GENERAL INFO
| Title: | pt2_9e13o_1D |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/314758 |
| Program: | Molcas 23.02 - 251-g879886393 |
| Author: | Vlaisavljevich, Bess |
| Formula: | C18H42B3U |
| 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 (-1.2922 -0.0011 -0.0700 ) |
| Velocity quadrupole around (-1.2922 -0.0011 -0.0700 ) |
| Atomic mean-field integrals |
| Cholesky decomposed two-electron repulsion integrals |
| - CD Threshold: 0.10E-03 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| U1 | B22 | 2.525655 |
| U1 | B20 | 2.521768 |
| U1 | B21 | 2.520911 |
| C2 | C8 | 1.529694 |
| C2 | C7 | 1.405489 |
| C2 | C3 | 1.397760 |
| C3 | C4 | 1.404618 |
| C3 | H35 | 1.080305 |
| C4 | C9 | 1.530305 |
| C4 | C5 | 1.402366 |
| C5 | C6 | 1.402648 |
| C5 | H36 | 1.080424 |
| C6 | C10 | 1.529432 |
| C6 | C7 | 1.398529 |
| C7 | H37 | 1.080205 |
| C8 | C17 | 1.537036 |
| C8 | C13 | 1.530631 |
| C8 | C14 | 1.527473 |
| C9 | C19 | 1.537011 |
| C9 | C16 | 1.530246 |
| C9 | C15 | 1.527707 |
| C10 | C18 | 1.536831 |
| C10 | C11 | 1.530680 |
| C10 | C12 | 1.527545 |
| C11 | H39 | 1.092540 |
| C11 | H38 | 1.091305 |
| C11 | H40 | 1.091210 |
| C12 | H42 | 1.092683 |
| C12 | H43 | 1.092234 |
| C12 | H41 | 1.091969 |
| C13 | H46 | 1.092658 |
| C13 | H45 | 1.091287 |
| C13 | H44 | 1.091049 |
| C14 | H48 | 1.092811 |
| C14 | H49 | 1.092096 |
| C14 | H47 | 1.091990 |
| C15 | H51 | 1.092706 |
| C15 | H52 | 1.092196 |
| C15 | H50 | 1.092025 |
| C16 | H55 | 1.092583 |
| C16 | H54 | 1.091356 |
| C16 | H53 | 1.091155 |
| C17 | H56 | 1.092986 |
| C17 | H58 | 1.092851 |
| C17 | H57 | 1.092491 |
| C18 | H59 | 1.092941 |
| C18 | H61 | 1.092824 |
| C18 | H60 | 1.092545 |
| C19 | H63 | 1.092987 |
| C19 | H62 | 1.092857 |
| C19 | H64 | 1.092503 |
| B20 | H27 | 1.247382 |
| B20 | H29 | 1.246592 |
| B20 | H28 | 1.242027 |
| B20 | H30 | 1.196184 |
| B21 | H23 | 1.248462 |
| B21 | H26 | 1.244868 |
| B21 | H24 | 1.243043 |
| B21 | H25 | 1.196262 |
| B22 | H31 | 1.247952 |
| B22 | H34 | 1.244491 |
| B22 | H33 | 1.243319 |
| B22 | H32 | 1.196236 |
JOB |
RASSCF
Wave function specification
| Number of closed shell electrons | 248 |
| 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 | 124 |
| Number of active orbitals | 13 |
| Number of secondary orbitals | 463 |
| Spin quantum number | 0.5 |
| State symmetry | 1 |
| Total molecular charge | 0.00 |
Orbital specifications
| Symmetry species | 1 |
| a | |
| Frozen orbitals | 0 |
| Inactive orbitals | 124 |
| Active orbitals | 13 |
| RAS1 orbitals | 0 |
| RAS2 orbitals | 13 |
| RAS3 orbitals | 0 |
| Secondary orbitals | 463 |
| Deleted orbitals | 0 |
| Number of basis functions | 600 |
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 | -28730.357817 | 0.00 | 0 |
Wave functions / Weights of the most important CSFs
| Conf | 1111111111111 | 1 |
|---|
Natural Occupation numbers
Active orbitals
| Symmetry 1 | 1 |
|---|---|
| 125a | 0.031550 |
| 126a | 0.080545 |
| 127a | 0.078595 |
| 128a | 1.914165 |
| 129a | 0.998473 |
| 130a | 0.007404 |
| 131a | 0.264306 |
| 132a | 1.915251 |
| 133a | 1.959751 |
| 134a | 0.292853 |
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 | 128 |
| 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 | 64 |
| Number of active orbitals | 13 |
| Number of secondary orbitals | 463 |
| Spin quantum number | 0.5 |
| State symmetry | 1 |
| Total molecular charge | 0.00 |
Orbital specifications
| Symmetry species | 1 |
| a | |
| Frozen orbitals | 60 |
| Inactive orbitals | 64 |
| Active orbitals | 13 |
| Secondary orbitals | 463 |
| Deleted orbitals | 0 |
| Number of basis functions | 600 |
Single-State CASPT2
| Root | Total energy (au) | ∆E (eV) | ∆E (cm-1) | Ref. Weight |
|---|---|---|---|---|
| 1 | -28733.6728142810 | 0.00 | 0 | 0.46844 |
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