GENERAL INFO
| Title: | pt2_9e13o_1D |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/314881 |
| Program: | Molcas 23.02 - 251-g879886393 |
| Author: | Vlaisavljevich, Bess |
| Formula: | C12H30B3U |
| 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 (-1.0635 0.0004 0.0013 ) |
| Velocity quadrupole around (-1.0635 0.0004 0.0013 ) |
| Atomic mean-field integrals |
| Cholesky decomposed two-electron repulsion integrals |
| - CD Threshold: 0.10E-03 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| U1 | B14 | 2.525653 |
| U1 | B16 | 2.525426 |
| U1 | B15 | 2.525060 |
| C2 | C8 | 1.503326 |
| C2 | C3 | 1.412115 |
| C2 | C7 | 1.409041 |
| C3 | C9 | 1.503089 |
| C3 | C4 | 1.408991 |
| C4 | C10 | 1.503321 |
| C4 | C5 | 1.412047 |
| C5 | C11 | 1.503153 |
| C5 | C6 | 1.409030 |
| C6 | C12 | 1.503356 |
| C6 | C7 | 1.412136 |
| C7 | C13 | 1.503232 |
| C8 | H18 | 1.092888 |
| C8 | H17 | 1.090950 |
| C8 | H19 | 1.087280 |
| C9 | H32 | 1.096066 |
| C9 | H33 | 1.088723 |
| C9 | H34 | 1.087993 |
| C10 | H30 | 1.092929 |
| C10 | H29 | 1.090752 |
| C10 | H31 | 1.087430 |
| C11 | H26 | 1.096097 |
| C11 | H27 | 1.088742 |
| C11 | H28 | 1.087955 |
| C12 | H24 | 1.092933 |
| C12 | H23 | 1.090737 |
| C12 | H25 | 1.087404 |
| C13 | H20 | 1.096049 |
| C13 | H21 | 1.088721 |
| C13 | H22 | 1.087972 |
| B14 | H39 | 1.248407 |
| B14 | H41 | 1.248220 |
| B14 | H40 | 1.242656 |
| B14 | H42 | 1.196678 |
| B15 | H38 | 1.247980 |
| B15 | H35 | 1.247950 |
| B15 | H36 | 1.242751 |
| B15 | H37 | 1.196726 |
| B16 | H43 | 1.248222 |
| B16 | H46 | 1.247968 |
| B16 | H45 | 1.242632 |
| B16 | H44 | 1.196720 |
JOB |
RASSCF
Wave function specification
| Number of closed shell electrons | 200 |
| 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 | 100 |
| Number of active orbitals | 13 |
| Number of secondary orbitals | 391 |
| Spin quantum number | 0.5 |
| State symmetry | 1 |
| Total molecular charge | 0.00 |
Orbital specifications
| Symmetry species | 1 |
| a | |
| Frozen orbitals | 0 |
| Inactive orbitals | 100 |
| Active orbitals | 13 |
| RAS1 orbitals | 0 |
| RAS2 orbitals | 13 |
| RAS3 orbitals | 0 |
| Secondary orbitals | 391 |
| Deleted orbitals | 0 |
| Number of basis functions | 504 |
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 | -28496.068252 | 0.00 | 0 |
Wave functions / Weights of the most important CSFs
| Conf | 1111111111111 | 1 |
|---|
Natural Occupation numbers
Active orbitals
| Symmetry 1 | 1 |
|---|---|
| 101a | 0.032091 |
| 102a | 1.912992 |
| 103a | 0.081335 |
| 104a | 1.914011 |
| 105a | 1.959253 |
| 106a | 0.271974 |
| 107a | 0.006954 |
| 108a | 0.998982 |
| 109a | 0.080372 |
| 110a | 0.007136 |
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 | 92 |
| 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 | 46 |
| Number of active orbitals | 13 |
| Number of secondary orbitals | 391 |
| Spin quantum number | 0.5 |
| State symmetry | 1 |
| Total molecular charge | 0.00 |
Orbital specifications
| Symmetry species | 1 |
| a | |
| Frozen orbitals | 54 |
| Inactive orbitals | 46 |
| Active orbitals | 13 |
| Secondary orbitals | 391 |
| Deleted orbitals | 0 |
| Number of basis functions | 504 |
Single-State CASPT2
| Root | Total energy (au) | ∆E (eV) | ∆E (cm-1) | Ref. Weight |
|---|---|---|---|---|
| 1 | -28498.5701825820 | 0.00 | 0 | 0.53922 |
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