GENERAL INFO
| Title: | pt2_9e13o_1D |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/314784 |
| Program: | Molcas 23.02 - 251-g879886393 |
| Author: | Vlaisavljevich, Bess |
| Formula: | C7H20B3U |
| Calculation type: | Single point |
| Method: | CASSCF CASPT2 |
MOLECULAR INFO
Symmetry
Character Table for C1
| Charge | 0.000 |
| Multiplicity | 2 |
Integrals
| Multipole Moment integrals up to order 2 |
| Kinetic Energy integrals |
| Nuclear Attraction integrals (point charge) |
| One-Electron Hamiltonian integrals |
| Velocity 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 |
| Orbital angular momentum around (-0.4931 0.1535 -0.4321 ) |
| Velocity quadrupole around (-0.4931 0.1535 -0.4321 ) |
| Atomic mean-field integrals |
| Cholesky decomposed two-electron repulsion integrals |
| - CD Threshold: 0.10E-03 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| U1 | B9 | 2.514743 |
| U1 | B10 | 2.511158 |
| U1 | B11 | 2.509858 |
| C2 | C3 | 1.399731 |
| C2 | C7 | 1.394327 |
| C2 | H27 | 1.082569 |
| C3 | C4 | 1.399841 |
| C3 | H28 | 1.083594 |
| C4 | C8 | 1.495171 |
| C4 | C5 | 1.405674 |
| C5 | C6 | 1.395719 |
| C5 | H24 | 1.083675 |
| C6 | C7 | 1.398073 |
| C6 | H25 | 1.082457 |
| C7 | H26 | 1.082385 |
| C8 | H29 | 1.094593 |
| C8 | H30 | 1.090152 |
| C8 | H31 | 1.089711 |
| B9 | H16 | 1.250290 |
| B9 | H18 | 1.248590 |
| B9 | H17 | 1.243414 |
| B9 | H19 | 1.195334 |
| B10 | H12 | 1.250620 |
| B10 | H15 | 1.249442 |
| B10 | H13 | 1.244427 |
| B10 | H14 | 1.194920 |
| B11 | H20 | 1.250552 |
| B11 | H23 | 1.249699 |
| B11 | H22 | 1.244819 |
| B11 | H21 | 1.194930 |
JOB |
RASSCF
Wave function specification
| Number of closed shell electrons | 160 |
| Number of electrons in active shells | 9 |
| Max number of holes in RAS1 space | 0 |
| Max nr of electrons in RAS3 space | 0 |
| Number of inactive orbitals | 80 |
| Number of active orbitals | 13 |
| Number of secondary orbitals | 331 |
| Spin quantum number | 0.5 |
| State symmetry | 1 |
| Total molecular charge | 0.00 |
Orbital specifications
| Symmetry species | 1 |
| a | |
| Frozen orbitals | 0 |
| Inactive orbitals | 80 |
| Active orbitals | 13 |
| RAS1 orbitals | 0 |
| RAS2 orbitals | 13 |
| RAS3 orbitals | 0 |
| Secondary orbitals | 331 |
| Deleted orbitals | 0 |
| Number of basis functions | 424 |
CI expansion specifications
| Number of determinants | 920205 | ||
| 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 | -28300.833959 | 0.00 | 0 |
Wave functions / Weights of the most important CSFs
| Conf | 1111111111111 | 1 |
|---|
Natural Occupation numbers
Active orbitals
| Symmetry 1 | 1 |
|---|---|
| 81a | 0.076825 |
| 82a | 0.033200 |
| 83a | 0.094562 |
| 84a | 1.917704 |
| 85a | 1.961577 |
| 86a | 0.192336 |
| 87a | 0.180404 |
| 88a | 0.008613 |
| 89a | 1.916365 |
| 90a | 1.601303 |
Electrostatic moments
Charge
| 0.000 |
Dipole moment [Debye]
| 1 |
|---|
Quadrupole moment [Debye**Ang]
| 1 |
|---|
Population analysis
LoProp Charges
Mulliken atomic charges
CASPT2
Wave function specification
| Number of closed shell electrons | 62 |
| Number of electrons in active shells | 9 |
| Max number of holes in RAS1 space | 0 |
| Max nr of electrons in RAS3 space | 0 |
| Number of inactive orbitals | 31 |
| Number of active orbitals | 13 |
| Number of secondary orbitals | 331 |
| Spin quantum number | 0.5 |
| State symmetry | 1 |
| Total molecular charge | 0.00 |
Orbital specifications
| Symmetry species | 1 |
| a | |
| Frozen orbitals | 49 |
| Inactive orbitals | 31 |
| Active orbitals | 13 |
| Secondary orbitals | 331 |
| Deleted orbitals | 0 |
| Number of basis functions | 424 |
Single-State CASPT2
| Root | Total energy (au) | ∆E (eV) | ∆E (cm-1) | Ref. Weight |
|---|---|---|---|---|
| 1 | -28302.6581026869 | 0.00 | 0 | 0.61606 |
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