GENERAL INFO
| Title: | pt2_9e13o_1Q |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/314773 |
| Program: | Molcas 23.02 - 251-g879886393 |
| Author: | Vlaisavljevich, Bess |
| Formula: | C15H36B3U |
| Calculation type: | Single point |
| Method: | CASSCF CASPT2 |
MOLECULAR INFO
Symmetry
Character Table for C1
| Charge | 0.000 |
| Multiplicity | 4 |
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 (-1.3696 -0.0588 -0.0057 ) |
| Velocity quadrupole around (-1.3696 -0.0588 -0.0057 ) |
| Atomic mean-field integrals |
| Cholesky decomposed two-electron repulsion integrals |
| - CD Threshold: 0.10E-03 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| U1 | B18 | 2.519383 |
| U1 | B19 | 2.519376 |
| U1 | B17 | 2.519085 |
| C2 | C8 | 1.512671 |
| C2 | C3 | 1.409400 |
| C2 | C7 | 1.393807 |
| C3 | C4 | 1.393697 |
| C3 | H35 | 1.083401 |
| C4 | C9 | 1.512764 |
| C4 | C5 | 1.409488 |
| C5 | C6 | 1.393813 |
| C5 | H36 | 1.083414 |
| C6 | C10 | 1.512755 |
| C6 | C7 | 1.409471 |
| C7 | H37 | 1.083443 |
| C8 | C13 | 1.531049 |
| C8 | C14 | 1.520663 |
| C8 | H20 | 1.095381 |
| C9 | C16 | 1.531068 |
| C9 | C15 | 1.520584 |
| C9 | H22 | 1.095413 |
| C10 | C11 | 1.531079 |
| C10 | C12 | 1.520568 |
| C10 | H21 | 1.095430 |
| C11 | H40 | 1.093551 |
| C11 | H39 | 1.092318 |
| C11 | H38 | 1.092015 |
| C12 | H43 | 1.093592 |
| C12 | H42 | 1.091903 |
| C12 | H41 | 1.091595 |
| C13 | H44 | 1.093529 |
| C13 | H46 | 1.092323 |
| C13 | H45 | 1.092002 |
| C14 | H49 | 1.093608 |
| C14 | H48 | 1.091858 |
| C14 | H47 | 1.091634 |
| C15 | H52 | 1.093613 |
| C15 | H51 | 1.091876 |
| C15 | H50 | 1.091636 |
| C16 | H53 | 1.093517 |
| C16 | H55 | 1.092323 |
| C16 | H54 | 1.091972 |
| B17 | H27 | 1.248779 |
| B17 | H29 | 1.248016 |
| B17 | H28 | 1.243125 |
| B17 | H30 | 1.195887 |
| B18 | H26 | 1.249169 |
| B18 | H23 | 1.247713 |
| B18 | H24 | 1.243068 |
| B18 | H25 | 1.195868 |
| B19 | H31 | 1.248942 |
| B19 | H34 | 1.247837 |
| B19 | H33 | 1.243129 |
| B19 | H32 | 1.195846 |
JOB |
RASSCF
Wave function specification
| Number of closed shell electrons | 224 |
| 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 | 112 |
| Number of active orbitals | 13 |
| Number of secondary orbitals | 427 |
| Spin quantum number | 1.5 |
| State symmetry | 1 |
| Total molecular charge | 0.00 |
Orbital specifications
| Symmetry species | 1 |
| a | |
| Frozen orbitals | 0 |
| Inactive orbitals | 112 |
| Active orbitals | 13 |
| RAS1 orbitals | 0 |
| RAS2 orbitals | 13 |
| RAS3 orbitals | 0 |
| Secondary orbitals | 427 |
| Deleted orbitals | 0 |
| Number of basis functions | 552 |
CI expansion specifications
| Number of determinants | 490776 | ||
| 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 | -28613.266839 | 0.00 | 0 |
Wave functions / Weights of the most important CSFs
| Conf | 1111111111111 | 1 |
|---|
Natural Occupation numbers
Active orbitals
| Symmetry 1 | 1 |
|---|---|
| 113a | 0.088506 |
| 114a | 0.083075 |
| 115a | 0.032537 |
| 116a | 1.915150 |
| 117a | 0.065460 |
| 118a | 1.916081 |
| 119a | 0.922940 |
| 120a | 0.935290 |
| 121a | 1.962821 |
| 122a | 0.075579 |
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 | 110 |
| 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 | 55 |
| Number of active orbitals | 13 |
| Number of secondary orbitals | 427 |
| Spin quantum number | 1.5 |
| State symmetry | 1 |
| Total molecular charge | 0.00 |
Orbital specifications
| Symmetry species | 1 |
| a | |
| Frozen orbitals | 57 |
| Inactive orbitals | 55 |
| Active orbitals | 13 |
| Secondary orbitals | 427 |
| Deleted orbitals | 0 |
| Number of basis functions | 552 |
Single-State CASPT2
| Root | Total energy (au) | ∆E (eV) | ∆E (cm-1) | Ref. Weight |
|---|---|---|---|---|
| 1 | -28616.1592247844 | 0.00 | 0 | 0.50319 |
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