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
Show 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
Show 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
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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
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20 -74.054235820607 0.0445166385 0.74318442 0.20519817 1.42591847
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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()
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()
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)
Show 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