GENERAL INFO
| Title: | Sample title |
| Program: | Molcas 8.0 - service pack 1 |
| Author: | Test author |
| Formula: | C 8 H 12 N 8 O 2 |
| Calculation type: | Single point |
| Method: | RASSCF RASPT2 |
MOLECULAR INFO
Symmetry
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
Character Table for D2h
| Charge | 0.000 |
| Multiplicity | 3 |
Integrals
| Multipole Moment integrals up to order 2 |
| Kinetic Energy integrals |
| Nuclear Attraction integrals (point charge) |
| One-Electron Hamiltonian integrals |
| Relativistic Douglas-Kroll-Hess integrals: |
| - Parametrization : EXP |
| - DKH order of Hamiltonian: 2 |
| - DKH order of Properties : 0 |
| - multipole moment operators |
| - electric potential operators |
| - contact operators |
| Atomic mean-field integrals |
| Cholesky decomposed two-electron repulsion integrals |
| - CD Threshold: 0.10E-05 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C9 | 1.484000 |
| C1 | N4 | 1.324995 |
| C1 | N14 | 1.324995 |
| C2 | N17 | 1.376452 |
| C2 | N5 | 1.376452 |
| C2 | O6 | 1.219000 |
| C3 | N5 | 1.440000 |
| C3 | H8 | 1.089004 |
| C3 | H25 | 1.089004 |
| C3 | H7 | 1.088995 |
| N4 | N5 | 1.364007 |
| C9 | N16 | 1.324995 |
| C9 | N15 | 1.324995 |
| C10 | N18 | 1.376452 |
| C10 | N19 | 1.376452 |
| C10 | O20 | 1.219000 |
| C11 | N17 | 1.440000 |
| C11 | H26 | 1.089004 |
| C11 | H24 | 1.089004 |
| C11 | H21 | 1.088995 |
| C12 | N18 | 1.440000 |
| C12 | H27 | 1.089004 |
| C12 | H29 | 1.089004 |
| C12 | H22 | 1.088995 |
| C13 | N19 | 1.440000 |
| C13 | H28 | 1.089004 |
| C13 | H30 | 1.089004 |
| C13 | H23 | 1.088995 |
| N14 | N17 | 1.364007 |
| N15 | N18 | 1.364007 |
| N16 | N19 | 1.364007 |
JOB |
RASSCF
Wave function specification
| Number of closed shell electrons | 122 |
| Number of electrons in active shells | 10 |
| Max number of holes in RAS1 space | 2 |
| Max nr of electrons in RAS3 space | 2 |
| Number of inactive orbitals | 61 |
| Number of active orbitals | 12 |
| Number of secondary orbitals | 635 |
| Spin quantum number | 1.0 |
| State symmetry | 5 |
| Total molecular charge | 0.00 |
Orbital specifications
CI expansion specifications
| Number of determinants | 938 | ||
| Number of root(s) required | 1 | ||
| CI roots used / Weights |
|
||
| Highest root included in the CI | 1 | ||
| Root passed to geometry opt. | 1 |
Energies
| Root | Total energy (au) | ∆E (eV) | ∆E (cm-1) |
| 1 | -896.012017 | 0.00 | 0 |
Wave functions / Weights of the most important CSFs
| Conf | 3 4 7 8 4 8 33 4 77 8 | 1 |
|---|
Natural Occupation numbers
Active orbitals
| Symmetry 3 | 1 |
|---|---|
| 4b2u | 1.939062 |
| 5b2u | 0.102831 |
| 6b2u | 0.006068 |
| Symmetry 4 | 1 |
|---|---|
| 2b1g | 1.986734 |
| 3b1g | 1.002558 |
| 4b1g | 0.004262 |
| Symmetry 7 | 1 |
|---|---|
| 4b3g | 1.905647 |
| 5b3g | 0.006295 |
| 6b3g | 0.057842 |
| Symmetry 8 | 1 |
|---|---|
| 2au | 1.987212 |
| 3au | 0.998338 |
| 4au | 0.003152 |
Electrostatic moments
Charge
| 0.000 |
Dipole moment [Debye]
| 1 |
|---|
Quadrupole moment [Debye**Ang]
| 1 |
|---|
Population analysis
LoProp Charges
Mulliken atomic charges
RASPT2
Wave function specification
| Number of closed shell electrons | 86 |
| Number of electrons in active shells | 10 |
| Max number of holes in RAS1 space | 2 |
| Max nr of electrons in RAS3 space | 2 |
| Number of inactive orbitals | 43 |
| Number of active orbitals | 12 |
| Number of secondary orbitals | 635 |
| Spin quantum number | 1.0 |
| State symmetry | 5 |
| Total molecular charge | 0.00 |
Orbital specifications
Electrostatic moments
Charge
| 0.000 |
Dipole moment [Debye]
| 1 |
|---|
Quadrupole moment [Debye**Ang]
| 1 |
|---|
Population analysis
Mulliken atomic charges
Single-State CASPT2
| Root | Total energy (au) | ∆E (eV) | ∆E (cm-1) | Ref. Weight |
|---|---|---|---|---|
| 1 | -899.3124235276 | 0.00 | 0 | 0.50952 |
HZERO
| Type | Value |
|---|---|
| H(0): | NON-STANDARD IPEA |
| IPEA shift | 0.00000000 |
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