591847                
                 21       -74.116597120999   -0.0623613004      0.51472411      0.14026555      0.13999824                
                 22       -74.022880407294    0.0937167137      0.82944033      0.23006108      0.19662778                
                 23       -74.051452527938   -0.0285721206      0.75129629      0.20747664      0.05155568                
                 24       -73.992356487029    0.0590960409      0.89395599      0.24001331      1.46894724                
                 25       -74.004686194641   -0.0123297076      0.86168456      0.23163375      0.02067539                
                 26       -74.053584599816   -0.0488984052      0.71474206      0.19331092      0.09045450                
                 27       -74.096372505743   -0.0427879059      0.59989090      0.16405460      1.42783009                
                 28       -74.087353863507    0.0090186422      0.58776000      0.16032795      1.41943468                
                 29       -74.043821249748    0.0435326138      0.74633473      0.20109946      0.09636821                
                 30       -74.044417276935   -0.0005960272      0.74441132      0.20059525      0.00152743                
                 31       -74.101067887713   -0.0566506108      0.52461712      0.14274329      0.13196673                
                 32       -74.100516603661    0.0005512841      0.58385439      0.15968390      1.41634860                
                 33       -74.109631353952   -0.0091147503      0.54588158      0.14899718      0.02295080                
                 34       -74.114249915385   -0.0046185614      0.52544273      0.14326615      0.01228353                
                 35       -74.087693290510    0.0265566249      0.63217913      0.17306544      0.06601472                
                 36       -74.106287951239   -0.0185946607      0.49899441      0.13573558      1.41733926                
                 37       -74.064168558425    0.0421193928      0.67688230      0.18274758      0.10321252                
                 38       -74.006186483473    0.0579820750      0.85654729      0.22944583      0.11294654                
                 39       -74.073901025406   -0.0677145419      0.64064432      0.17324802      0.13152091                
                 40       -74.053930543052    0.0199704824      0.71272332      0.19214104      0.04311182                
                 41       -74.043753232298    0.0101773108      0.74626915      0.20085495      0.03580751                
                 42       -74.039572482468    0.0041807498      0.75951306      0.20427272      0.03401784                
                 43       -74.055938435073   -0.0163659526      0.73760665      0.20338722      1.44766247                
                 44       -74.106200577429   -0.0502621424      0.49941196      0.13588613      1.42314215                
                 45       -74.096742384579    0.0094581929      0.59873657      0.16387144      1.41607505                
                 46       -74.109087571601   -0.0123451870      0.54823019      0.14965609      0.03064243                
                 47       -74.086592365024    0.0224952066      0.63676162      0.17458543      0.05406356                
                 48       -74.086528190558    0.0000641745      0.63698694      0.17464575      0.00082000                
                 49       -74.013756150494    0.0727720401      0.84214399      0.22581515      1.44409470                
                 50       -74.095882162566   -0.0821260121      0.54885435      0.14901834      0.28112903                
                 51       -74.028443374252    0.0674387883      0.79359750      0.21313543      0.15492149                
                 52       -74.042431173780   -0.0139877995      0.75035932      0.20165642      0.07190252                
                 53       -74.069990191367   -0.0275590176      0.65564412      0.17675256      0.05689588                
                 54       -74.074301339387   -0.0043111480      0.63942804      0.17270423      0.01024839                
                 55       -73.996878132975    0.0774232064      0.88088003      0.23549323      0.15440249                
                 56       -73.978423675534    0.0184544574      0.92824000      0.24802455      0.39979890                
                 57       -74.098027892148   -0.1196042166      0.59382778      0.16253447      1.45125437                
                 58       -74.102276248464   -0.0042483563      0.57686382      0.15776178      0.01035803                
                 59       -74.000273153230    0.1020030952      0.87224631      0.23339083      1.44176765                
                 60       -74.113131751529   -0.1128585983      0.53048170      0.14468110      1.43670344                
                 61       -74.084013700754    0.0291180508      0.64576534      0.17706241      0.07074223                
                 62       -74.026785088671    0.0572286121      0.79825843      0.21405871      1.44113163                
                 63       -74.058697937604   -0.0319128489      0.69625791      0.18762586      0.07394138                
                 64       -74.067539981018   -0.0088420434      0.66458513      0.17933625      0.01935543                
                 65       -74.074915085762   -0.0073751047      0.63676729      0.17205154      0.01636572                
                 66       -74.087317504318   -0.0124024186      0.63430864      0.17397361      1.42473630                
                 67       -74.073538867134    0.0137786372      0.68215153      0.18757891      0.02975739                
                 68       -74.111337211222   -0.0377983441      0.54182239      0.14747472      0.09020564                
                 69       -74.082093521020    0.0292436902      0.60824979      0.16469572      1.41739444                
                 70       -74.095886474524   -0.0137929535      0.54910935      0.14907390      0.03442323                
                 71       -74.087941015140    0.0079454594      0.63683489      0.16707251      0.24575976                
                 72       -74.047596781434    0.0403442337      0.73739687      0.19829161      0.13125663                
                 73       -74.007155836166    0.0404409453      0.85525564      0.22902639      0.10604836                
                 74       -74.136091234502   -0.1289353983      0.58226322      0.13539182      0.38417963                
                 75       -74.026908334523    0.1091829000      0.79958230      0.21455904      0.36011016                
                 76       -74.195313325680   -0.1684049912      0.62709063      0.12042890      0.45670784                
                 77       -74.251098491935   -0.0557851663      0.61499183      0.11939475      1.17664111                
                 78       -74.467474486069   -0.2163759941      0.10336518      0.02282338      0.56353892                
                 79       -74.470410214158   -0.0029357281      0.00858866      0.00193537      0.05885495                
                 80       -74.470411437048   -0.0000012229      0.01152419      0.00232826      0.03010999                
                 81       -74.470381831540    0.0000296055      0.01474162      0.00324503      0.00764003                
                 82       -74.470318248603    0.0000635829      0.02157714      0.00473320      0.00695830                
                 83       -74.470264685006    0.0000535636      0.02589012      0.00566695      0.00311576                
                 84       -74.470192070338    0.0000726147      0.03072633      0.00670397      0.00311168                
                 85       -74.470209368173   -0.0000172978      0.02953659      0.00644942      0.00369662                
                 86       -74.470409472710   -0.0002001045      0.01054731      0.00234910      0.01159503                
                 87       -74.408228078232    0.0621813945      0.47564675      0.09226851      0.38819448                
                 88       -74.470434090448   -0.0622060122      0.00059945      0.00016064      0.37702510                
                 89       -74.449408590846    0.0210254996      0.26501553      0.05751567      0.34804777                
                 90       -74.470434231934   -0.0210256411      0.00226298      0.00058086      0.35179001                
                 91       -74.454798472218    0.0156357597      0.23027688      0.04992204      0.34084877                
                 92       -74.456284512521   -0.0014860403      0.21918988      0.04768185      0.01222905                
                 93       -74.455767819625    0.0005166929      0.22451402      0.04826990      0.02244258                
                 94       -74.470429068937   -0.0146612493      0.00435008      0.00105339      0.34639469                
                 95       -74.451307114392    0.0191219545      0.25432323      0.05463581      0.36784902                
                 96       -74.470435685328   -0.0191285709      0.00087975      0.00024431      0.36962336                
                 97       -74.450626944332    0.0198087410      0.26084143      0.05556418      0.37015140                
                 98       -74.455120551432   -0.0044936071      0.23069891      0.04903215      0.02217799                
                 99       -74.451452249679    0.0036683018      0.24881069      0.05107769      0.34061046                
                100       -74.470071925709   -0.0186196760      0.03144994      0.00697160      0.20299741                
                101       -74.470355961183   -0.0002840355      0.00635393      0.00143000      0.02524332                
                102       -74.470368462523   -0.0000125013      0.00024552      0.00004695      0.00643345                
                103       -74.470368471161   -0.0000000086      0.00013757      0.00002995      0.00026304                
                104       -74.470368473521   -0.0000000024      0.00010255      0.00002254      0.00015644                
                105       -74.470368476601   -0.0000000031      0.00000879      0.00000193      0.00007713                
                106       -74.470368476623   -0.0000000000      0.00000115      0.00000025      0.00001048                
                107       -74.470368476623   -0.0000000000      0.00000002      0.00000000      0.00000086                
                                                                                                                          
               *** SCF converged in 107 iterations. Time: 0.48 sec.                                                       
                                                                                                                          
               Spin-Restricted Hartree-Fock:                                                                              
               -----------------------------                                                                              
               Total Energy                       :      -74.4703684766 a.u.                                              
               Electronic Energy                  :      -79.9751774530 a.u.                                              
               Nuclear Repulsion Energy           :        5.5048089764 a.u.                                              
               ------------------------------------                                                                       
               Gradient Norm                      :        0.0000000160 a.u.                                              
                                                                                                                          
                                                                                                                          
               Ground State Information                                                                                   
               ------------------------                                                                                   
               Charge of Molecule            :  0.0                                                                       
               Multiplicity (2S+1)           :  1.0                                                                       
               Magnetic Quantum Number (M_S) :  0.0                                                                       
                                                                                                                          
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.26150 a.u.                                                                  
               (   1 O   1s  :     0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.20995 a.u.                                                                  
               (   1 O   1s  :    -0.24) (   1 O   2s  :     0.89) (   2 H   1s  :     0.21)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.52588 a.u.                                                                  
               (   1 O   2s  :    -0.51) (   1 O   1p-1:     0.64) (   1 O   1p0 :    -0.23)                              
               (   2 H   1s  :     0.51)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.39833 a.u.                                                                  
               (   1 O   1p+1:    -0.28) (   1 O   1p-1:     0.32) (   1 O   1p0 :     0.91)                              
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.13833 a.u.                                                                  
               (   1 O   1p+1:    -0.68) (   1 O   1p0 :    -0.19) (   3 H   1s  :     0.70)                              
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:   -0.02121 a.u.                                                                  
               (   1 O   1p+1:    -0.68) (   1 O   1p0 :    -0.18) (   3 H   1s  :    -0.71)                              
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.66333 a.u.                                                                  
               (   1 O   2s  :     0.64) (   1 O   1p-1:     0.83) (   1 O   1p0 :    -0.29)                              
               (   2 H   1s  :    -1.16)                                                                                  
                                                                                                                          
                          Configuration Interaction Driver
                         ==================================
                                                                                                                          

          Active space definition:
          ------------------------
Number of inactive (occupied) orbitals: 0
Number of active orbitals:              7
Number of virtual orbitals:             0

    This is a CASSCF wavefunction: CAS(10,7)

          CI expansion:
          -------------
Number of determinants:      231


        ╭────────────────────────────────────╮
        │          Driver settings           │
        ╰────────────────────────────────────╯
          Max. iterations         : 40
          Initial diagonalization : 200
          Max subspace size       : 10
          Convergence thresholds:
            - Energy change       : 1e-08
            - Residual square norm: 1e-08
          Olsen step
                                                                                                                          
                                                                                                                          
        CI Iterations
        -------------
                                                                                                                          
     Iter. | Average Energy | E. Change | Grad. Norm |   Time
     ----------------------------------------------------------
        1     -74.849865317     0.0e+00      5.7e-04   0:00:00
        2     -74.849878231    -1.3e-05      1.3e-07   0:00:00
        3     -74.849878238    -6.9e-09      6.7e-11   0:00:00
                                                                                                                          
** Convergence reached in 3 iterations
                                                                                                                          
        Final results
        -------------
                                                                                                                          
                                                                                                                          
* State 1
- Energy: -74.84987823830615
- S^2   : -0.00  (multiplicity = 1.0 )
- Natural orbitals
2.00000 1.99869 1.97455 0.99893 1.99932 1.99932 0.02745
* Info * Reading basis set from file: /home/thomas/miniconda3/envs/echem/lib/python3.10/site-packages/veloxchem/basis/STO-3G
                                                                                                                          
                                              Molecular Basis (Atomic Basis)                                              
                                             ================================                                             
                                                                                                                          
                               Basis: STO-3G                                                                              
                                                                                                                          
                               Atom Contracted GTOs           Primitive GTOs                                              
                                                                                                                          
                                O   (2S,1P)                   (6S,3P)                                                     
                                H   (1S)                      (3S)                                                        
                                                                                                                          
                               Contracted Basis Functions : 7                                                             
                               Primitive Basis Functions  : 21                                                            
                                                                                                                          
                                                                                                                          
                                            Self Consistent Field Driver Setup                                            
                                           ====================================                                           
                                                                                                                          
                   Wave Function Model             : Spin-Restricted Hartree-Fock                                         
                   Initial Guess Model             : Superposition of Atomic Densities                                    
                   Convergence Accelerator         : Two Level Direct Inversion of Iterative Subspace                     
                   Max. Number of Iterations       : 200                                                                  
                   Max. Number of Error Vectors    : 10                                                                   
                   Convergence Threshold           : 1.0e-06                                                              
                   ERI Screening Scheme            : Cauchy Schwarz + Density                                             
                   ERI Screening Mode              : Dynamic                                                              
                   ERI Screening Threshold         : 1.0e-12                                                              
                   Linear Dependence Threshold     : 1.0e-06                                                              
                                                                                                                          
* Info * Nuclear repulsion energy: 5.4008697288 a.u.                                                                      
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.00 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -73.928853308432 a.u. Time: 0.02 sec.                                  
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1       -73.978581312823    0.0000000000      0.90210952      0.23928520      0.00000000                
                  2       -74.088914398175   -0.1103330854      0.53233794      0.14416166      0.22125263                
                  3       -74.071543936890    0.0173704613      0.64859470      0.17787135      1.41924556                
                  4       -74.092318322593   -0.0207743857      0.51630213      0.14023817      1.41846667                
                  5       -74.110390124781   -0.0180718022      0.48813516      0.13269078      1.41427159                
                  6       -74.093273540117    0.0171165847      0.51162178      0.13898654      1.41425009                
                  7       -74.093731177702   -0.0004576376      0.50936430      0.13838913      0.00128042                
                  8       -74.093975721120   -0.0002445434      0.50815336      0.13806842      0.00068614                
                  9       -74.094136567588   -0.0001608465      0.50735513      0.13785695      0.00045210                
                 10       -74.094254293228   -0.0001177256      0.50677004      0.13770192      0.00033131                
                 11       -74.093421694271    0.0008325990      0.51088482      0.13878503      0.00234652                
                 12       -74.077877576585    0.0155441177      0.62529584      0.17110831      1.41727719                
                 13       -74.093976813829   -0.0160992372      0.50813811      0.13805602      1.41717620                
                 14       -74.094200958791   -0.0002241450      0.50703031      0.13776574      0.00063688                
                 15       -74.094379494641   -0.0001785359      0.50614233      0.13753055      0.00050318                
                 16       -74.082699155159    0.0116803395      0.60755032      0.16625754      1.41641068                
                 17       -74.088750477644   -0.0060513225      0.58384011      0.15956210      0.01443007                
                 18       -74.110283776354   -0.0215332987      0.48867964      0.13285912      0.05711087                
                 19       -74.094516647847    0.0157671285      0.50545755      0.13734781      1.41423066                
                 20       -74.094555318297   -0.0000386704      0.50526605      0.13729696      0.00029231                
                 21       -74.094492492878    0.0000628254      0.50557873      0.13737982      0.00020171                
                 22       -74.094626264368   -0.0001337715      0.50491135      0.13720302      0.00037823                
                 23       -74.089003662673    0.0056226017      0.53402663      0.14525437      0.02195396                
                 24       -74.094869451307   -0.0058657886      0.50370224      0.13688444      0.02272418                
                 25       -74.094972481094   -0.0001030298      0.50318819      0.13674870      0.00030730                
                 26       -74.095062425169   -0.0000899441      0.50273919      0.13663012      0.00027258                
                 27       -74.095068393713   -0.0000059685      0.50271016      0.13662233      0.00006144                
                 28       -74.095694981863   -0.0006265881      0.49956959      0.13578718      0.00196511                
                 29       -73.975088255043    0.1206067268      0.91588298      0.25558323      1.44025710                
                 30       -74.039679259907   -0.0645910049      0.75117690      0.20727194      0.10957524                
                 31       -74.107467748023   -0.0677884881      0.50301439      0.13670086      0.15302030                
                 32       -74.098629104098    0.0088386439      0.51873343      0.13738243      1.41122598                
                 33       -74.147000579671   -0.0483714756      0.55725859      0.12622934      1.37990852                
                 34       -74.109995974230    0.0370046054      0.56301212      0.13902129      1.35912907                
                 35       -74.168832997087   -0.0588370229      0.85393664      0.18559564      1.29962975                
                 36       -74.131436251062    0.0373967460      0.57329681      0.13063031      1.40927252                
                 37       -73.969750597156    0.1616856539      0.93476890      0.24783620      0.30501028                
                 38       -74.436065677487   -0.4663150803      0.31052397      0.06909806      0.84400349                
                 39       -74.407271194999    0.0287944825      0.44425413      0.09401483      0.08167972                
                 40       -74.209919785080    0.1973514099      0.65851161      0.12239166      0.40431270                
                 41       -74.114559579985    0.0953602051      0.56088015      0.14304219      1.30173144                
                 42       -74.087470522420    0.0270890576      0.56344529      0.15008367      1.39993473                
                 43       -74.096856920916   -0.0093863985      0.53466256      0.14078036      0.02680169                
                 44       -74.451020390672   -0.3541634698      0.22261082      0.04843012      1.03645979                
                 45       -74.464137519954   -0.0131171293      0.04184601      0.00907974      0.15896499                
                 46       -74.106562450787    0.3575750692      0.52214669      0.14043428      1.05115404                
                 47       -74.464561008714   -0.3579985579      0.01153677      0.00252563      1.03927760                
                 48       -74.464551993417    0.0000090153      0.01293919      0.00282933      0.00082127                
                 49       -74.462919897852    0.0016320956      0.07993821      0.01732536      0.03916334                
                 50       -74.464580806606   -0.0016609088      0.00756276      0.00167620      0.05130686                
                 51       -74.412284912312    0.0522958943      0.41000939      0.08959307      0.26753917                
                 52       -74.464335136550   -0.0520502242      0.03133764      0.00685814      0.25375677                
                 53       -74.464590454667   -0.0002553181      0.00465798      0.00102693      0.02131809                
                 54       -74.464589993109    0.0000004616      0.00484397      0.00106693      0.00010743                
                 55       -74.464561450934    0.0000285422      0.01146855      0.00251000      0.00390370                
                 56       -74.464577955960   -0.0000165050      0.00831017      0.00182192      0.00186217                
                 57       -74.464595977984   -0.0000180220      0.00091296      0.00020998      0.00543293                
                 58       -74.464595649179    0.0000003288      0.00144404      0.00032585      0.00031447                
                 59       -74.464595195735    0.0000004534      0.00195126      0.00043642      0.00029973                
                 60       -74.464596162355   -0.0000009666      0.00038113      0.00009421      0.00092447                
                 61       -74.464596197703   -0.0000000353      0.00012256      0.00003446      0.00016241                
                 62       -74.464596200410   -0.0000000027      0.00008681      0.00002347      0.00009350                
                 63       -74.464543356608    0.0000528438      0.01348534      0.00301860      0.05740249                
                 64       -74.464596272479   -0.0000529159      0.00044828      0.00011087      0.05920723                
                 65       -74.464596289531   -0.0000000171      0.00047928      0.00011800      0.00036434                
                 66       -74.464490112975    0.0001061766      0.01920808      0.00431730      0.07257717                
                 67       -74.464485248385    0.0000048646      0.01965400      0.00441733      0.00027790                
                 68       -74.464513134406   -0.0000278860      0.01694399      0.00380838      0.00169096                
                 69       -74.464501861973    0.0000112724      0.01808806      0.00406554      0.00071767                
                 70       -74.464591339082   -0.0000894771      0.00300313      0.00067503      0.00955096                
                 71       -74.464592575874   -0.0000012368      0.00214707      0.00048246      0.00380283                
                 72       -74.464593871382   -0.0000012955      0.00004186      0.00000940      0.00136696                
                 73       -74.464593871874   -0.0000000005      0.00000092      0.00000021      0.00002587                
                                                                                                                          
               *** SCF converged in 73 iterations. Time: 0.30 sec.                                                        
                                                                                                                          
               Spin-Restricted Hartree-Fock:                                                                              
               -----------------------------                                                                              
               Total Energy                       :      -74.4645938719 a.u.                                              
               Electronic Energy                  :      -79.8654636006 a.u.                                              
               Nuclear Repulsion Energy           :        5.4008697288 a.u.                                              
               ------------------------------------                                                                       
               Gradient Norm                      :        0.0000009183 a.u.                                              
                                                                                                                          
                                                                                                                          
               Ground State Information                                                                                   
               ------------------------                                                                                   
               Charge of Molecule            :  0.0                                                                       
               Multiplicity (2S+1)           :  1.0                                                                       
               Magnetic Quantum Number (M_S) :  0.0                                                                       
                                                                                                                          
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.26231 a.u.                                                                  
               (   1 O   1s  :     0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.21043 a.u.                                                                  
               (   1 O   1s  :    -0.24) (   1 O   2s  :     0.89) (   2 H   1s  :     0.21)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.52636 a.u.                                                                  
               (   1 O   2s  :    -0.51) (   1 O   1p-1:     0.64) (   1 O   1p0 :    -0.23)                              
               (   2 H   1s  :     0.51)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.39884 a.u.                                                                  
               (   1 O   1p-1:    -0.33) (   1 O   1p0 :    -0.94)                                                        
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.13279 a.u.                                                                  
               (   1 O   1p+1:    -0.71) (   3 H   1s  :     0.70)                                                        
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:   -0.02730 a.u.                                                                  
               (   1 O   1p+1:    -0.70) (   3 H   1s  :    -0.71)                                                        
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.66287 a.u.                                                                  
               (   1 O   2s  :    -0.64) (   1 O   1p-1:    -0.83) (   1 O   1p0 :     0.29)                              
               (   2 H   1s  :     1.16)                                                                                  
                                                                                                                          
                          Configuration Interaction Driver
                         ==================================
                                                                                                                          

          Active space definition:
          ------------------------
Number of inactive (occupied) orbitals: 0
Number of active orbitals:              7
Number of virtual orbitals:             0

    This is a CASSCF wavefunction: CAS(10,7)

          CI expansion:
          -------------
Number of determinants:      231


        ╭────────────────────────────────────╮
        │          Driver settings           │
        ╰────────────────────────────────────╯
          Max. iterations         : 40
          Initial diagonalization : 200
          Max subspace size       : 10
          Convergence thresholds:
            - Energy change       : 1e-08
            - Residual square norm: 1e-08
          Olsen step
                                                                                                                          
                                                                                                                          
        CI Iterations
        -------------
                                                                                                                          
     Iter. | Average Energy | E. Change | Grad. Norm |   Time
     ----------------------------------------------------------
        1     -74.849865164     0.0e+00      5.7e-04   0:00:00
        2     -74.849878079    -1.3e-05      1.3e-07   0:00:00
        3     -74.849878086    -6.8e-09      4.8e-12   0:00:00
                                                                                                                          
** Convergence reached in 3 iterations
                                                                                                                          
        Final results
        -------------
                                                                                                                          
                                                                                                                          
* State 1
- Energy: -74.84987808565766
- S^2   : 0.00  (multiplicity = 1.0 )
- Natural orbitals
2.00000 1.99869 1.97455 0.99981 1.99932 1.99932 0.02745
plt.figure(figsize=(6,4))
plt.title('Energy during O-H dissociation')
x = np.array(distlist)
y = np.array(E_FCI)
z = np.array(E_hf)
plt.plot(x,y, label='FullCI')
plt.plot(x,z, label='RHF')
plt.legend()
plt.tight_layout(); plt.show()
../../_images/5c2610f090d00d2d4810fe867b83d550c2d0dc0849dc4e5e1258483df9fb5a5e.png

It is clear that while HF gives a reasonable energy around the equilibrium, it performs very poorly at longer O-H distances, failing to reach the sum of the energies of the two fragments OH\(^.\) and H\(^.\)). The SCF convergence is also very poor and can in some cases even fail.

The explanation can be found by looking at the occupation numbers of the CI, which shows that two orbitals are getting increasingly correlated. If we would plot them, we would see they correspond to the \(\sigma\) and \(\sigma^*\) orbitals.

plt.figure(figsize=(6,4))
plt.title('Natural occupation numbers during O-H dissociation')
x = np.array(distlist)
sigma=[]
sigma_star=[]
for NONi in NON:
    sigma.append(NONi[4]) #The natural orbitals are sorted by occupation numbers, so the most correlated are the "highest" of the HF occupied and the "lowest" of the HF empty
    sigma_star.append(NONi[5])
y = np.array(sigma)
z = np.array(sigma_star)
plt.plot(x, y, label='sigma')
plt.plot(x, z, label='sigma*')
plt.legend()
plt.tight_layout(); plt.show()
../../_images/be99500cf99c7bcaa61b816ebd355d8b9ead35c95fe7a469ff7d449be7da6be7.png

Clearly, at longer distances, the Hartree-Fock approximation of doubly occupied \(\sigma\) and empty \(\sigma^*\) becomes less and less reasonable.

On the other hand, even at long O-H distances, all occupation numbers remain reasonably close to the HF assumption, suggesting that we only needed to perform the CI over these two orbitals.

print("Natural orbital occupation numbers at 5 Å")
print(NON[-1])
Natural orbital occupation numbers at 5 Å
[1.9999994  1.99931502 1.9986904  1.97454512 1.00019271 0.99980729
 0.02745005]

Doing so would define an “active space” containing the two orbitals, while the other orbitals would be called “inactive”. Including all excitations within this active space, that performing a full CI within this small space, we define a so-called “complete active space” (CAS), and the method is thus called CASCI.

The Multiconfigurational Self-Consistent Field method (MCSCF)#

While the CASCI can be performed after a Hartree-Fock calculation, it has a major flaw in that the orbitals were optimized assuming the Hartree-Fock density was reasonable. But the main motivation behind CASCI was precisely that the Hartree-Fock density was wrong, and thus the Hartree-Fock orbitals are far from optimal. It is thus tempting to want to optimize the orbitals using the CASCI density. Of course, as the orbitals change, it is likely the CASCI would also need to be relaxed. Clearly, the process need to be self-consistent. The resulting method is called the multiconfigurational self-consistent field method (MCSCF), and if we used a complete active space, it can be called more specifically CASSCF.

MCSCF can be seen as a generalization of the self-consistent field concept of Hartree-Fock to a wavefunction containing several determinants. It simultaneously relaxes the orbitals and the CI coefficients.

Illustrative example#

Let us illustrate the MCSCF method by applying it to our O-H dissociation problem. As we mentioned, an active space containing the \(\sigma\) and \(\sigma^*\) is enough to qualitatively describe the bond-breaking. The simplest way to define this active space in the program is to mention the number of active orbitals (here 2) as well as the number of electrons in them (here also 2). We often use the notation CAS(\(m,n\)) with \(m\) the number of electrons and \(n\) the number of orbitals.

E_CASSCF=[]

Mcscf_drv=mtp.McscfDriver()

#Scan over O-H distances
for dist in distlist:
    mol_str = mol_template.replace("OHdist", str(dist))
    molecule = vlx.Molecule.read_molecule_string(mol_str, units='angstrom')
    basis = vlx.MolecularBasis.read(molecule, "STO-3G")
    scf_results = scf_drv.compute(molecule, basis)
    
    space = mtp.OrbSpace(molecule, scf_drv.mol_orbs)
    space.cas(2,2)
    mcscf_results = Mcscf_drv.compute(molecule, basis, space)
    E_CASSCF.append(Mcscf_drv.get_energy() - E_H_hf - E_OH_hf)
Hide code cell output
* Info * Reading basis set from file: /home/thomas/miniconda3/envs/echem/lib/python3.10/site-packages/veloxchem/basis/STO-3G
                                                                                                                          
                                              Molecular Basis (Atomic Basis)                                              
                                             ================================                                             
                                                                                                                          
                               Basis: STO-3G                                                                              
                                                                                                                          
                               Atom Contracted GTOs           Primitive GTOs                                              
                                                                                                                          
                                O   (2S,1P)                   (6S,3P)                                                     
                                H   (1S)                      (3S)                                                        
                                                                                                                          
                               Contracted Basis Functions : 7                                                             
                               Primitive Basis Functions  : 21                                                            
                                                                                                                          
                                                                                                                          
                                            Self Consistent Field Driver Setup                                            
                                           ====================================                                           
                                                                                                                          
                   Wave Function Model             : Spin-Restricted Hartree-Fock                                         
                   Initial Guess Model             : Superposition of Atomic Densities                                    
                   Convergence Accelerator         : Two Level Direct Inversion of Iterative Subspace                     
                   Max. Number of Iterations       : 200                                                                  
                   Max. Number of Error Vectors    : 10                                                                   
                   Convergence Threshold           : 1.0e-06                                                              
                   ERI Screening Scheme            : Cauchy Schwarz + Density                                             
                   ERI Screening Mode              : Dynamic                                                              
                   ERI Screening Threshold         : 1.0e-12                                                              
                   Linear Dependence Threshold     : 1.0e-06                                                              
                                                                                                                          
* Info * Nuclear repulsion energy: 10.8943215511 a.u.                                                                     
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.00 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -74.784232379690 a.u. Time: 0.02 sec.                                  
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1       -74.784232381291    0.0000000000      0.00002641      0.00000564      0.00000000                
                  2       -74.784232381522   -0.0000000002      0.00000496      0.00000110      0.00002485                
                  3       -74.784232381530   -0.0000000000      0.00000056      0.00000012      0.00000587                
                                                                                                                          
               *** SCF converged in 3 iterations. Time: 0.01 sec.                                                         
                                                                                                                          
               Spin-Restricted Hartree-Fock:                                                                              
               -----------------------------                                                                              
               Total Energy                       :      -74.7842323815 a.u.                                              
               Electronic Energy                  :      -85.6785539326 a.u.                                              
               Nuclear Repulsion Energy           :       10.8943215511 a.u.                                              
               ------------------------------------                                                                       
               Gradient Norm                      :        0.0000005602 a.u.                                              
                                                                                                                          
                                                                                                                          
               Ground State Information                                                                                   
               ------------------------                                                                                   
               Charge of Molecule            :  0.0                                                                       
               Multiplicity (2S+1)           :  1.0                                                                       
               Magnetic Quantum Number (M_S) :  0.0                                                                       
                                                                                                                          
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.23746 a.u.                                                                  
               (   1 O   1s  :    -0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.36475 a.u.                                                                  
               (   1 O   1s  :    -0.23) (   1 O   2s  :     0.78) (   1 O   1p0 :     0.18)                              
               (   3 H   1s  :     0.20)                                                                                  
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.69722 a.u.                                                                  
               (   1 O   2s  :     0.18) (   1 O   1p-1:     0.31) (   1 O   1p0 :    -0.54)                              
               (   2 H   1s  :     0.45) (   3 H   1s  :    -0.38)                                                        
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.46163 a.u.                                                                  
               (   1 O   2s  :    -0.53) (   1 O   1p-1:     0.69) (   1 O   1p0 :     0.45)                              
               (   2 H   1s  :     0.26) (   3 H   1s  :     0.16)                                                        
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.40947 a.u.                                                                  
               (   1 O   1p+1:     1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.65151 a.u.                                                                  
               (   1 O   2s  :     0.90) (   1 O   1p-1:     0.77) (   2 H   1s  :    -1.12)                              
               (   3 H   1s  :    -0.38)                                                                                  
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    1.03794 a.u.                                                                  
               (   1 O   2s  :     0.91) (   1 O   1p-1:    -0.24) (   1 O   1p0 :     1.06)                              
               (   2 H   1s  :     0.37) (   3 H   1s  :    -1.57)                                                        
                                                                                                                          
                                                                                                                          
                          Multi-Configurational Self-Consistent Field Driver
                         ====================================================
                                                                                                                          
        ╭────────────────────────────────────╮
        │          Driver settings           │
        ╰────────────────────────────────────╯
          State-specific calculation
          Max. iterations         : 50
          BFGS window             : 5
          Convergence thresholds:
            - Energy change       : 1e-08
            - Gradient norm       : 0.0001
                                                                                                                          
          Integrals in memory
                                                                                                                          
          Active space definition:
          ------------------------
Number of inactive (occupied) orbitals: 4
Number of active orbitals:              2
Number of virtual orbitals:             1

    This is a CASSCF wavefunction: CAS(2,2)

          CI expansion:
          -------------
Number of determinants:      3


                                                                                                                          
        MCSCF Iterations
        ----------------
                                                                                                                          
     Iter. | Average Energy | E. Change | Grad. Norm | CI Iter. |   Time
     ---------------------------------------------------------------------
        1     -74.785213519     0.0e+00      3.8e-03          1   0:00:00
        2     -74.785370866    -1.6e-04      1.9e-03          1   0:00:00
        3     -74.785368899     2.0e-06      4.7e-03          1   0:00:00
        4     -74.785478129    -1.1e-04      1.2e-03          1   0:00:00
        5     -74.785488527    -1.0e-05      2.8e-04          1   0:00:00
        6     -74.785489682    -1.2e-06      4.1e-05          1   0:00:00
        7     -74.785489683    -1.2e-09      1.2e-05          1   0:00:00
                                                                                                                          
** Convergence reached in 7 iterations
                                                                                                                          
        Final results
        -------------
                                                                                                                          
                                                                                                                          
* State 1
- Energy: -74.78548968277988
- S^2   : 0.00  (multiplicity = 1.0 )
- Natural orbitals
1.99827 0.00173
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.23887 a.u.                                                                  
               (   1 O   1s  :     0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.36510 a.u.                                                                  
               (   1 O   1s  :     0.23) (   1 O   2s  :    -0.78) (   1 O   1p0 :    -0.18)                              
               (   3 H   1s  :    -0.20)                                                                                  
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.69772 a.u.                                                                  
               (   1 O   2s  :     0.18) (   1 O   1p-1:     0.31) (   1 O   1p0 :    -0.54)                              
               (   2 H   1s  :     0.45) (   3 H   1s  :    -0.38)                                                        
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.46230 a.u.                                                                  
               (   1 O   2s  :     0.53) (   1 O   1p-1:    -0.69) (   1 O   1p0 :    -0.45)                              
               (   2 H   1s  :    -0.26) (   3 H   1s  :    -0.16)                                                        
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 1.998 Energy:   -0.40958 a.u.                                                                  
               (   1 O   1p+1:    -1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.002 Energy:    0.72010 a.u.                                                                  
               (   1 O   2s  :    -1.20) (   1 O   1p-1:    -0.60) (   1 O   1p0 :    -0.40)                              
               (   2 H   1s  :     0.86) (   3 H   1s  :     1.01)                                                        
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.96832 a.u.                                                                  
               (   1 O   2s  :     0.44) (   1 O   1p-1:    -0.54) (   1 O   1p0 :     0.98)                              
               (   2 H   1s  :     0.81) (   3 H   1s  :    -1.27)                                                        
                                                                                                                          
                                                                                                                          
                                                Dipole moment for state 1                                                 
                                               ---------------------------                                                
                                                                                                                          
                                   X   :         0.000000 a.u.         0.000000 Debye                                     
                                   Y   :         0.587386 a.u.         1.492987 Debye                                     
                                   Z   :         0.429123 a.u.         1.090721 Debye                                     
                                 Total :         0.727440 a.u.         1.848968 Debye                                     
                                                                                                                          
                                                                                                                          
Total MCSCF time: 00:00:00
* Info * Reading basis set from file: /home/thomas/miniconda3/envs/echem/lib/python3.10/site-packages/veloxchem/basis/STO-3G
                                                                                                                          
                                              Molecular Basis (Atomic Basis)                                              
                                             ================================                                             
                                                                                                                          
                               Basis: STO-3G                                                                              
                                                                                                                          
                               Atom Contracted GTOs           Primitive GTOs                                              
                                                                                                                          
                                O   (2S,1P)                   (6S,3P)                                                     
                                H   (1S)                      (3S)                                                        
                                                                                                                          
                               Contracted Basis Functions : 7                                                             
                               Primitive Basis Functions  : 21                                                            
                                                                                                                          
                                                                                                                          
                                            Self Consistent Field Driver Setup                                            
                                           ====================================                                           
                                                                                                                          
                   Wave Function Model             : Spin-Restricted Hartree-Fock                                         
                   Initial Guess Model             : Superposition of Atomic Densities                                    
                   Convergence Accelerator         : Two Level Direct Inversion of Iterative Subspace                     
                   Max. Number of Iterations       : 200                                                                  
                   Max. Number of Error Vectors    : 10                                                                   
                   Convergence Threshold           : 1.0e-06                                                              
                   ERI Screening Scheme            : Cauchy Schwarz + Density                                             
                   ERI Screening Mode              : Dynamic                                                              
                   ERI Screening Threshold         : 1.0e-12                                                              
                   Linear Dependence Threshold     : 1.0e-06                                                              
                                                                                                                          
* Info * Nuclear repulsion energy: 10.1174669778 a.u.                                                                     
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.00 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -74.902863986779 a.u. Time: 0.02 sec.                                  
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1       -74.902863988131    0.0000000000      0.00002196      0.00000452      0.00000000                
                  2       -74.902863988287   -0.0000000002      0.00000594      0.00000121      0.00001903                
                  3       -74.902863988299   -0.0000000000      0.00000041      0.00000009      0.00000728                
                                                                                                                          
               *** SCF converged in 3 iterations. Time: 0.02 sec.                                                         
                                                                                                                          
               Spin-Restricted Hartree-Fock:                                                                              
               -----------------------------                                                                              
               Total Energy                       :      -74.9028639883 a.u.                                              
               Electronic Energy                  :      -85.0203309661 a.u.                                              
               Nuclear Repulsion Energy           :       10.1174669778 a.u.                                              
               ------------------------------------                                                                       
               Gradient Norm                      :        0.0000004138 a.u.                                              
                                                                                                                          
                                                                                                                          
               Ground State Information                                                                                   
               ------------------------                                                                                   
               Charge of Molecule            :  0.0                                                                       
               Multiplicity (2S+1)           :  1.0                                                                       
               Magnetic Quantum Number (M_S) :  0.0                                                                       
                                                                                                                          
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.22958 a.u.                                                                  
               (   1 O   1s  :     0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.31625 a.u.                                                                  
               (   1 O   1s  :     0.23) (   1 O   2s  :    -0.80) (   3 H   1s  :    -0.19)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.67053 a.u.                                                                  
               (   1 O   1p-1:     0.32) (   1 O   1p0 :    -0.52) (   2 H   1s  :     0.45)                              
               (   3 H   1s  :    -0.42)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.45180 a.u.                                                                  
               (   1 O   2s  :    -0.53) (   1 O   1p-1:     0.68) (   1 O   1p0 :     0.45)                              
               (   2 H   1s  :     0.27) (   3 H   1s  :     0.20)                                                        
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.39720 a.u.                                                                  
               (   1 O   1p+1:    -1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.64675 a.u.                                                                  
               (   1 O   2s  :     0.92) (   1 O   1p-1:     0.75) (   2 H   1s  :    -1.07)                              
               (   3 H   1s  :    -0.49)                                                                                  
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.90591 a.u.                                                                  
               (   1 O   2s  :     0.58) (   1 O   1p-1:    -0.32) (   1 O   1p0 :     0.99)                              
               (   2 H   1s  :     0.48) (   3 H   1s  :    -1.30)                                                        
                                                                                                                          
                                                                                                                          
                          Multi-Configurational Self-Consistent Field Driver
                         ====================================================
                                                                                                                          
        ╭────────────────────────────────────╮
        │          Driver settings           │
        ╰────────────────────────────────────╯
          State-specific calculation
          Max. iterations         : 50
          BFGS window             : 5
          Convergence thresholds:
            - Energy change       : 1e-08
            - Gradient norm       : 0.0001
                                                                                                                          
          Integrals in memory
                                                                                                                          
          Active space definition:
          ------------------------
Number of inactive (occupied) orbitals: 4
Number of active orbitals:              2
Number of virtual orbitals:             1

    This is a CASSCF wavefunction: CAS(2,2)

          CI expansion:
          -------------
Number of determinants:      3


                                                                                                                          
        MCSCF Iterations
        ----------------
                                                                                                                          
     Iter. | Average Energy | E. Change | Grad. Norm | CI Iter. |   Time
     ---------------------------------------------------------------------
        1     -74.903957198     0.0e+00      4.2e-03          1   0:00:00
        2     -74.904061755    -1.0e-04      1.7e-03          1   0:00:00
        3     -74.904113057    -5.1e-05      2.8e-03          1   0:00:00
        4     -74.904136325    -2.3e-05      2.8e-04          1   0:00:00
        5     -74.904136362    -3.7e-08      1.0e-04          1   0:00:00
        6     -74.904136365    -2.0e-09      2.0e-05          1   0:00:00
                                                                                                                          
** Convergence reached in 6 iterations
                                                                                                                          
        Final results
        -------------
                                                                                                                          
                                                                                                                          
* State 1
- Energy: -74.90413636451567
- S^2   : 0.00  (multiplicity = 1.0 )
- Natural orbitals
1.99811 0.00189
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.23104 a.u.                                                                  
               (   1 O   1s  :     0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.31660 a.u.                                                                  
               (   1 O   1s  :    -0.23) (   1 O   2s  :     0.80) (   3 H   1s  :     0.19)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.67106 a.u.                                                                  
               (   1 O   1p-1:     0.32) (   1 O   1p0 :    -0.52) (   2 H   1s  :     0.44)                              
               (   3 H   1s  :    -0.42)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.45248 a.u.                                                                  
               (   1 O   2s  :    -0.53) (   1 O   1p-1:     0.68) (   1 O   1p0 :     0.45)                              
               (   2 H   1s  :     0.27) (   3 H   1s  :     0.20)                                                        
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 1.998 Energy:   -0.39729 a.u.                                                                  
               (   1 O   1p+1:     1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.002 Energy:    0.67628 a.u.                                                                  
               (   1 O   2s  :    -1.06) (   1 O   1p-1:    -0.59) (   1 O   1p0 :    -0.40)                              
               (   2 H   1s  :     0.84) (   3 H   1s  :     0.90)                                                        
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.87528 a.u.                                                                  
               (   1 O   2s  :     0.23) (   1 O   1p-1:    -0.56) (   1 O   1p0 :     0.91)                              
               (   2 H   1s  :     0.81) (   3 H   1s  :    -1.06)                                                        
                                                                                                                          
                                                                                                                          
                                                Dipole moment for state 1                                                 
                                               ---------------------------                                                
                                                                                                                          
                                   X   :        -0.000000 a.u.        -0.000000 Debye                                     
                                   Y   :         0.565209 a.u.         1.436617 Debye                                     
                                   Z   :         0.419788 a.u.         1.066995 Debye                                     
                                 Total :         0.704047 a.u.         1.789510 Debye                                     
                                                                                                                          
                                                                                                                          
Total MCSCF time: 00:00:00
* Info * Reading basis set from file: /home/thomas/miniconda3/envs/echem/lib/python3.10/site-packages/veloxchem/basis/STO-3G
                                                                                                                          
                                              Molecular Basis (Atomic Basis)                                              
                                             ================================                                             
                                                                                                                          
                               Basis: STO-3G                                                                              
                                                                                                                          
                               Atom Contracted GTOs           Primitive GTOs                                              
                                                                                                                          
                                O   (2S,1P)                   (6S,3P)                                                     
                                H   (1S)                      (3S)                                                        
                                                                                                                          
                               Contracted Basis Functions : 7                                                             
                               Primitive Basis Functions  : 21                                                            
                                                                                                                          
                                                                                                                          
                                            Self Consistent Field Driver Setup                                            
                                           ====================================                                           
                                                                                                                          
                   Wave Function Model             : Spin-Restricted Hartree-Fock                                         
                   Initial Guess Model             : Superposition of Atomic Densities                                    
                   Convergence Accelerator         : Two Level Direct Inversion of Iterative Subspace                     
                   Max. Number of Iterations       : 200                                                                  
                   Max. Number of Error Vectors    : 10                                                                   
                   Convergence Threshold           : 1.0e-06                                                              
                   ERI Screening Scheme            : Cauchy Schwarz + Density                                             
                   ERI Screening Mode              : Dynamic                                                              
                   ERI Screening Threshold         : 1.0e-12                                                              
                   Linear Dependence Threshold     : 1.0e-06                                                              
                                                                                                                          
* Info * Nuclear repulsion energy: 9.5100891999 a.u.                                                                      
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.00 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -74.951107391799 a.u. Time: 0.02 sec.                                  
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1       -74.951107393386    0.0000000000      0.00002210      0.00000475      0.00000000                
                  2       -74.951107393536   -0.0000000001      0.00000746      0.00000151      0.00001842                
                  3       -74.951107393557   -0.0000000000      0.00000035      0.00000007      0.00001006                
                                                                                                                          
               *** SCF converged in 3 iterations. Time: 0.01 sec.                                                         
                                                                                                                          
               Spin-Restricted Hartree-Fock:                                                                              
               -----------------------------                                                                              
               Total Energy                       :      -74.9511073936 a.u.                                              
               Electronic Energy                  :      -84.4611965934 a.u.                                              
               Nuclear Repulsion Energy           :        9.5100891999 a.u.                                              
               ------------------------------------                                                                       
               Gradient Norm                      :        0.0000003482 a.u.                                              
                                                                                                                          
                                                                                                                          
               Ground State Information                                                                                   
               ------------------------                                                                                   
               Charge of Molecule            :  0.0                                                                       
               Multiplicity (2S+1)           :  1.0                                                                       
               Magnetic Quantum Number (M_S) :  0.0                                                                       
                                                                                                                          
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.23097 a.u.                                                                  
               (   1 O   1s  :     0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.27988 a.u.                                                                  
               (   1 O   1s  :     0.23) (   1 O   2s  :    -0.82) (   2 H   1s  :    -0.15)                              
               (   3 H   1s  :    -0.17)                                                                                  
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.64311 a.u.                                                                  
               (   1 O   1p-1:     0.33) (   1 O   1p0 :    -0.50) (   2 H   1s  :     0.44)                              
               (   3 H   1s  :    -0.44)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.44479 a.u.                                                                  
               (   1 O   2s  :    -0.53) (   1 O   1p-1:     0.66) (   1 O   1p0 :     0.45)                              
               (   2 H   1s  :     0.27) (   3 H   1s  :     0.25)                                                        
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.38991 a.u.                                                                  
               (   1 O   1p+1:     1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.62457 a.u.                                                                  
               (   1 O   2s  :    -0.94) (   1 O   1p-1:    -0.67) (   1 O   1p0 :    -0.28)                              
               (   2 H   1s  :     0.93) (   3 H   1s  :     0.69)                                                        
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.80222 a.u.                                                                  
               (   1 O   2s  :    -0.21) (   1 O   1p-1:     0.48) (   1 O   1p0 :    -0.90)                              
               (   2 H   1s  :    -0.70) (   3 H   1s  :     1.02)                                                        
                                                                                                                          
                                                                                                                          
                          Multi-Configurational Self-Consistent Field Driver
                         ====================================================
                                                                                                                          
        ╭────────────────────────────────────╮
        │          Driver settings           │
        ╰────────────────────────────────────╯
          State-specific calculation
          Max. iterations         : 50
          BFGS window             : 5
          Convergence thresholds:
            - Energy change       : 1e-08
            - Gradient norm       : 0.0001
                                                                                                                          
          Integrals in memory
                                                                                                                          
          Active space definition:
          ------------------------
Number of inactive (occupied) orbitals: 4
Number of active orbitals:              2
Number of virtual orbitals:             1

    This is a CASSCF wavefunction: CAS(2,2)

          CI expansion:
          -------------
Number of determinants:      3


                                                                                                                          
        MCSCF Iterations
        ----------------
                                                                                                                          
     Iter. | Average Energy | E. Change | Grad. Norm | CI Iter. |   Time
     ---------------------------------------------------------------------
        1     -74.952348949     0.0e+00      4.6e-03          1   0:00:00
        2     -74.952373397    -2.4e-05      1.4e-03          1   0:00:00
        3     -74.952385956    -1.3e-05      1.3e-03          1   0:00:00
        4     -74.952386328    -3.7e-07      4.7e-04          1   0:00:00
        5     -74.952386382    -5.4e-08      2.5e-05          1   0:00:00
        6     -74.952386382    -1.4e-10      8.6e-06          1   0:00:00
                                                                                                                          
** Convergence reached in 6 iterations
                                                                                                                          
        Final results
        -------------
                                                                                                                          
                                                                                                                          
* State 1
- Energy: -74.95238638226549
- S^2   : 0.00  (multiplicity = 1.0 )
- Natural orbitals
1.99794 0.00206
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.23249 a.u.                                                                  
               (   1 O   1s  :     0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.28025 a.u.                                                                  
               (   1 O   1s  :     0.23) (   1 O   2s  :    -0.82) (   2 H   1s  :    -0.15)                              
               (   3 H   1s  :    -0.17)                                                                                  
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.64366 a.u.                                                                  
               (   1 O   1p-1:    -0.33) (   1 O   1p0 :     0.50) (   2 H   1s  :    -0.44)                              
               (   3 H   1s  :     0.44)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.44548 a.u.                                                                  
               (   1 O   2s  :    -0.53) (   1 O   1p-1:     0.66) (   1 O   1p0 :     0.45)                              
               (   2 H   1s  :     0.27) (   3 H   1s  :     0.25)                                                        
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 1.998 Energy:   -0.38998 a.u.                                                                  
               (   1 O   1p+1:    -1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.002 Energy:    0.62763 a.u.                                                                  
               (   1 O   2s  :     0.96) (   1 O   1p-1:     0.59) (   1 O   1p0 :     0.41)                              
               (   2 H   1s  :    -0.82) (   3 H   1s  :    -0.83)                                                        
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.79799 a.u.                                                                  
               (   1 O   1p-1:     0.57) (   1 O   1p0 :    -0.85) (   2 H   1s  :    -0.83)                              
               (   3 H   1s  :     0.91)                                                                                  
                                                                                                                          
                                                                                                                          
                                                Dipole moment for state 1                                                 
                                               ---------------------------                                                
                                                                                                                          
                                   X   :        -0.000000 a.u.        -0.000000 Debye                                     
                                   Y   :         0.550595 a.u.         1.399474 Debye                                     
                                   Z   :         0.398777 a.u.         1.013591 Debye                                     
                                 Total :         0.679837 a.u.         1.727974 Debye                                     
                                                                                                                          
                                                                                                                          
Total MCSCF time: 00:00:00
* Info * Reading basis set from file: /home/thomas/miniconda3/envs/echem/lib/python3.10/site-packages/veloxchem/basis/STO-3G
                                                                                                                          
                                              Molecular Basis (Atomic Basis)                                              
                                             ================================                                             
                                                                                                                          
                               Basis: STO-3G                                                                              
                                                                                                                          
                               Atom Contracted GTOs           Primitive GTOs                                              
                                                                                                                          
                                O   (2S,1P)                   (6S,3P)                                                     
                                H   (1S)                      (3S)                                                        
                                                                                                                          
                               Contracted Basis Functions : 7                                                             
                               Primitive Basis Functions  : 21                                                            
                                                                                                                          
                                                                                                                          
                                            Self Consistent Field Driver Setup                                            
                                           ====================================                                           
                                                                                                                          
                   Wave Function Model             : Spin-Restricted Hartree-Fock                                         
                   Initial Guess Model             : Superposition of Atomic Densities                                    
                   Convergence Accelerator         : Two Level Direct Inversion of Iterative Subspace                     
                   Max. Number of Iterations       : 200                                                                  
                   Max. Number of Error Vectors    : 10                                                                   
                   Convergence Threshold           : 1.0e-06                                                              
                   ERI Screening Scheme            : Cauchy Schwarz + Density                                             
                   ERI Screening Mode              : Dynamic                                                              
                   ERI Screening Threshold         : 1.0e-12                                                              
                   Linear Dependence Threshold     : 1.0e-06                                                              
                                                                                                                          
* Info * Nuclear repulsion energy: 9.2533662788 a.u.                                                                      
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.00 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -74.959294729176 a.u. Time: 0.02 sec.                                  
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1       -74.959294731276    0.0000000000      0.00002652      0.00000641      0.00000000                
                  2       -74.959294731494   -0.0000000002      0.00000888      0.00000203      0.00002222                
                  3       -74.959294731525   -0.0000000000      0.00000049      0.00000011      0.00001223                
                                                                                                                          
               *** SCF converged in 3 iterations. Time: 0.01 sec.                                                         
                                                                                                                          
               Spin-Restricted Hartree-Fock:                                                                              
               -----------------------------                                                                              
               Total Energy                       :      -74.9592947315 a.u.                                              
               Electronic Energy                  :      -84.2126610104 a.u.                                              
               Nuclear Repulsion Energy           :        9.2533662788 a.u.                                              
               ------------------------------------                                                                       
               Gradient Norm                      :        0.0000004855 a.u.                                              
                                                                                                                          
                                                                                                                          
               Ground State Information                                                                                   
               ------------------------                                                                                   
               Charge of Molecule            :  0.0                                                                       
               Multiplicity (2S+1)           :  1.0                                                                       
               Magnetic Quantum Number (M_S) :  0.0                                                                       
                                                                                                                          
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.23339 a.u.                                                                  
               (   1 O   1s  :    -0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.26583 a.u.                                                                  
               (   1 O   1s  :     0.23) (   1 O   2s  :    -0.83) (   2 H   1s  :    -0.16)                              
               (   3 H   1s  :    -0.16)                                                                                  
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.62936 a.u.                                                                  
               (   1 O   1p-1:    -0.35) (   1 O   1p0 :     0.49) (   2 H   1s  :    -0.44)                              
               (   3 H   1s  :     0.44)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.44172 a.u.                                                                  
               (   1 O   2s  :    -0.52) (   1 O   1p-1:     0.65) (   1 O   1p0 :     0.46)                              
               (   2 H   1s  :     0.27) (   3 H   1s  :     0.27)                                                        
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.38767 a.u.                                                                  
               (   1 O   1p+1:     1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.60306 a.u.                                                                  
               (   1 O   2s  :    -0.91) (   1 O   1p-1:    -0.58) (   1 O   1p0 :    -0.41)                              
               (   2 H   1s  :     0.81) (   3 H   1s  :     0.81)                                                        
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.76612 a.u.                                                                  
               (   1 O   1p-1:     0.58) (   1 O   1p0 :    -0.82) (   2 H   1s  :    -0.84)                              
               (   3 H   1s  :     0.84)                                                                                  
                                                                                                                          
                                                                                                                          
                          Multi-Configurational Self-Consistent Field Driver
                         ====================================================
                                                                                                                          
        ╭────────────────────────────────────╮
        │          Driver settings           │
        ╰────────────────────────────────────╯
          State-specific calculation
          Max. iterations         : 50
          BFGS window             : 5
          Convergence thresholds:
            - Energy change       : 1e-08
            - Gradient norm       : 0.0001
                                                                                                                          
          Integrals in memory
                                                                                                                          
          Active space definition:
          ------------------------
Number of inactive (occupied) orbitals: 4
Number of active orbitals:              2
Number of virtual orbitals:             1

    This is a CASSCF wavefunction: CAS(2,2)

          CI expansion:
          -------------
Number of determinants:      3


                                                                                                                          
        MCSCF Iterations
        ----------------
                                                                                                                          
     Iter. | Average Energy | E. Change | Grad. Norm | CI Iter. |   Time
     ---------------------------------------------------------------------
        1     -74.960569292     0.0e+00      4.5e-03          1   0:00:00
        2     -74.960574440    -5.1e-06      1.2e-03          1   0:00:00
        3     -74.960574754    -3.1e-07      7.9e-05          1   0:00:00
        4     -74.960574755    -1.2e-09      2.5e-05          1   0:00:00
                                                                                                                          
** Convergence reached in 4 iterations
                                                                                                                          
        Final results
        -------------
                                                                                                                          
                                                                                                                          
* State 1
- Energy: -74.96057475512832
- S^2   : 0.00  (multiplicity = 1.0 )
- Natural orbitals
1.99785 0.00215
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.23495 a.u.                                                                  
               (   1 O   1s  :    -0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.26621 a.u.                                                                  
               (   1 O   1s  :     0.23) (   1 O   2s  :    -0.83) (   2 H   1s  :    -0.16)                              
               (   3 H   1s  :    -0.16)                                                                                  
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.62992 a.u.                                                                  
               (   1 O   1p-1:    -0.35) (   1 O   1p0 :     0.49) (   2 H   1s  :    -0.44)                              
               (   3 H   1s  :     0.44)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.44241 a.u.                                                                  
               (   1 O   2s  :    -0.52) (   1 O   1p-1:     0.65) (   1 O   1p0 :     0.46)                              
               (   2 H   1s  :     0.27) (   3 H   1s  :     0.27)                                                        
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 1.998 Energy:   -0.38774 a.u.                                                                  
               (   1 O   1p+1:    -1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.002 Energy:    0.60235 a.u.                                                                  
               (   1 O   2s  :     0.91) (   1 O   1p-1:     0.58) (   1 O   1p0 :     0.41)                              
               (   2 H   1s  :    -0.81) (   3 H   1s  :    -0.81)                                                        
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.76562 a.u.                                                                  
               (   1 O   1p-1:     0.58) (   1 O   1p0 :    -0.82) (   2 H   1s  :    -0.84)                              
               (   3 H   1s  :     0.84)                                                                                  
                                                                                                                          
                                                                                                                          
                                                Dipole moment for state 1                                                 
                                               ---------------------------                                                
                                                                                                                          
                                   X   :        -0.000000 a.u.        -0.000000 Debye                                     
                                   Y   :         0.545362 a.u.         1.386173 Debye                                     
                                   Z   :         0.385629 a.u.         0.980172 Debye                                     
                                 Total :         0.667930 a.u.         1.697708 Debye                                     
                                                                                                                          
                                                                                                                          
Total MCSCF time: 00:00:00
* Info * Reading basis set from file: /home/thomas/miniconda3/envs/echem/lib/python3.10/site-packages/veloxchem/basis/STO-3G
                                                                                                                          
                                              Molecular Basis (Atomic Basis)                                              
                                             ================================                                             
                                                                                                                          
                               Basis: STO-3G                                                                              
                                                                                                                          
                               Atom Contracted GTOs           Primitive GTOs                                              
                                                                                                                          
                                O   (2S,1P)                   (6S,3P)                                                     
                                H   (1S)                      (3S)                                                        
                                                                                                                          
                               Contracted Basis Functions : 7                                                             
                               Primitive Basis Functions  : 21                                                            
                                                                                                                          
                                                                                                                          
                                            Self Consistent Field Driver Setup                                            
                                           ====================================                                           
                                                                                                                          
                   Wave Function Model             : Spin-Restricted Hartree-Fock                                         
                   Initial Guess Model             : Superposition of Atomic Densities                                    
                   Convergence Accelerator         : Two Level Direct Inversion of Iterative Subspace                     
                   Max. Number of Iterations       : 200                                                                  
                   Max. Number of Error Vectors    : 10                                                                   
                   Convergence Threshold           : 1.0e-06                                                              
                   ERI Screening Scheme            : Cauchy Schwarz + Density                                             
                   ERI Screening Mode              : Dynamic                                                              
                   ERI Screening Threshold         : 1.0e-12                                                              
                   Linear Dependence Threshold     : 1.0e-06                                                              
                                                                                                                          
* Info * Nuclear repulsion energy: 8.6203186612 a.u.                                                                      
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.00 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -74.947250973879 a.u. Time: 0.05 sec.                                  
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1       -74.947250981138    0.0000000000      0.00006046      0.00001095      0.00000000                
                  2       -74.947250982569   -0.0000000014      0.00001394      0.00000251      0.00006130                
                  3       -74.947250982655   -0.0000000001      0.00000159      0.00000036      0.00001805                
                  4       -74.947250982655   -0.0000000000      0.00000011      0.00000002      0.00000116                
                                                                                                                          
               *** SCF converged in 4 iterations. Time: 0.02 sec.                                                         
                                                                                                                          
               Spin-Restricted Hartree-Fock:                                                                              
               -----------------------------                                                                              
               Total Energy                       :      -74.9472509827 a.u.                                              
               Electronic Energy                  :      -83.5675696438 a.u.                                              
               Nuclear Repulsion Energy           :        8.6203186612 a.u.                                              
               ------------------------------------                                                                       
               Gradient Norm                      :        0.0000001106 a.u.                                              
                                                                                                                          
                                                                                                                          
               Ground State Information                                                                                   
               ------------------------                                                                                   
               Charge of Molecule            :  0.0                                                                       
               Multiplicity (2S+1)           :  1.0                                                                       
               Magnetic Quantum Number (M_S) :  0.0                                                                       
                                                                                                                          
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.24331 a.u.                                                                  
               (   1 O   1s  :     0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.23684 a.u.                                                                  
               (   1 O   1s  :     0.24) (   1 O   2s  :    -0.85) (   2 H   1s  :    -0.18)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.59041 a.u.                                                                  
               (   1 O   1p-1:    -0.41) (   1 O   1p0 :     0.44) (   2 H   1s  :    -0.45)                              
               (   3 H   1s  :     0.43)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.43151 a.u.                                                                  
               (   1 O   2s  :    -0.49) (   1 O   1p-1:     0.60) (   1 O   1p0 :     0.49)                              
               (   2 H   1s  :     0.24) (   3 H   1s  :     0.35)                                                        
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.38490 a.u.                                                                  
               (   1 O   1p+1:    -1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.50463 a.u.                                                                  
               (   1 O   2s  :    -0.69) (   1 O   1p-1:    -0.34) (   1 O   1p0 :    -0.66)                              
               (   2 H   1s  :     0.44) (   3 H   1s  :     0.94)                                                        
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.71372 a.u.                                                                  
               (   1 O   2s  :     0.41) (   1 O   1p-1:     0.76) (   1 O   1p0 :    -0.58)                              
               (   2 H   1s  :    -1.08) (   3 H   1s  :     0.41)                                                        
                                                                                                                          
                                                                                                                          
                          Multi-Configurational Self-Consistent Field Driver
                         ====================================================
                                                                                                                          
        ╭────────────────────────────────────╮
        │          Driver settings           │
        ╰────────────────────────────────────╯
          State-specific calculation
          Max. iterations         : 50
          BFGS window             : 5
          Convergence thresholds:
            - Energy change       : 1e-08
            - Gradient norm       : 0.0001
                                                                                                                          
          Integrals in memory
                                                                                                                          
          Active space definition:
          ------------------------
Number of inactive (occupied) orbitals: 4
Number of active orbitals:              2
Number of virtual orbitals:             1

    This is a CASSCF wavefunction: CAS(2,2)

          CI expansion:
          -------------
Number of determinants:      3


                                                                                                                          
        MCSCF Iterations
        ----------------
                                                                                                                          
     Iter. | Average Energy | E. Change | Grad. Norm | CI Iter. |   Time
     ---------------------------------------------------------------------
        1     -74.948389137     0.0e+00      4.3e-03          1   0:00:00
        2     -74.948457122    -6.8e-05      1.7e-03          1   0:00:00
        3     -74.948506244    -4.9e-05      4.2e-03          1   0:00:00
        4     -74.948528009    -2.2e-05      6.3e-04          1   0:00:00
        5     -74.948528185    -1.8e-07      2.8e-04          1   0:00:00
        6     -74.948528203    -1.8e-08      3.6e-05          1   0:00:00
        7     -74.948528204    -4.4e-10      9.2e-06          1   0:00:00
                                                                                                                          
** Convergence reached in 7 iterations
                                                                                                                          
        Final results
        -------------
                                                                                                                          
                                                                                                                          
* State 1
- Energy: -74.94852820355517
- S^2   : 0.00  (multiplicity = 1.0 )
- Natural orbitals
1.99756 0.00244
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.24501 a.u.                                                                  
               (   1 O   1s  :    -0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.23731 a.u.                                                                  
               (   1 O   1s  :     0.24) (   1 O   2s  :    -0.85) (   2 H   1s  :    -0.18)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.59103 a.u.                                                                  
               (   1 O   1p-1:    -0.41) (   1 O   1p0 :     0.44) (   2 H   1s  :    -0.45)                              
               (   3 H   1s  :     0.43)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.43222 a.u.                                                                  
               (   1 O   2s  :     0.49) (   1 O   1p-1:    -0.60) (   1 O   1p0 :    -0.49)                              
               (   2 H   1s  :    -0.24) (   3 H   1s  :    -0.35)                                                        
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 1.998 Energy:   -0.38497 a.u.                                                                  
               (   1 O   1p+1:     1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.002 Energy:    0.52504 a.u.                                                                  
               (   1 O   2s  :     0.79) (   1 O   1p-1:     0.56) (   1 O   1p0 :     0.44)                              
               (   2 H   1s  :    -0.76) (   3 H   1s  :    -0.76)                                                        
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.69197 a.u.                                                                  
               (   1 O   2s  :     0.16) (   1 O   1p-1:     0.61) (   1 O   1p0 :    -0.76)                              
               (   2 H   1s  :    -0.88) (   3 H   1s  :     0.69)                                                        
                                                                                                                          
                                                                                                                          
                                                Dipole moment for state 1                                                 
                                               ---------------------------                                                
                                                                                                                          
                                   X   :         0.000000 a.u.         0.000000 Debye                                     
                                   Y   :         0.535311 a.u.         1.360625 Debye                                     
                                   Z   :         0.340270 a.u.         0.864879 Debye                                     
                                 Total :         0.634304 a.u.         1.612240 Debye                                     
                                                                                                                          
                                                                                                                          
Total MCSCF time: 00:00:00
* Info * Reading basis set from file: /home/thomas/miniconda3/envs/echem/lib/python3.10/site-packages/veloxchem/basis/STO-3G
                                                                                                                          
                                              Molecular Basis (Atomic Basis)                                              
                                             ================================                                             
                                                                                                                          
                               Basis: STO-3G                                                                              
                                                                                                                          
                               Atom Contracted GTOs           Primitive GTOs                                              
                                                                                                                          
                                O   (2S,1P)                   (6S,3P)                                                     
                                H   (1S)                      (3S)                                                        
                                                                                                                          
                               Contracted Basis Functions : 7                                                             
                               Primitive Basis Functions  : 21                                                            
                                                                                                                          
                                                                                                                          
                                            Self Consistent Field Driver Setup                                            
                                           ====================================                                           
                                                                                                                          
                   Wave Function Model             : Spin-Restricted Hartree-Fock                                         
                   Initial Guess Model             : Superposition of Atomic Densities                                    
                   Convergence Accelerator         : Two Level Direct Inversion of Iterative Subspace                     
                   Max. Number of Iterations       : 200                                                                  
                   Max. Number of Error Vectors    : 10                                                                   
                   Convergence Threshold           : 1.0e-06                                                              
                   ERI Screening Scheme            : Cauchy Schwarz + Density                                             
                   ERI Screening Mode              : Dynamic                                                              
                   ERI Screening Threshold         : 1.0e-12                                                              
                   Linear Dependence Threshold     : 1.0e-06                                                              
                                                                                                                          
* Info * Nuclear repulsion energy: 7.9988271207 a.u.                                                                      
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.00 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -74.890314714543 a.u. Time: 0.02 sec.                                  
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1       -74.890314747186    0.0000000000      0.00014197      0.00002435      0.00000000                
                  2       -74.890314758258   -0.0000000111      0.00001785      0.00000501      0.00020530                
                  3       -74.890314758311   -0.0000000001      0.00000391      0.00000087      0.00000745                
                  4       -74.890314758316   -0.0000000000      0.00000027      0.00000006      0.00000328                
                                                                                                                          
               *** SCF converged in 4 iterations. Time: 0.02 sec.                                                         
                                                                                                                          
               Spin-Restricted Hartree-Fock:                                                                              
               -----------------------------                                                                              
               Total Energy                       :      -74.8903147583 a.u.                                              
               Electronic Energy                  :      -82.8891418791 a.u.                                              
               Nuclear Repulsion Energy           :        7.9988271207 a.u.                                              
               ------------------------------------                                                                       
               Gradient Norm                      :        0.0000002694 a.u.                                              
                                                                                                                          
                                                                                                                          
               Ground State Information                                                                                   
               ------------------------                                                                                   
               Charge of Molecule            :  0.0                                                                       
               Multiplicity (2S+1)           :  1.0                                                                       
               Magnetic Quantum Number (M_S) :  0.0                                                                       
                                                                                                                          
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.25675 a.u.                                                                  
               (   1 O   1s  :    -0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.21900 a.u.                                                                  
               (   1 O   1s  :    -0.24) (   1 O   2s  :     0.87) (   2 H   1s  :     0.20)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.55250 a.u.                                                                  
               (   1 O   2s  :    -0.30) (   1 O   1p-1:     0.52) (   1 O   1p0 :    -0.34)                              
               (   2 H   1s  :     0.48) (   3 H   1s  :    -0.36)                                                        
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.40888 a.u.                                                                  
               (   1 O   2s  :     0.40) (   1 O   1p-1:    -0.50) (   1 O   1p0 :    -0.56)                              
               (   2 H   1s  :    -0.17) (   3 H   1s  :    -0.48)                                                        
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.38682 a.u.                                                                  
               (   1 O   1p+1:     1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.37290 a.u.                                                                  
               (   1 O   2s  :    -0.47) (   1 O   1p-1:    -0.22) (   1 O   1p0 :    -0.71)                              
               (   2 H   1s  :     0.24) (   3 H   1s  :     0.88)                                                        
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.69116 a.u.                                                                  
               (   1 O   2s  :    -0.56) (   1 O   1p-1:    -0.81) (   1 O   1p0 :     0.43)                              
               (   2 H   1s  :     1.14) (   3 H   1s  :    -0.21)                                                        
                                                                                                                          
                                                                                                                          
                          Multi-Configurational Self-Consistent Field Driver
                         ====================================================
                                                                                                                          
        ╭────────────────────────────────────╮
        │          Driver settings           │
        ╰────────────────────────────────────╯
          State-specific calculation
          Max. iterations         : 50
          BFGS window             : 5
          Convergence thresholds:
            - Energy change       : 1e-08
            - Gradient norm       : 0.0001
                                                                                                                          
          Integrals in memory
                                                                                                                          
          Active space definition:
          ------------------------
Number of inactive (occupied) orbitals: 4
Number of active orbitals:              2
Number of virtual orbitals:             1

    This is a CASSCF wavefunction: CAS(2,2)

          CI expansion:
          -------------
Number of determinants:      3


                                                                                                                          
        MCSCF Iterations
        ----------------
                                                                                                                          
     Iter. | Average Energy | E. Change | Grad. Norm | CI Iter. |   Time
     ---------------------------------------------------------------------
        1     -74.891396443     0.0e+00      3.9e-03          1   0:00:00
        2     -74.891459132    -6.3e-05      1.8e-03          1   0:00:00
        3     -74.891496417    -3.7e-05      9.6e-03          1   0:00:00
        4     -74.891582028    -8.6e-05      1.7e-03          1   0:00:00
        5     -74.891583404    -1.4e-06      1.0e-03          1   0:00:00
        6     -74.891583650    -2.5e-07      2.0e-04          1   0:00:00
        7     -74.891583662    -1.3e-08      4.0e-05          1   0:00:00
        8     -74.891583663    -6.9e-10      2.0e-05          1   0:00:00
                                                                                                                          
** Convergence reached in 8 iterations
                                                                                                                          
        Final results
        -------------
                                                                                                                          
                                                                                                                          
* State 1
- Energy: -74.89158366315142
- S^2   : 0.00  (multiplicity = 1.0 )
- Natural orbitals
1.99710 0.00290
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.25877 a.u.                                                                  
               (   1 O   1s  :    -0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.21969 a.u.                                                                  
               (   1 O   1s  :     0.24) (   1 O   2s  :    -0.87) (   2 H   1s  :    -0.20)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.55328 a.u.                                                                  
               (   1 O   2s  :    -0.30) (   1 O   1p-1:     0.52) (   1 O   1p0 :    -0.34)                              
               (   2 H   1s  :     0.48) (   3 H   1s  :    -0.36)                                                        
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.40960 a.u.                                                                  
               (   1 O   2s  :    -0.40) (   1 O   1p-1:     0.50) (   1 O   1p0 :     0.56)                              
               (   2 H   1s  :     0.17) (   3 H   1s  :     0.48)                                                        
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 1.997 Energy:   -0.38696 a.u.                                                                  
               (   1 O   1p+1:    -1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.003 Energy:    0.42335 a.u.                                                                  
               (   1 O   2s  :     0.65) (   1 O   1p-1:     0.53) (   1 O   1p0 :     0.48)                              
               (   2 H   1s  :    -0.68) (   3 H   1s  :    -0.72)                                                        
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.63911 a.u.                                                                  
               (   1 O   2s  :    -0.32) (   1 O   1p-1:    -0.65) (   1 O   1p0 :     0.68)                              
               (   2 H   1s  :     0.94) (   3 H   1s  :    -0.54)                                                        
                                                                                                                          
                                                                                                                          
                                                Dipole moment for state 1                                                 
                                               ---------------------------                                                
                                                                                                                          
                                   X   :         0.000000 a.u.         0.000000 Debye                                     
                                   Y   :         0.529284 a.u.         1.345306 Debye                                     
                                   Z   :         0.271140 a.u.         0.689170 Debye                                     
                                 Total :         0.594692 a.u.         1.511557 Debye                                     
                                                                                                                          
                                                                                                                          
Total MCSCF time: 00:00:00
* Info * Reading basis set from file: /home/thomas/miniconda3/envs/echem/lib/python3.10/site-packages/veloxchem/basis/STO-3G
                                                                                                                          
                                              Molecular Basis (Atomic Basis)                                              
                                             ================================                                             
                                                                                                                          
                               Basis: STO-3G                                                                              
                                                                                                                          
                               Atom Contracted GTOs           Primitive GTOs                                              
                                                                                                                          
                                O   (2S,1P)                   (6S,3P)                                                     
                                H   (1S)                      (3S)                                                        
                                                                                                                          
                               Contracted Basis Functions : 7                                                             
                               Primitive Basis Functions  : 21                                                            
                                                                                                                          
                                                                                                                          
                                            Self Consistent Field Driver Setup                                            
                                           ====================================                                           
                                                                                                                          
                   Wave Function Model             : Spin-Restricted Hartree-Fock                                         
                   Initial Guess Model             : Superposition of Atomic Densities                                    
                   Convergence Accelerator         : Two Level Direct Inversion of Iterative Subspace                     
                   Max. Number of Iterations       : 200                                                                  
                   Max. Number of Error Vectors    : 10                                                                   
                   Convergence Threshold           : 1.0e-06                                                              
                   ERI Screening Scheme            : Cauchy Schwarz + Density                                             
                   ERI Screening Mode              : Dynamic                                                              
                   ERI Screening Threshold         : 1.0e-12                                                              
                   Linear Dependence Threshold     : 1.0e-06                                                              
                                                                                                                          
* Info * Nuclear repulsion energy: 7.5395732848 a.u.                                                                      
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.00 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -74.820748583254 a.u. Time: 0.02 sec.                                  
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1       -74.820748697856    0.0000000000      0.00026411      0.00004348      0.00000000                
                  2       -74.820748745254   -0.0000000474      0.00008006      0.00002170      0.00039160                
                  3       -74.820748747305   -0.0000000021      0.00000755      0.00000219      0.00006846                
                  4       -74.820748747316   -0.0000000000      0.00000035      0.00000008      0.00000419                
                                                                                                                          
               *** SCF converged in 4 iterations. Time: 0.02 sec.                                                         
                                                                                                                          
               Spin-Restricted Hartree-Fock:                                                                              
               -----------------------------                                                                              
               Total Energy                       :      -74.8207487473 a.u.                                              
               Electronic Energy                  :      -82.3603220321 a.u.                                              
               Nuclear Repulsion Energy           :        7.5395732848 a.u.                                              
               ------------------------------------                                                                       
               Gradient Norm                      :        0.0000003470 a.u.                                              
                                                                                                                          
                                                                                                                          
               Ground State Information                                                                                   
               ------------------------                                                                                   
               Charge of Molecule            :  0.0                                                                       
               Multiplicity (2S+1)           :  1.0                                                                       
               Magnetic Quantum Number (M_S) :  0.0                                                                       
                                                                                                                          
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.26675 a.u.                                                                  
               (   1 O   1s  :    -0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.21338 a.u.                                                                  
               (   1 O   1s  :     0.24) (   1 O   2s  :    -0.88) (   2 H   1s  :    -0.20)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.53488 a.u.                                                                  
               (   1 O   2s  :     0.42) (   1 O   1p-1:    -0.60) (   1 O   1p0 :     0.25)                              
               (   2 H   1s  :    -0.50) (   3 H   1s  :     0.25)                                                        
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.39126 a.u.                                                                  
               (   1 O   1p+1:     1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.37376 a.u.                                                                  
               (   1 O   2s  :     0.28) (   1 O   1p-1:    -0.38) (   1 O   1p0 :    -0.61)                              
               (   3 H   1s  :    -0.58)                                                                                  
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.27265 a.u.                                                                  
               (   1 O   2s  :     0.33) (   1 O   1p-1:     0.19) (   1 O   1p0 :     0.71)                              
               (   2 H   1s  :    -0.16) (   3 H   1s  :    -0.82)                                                        
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.67914 a.u.                                                                  
               (   1 O   2s  :     0.60) (   1 O   1p-1:     0.82) (   1 O   1p0 :    -0.37)                              
               (   2 H   1s  :    -1.15)                                                                                  
                                                                                                                          
                                                                                                                          
                          Multi-Configurational Self-Consistent Field Driver
                         ====================================================
                                                                                                                          
        ╭────────────────────────────────────╮
        │          Driver settings           │
        ╰────────────────────────────────────╯
          State-specific calculation
          Max. iterations         : 50
          BFGS window             : 5
          Convergence thresholds:
            - Energy change       : 1e-08
            - Gradient norm       : 0.0001
                                                                                                                          
          Integrals in memory
                                                                                                                          
          Active space definition:
          ------------------------
Number of inactive (occupied) orbitals: 4
Number of active orbitals:              2
Number of virtual orbitals:             1

    This is a CASSCF wavefunction: CAS(2,2)

          CI expansion:
          -------------
Number of determinants:      3


                                                                                                                          
        MCSCF Iterations
        ----------------
                                                                                                                          
     Iter. | Average Energy | E. Change | Grad. Norm | CI Iter. |   Time
     ---------------------------------------------------------------------
        1     -74.882527473     0.0e+00      1.1e-01          1   0:00:00
        2     -74.897532702    -1.5e-02      3.2e-02          1   0:00:00
        3     -74.899246178    -1.7e-03      1.8e-02          1   0:00:00
        4     -74.899382126    -1.4e-04      7.5e-03          1   0:00:00
        5     -74.899429106    -4.7e-05      2.5e-03          1   0:00:00
        6     -74.899434654    -5.5e-06      1.2e-03          1   0:00:00
        7     -74.899435327    -6.7e-07      3.8e-04          1   0:00:00
        8     -74.899435422    -9.4e-08      2.1e-04          1   0:00:00
        9     -74.899435440    -1.9e-08      5.8e-05          1   0:00:00
       10     -74.899435442    -1.1e-09      1.2e-05          1   0:00:00
                                                                                                                          
** Convergence reached in 10 iterations
                                                                                                                          
        Final results
        -------------
                                                                                                                          
                                                                                                                          
* State 1
- Energy: -74.89943544157018
- S^2   : 0.00  (multiplicity = 1.0 )
- Natural orbitals
1.79682 0.20318
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.27910 a.u.                                                                  
               (   1 O   1s  :    -0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.21811 a.u.                                                                  
               (   1 O   1s  :    -0.24) (   1 O   2s  :     0.89) (   2 H   1s  :     0.21)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.53226 a.u.                                                                  
               (   1 O   2s  :     0.49) (   1 O   1p-1:    -0.68) (   2 H   1s  :    -0.50)                              
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.40293 a.u.                                                                  
               (   1 O   1p+1:     1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 1.797 Energy:   -0.35223 a.u.                                                                  
               (   1 O   1p-1:     0.20) (   1 O   1p0 :     0.63) (   3 H   1s  :     0.64)                              
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.203 Energy:    0.24232 a.u.                                                                  
               (   1 O   2s  :    -0.25) (   1 O   1p0 :    -0.75) (   3 H   1s  :     0.82)                              
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.66509 a.u.                                                                  
               (   1 O   2s  :     0.63) (   1 O   1p-1:     0.83) (   1 O   1p0 :    -0.30)                              
               (   2 H   1s  :    -1.16)                                                                                  
                                                                                                                          
                                                                                                                          
                                                Dipole moment for state 1                                                 
                                               ---------------------------                                                
                                                                                                                          
                                   X   :         0.000000 a.u.         0.000000 Debye                                     
                                   Y   :         0.522347 a.u.         1.327674 Debye                                     
                                   Z   :         0.048867 a.u.         0.124209 Debye                                     
                                 Total :         0.524628 a.u.         1.333472 Debye                                     
                                                                                                                          
                                                                                                                          
Total MCSCF time: 00:00:00
* Info * Reading basis set from file: /home/thomas/miniconda3/envs/echem/lib/python3.10/site-packages/veloxchem/basis/STO-3G
                                                                                                                          
                                              Molecular Basis (Atomic Basis)                                              
                                             ================================                                             
                                                                                                                          
                               Basis: STO-3G                                                                              
                                                                                                                          
                               Atom Contracted GTOs           Primitive GTOs                                              
                                                                                                                          
                                O   (2S,1P)                   (6S,3P)                                                     
                                H   (1S)                      (3S)                                                        
                                                                                                                          
                               Contracted Basis Functions : 7                                                             
                               Primitive Basis Functions  : 21                                                            
                                                                                                                          
                                                                                                                          
                                            Self Consistent Field Driver Setup                                            
                                           ====================================                                           
                                                                                                                          
                   Wave Function Model             : Spin-Restricted Hartree-Fock                                         
                   Initial Guess Model             : Superposition of Atomic Densities                                    
                   Convergence Accelerator         : Two Level Direct Inversion of Iterative Subspace                     
                   Max. Number of Iterations       : 200                                                                  
                   Max. Number of Error Vectors    : 10                                                                   
                   Convergence Threshold           : 1.0e-06                                                              
                   ERI Screening Scheme            : Cauchy Schwarz + Density                                             
                   ERI Screening Mode              : Dynamic                                                              
                   ERI Screening Threshold         : 1.0e-12                                                              
                   Linear Dependence Threshold     : 1.0e-06                                                              
                                                                                                                          
* Info * Nuclear repulsion energy: 7.1860927234 a.u.                                                                      
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.00 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -74.752738771110 a.u. Time: 0.02 sec.                                  
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1       -74.752739005792    0.0000000000      0.00039094      0.00006232      0.00000000                
                  2       -74.752739106095   -0.0000001003      0.00026997      0.00005995      0.00057506                
                  3       -74.752739127892   -0.0000000218      0.00000716      0.00000145      0.00021464                
                  4       -74.752739127905   -0.0000000000      0.00000087      0.00000015      0.00000558                
                                                                                                                          
               *** SCF converged in 4 iterations. Time: 0.02 sec.                                                         
                                                                                                                          
               Spin-Restricted Hartree-Fock:                                                                              
               -----------------------------                                                                              
               Total Energy                       :      -74.7527391279 a.u.                                              
               Electronic Energy                  :      -81.9388318513 a.u.                                              
               Nuclear Repulsion Energy           :        7.1860927234 a.u.                                              
               ------------------------------------                                                                       
               Gradient Norm                      :        0.0000008685 a.u.                                              
                                                                                                                          
                                                                                                                          
               Ground State Information                                                                                   
               ------------------------                                                                                   
               Charge of Molecule            :  0.0                                                                       
               Multiplicity (2S+1)           :  1.0                                                                       
               Magnetic Quantum Number (M_S) :  0.0                                                                       
                                                                                                                          
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.27266 a.u.                                                                  
               (   1 O   1s  :    -0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.21267 a.u.                                                                  
               (   1 O   1s  :    -0.24) (   1 O   2s  :     0.88) (   2 H   1s  :     0.21)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.52948 a.u.                                                                  
               (   1 O   2s  :    -0.47) (   1 O   1p-1:     0.64) (   1 O   1p0 :    -0.20)                              
               (   2 H   1s  :     0.50) (   3 H   1s  :    -0.17)                                                        
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.39571 a.u.                                                                  
               (   1 O   1p+1:    -1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.33381 a.u.                                                                  
               (   1 O   2s  :     0.18) (   1 O   1p-1:    -0.31) (   1 O   1p0 :    -0.63)                              
               (   3 H   1s  :    -0.63)                                                                                  
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.19876 a.u.                                                                  
               (   1 O   2s  :    -0.24) (   1 O   1p-1:    -0.19) (   1 O   1p0 :    -0.71)                              
               (   3 H   1s  :     0.78)                                                                                  
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.67104 a.u.                                                                  
               (   1 O   2s  :     0.62) (   1 O   1p-1:     0.82) (   1 O   1p0 :    -0.34)                              
               (   2 H   1s  :    -1.15)                                                                                  
                                                                                                                          
                                                                                                                          
                          Multi-Configurational Self-Consistent Field Driver
                         ====================================================
                                                                                                                          
        ╭────────────────────────────────────╮
        │          Driver settings           │
        ╰────────────────────────────────────╯
          State-specific calculation
          Max. iterations         : 50
          BFGS window             : 5
          Convergence thresholds:
            - Energy change       : 1e-08
            - Gradient norm       : 0.0001
                                                                                                                          
          Integrals in memory
                                                                                                                          
          Active space definition:
          ------------------------
Number of inactive (occupied) orbitals: 4
Number of active orbitals:              2
Number of virtual orbitals:             1

    This is a CASSCF wavefunction: CAS(2,2)

          CI expansion:
          -------------
Number of determinants:      3


                                                                                                                          
        MCSCF Iterations
        ----------------
                                                                                                                          
     Iter. | Average Energy | E. Change | Grad. Norm | CI Iter. |   Time
     ---------------------------------------------------------------------
        1     -74.858330410     0.0e+00      1.1e-01          1   0:00:00
        2     -74.867278476    -8.9e-03      2.7e-02          1   0:00:00
        3     -74.867921857    -6.4e-04      8.3e-03          1   0:00:00
        4     -74.867949471    -2.8e-05      3.6e-03          1   0:00:00
        5     -74.867960562    -1.1e-05      1.6e-03          1   0:00:00
        6     -74.867961977    -1.4e-06      9.2e-04          1   0:00:00
        7     -74.867962386    -4.1e-07      3.0e-04          1   0:00:00
        8     -74.867962442    -5.6e-08      1.6e-04          1   0:00:00
        9     -74.867962453    -1.1e-08      4.5e-05          1   0:00:00
       10     -74.867962453    -6.2e-10      9.9e-06          1   0:00:00
                                                                                                                          
** Convergence reached in 10 iterations
                                                                                                                          
        Final results
        -------------
                                                                                                                          
                                                                                                                          
* State 1
- Energy: -74.86796245337779
- S^2   : 0.00  (multiplicity = 1.0 )
- Natural orbitals
1.65377 0.34623
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.28242 a.u.                                                                  
               (   1 O   1s  :    -0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.22059 a.u.                                                                  
               (   1 O   1s  :    -0.24) (   1 O   2s  :     0.89) (   2 H   1s  :     0.21)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.53574 a.u.                                                                  
               (   1 O   2s  :     0.50) (   1 O   1p-1:    -0.67) (   2 H   1s  :    -0.50)                              
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.40693 a.u.                                                                  
               (   1 O   1p+1:    -1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 1.654 Energy:   -0.27901 a.u.                                                                  
               (   1 O   1p-1:     0.22) (   1 O   1p0 :     0.63) (   3 H   1s  :     0.66)                              
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.346 Energy:    0.14819 a.u.                                                                  
               (   1 O   2s  :     0.17) (   1 O   1p-1:     0.17) (   1 O   1p0 :     0.73)                              
               (   3 H   1s  :    -0.78)                                                                                  
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.65961 a.u.                                                                  
               (   1 O   2s  :     0.63) (   1 O   1p-1:     0.83) (   1 O   1p0 :    -0.30)                              
               (   2 H   1s  :    -1.16)                                                                                  
                                                                                                                          
                                                                                                                          
                                                Dipole moment for state 1                                                 
                                               ---------------------------                                                
                                                                                                                          
                                   X   :        -0.000000 a.u.        -0.000000 Debye                                     
                                   Y   :         0.510293 a.u.         1.297034 Debye                                     
                                   Z   :        -0.051029 a.u.        -0.129702 Debye                                     
                                 Total :         0.512838 a.u.         1.303503 Debye                                     
                                                                                                                          
                                                                                                                          
Total MCSCF time: 00:00:00
* Info * Reading basis set from file: /home/thomas/miniconda3/envs/echem/lib/python3.10/site-packages/veloxchem/basis/STO-3G
                                                                                                                          
                                              Molecular Basis (Atomic Basis)                                              
                                             ================================                                             
                                                                                                                          
                               Basis: STO-3G                                                                              
                                                                                                                          
                               Atom Contracted GTOs           Primitive GTOs                                              
                                                                                                                          
                                O   (2S,1P)                   (6S,3P)                                                     
                                H   (1S)                      (3S)                                                        
                                                                                                                          
                               Contracted Basis Functions : 7                                                             
                               Primitive Basis Functions  : 21                                                            
                                                                                                                          
                                                                                                                          
                                            Self Consistent Field Driver Setup                                            
                                           ====================================                                           
                                                                                                                          
                   Wave Function Model             : Spin-Restricted Hartree-Fock                                         
                   Initial Guess Model             : Superposition of Atomic Densities                                    
                   Convergence Accelerator         : Two Level Direct Inversion of Iterative Subspace                     
                   Max. Number of Iterations       : 200                                                                  
                   Max. Number of Error Vectors    : 10                                                                   
                   Convergence Threshold           : 1.0e-06                                                              
                   ERI Screening Scheme            : Cauchy Schwarz + Density                                             
                   ERI Screening Mode              : Dynamic                                                              
                   ERI Screening Threshold         : 1.0e-12                                                              
                   Linear Dependence Threshold     : 1.0e-06                                                              
                                                                                                                          
* Info * Nuclear repulsion energy: 6.7857964358 a.u.                                                                      
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.00 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -74.665585583090 a.u. Time: 0.02 sec.                                  
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1       -74.665585646980    0.0000000000      0.00020258      0.00003503      0.00000000                
                  2       -74.665585685136   -0.0000000382      0.00008519      0.00001498      0.00041646                
                  3       -74.665585686714   -0.0000000016      0.00002712      0.00000402      0.00003430                
                  4       -74.665585686970   -0.0000000003      0.00000166      0.00000040      0.00002448                
                  5       -74.665585686971   -0.0000000000      0.00000025      0.00000005      0.00000169                
                                                                                                                          
               *** SCF converged in 5 iterations. Time: 0.02 sec.                                                         
                                                                                                                          
               Spin-Restricted Hartree-Fock:                                                                              
               -----------------------------                                                                              
               Total Energy                       :      -74.6655856870 a.u.                                              
               Electronic Energy                  :      -81.4513821228 a.u.                                              
               Nuclear Repulsion Energy           :        6.7857964358 a.u.                                              
               ------------------------------------                                                                       
               Gradient Norm                      :        0.0000002543 a.u.                                              
                                                                                                                          
                                                                                                                          
               Ground State Information                                                                                   
               ------------------------                                                                                   
               Charge of Molecule            :  0.0                                                                       
               Multiplicity (2S+1)           :  1.0                                                                       
               Magnetic Quantum Number (M_S) :  0.0                                                                       
                                                                                                                          
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.27543 a.u.                                                                  
               (   1 O   1s  :     0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.21368 a.u.                                                                  
               (   1 O   1s  :     0.24) (   1 O   2s  :    -0.89) (   2 H   1s  :    -0.21)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.52865 a.u.                                                                  
               (   1 O   2s  :    -0.50) (   1 O   1p-1:     0.65) (   1 O   1p0 :    -0.19)                              
               (   2 H   1s  :     0.50)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.40015 a.u.                                                                  
               (   1 O   1p+1:     1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.27895 a.u.                                                                  
               (   1 O   1p-1:    -0.26) (   1 O   1p0 :    -0.64) (   3 H   1s  :    -0.67)                              
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.12283 a.u.                                                                  
               (   1 O   1p-1:    -0.20) (   1 O   1p0 :    -0.70) (   3 H   1s  :     0.74)                              
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.66396 a.u.                                                                  
               (   1 O   2s  :     0.63) (   1 O   1p-1:     0.83) (   1 O   1p0 :    -0.31)                              
               (   2 H   1s  :    -1.16)                                                                                  
                                                                                                                          
                                                                                                                          
                          Multi-Configurational Self-Consistent Field Driver
                         ====================================================
                                                                                                                          
        ╭────────────────────────────────────╮
        │          Driver settings           │
        ╰────────────────────────────────────╯
          State-specific calculation
          Max. iterations         : 50
          BFGS window             : 5
          Convergence thresholds:
            - Energy change       : 1e-08
            - Gradient norm       : 0.0001
                                                                                                                          
          Integrals in memory
                                                                                                                          
          Active space definition:
          ------------------------
Number of inactive (occupied) orbitals: 4
Number of active orbitals:              2
Number of virtual orbitals:             1

    This is a CASSCF wavefunction: CAS(2,2)

          CI expansion:
          -------------
Number of determinants:      3


                                                                                                                          
        MCSCF Iterations
        ----------------
                                                                                                                          
     Iter. | Average Energy | E. Change | Grad. Norm | CI Iter. |   Time
     ---------------------------------------------------------------------
        1     -74.837060098     0.0e+00      8.1e-02          1   0:00:00
        2     -74.841104832    -4.0e-03      1.8e-02          1   0:00:00
        3     -74.841290679    -1.9e-04      5.3e-03          1   0:00:00
        4     -74.841309522    -1.9e-05      2.3e-03          1   0:00:00
        5     -74.841318130    -8.6e-06      1.5e-03          1   0:00:00
        6     -74.841320093    -2.0e-06      8.3e-04          1   0:00:00
        7     -74.841320473    -3.8e-07      2.6e-04          1   0:00:00
        8     -74.841320525    -5.2e-08      1.2e-04          1   0:00:00
        9     -74.841320532    -7.3e-09      3.4e-05          1   0:00:00
                                                                                                                          
** Convergence reached in 9 iterations
                                                                                                                          
        Final results
        -------------
                                                                                                                          
                                                                                                                          
* State 1
- Energy: -74.84132053218121
- S^2   : 0.00  (multiplicity = 1.0 )
- Natural orbitals
1.42192 0.57808
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.27837 a.u.                                                                  
               (   1 O   1s  :    -0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.21929 a.u.                                                                  
               (   1 O   1s  :     0.24) (   1 O   2s  :    -0.89) (   2 H   1s  :    -0.21)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.53501 a.u.                                                                  
               (   1 O   2s  :     0.51) (   1 O   1p-1:    -0.65) (   1 O   1p0 :     0.20)                              
               (   2 H   1s  :    -0.51)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.40726 a.u.                                                                  
               (   1 O   1p+1:     1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 1.422 Energy:   -0.19529 a.u.                                                                  
               (   1 O   1p-1:     0.23) (   1 O   1p0 :     0.64) (   3 H   1s  :     0.68)                              
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.578 Energy:    0.04821 a.u.                                                                  
               (   1 O   1p-1:     0.21) (   1 O   1p0 :     0.71) (   3 H   1s  :    -0.74)                              
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.65734 a.u.                                                                  
               (   1 O   2s  :     0.63) (   1 O   1p-1:     0.83) (   1 O   1p0 :    -0.30)                              
               (   2 H   1s  :    -1.16)                                                                                  
                                                                                                                          
                                                                                                                          
                                                Dipole moment for state 1                                                 
                                               ---------------------------                                                
                                                                                                                          
                                   X   :         0.000000 a.u.         0.000000 Debye                                     
                                   Y   :         0.494499 a.u.         1.256891 Debye                                     
                                   Z   :        -0.133290 a.u.        -0.338789 Debye                                     
                                 Total :         0.512148 a.u.         1.301750 Debye                                     
                                                                                                                          
                                                                                                                          
Total MCSCF time: 00:00:00
* Info * Reading basis set from file: /home/thomas/miniconda3/envs/echem/lib/python3.10/site-packages/veloxchem/basis/STO-3G
                                                                                                                          
                                              Molecular Basis (Atomic Basis)                                              
                                             ================================                                             
                                                                                                                          
                               Basis: STO-3G                                                                              
                                                                                                                          
                               Atom Contracted GTOs           Primitive GTOs                                              
                                                                                                                          
                                O   (2S,1P)                   (6S,3P)                                                     
                                H   (1S)                      (3S)                                                        
                                                                                                                          
                               Contracted Basis Functions : 7                                                             
                               Primitive Basis Functions  : 21                                                            
                                                                                                                          
                                                                                                                          
                                            Self Consistent Field Driver Setup                                            
                                           ====================================                                           
                                                                                                                          
                   Wave Function Model             : Spin-Restricted Hartree-Fock                                         
                   Initial Guess Model             : Superposition of Atomic Densities                                    
                   Convergence Accelerator         : Two Level Direct Inversion of Iterative Subspace                     
                   Max. Number of Iterations       : 200                                                                  
                   Max. Number of Error Vectors    : 10                                                                   
                   Convergence Threshold           : 1.0e-06                                                              
                   ERI Screening Scheme            : Cauchy Schwarz + Density                                             
                   ERI Screening Mode              : Dynamic                                                              
                   ERI Screening Threshold         : 1.0e-12                                                              
                   Linear Dependence Threshold     : 1.0e-06                                                              
                                                                                                                          
* Info * Nuclear repulsion energy: 6.3284422371 a.u.                                                                      
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.00 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -74.569858224801 a.u. Time: 0.02 sec.                                  
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1       -74.569858132118    0.0000000000      0.00521476      0.00150205      0.00000000                
                  2       -74.569865336724   -0.0000072046      0.00024001      0.00005100      0.00324201                
                  3       -74.569865350065   -0.0000000133      0.00002776      0.00000510      0.00013608                
                  4       -74.569865350828   -0.0000000008      0.00000342      0.00000063      0.00006083                
                  5       -74.569865350835   -0.0000000000      0.00000037      0.00000007      0.00000470                
                                                                                                                          
               *** SCF converged in 5 iterations. Time: 0.02 sec.                                                         
                                                                                                                          
               Spin-Restricted Hartree-Fock:                                                                              
               -----------------------------                                                                              
               Total Energy                       :      -74.5698653508 a.u.                                              
               Electronic Energy                  :      -80.8983075880 a.u.                                              
               Nuclear Repulsion Energy           :        6.3284422371 a.u.                                              
               ------------------------------------                                                                       
               Gradient Norm                      :        0.0000003666 a.u.                                              
                                                                                                                          
                                                                                                                          
               Ground State Information                                                                                   
               ------------------------                                                                                   
               Charge of Molecule            :  0.0                                                                       
               Multiplicity (2S+1)           :  1.0                                                                       
               Magnetic Quantum Number (M_S) :  0.0                                                                       
                                                                                                                          
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.27117 a.u.                                                                  
               (   1 O   1s  :     0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.21343 a.u.                                                                  
               (   1 O   1s  :     0.24) (   1 O   2s  :    -0.89) (   2 H   1s  :    -0.21)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.52855 a.u.                                                                  
               (   1 O   2s  :    -0.51) (   1 O   1p-1:     0.65) (   1 O   1p0 :    -0.20)                              
               (   2 H   1s  :     0.51)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.40147 a.u.                                                                  
               (   1 O   1p+1:    -1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.21527 a.u.                                                                  
               (   1 O   1p-1:    -0.24) (   1 O   1p0 :    -0.66) (   3 H   1s  :    -0.69)                              
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.05301 a.u.                                                                  
               (   1 O   1p-1:    -0.21) (   1 O   1p0 :    -0.68) (   3 H   1s  :     0.72)                              
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.66097 a.u.                                                                  
               (   1 O   2s  :     0.64) (   1 O   1p-1:     0.83) (   1 O   1p0 :    -0.30)                              
               (   2 H   1s  :    -1.16)                                                                                  
                                                                                                                          
                                                                                                                          
                          Multi-Configurational Self-Consistent Field Driver
                         ====================================================
                                                                                                                          
        ╭────────────────────────────────────╮
        │          Driver settings           │
        ╰────────────────────────────────────╯
          State-specific calculation
          Max. iterations         : 50
          BFGS window             : 5
          Convergence thresholds:
            - Energy change       : 1e-08
            - Gradient norm       : 0.0001
                                                                                                                          
          Integrals in memory
                                                                                                                          
          Active space definition:
          ------------------------
Number of inactive (occupied) orbitals: 4
Number of active orbitals:              2
Number of virtual orbitals:             1

    This is a CASSCF wavefunction: CAS(2,2)

          CI expansion:
          -------------
Number of determinants:      3


                                                                                                                          
        MCSCF Iterations
        ----------------
                                                                                                                          
     Iter. | Average Energy | E. Change | Grad. Norm | CI Iter. |   Time
     ---------------------------------------------------------------------
        1     -74.826789080     0.0e+00      4.4e-02          1   0:00:00
        2     -74.827882512    -1.1e-03      7.9e-03          1   0:00:00
        3     -74.827938436    -5.6e-05      3.9e-03          1   0:00:00
        4     -74.827970507    -3.2e-05      2.4e-03          1   0:00:00
        5     -74.827978667    -8.2e-06      1.5e-03          1   0:00:00
        6     -74.827980172    -1.5e-06      3.8e-04          1   0:00:00
        7     -74.827980256    -8.4e-08      9.4e-05          1   0:00:00
        8     -74.827980264    -8.1e-09      4.4e-05          1   0:00:00
                                                                                                                          
** Convergence reached in 8 iterations
                                                                                                                          
        Final results
        -------------
                                                                                                                          
                                                                                                                          
* State 1
- Energy: -74.8279802638826
- S^2   : 0.00  (multiplicity = 1.0 )
- Natural orbitals
1.16464 0.83536
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.27196 a.u.                                                                  
               (   1 O   1s  :     0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.21641 a.u.                                                                  
               (   1 O   1s  :    -0.24) (   1 O   2s  :     0.89) (   2 H   1s  :     0.21)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.53226 a.u.                                                                  
               (   1 O   2s  :     0.51) (   1 O   1p-1:    -0.64) (   1 O   1p0 :     0.22)                              
               (   2 H   1s  :    -0.51)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.40509 a.u.                                                                  
               (   1 O   1p+1:    -1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 1.165 Energy:   -0.12123 a.u.                                                                  
               (   1 O   1p-1:     0.24) (   1 O   1p0 :     0.65) (   3 H   1s  :     0.70)                              
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.835 Energy:   -0.03467 a.u.                                                                  
               (   1 O   1p-1:     0.23) (   1 O   1p0 :     0.68) (   3 H   1s  :    -0.72)                              
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.65779 a.u.                                                                  
               (   1 O   2s  :     0.64) (   1 O   1p-1:     0.83) (   1 O   1p0 :    -0.29)                              
               (   2 H   1s  :    -1.16)                                                                                  
                                                                                                                          
                                                                                                                          
                                                Dipole moment for state 1                                                 
                                               ---------------------------                                                
                                                                                                                          
                                   X   :        -0.000000 a.u.        -0.000000 Debye                                     
                                   Y   :         0.483999 a.u.         1.230203 Debye                                     
                                   Z   :        -0.166244 a.u.        -0.422549 Debye                                     
                                 Total :         0.511754 a.u.         1.300749 Debye                                     
                                                                                                                          
                                                                                                                          
Total MCSCF time: 00:00:00
* Info * Reading basis set from file: /home/thomas/miniconda3/envs/echem/lib/python3.10/site-packages/veloxchem/basis/STO-3G
                                                                                                                          
                                              Molecular Basis (Atomic Basis)                                              
                                             ================================                                             
                                                                                                                          
                               Basis: STO-3G                                                                              
                                                                                                                          
                               Atom Contracted GTOs           Primitive GTOs                                              
                                                                                                                          
                                O   (2S,1P)                   (6S,3P)                                                     
                                H   (1S)                      (3S)                                                        
                                                                                                                          
                               Contracted Basis Functions : 7                                                             
                               Primitive Basis Functions  : 21                                                            
                                                                                                                          
                                                                                                                          
                                            Self Consistent Field Driver Setup                                            
                                           ====================================                                           
                                                                                                                          
                   Wave Function Model             : Spin-Restricted Hartree-Fock                                         
                   Initial Guess Model             : Superposition of Atomic Densities                                    
                   Convergence Accelerator         : Two Level Direct Inversion of Iterative Subspace                     
                   Max. Number of Iterations       : 200                                                                  
                   Max. Number of Error Vectors    : 10                                                                   
                   Convergence Threshold           : 1.0e-06                                                              
                   ERI Screening Scheme            : Cauchy Schwarz + Density                                             
                   ERI Screening Mode              : Dynamic                                                              
                   ERI Screening Threshold         : 1.0e-12                                                              
                   Linear Dependence Threshold     : 1.0e-06                                                              
                                                                                                                          
* Info * Nuclear repulsion energy: 6.0212086638 a.u.                                                                      
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.00 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -74.519848212310 a.u. Time: 0.02 sec.                                  
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1       -74.519794238781    0.0000000000      0.01475594      0.00439714      0.00000000                
                  2       -74.519853099827   -0.0000588610      0.00035523      0.00008942      0.00920391                
                  3       -74.519853129182   -0.0000000294      0.00002293      0.00000453      0.00018756                
                  4       -74.519853129689   -0.0000000005      0.00001197      0.00000241      0.00004132                
                  5       -74.519853129784   -0.0000000001      0.00000224      0.00000038      0.00001878                
                  6       -74.519853129786   -0.0000000000      0.00000067      0.00000017      0.00000313                
                                                                                                                          
               *** SCF converged in 6 iterations. Time: 0.02 sec.                                                         
                                                                                                                          
               Spin-Restricted Hartree-Fock:                                                                              
               -----------------------------                                                                              
               Total Energy                       :      -74.5198531298 a.u.                                              
               Electronic Energy                  :      -80.5410617936 a.u.                                              
               Nuclear Repulsion Energy           :        6.0212086638 a.u.                                              
               ------------------------------------                                                                       
               Gradient Norm                      :        0.0000006685 a.u.                                              
                                                                                                                          
                                                                                                                          
               Ground State Information                                                                                   
               ------------------------                                                                                   
               Charge of Molecule            :  0.0                                                                       
               Multiplicity (2S+1)           :  1.0                                                                       
               Magnetic Quantum Number (M_S) :  0.0                                                                       
                                                                                                                          
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.26576 a.u.                                                                  
               (   1 O   1s  :     0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.21181 a.u.                                                                  
               (   1 O   1s  :     0.24) (   1 O   2s  :    -0.89) (   2 H   1s  :    -0.21)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.52740 a.u.                                                                  
               (   1 O   2s  :    -0.51) (   1 O   1p-1:     0.65) (   1 O   1p0 :    -0.21)                              
               (   2 H   1s  :     0.51)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.40011 a.u.                                                                  
               (   1 O   1p+1:    -1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.17962 a.u.                                                                  
               (   1 O   1p-1:     0.24) (   1 O   1p0 :     0.67) (   3 H   1s  :     0.70)                              
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.01834 a.u.                                                                  
               (   1 O   1p-1:    -0.23) (   1 O   1p0 :    -0.67) (   3 H   1s  :     0.71)                              
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.66180 a.u.                                                                  
               (   1 O   2s  :     0.64) (   1 O   1p-1:     0.83) (   1 O   1p0 :    -0.30)                              
               (   2 H   1s  :    -1.16)                                                                                  
                                                                                                                          
                                                                                                                          
                          Multi-Configurational Self-Consistent Field Driver
                         ====================================================
                                                                                                                          
        ╭────────────────────────────────────╮
        │          Driver settings           │
        ╰────────────────────────────────────╯
          State-specific calculation
          Max. iterations         : 50
          BFGS window             : 5
          Convergence thresholds:
            - Energy change       : 1e-08
            - Gradient norm       : 0.0001
                                                                                                                          
          Integrals in memory
                                                                                                                          
          Active space definition:
          ------------------------
Number of inactive (occupied) orbitals: 4
Number of active orbitals:              2
Number of virtual orbitals:             1

    This is a CASSCF wavefunction: CAS(2,2)
          CI expansion:
          -------------
Number of determinants:      3


                                                                                                                          
        MCSCF Iterations
        ----------------
                                                                                                                          
     Iter. | Average Energy | E. Change | Grad. Norm | CI Iter. |   Time
     ---------------------------------------------------------------------
        1     -74.825476170     0.0e+00      2.6e-02          1   0:00:00
        2     -74.825807829    -3.3e-04      3.7e-03          1   0:00:00
        3     -74.825821827    -1.4e-05      2.1e-03          1   0:00:00
        4     -74.825833843    -1.2e-05      1.2e-03          1   0:00:00
        5     -74.825835170    -1.3e-06      6.0e-04          1   0:00:00
        6     -74.825835384    -2.1e-07      9.8e-05          1   0:00:00
        7     -74.825835391    -7.3e-09      3.6e-05          1   0:00:00
                                                                                                                          
** Convergence reached in 7 iterations
                                                                                                                          
        Final results
        -------------
                                                                                                                          
                                                                                                                          
* State 1
- Energy: -74.82583539119169
- S^2   : 0.00  (multiplicity = 1.0 )
- Natural orbitals
1.05669 0.94331
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.27047 a.u.                                                                  
               (   1 O   1s  :    -0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.21572 a.u.                                                                  
               (   1 O   1s  :    -0.24) (   1 O   2s  :     0.89) (   2 H   1s  :     0.21)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.53158 a.u.                                                                  
               (   1 O   2s  :    -0.51) (   1 O   1p-1:     0.64) (   1 O   1p0 :    -0.23)                              
               (   2 H   1s  :     0.51)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.40447 a.u.                                                                  
               (   1 O   1p+1:    -1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 1.057 Energy:   -0.09334 a.u.                                                                  
               (   1 O   1p-1:    -0.24) (   1 O   1p0 :    -0.66) (   3 H   1s  :    -0.70)                              
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.943 Energy:   -0.06478 a.u.                                                                  
               (   1 O   1p-1:     0.24) (   1 O   1p0 :     0.67) (   3 H   1s  :    -0.71)                              
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.65798 a.u.                                                                  
               (   1 O   2s  :     0.64) (   1 O   1p-1:     0.83) (   1 O   1p0 :    -0.29)                              
               (   2 H   1s  :    -1.16)                                                                                  
                                                                                                                          
                                                                                                                          
                                                Dipole moment for state 1                                                 
                                               ---------------------------                                                
                                                                                                                          
                                   X   :        -0.000000 a.u.        -0.000000 Debye                                     
                                   Y   :         0.482164 a.u.         1.225539 Debye                                     
                                   Z   :        -0.169874 a.u.        -0.431778 Debye                                     
                                 Total :         0.511214 a.u.         1.299376 Debye                                     
                                                                                                                          
                                                                                                                          
Total MCSCF time: 00:00:00
* Info * Reading basis set from file: /home/thomas/miniconda3/envs/echem/lib/python3.10/site-packages/veloxchem/basis/STO-3G
                                                                                                                          
                                              Molecular Basis (Atomic Basis)                                              
                                             ================================                                             
                                                                                                                          
                               Basis: STO-3G                                                                              
                                                                                                                          
                               Atom Contracted GTOs           Primitive GTOs                                              
                                                                                                                          
                                O   (2S,1P)                   (6S,3P)                                                     
                                H   (1S)                      (3S)                                                        
                                                                                                                          
                               Contracted Basis Functions : 7                                                             
                               Primitive Basis Functions  : 21                                                            
                                                                                                                          
                                                                                                                          
                                            Self Consistent Field Driver Setup                                            
                                           ====================================                                           
                                                                                                                          
                   Wave Function Model             : Spin-Restricted Hartree-Fock                                         
                   Initial Guess Model             : Superposition of Atomic Densities                                    
                   Convergence Accelerator         : Two Level Direct Inversion of Iterative Subspace                     
                   Max. Number of Iterations       : 200                                                                  
                   Max. Number of Error Vectors    : 10                                                                   
                   Convergence Threshold           : 1.0e-06                                                              
                   ERI Screening Scheme            : Cauchy Schwarz + Density                                             
                   ERI Screening Mode              : Dynamic                                                              
                   ERI Screening Threshold         : 1.0e-12                                                              
                   Linear Dependence Threshold     : 1.0e-06                                                              
                                                                                                                          
* Info * Nuclear repulsion energy: 5.8005667007 a.u.                                                                      
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.00 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -74.282387447016 a.u. Time: 0.02 sec.                                  
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1       -74.476616715525    0.0000000000      0.25060413      0.07548786      0.00000000                
                  2       -74.494222672420   -0.0176059569      0.01156202      0.00316076      0.16292731                
                  3       -74.494257841472   -0.0000351691      0.00556507      0.00154942      0.01078549                
                  4       -74.494267230499   -0.0000093890      0.00071123      0.00019671      0.00446247                
                  5       -74.494267354502   -0.0000001240      0.00003049      0.00000754      0.00040877                
                  6       -74.494267354750   -0.0000000002      0.00000159      0.00000045      0.00002114                
                  7       -74.494267354751   -0.0000000000      0.00000121      0.00000036      0.00000230                
                  8       -74.494267354751   -0.0000000000      0.00000016      0.00000005      0.00000086                
                                                                                                                          
               *** SCF converged in 8 iterations. Time: 0.04 sec.                                                         
                                                                                                                          
               Spin-Restricted Hartree-Fock:                                                                              
               -----------------------------                                                                              
               Total Energy                       :      -74.4942673548 a.u.                                              
               Electronic Energy                  :      -80.2948340555 a.u.                                              
               Nuclear Repulsion Energy           :        5.8005667007 a.u.                                              
               ------------------------------------                                                                       
               Gradient Norm                      :        0.0000001555 a.u.                                              
                                                                                                                          
                                                                                                                          
               Ground State Information                                                                                   
               ------------------------                                                                                   
               Charge of Molecule            :  0.0                                                                       
               Multiplicity (2S+1)           :  1.0                                                                       
               Magnetic Quantum Number (M_S) :  0.0                                                                       
                                                                                                                          
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.26334 a.u.                                                                  
               (   1 O   1s  :    -0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.21096 a.u.                                                                  
               (   1 O   1s  :    -0.24) (   1 O   2s  :     0.89) (   2 H   1s  :     0.21)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.52678 a.u.                                                                  
               (   1 O   2s  :     0.51) (   1 O   1p-1:    -0.64) (   1 O   1p0 :     0.22)                              
               (   2 H   1s  :    -0.51)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.39932 a.u.                                                                  
               (   1 O   1p+1:     1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.15978 a.u.                                                                  
               (   1 O   1p-1:    -0.24) (   1 O   1p0 :    -0.67) (   3 H   1s  :    -0.70)                              
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:   -0.00079 a.u.                                                                  
               (   1 O   1p-1:    -0.23) (   1 O   1p0 :    -0.67) (   3 H   1s  :     0.71)                              
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.66244 a.u.                                                                  
               (   1 O   2s  :     0.64) (   1 O   1p-1:     0.83) (   1 O   1p0 :    -0.30)                              
               (   2 H   1s  :    -1.16)                                                                                  
                                                                                                                          
                                                                                                                          
                          Multi-Configurational Self-Consistent Field Driver
                         ====================================================
                                                                                                                          
        ╭────────────────────────────────────╮
        │          Driver settings           │
        ╰────────────────────────────────────╯
          State-specific calculation
          Max. iterations         : 50
          BFGS window             : 5
          Convergence thresholds:
            - Energy change       : 1e-08
            - Gradient norm       : 0.0001
                                                                                                                          
          Integrals in memory
                                                                                                                          
          Active space definition:
          ------------------------
Number of inactive (occupied) orbitals: 4
Number of active orbitals:              2
Number of virtual orbitals:             1

    This is a CASSCF wavefunction: CAS(2,2)

          CI expansion:
          -------------
Number of determinants:      3


                                                                                                                          
        MCSCF Iterations
        ----------------
                                                                                                                          
     Iter. | Average Energy | E. Change | Grad. Norm | CI Iter. |   Time
     ---------------------------------------------------------------------
        1     -74.825410739     0.0e+00      1.8e-02          1   0:00:00
        2     -74.825540793    -1.3e-04      2.4e-03          1   0:00:00
        3     -74.825544769    -4.0e-06      1.1e-03          1   0:00:00
        4     -74.825548254    -3.5e-06      8.6e-04          1   0:00:00
        5     -74.825548628    -3.7e-07      4.0e-04          1   0:00:00
        6     -74.825548690    -6.1e-08      5.7e-05          1   0:00:00
        7     -74.825548692    -2.8e-09      2.7e-05          1   0:00:00
                                                                                                                          
** Convergence reached in 7 iterations
                                                                                                                          
        Final results
        -------------
                                                                                                                          
                                                                                                                          
* State 1
- Energy: -74.82554869236094
- S^2   : 0.00  (multiplicity = 1.0 )
- Natural orbitals
1.01744 0.98256
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.27026 a.u.                                                                  
               (   1 O   1s  :     0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.21563 a.u.                                                                  
               (   1 O   1s  :    -0.24) (   1 O   2s  :     0.89) (   2 H   1s  :     0.21)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.53150 a.u.                                                                  
               (   1 O   2s  :    -0.51) (   1 O   1p-1:     0.64) (   1 O   1p0 :    -0.23)                              
               (   2 H   1s  :     0.51)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.40438 a.u.                                                                  
               (   1 O   1p+1:     1.00)                                                                                  
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 1.017 Energy:   -0.08382 a.u.                                                                  
               (   1 O   1p-1:     0.24) (   1 O   1p0 :     0.67) (   3 H   1s  :     0.71)                              
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.983 Energy:   -0.07527 a.u.                                                                  
               (   1 O   1p-1:     0.24) (   1 O   1p0 :     0.67) (   3 H   1s  :    -0.71)                              
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.65800 a.u.                                                                  
               (   1 O   2s  :     0.64) (   1 O   1p-1:     0.83) (   1 O   1p0 :    -0.29)                              
               (   2 H   1s  :    -1.16)                                                                                  
                                                                                                                          
                                                                                                                          
                                                Dipole moment for state 1                                                 
                                               ---------------------------                                                
                                                                                                                          
                                   X   :        -0.000000 a.u.        -0.000000 Debye                                     
                                   Y   :         0.481927 a.u.         1.224936 Debye                                     
                                   Z   :        -0.170333 a.u.        -0.432945 Debye                                     
                                 Total :         0.511143 a.u.         1.299195 Debye                                     
                                                                                                                          
                                                                                                                          
Total MCSCF time: 00:00:00
* Info * Reading basis set from file: /home/thomas/miniconda3/envs/echem/lib/python3.10/site-packages/veloxchem/basis/STO-3G
                                                                                                                          
                                              Molecular Basis (Atomic Basis)                                              
                                             ================================                                             
                                                                                                                          
                               Basis: STO-3G                                                                              
                                                                                                                          
                               Atom Contracted GTOs           Primitive GTOs                                              
                                                                                                                          
                                O   (2S,1P)                   (6S,3P)                                                     
                                H   (1S)                      (3S)                                                        
                                                                                                                          
                               Contracted Basis Functions : 7                                                             
                               Primitive Basis Functions  : 21                                                            
                                                                                                                          
                                                                                                                          
                                            Self Consistent Field Driver Setup                                            
                                           ====================================                                           
                                                                                                                          
                   Wave Function Model             : Spin-Restricted Hartree-Fock                                         
                   Initial Guess Model             : Superposition of Atomic Densities                                    
                   Convergence Accelerator         : Two Level Direct Inversion of Iterative Subspace                     
                   Max. Number of Iterations       : 200                                                                  
                   Max. Number of Error Vectors    : 10                                                                   
                   Convergence Threshold           : 1.0e-06                                                              
                   ERI Screening Scheme            : Cauchy Schwarz + Density                                             
                   ERI Screening Mode              : Dynamic                                                              
                   ERI Screening Threshold         : 1.0e-12                                                              
                   Linear Dependence Threshold     : 1.0e-06                                                              
                                                                                                                          
* Info * Nuclear repulsion energy: 5.5048089764 a.u.                                                                      
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.00 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -73.946663058164 a.u. Time: 0.02 sec.                                  
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1       -73.990860011221    0.0000000000      0.89746884      0.23839138      0.00000000                
                  2       -74.099831941232   -0.1089719300      0.53004121      0.14369752      0.21943289                
                  3       -74.084635195800    0.0151967454      0.64405490      0.17677147      1.41914288                
                  4       -74.102473870955   -0.0178386752      0.51763473      0.14072132      1.41853275                
                  5       -74.123128999383   -0.0206551284      0.48344005      0.13153225      1.41428120                
                  6       -74.104814205248    0.0183147941      0.56626315      0.15466027      0.04982417                
                  7       -74.118035015010   -0.0132208098      0.50796275      0.13833672      0.03508109                
                  8       -74.121670345327   -0.0036353303      0.49057805      0.13349783      0.01042031                
                  9       -74.123514335286   -0.0018439900      0.48149607      0.13097430      0.00543651                
                 10       -74.105712096340    0.0178022389      0.50167521      0.13652136      1.41421821                
                 11       -73.933462007659    0.1722500887      1.03253470      0.27374520      1.45162882                
                 12       -74.105238648900   -0.1717766412      0.50402791      0.13712318      1.45132576                
                 13       -74.088351302102    0.0168873468      0.58192157      0.15767559      0.04455012                
                 14       -74.066142407715    0.0222088944      0.66954187      0.18069569      0.05104419                
                 15       -73.974971395616    0.0911710121      0.93545166      0.24961361      0.16584189                
                 16       -73.967463029795    0.0075083658      0.95994632      0.25610054      1.41432871                
                 17       -74.106978457654   -0.1395154279      0.49523831      0.13478324      1.44145724                
                 18       -74.106302386098    0.0006760716      0.55970192      0.15270779      1.41501464                
                 19       -74.119004240123   -0.0127018540      0.50348361      0.13714724      0.03463609                
                 20       -74.119158630825   -0.0001543907      0.50275276      0.13693596      0.00121310                
                 21       -74.074769424326    0.0443892065      0.65290428      0.17508625      1.41648015                
                 22       -74.314479601150   -0.2397101768      0.60253302      0.12647255      0.54741166                
                 23       -74.103636438481    0.2108431627      0.59450891      0.16015392      1.25353555                
                 24       -74.126083877332   -0.0224474389      0.49755644      0.13228799      0.05877874                
                 25       -74.468796037709   -0.3427121604      0.07518747      0.01701365      0.90232211                
                 26       -74.461667606792    0.0071284309      0.18290869      0.03873926      0.05985041                
                 27       -74.359676365407    0.1019912414      0.54391520      0.11571413      0.30841740                
                 28       -74.457953489623   -0.0982771242      0.21496693      0.04607086      0.28656563                
                 29       -74.467636124164   -0.0096826345      0.10224634      0.02214149      0.06813254                
                 30       -74.468195589371   -0.0005594652      0.09143694      0.01982108      0.00646788                
                 31       -74.468510228161   -0.0003146388      0.08475310      0.01838324      0.00400105                
                 32       -74.469267350038   -0.0007571219      0.06590542      0.01432658      0.01124238                
                 33       -74.464733753941    0.0045335961      0.14592477      0.03156951      0.12645158                
                 34       -74.470279509532   -0.0055457556      0.02347304      0.00513488      0.10107845                
                 35       -74.470075582369    0.0002039272      0.03635095      0.00791406      0.00763088                
                 36       -74.470266771580   -0.0001911892      0.02449159      0.00535499      0.00704115                
                 37       -74.307290108331    0.1629766632      0.64763212      0.12609983      0.57756510                
                 38       -74.470425471776   -0.1631353634      0.00100881      0.00026926      0.56733956                
                 39       -74.470425782899   -0.0000003111      0.00046260      0.00012102      0.00047716                
                 40       -74.470425892354   -0.0000001095      0.00043807      0.00011474      0.00038309                
                 41       -74.462099679263    0.0083262131      0.16554750      0.03668304      0.30102093                
                 42       -74.465113771963   -0.0030140927      0.13027346      0.02929665      0.02158240                
                 43       -74.469368067597   -0.0042542956      0.05763364      0.01287548      0.05047000                
                 44       -74.462748592065    0.0066194755      0.16553517      0.03494900      0.14200744                
                 45       -74.470317911982   -0.0075693199      0.01439973      0.00286535      0.09523413                
                 46       -74.470301570964    0.0000163410      0.01511334      0.00331087      0.02766443                
                 47       -74.470336209525   -0.0000346386      0.01018551      0.00228961      0.01681398                
                 48       -74.470365741077   -0.0000295316      0.00305870      0.00066995      0.00573900                
                 49       -74.470368464399   -0.0000027233      0.00021821      0.00004474      0.00195648                
                 50       -74.470368470282   -0.0000000059      0.00014916      0.00003225      0.00033931                
                 51       -74.470368476530   -0.0000000062      0.00001871      0.00000391      0.00010355                
                 52       -74.470368476622   -0.0000000001      0.00000183      0.00000039      0.00001275                
                 53       -74.470368476623   -0.0000000000      0.00000044      0.00000009      0.00000236                
                                                                                                                          
               *** SCF converged in 53 iterations. Time: 0.22 sec.                                                        
                                                                                                                          
               Spin-Restricted Hartree-Fock:                                                                              
               -----------------------------                                                                              
               Total Energy                       :      -74.4703684766 a.u.                                              
               Electronic Energy                  :      -79.9751774530 a.u.                                              
               Nuclear Repulsion Energy           :        5.5048089764 a.u.                                              
               ------------------------------------                                                                       
               Gradient Norm                      :        0.0000004382 a.u.                                              
                                                                                                                          
                                                                                                                          
               Ground State Information                                                                                   
               ------------------------                                                                                   
               Charge of Molecule            :  0.0                                                                       
               Multiplicity (2S+1)           :  1.0                                                                       
               Magnetic Quantum Number (M_S) :  0.0                                                                       
                                                                                                                          
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.26150 a.u.                                                                  
               (   1 O   1s  :     0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.20995 a.u.                                                                  
               (   1 O   1s  :    -0.24) (   1 O   2s  :     0.89) (   2 H   1s  :     0.21)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.52588 a.u.                                                                  
               (   1 O   2s  :     0.51) (   1 O   1p-1:    -0.64) (   1 O   1p0 :     0.23)                              
               (   2 H   1s  :    -0.51)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.39833 a.u.                                                                  
               (   1 O   1p+1:     0.28) (   1 O   1p-1:     0.32) (   1 O   1p0 :     0.91)                              
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.13833 a.u.                                                                  
               (   1 O   1p+1:     0.68) (   1 O   1p0 :    -0.19) (   3 H   1s  :     0.70)                              
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:   -0.02121 a.u.                                                                  
               (   1 O   1p+1:     0.68) (   1 O   1p0 :    -0.18) (   3 H   1s  :    -0.71)                              
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.66333 a.u.                                                                  
               (   1 O   2s  :     0.64) (   1 O   1p-1:     0.83) (   1 O   1p0 :    -0.29)                              
               (   2 H   1s  :    -1.16)                                                                                  
                                                                                                                          
                                                                                                                          
                          Multi-Configurational Self-Consistent Field Driver
                         ====================================================
                                                                                                                          
        ╭────────────────────────────────────╮
        │          Driver settings           │
        ╰────────────────────────────────────╯
          State-specific calculation
          Max. iterations         : 50
          BFGS window             : 5
          Convergence thresholds:
            - Energy change       : 1e-08
            - Gradient norm       : 0.0001
                                                                                                                          
          Integrals in memory
                                                                                                                          
          Active space definition:
          ------------------------
Number of inactive (occupied) orbitals: 4
Number of active orbitals:              2
Number of virtual orbitals:             1

    This is a CASSCF wavefunction: CAS(2,2)

          CI expansion:
          -------------
Number of determinants:      3


                                                                                                                          
        MCSCF Iterations
        ----------------
                                                                                                                          
     Iter. | Average Energy | E. Change | Grad. Norm | CI Iter. |   Time
     ---------------------------------------------------------------------
        1     -74.825505919     0.0e+00      6.1e-03          1   0:00:00
        2     -74.825514552    -8.6e-06      7.7e-04          1   0:00:00
        3     -74.825514724    -1.7e-07      2.2e-04          1   0:00:00
        4     -74.825514770    -4.7e-08      1.8e-04          1   0:00:00
        5     -74.825514799    -2.9e-08      9.2e-05          1   0:00:00
        6     -74.825514802    -2.7e-09      2.9e-05          1   0:00:00
                                                                                                                          
** Convergence reached in 6 iterations
                                                                                                                          
        Final results
        -------------
                                                                                                                          
                                                                                                                          
* State 1
- Energy: -74.82551480175695
- S^2   : 0.00  (multiplicity = 1.0 )
- Natural orbitals
1.00028 0.99972
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.27024 a.u.                                                                  
               (   1 O   1s  :     0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.21561 a.u.                                                                  
               (   1 O   1s  :    -0.24) (   1 O   2s  :     0.89) (   2 H   1s  :     0.21)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.53149 a.u.                                                                  
               (   1 O   2s  :    -0.51) (   1 O   1p-1:     0.64) (   1 O   1p0 :    -0.23)                              
               (   2 H   1s  :     0.51)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.40437 a.u.                                                                  
               (   1 O   1p+1:     0.28) (   1 O   1p-1:     0.32) (   1 O   1p0 :     0.91)                              
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 1.000 Energy:   -0.07956 a.u.                                                                  
               (   1 O   1p+1:     0.68) (   1 O   1p0 :    -0.18) (   3 H   1s  :    -0.71)                              
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 1.000 Energy:   -0.07943 a.u.                                                                  
               (   1 O   1p+1:    -0.68) (   1 O   1p0 :     0.18) (   3 H   1s  :    -0.71)                              
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.65799 a.u.                                                                  
               (   1 O   2s  :     0.64) (   1 O   1p-1:     0.83) (   1 O   1p0 :    -0.29)                              
               (   2 H   1s  :    -1.16)                                                                                  
                                                                                                                          
                                                                                                                          
                                                Dipole moment for state 1                                                 
                                               ---------------------------                                                
                                                                                                                          
                                   X   :        -0.000005 a.u.        -0.000013 Debye                                     
                                   Y   :         0.481927 a.u.         1.224936 Debye                                     
                                   Z   :        -0.170397 a.u.        -0.433107 Debye                                     
                                 Total :         0.511164 a.u.         1.299250 Debye                                     
                                                                                                                          
                                                                                                                          
Total MCSCF time: 00:00:00
* Info * Reading basis set from file: /home/thomas/miniconda3/envs/echem/lib/python3.10/site-packages/veloxchem/basis/STO-3G
                                                                                                                          
                                              Molecular Basis (Atomic Basis)                                              
                                             ================================                                             
                                                                                                                          
                               Basis: STO-3G                                                                              
                                                                                                                          
                               Atom Contracted GTOs           Primitive GTOs                                              
                                                                                                                          
                                O   (2S,1P)                   (6S,3P)                                                     
                                H   (1S)                      (3S)                                                        
                                                                                                                          
                               Contracted Basis Functions : 7                                                             
                               Primitive Basis Functions  : 21                                                            
                                                                                                                          
                                                                                                                          
                                            Self Consistent Field Driver Setup                                            
                                           ====================================                                           
                                                                                                                          
                   Wave Function Model             : Spin-Restricted Hartree-Fock                                         
                   Initial Guess Model             : Superposition of Atomic Densities                                    
                   Convergence Accelerator         : Two Level Direct Inversion of Iterative Subspace                     
                   Max. Number of Iterations       : 200                                                                  
                   Max. Number of Error Vectors    : 10                                                                   
                   Convergence Threshold           : 1.0e-06                                                              
                   ERI Screening Scheme            : Cauchy Schwarz + Density                                             
                   ERI Screening Mode              : Dynamic                                                              
                   ERI Screening Threshold         : 1.0e-12                                                              
                   Linear Dependence Threshold     : 1.0e-06                                                              
                                                                                                                          
* Info * Nuclear repulsion energy: 5.4008697288 a.u.                                                                      
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.01 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.00 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -73.928853308431 a.u. Time: 0.03 sec.                                  
                                                                                                                          
* Info * Overlap matrix computed in 0.00 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.00 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.00 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.00 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1       -73.978581312823    0.0000000000      0.90210952      0.23928520      0.00000000                
                  2       -74.088914398175   -0.1103330854      0.53233794      0.14416166      0.22125263                
                  3       -74.071543936890    0.0173704613      0.64859470      0.17787135      1.41924556                
                  4       -74.092318322594   -0.0207743857      0.51630213      0.14023817      1.41846667                
                  5       -74.110390124781   -0.0180718022      0.48813516      0.13269078      1.41427159                
                  6       -74.093273540115    0.0171165847      0.51162178      0.13898654      1.41425009                
                  7       -74.093731177702   -0.0004576376      0.50936430      0.13838913      0.00128042                
                  8       -74.093975721119   -0.0002445434      0.50815336      0.13806842      0.00068614                
                  9       -74.094136567587   -0.0001608465      0.50735513      0.13785695      0.00045210                
                 10       -74.094254293227   -0.0001177256      0.50677004      0.13770192      0.00033131                
                 11       -74.093421694271    0.0008325990      0.51088482      0.13878503      0.00234652                
                 12       -74.079011045516    0.0144106488      0.62107216      0.16990428      1.41711171                
                 13       -74.093967052658   -0.0149560071      0.50818642      0.13806875      1.41701522                
                 14       -74.094186007789   -0.0002189551      0.50710422      0.13778506      0.00062179                
                 15       -74.094360047086   -0.0001740393      0.50623878      0.13755585      0.00049045                
                 16       -74.083430913057    0.0109291340      0.60474076      0.16546290      1.41631943                
                 17       -74.088888407251   -0.0054574942      0.58328647      0.15940593      0.01305195                
                 18       -74.110285548952   -0.0213971417      0.48867173      0.13285719      0.05678153                
                 19       -74.094459362579    0.0158261864      0.50575276      0.13742450      1.41423054                
                 20       -74.094537159848   -0.0000777973      0.50539929      0.13732750      0.00149771                
                 21       -74.094482134605    0.0000550252      0.50567055      0.13739966      0.00018404                
                 22       -74.094610897995   -0.0001287634      0.50503439      0.13723049      0.00041105                
                 23       -74.094640605288   -0.0000297073      0.50489038      0.13719318      0.00011459                
                 24       -74.094722535196   -0.0000819299      0.50448604      0.13708562      0.00027015                
                 25       -74.042726522181    0.0519960130      0.74233175      0.20477442      1.42337868                
                 26       -74.093124957705   -0.0503984355      0.51246994      0.13917798      1.42388818                
                 27       -74.088556730864    0.0045682268      0.58554998      0.15970617      1.41586979                
                 28       -74.094874623211   -0.0063178923      0.50967969      0.13781848      1.41570357                
                 29       -74.051174601689    0.0437000215      0.68618237      0.18504072      0.10940580                
                 30       -74.090301019870   -0.0391264182      0.57829561      0.15789222      1.42364095                
                 31       -74.095030367590   -0.0047293477      0.55941511      0.15249550      0.01254174                
                 32       -74.101701322386   -0.0066709548      0.53439932      0.14500778      0.02258525                
                 33       -74.108948397394   -0.0072470750      0.51924120      0.13868312      0.03801344                
                 34       -74.101169361760    0.0077790356      0.53151495      0.14480629      0.07784851                
                 35       -74.091826961433    0.0093424003      0.52317209      0.14156864      1.41435937                
                 36       -74.098983014559   -0.0071560531      0.54990895      0.14895187      1.41321874                
                 37       -74.089916746509    0.0090662681      0.59933458      0.16141940      0.11671830                
                 38       -74.091781344005   -0.0018645975      0.59453620      0.15977088      0.00547467                
                 39       -74.169991681271   -0.0782103373      0.65386606      0.13155949      1.35407388                
                 40       -74.350832980741   -0.1808412995      0.57440282      0.11894522      1.37376448                
                 41       -74.171905544904    0.1789274358      0.83712093      0.18056378      0.28595975                
                 42       -74.250368720123   -0.0784631752      0.65392646      0.12928837      1.42301504                
                 43       -74.457465704500   -0.2070969844      0.15822168      0.03547744      0.68055294                
                 44       -74.452763419670    0.0047022848      0.21330348      0.04535175      0.22169769                
                 45       -74.455481419768   -0.0027180001      0.18514406      0.04002979      0.01468439                
                 46       -74.460808291943   -0.0053268722      0.11942191      0.02599233      0.03879377                
                 47       -74.460790784727    0.0000175072      0.12036195      0.02602988      0.00107178                
                 48       -74.084180487069    0.3766102977      0.57001307      0.15271523      0.91193038                
                 49       -74.252084204598   -0.1679037175      0.65573786      0.12964808      0.44728769                
                 50       -74.264589167192   -0.0125049626      0.65328573      0.12771614      1.05391822                
                 51       -74.463495163858   -0.1989059967      0.06446516      0.01406465      0.60089956                
                 52       -74.460748354314    0.0027468095      0.12046232      0.02619224      0.03306703                
                 53       -74.464110186865   -0.0033618326      0.04287692      0.00935322      0.04585576                
                 54       -74.464192602101   -0.0000824152      0.03909665      0.00852488      0.00233208                
                 55       -74.464477118068   -0.0002845160      0.02122092      0.00463710      0.03555196                
                 56       -74.464428567508    0.0000485506      0.02517832      0.00549884      0.00235049                
                 57       -74.464206749362    0.0002218181      0.03836026      0.00837078      0.00779147                
                 58       -74.464046233037    0.0001605163      0.04557443      0.00994226      0.00427516                
                 59       -74.464545271580   -0.0004990385      0.01388436      0.00303789      0.01874278                
                 60       -74.464596154209   -0.0000508826      0.00067722      0.00015879      0.00859184                
                 61       -74.464596201018   -0.0000000468      0.00054497      0.00012944      0.00010806                
                 62       -74.464596107570    0.0000000934      0.00051338      0.00012273      0.00163708                
                 63       -74.464596261690   -0.0000001541      0.00009195      0.00002525      0.00132915                
                 64       -74.464596264840   -0.0000000032      0.00009043      0.00002466      0.00004546                
                 65       -74.464596256743    0.0000000081      0.00006804      0.00001702      0.00013802                
                 66       -74.464596258186   -0.0000000014      0.00006788      0.00001702      0.00002126                
                 67       -74.464510318194    0.0000859400      0.01722191      0.00387415      0.07192998                
                 68       -74.464488933295    0.0000213849      0.01933210      0.00434195      0.00261235                
                 69       -74.464584621241   -0.0000956879      0.00573738      0.00128883      0.01580496                
                 70       -74.464593640580   -0.0000090193      0.00090731      0.00020382      0.00418233                
                 71       -74.464593871801   -0.0000002312      0.00001614      0.00000363      0.00057988                
                 72       -74.464593871851   -0.0000000000      0.00000918      0.00000206      0.00001608                
                 73       -74.464593871865   -0.0000000000      0.00000563      0.00000126      0.00001105                
                 74       -74.464593871874   -0.0000000000      0.00000013      0.00000003      0.00000345                
                                                                                                                          
               *** SCF converged in 74 iterations. Time: 0.28 sec.                                                        
                                                                                                                          
               Spin-Restricted Hartree-Fock:                                                                              
               -----------------------------                                                                              
               Total Energy                       :      -74.4645938719 a.u.                                              
               Electronic Energy                  :      -79.8654636006 a.u.                                              
               Nuclear Repulsion Energy           :        5.4008697288 a.u.                                              
               ------------------------------------                                                                       
               Gradient Norm                      :        0.0000001266 a.u.                                              
                                                                                                                          
                                                                                                                          
               Ground State Information                                                                                   
               ------------------------                                                                                   
               Charge of Molecule            :  0.0                                                                       
               Multiplicity (2S+1)           :  1.0                                                                       
               Magnetic Quantum Number (M_S) :  0.0                                                                       
                                                                                                                          
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.26231 a.u.                                                                  
               (   1 O   1s  :     0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.21043 a.u.                                                                  
               (   1 O   1s  :    -0.24) (   1 O   2s  :     0.89) (   2 H   1s  :     0.21)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.52636 a.u.                                                                  
               (   1 O   2s  :     0.51) (   1 O   1p-1:    -0.64) (   1 O   1p0 :     0.23)                              
               (   2 H   1s  :    -0.51)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.39884 a.u.                                                                  
               (   1 O   1p-1:    -0.33) (   1 O   1p0 :    -0.94)                                                        
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.13279 a.u.                                                                  
               (   1 O   1p+1:     0.71) (   3 H   1s  :     0.70)                                                        
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:   -0.02730 a.u.                                                                  
               (   1 O   1p+1:     0.70) (   3 H   1s  :    -0.71)                                                        
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.66287 a.u.                                                                  
               (   1 O   2s  :    -0.64) (   1 O   1p-1:    -0.83) (   1 O   1p0 :     0.29)                              
               (   2 H   1s  :     1.16)                                                                                  
                                                                                                                          
                                                                                                                          
                          Multi-Configurational Self-Consistent Field Driver
                         ====================================================
                                                                                                                          
        ╭────────────────────────────────────╮
        │          Driver settings           │
        ╰────────────────────────────────────╯
          State-specific calculation
          Max. iterations         : 50
          BFGS window             : 5
          Convergence thresholds:
            - Energy change       : 1e-08
            - Gradient norm       : 0.0001
                                                                                                                          
          Integrals in memory
                                                                                                                          
          Active space definition:
          ------------------------
Number of inactive (occupied) orbitals: 4
Number of active orbitals:              2
Number of virtual orbitals:             1

    This is a CASSCF wavefunction: CAS(2,2)

          CI expansion:
          -------------
Number of determinants:      3


                                                                                                                          
        MCSCF Iterations
        ----------------
                                                                                                                          
     Iter. | Average Energy | E. Change | Grad. Norm | CI Iter. |   Time
     ---------------------------------------------------------------------
        1     -74.825509793     0.0e+00      3.9e-03          1   0:00:00
        2     -74.825514720    -4.9e-06      4.4e-04          1   0:00:00
        3     -74.825514780    -6.0e-08      6.0e-05          1   0:00:00
        4     -74.825514782    -2.1e-09      3.6e-05          1   0:00:00
                                                                                                                          
** Convergence reached in 4 iterations
                                                                                                                          
        Final results
        -------------
                                                                                                                          
                                                                                                                          
* State 1
- Energy: -74.82551478221254
- S^2   : 0.00  (multiplicity = 1.0 )
- Natural orbitals
1.00001 0.99999
                                                                                                                          
                                                 Spin Restricted Orbitals                                                 
                                                 ------------------------                                                 
                                                                                                                          
               Molecular Orbital No.   1:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:  -20.27024 a.u.                                                                  
               (   1 O   1s  :     0.99)                                                                                  
                                                                                                                          
               Molecular Orbital No.   2:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -1.21561 a.u.                                                                  
               (   1 O   1s  :    -0.24) (   1 O   2s  :     0.89) (   2 H   1s  :     0.21)                              
                                                                                                                          
               Molecular Orbital No.   3:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.53149 a.u.                                                                  
               (   1 O   2s  :     0.51) (   1 O   1p-1:    -0.64) (   1 O   1p0 :     0.23)                              
               (   2 H   1s  :    -0.51)                                                                                  
                                                                                                                          
               Molecular Orbital No.   4:                                                                                 
               --------------------------                                                                                 
               Occupation: 2.000 Energy:   -0.40437 a.u.                                                                  
               (   1 O   1p-1:    -0.33) (   1 O   1p0 :    -0.94)                                                        
                                                                                                                          
               Molecular Orbital No.   5:                                                                                 
               --------------------------                                                                                 
               Occupation: 1.000 Energy:   -0.07980 a.u.                                                                  
               (   1 O   1p+1:     0.71) (   3 H   1s  :    -0.71)                                                        
                                                                                                                          
               Molecular Orbital No.   6:                                                                                 
               --------------------------                                                                                 
               Occupation: 1.000 Energy:   -0.07979 a.u.                                                                  
               (   1 O   1p+1:    -0.71) (   3 H   1s  :    -0.71)                                                        
                                                                                                                          
               Molecular Orbital No.   7:                                                                                 
               --------------------------                                                                                 
               Occupation: 0.000 Energy:    0.65799 a.u.                                                                  
               (   1 O   2s  :    -0.64) (   1 O   1p-1:    -0.83) (   1 O   1p0 :     0.29)                              
               (   2 H   1s  :     1.16)                                                                                  
                                                                                                                          
                                                                                                                          
                                                Dipole moment for state 1                                                 
                                               ---------------------------                                                
                                                                                                                          
                                   X   :        -0.000046 a.u.        -0.000118 Debye                                     
                                   Y   :         0.481925 a.u.         1.224931 Debye                                     
                                   Z   :        -0.170395 a.u.        -0.433100 Debye                                     
                                 Total :         0.511161 a.u.         1.299243 Debye