GENERAL INFO
| Title: | pt2_9e13o_1D |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/314764 |
| Program: | Molcas 23.02 - 251-g879886393 |
| Author: | Vlaisavljevich, Bess |
| Formula: | C24H30B3U |
| 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 (-0.7476 0.0177 -0.0725 ) |
| Velocity quadrupole around (-0.7476 0.0177 -0.0725 ) |
| Atomic mean-field integrals |
| Cholesky decomposed two-electron repulsion integrals |
| - CD Threshold: 0.10E-03 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| U1 | B28 | 2.516290 |
| U1 | B26 | 2.511293 |
| U1 | B27 | 2.508949 |
| C2 | C8 | 1.477226 |
| C2 | C3 | 1.404846 |
| C2 | C7 | 1.403720 |
| C3 | C4 | 1.403216 |
| C3 | H41 | 1.082141 |
| C4 | C20 | 1.477444 |
| C4 | C5 | 1.402991 |
| C5 | C6 | 1.404334 |
| C5 | H42 | 1.081812 |
| C6 | C14 | 1.477703 |
| C6 | C7 | 1.403459 |
| C7 | H43 | 1.082059 |
| C8 | C10 | 1.395797 |
| C8 | C9 | 1.395636 |
| C9 | C11 | 1.384351 |
| C9 | H47 | 1.083386 |
| C10 | C12 | 1.384692 |
| C10 | H48 | 1.083809 |
| C11 | C13 | 1.387234 |
| C11 | H49 | 1.083702 |
| C12 | C13 | 1.386742 |
| C12 | H50 | 1.083780 |
| C13 | H51 | 1.083663 |
| C14 | C16 | 1.395813 |
| C14 | C15 | 1.395718 |
| C15 | C17 | 1.384260 |
| C15 | H52 | 1.083330 |
| C16 | C18 | 1.384921 |
| C16 | H53 | 1.083880 |
| C17 | C19 | 1.387356 |
| C17 | H54 | 1.083704 |
| C18 | C19 | 1.386660 |
| C18 | H55 | 1.083787 |
| C19 | H56 | 1.083687 |
| C20 | C21 | 1.395867 |
| C20 | C22 | 1.395776 |
| C21 | C23 | 1.384244 |
| C21 | H57 | 1.083355 |
| C22 | C24 | 1.384894 |
| C22 | H58 | 1.083861 |
| C23 | C25 | 1.387415 |
| C23 | H44 | 1.083691 |
| C24 | C25 | 1.386639 |
| C24 | H45 | 1.083766 |
| C25 | H46 | 1.083685 |
| B26 | H33 | 1.249742 |
| B26 | H35 | 1.245234 |
| B26 | H34 | 1.244329 |
| B26 | H36 | 1.195763 |
| B27 | H32 | 1.249118 |
| B27 | H29 | 1.248393 |
| B27 | H30 | 1.244878 |
| B27 | H31 | 1.195042 |
| B28 | H37 | 1.246531 |
| B28 | H40 | 1.246112 |
| B28 | H39 | 1.243128 |
| B28 | H38 | 1.196119 |
JOB |
RASSCF
Wave function specification
| Number of closed shell electrons | 272 |
| 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 | 136 |
| Number of active orbitals | 13 |
| Number of secondary orbitals | 523 |
| Spin quantum number | 0.5 |
| State symmetry | 1 |
| Total molecular charge | 0.00 |
Orbital specifications
| Symmetry species | 1 |
| a | |
| Frozen orbitals | 0 |
| Inactive orbitals | 136 |
| Active orbitals | 13 |
| RAS1 orbitals | 0 |
| RAS2 orbitals | 13 |
| RAS3 orbitals | 0 |
| Secondary orbitals | 523 |
| Deleted orbitals | 0 |
| Number of basis functions | 672 |
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 | -28950.792512 | 0.00 | 0 |
Wave functions / Weights of the most important CSFs
| Conf | 1111111111111 | 1 |
|---|
Natural Occupation numbers
Active orbitals
| Symmetry 1 | 1 |
|---|---|
| 137a | 0.077465 |
| 138a | 0.031557 |
| 139a | 0.079041 |
| 140a | 1.915565 |
| 141a | 1.916759 |
| 142a | 0.259631 |
| 143a | 0.007074 |
| 144a | 1.447535 |
| 145a | 0.998013 |
| 146a | 1.960007 |
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 | 140 |
| 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 | 70 |
| Number of active orbitals | 13 |
| Number of secondary orbitals | 523 |
| Spin quantum number | 0.5 |
| State symmetry | 1 |
| Total molecular charge | 0.00 |
Orbital specifications
| Symmetry species | 1 |
| a | |
| Frozen orbitals | 66 |
| Inactive orbitals | 70 |
| Active orbitals | 13 |
| Secondary orbitals | 523 |
| Deleted orbitals | 0 |
| Number of basis functions | 672 |
Single-State CASPT2
| Root | Total energy (au) | ∆E (eV) | ∆E (cm-1) | Ref. Weight |
|---|---|---|---|---|
| 1 | -28954.8227821444 | 0.00 | 0 | 0.40569 |
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