GENERAL INFO
| Title: | singlet-on-triplet-6e_6o |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472155 |
| Program: | Molcas 24.02 - 104-ge7f3928ab-dirty |
| Author: | Vlaisavljevich, Bess |
| Formula: | C40H36N3PRuS2 |
| Calculation type: | Single point |
| Method: | CASSCF CASPT2 |
MOLECULAR INFO
Symmetry
Character Table for C1
| Charge | 2.000 |
| Multiplicity | 1 |
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 (-0.0018 -0.0075 -0.0133 ) |
| Velocity quadrupole around (-0.0018 -0.0075 -0.0133 ) |
| Atomic mean-field integrals |
| RI decomposed two-electron repulsion integrals stored Cholesky style |
| - acCD auxiliary basis |
| - CD Threshold: 0.10E-03 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P6 | 2.410927 |
| Ru1 | S5 | 2.426407 |
| Ru1 | N2 | 2.009322 |
| Ru1 | S4 | 2.428329 |
| Ru1 | N78 | 2.146650 |
| Ru1 | N3 | 2.009778 |
| N2 | C37 | 1.405868 |
| N2 | C17 | 1.382570 |
| N3 | C7 | 1.380725 |
| N3 | C35 | 1.402703 |
| S4 | C9 | 1.805713 |
| S4 | C27 | 1.833252 |
| S5 | C18 | 1.806431 |
| S5 | C31 | 1.835436 |
| P6 | C56 | 1.834284 |
| P6 | C45 | 1.832106 |
| P6 | C67 | 1.830201 |
| C7 | C9 | 1.427636 |
| C7 | C8 | 1.416877 |
| C8 | C10 | 1.388071 |
| C8 | H11 | 1.082196 |
| C9 | C12 | 1.390600 |
| C10 | H14 | 1.085061 |
| C10 | C13 | 1.400445 |
| C12 | C13 | 1.398622 |
| C12 | H15 | 1.085145 |
| C13 | H16 | 1.084793 |
| C17 | C18 | 1.426988 |
| C17 | C19 | 1.416259 |
| C18 | C20 | 1.389474 |
| C19 | H22 | 1.082006 |
| C19 | C21 | 1.388773 |
| C20 | H24 | 1.085276 |
| C20 | C23 | 1.398937 |
| C21 | H25 | 1.085046 |
| C21 | C23 | 1.399617 |
| C23 | H26 | 1.084760 |
| C27 | H28 | 1.089243 |
| C27 | H30 | 1.091620 |
| C27 | H29 | 1.090220 |
| C31 | H32 | 1.091850 |
| C31 | H33 | 1.090303 |
| C31 | H34 | 1.088811 |
| C35 | C36 | 1.399503 |
| C35 | C37 | 1.434430 |
| C36 | C38 | 1.396997 |
| C36 | H39 | 1.081493 |
| C37 | C40 | 1.402235 |
| C38 | H42 | 1.084567 |
| C38 | C41 | 1.393923 |
| C40 | H43 | 1.082142 |
| C40 | C41 | 1.397854 |
| C41 | H44 | 1.084796 |
| C45 | C47 | 1.405983 |
| C45 | C46 | 1.402916 |
| C46 | C48 | 1.396453 |
| C46 | H49 | 1.084338 |
| C47 | C50 | 1.393255 |
| C47 | H51 | 1.085091 |
| C48 | C52 | 1.395320 |
| C48 | H53 | 1.085342 |
| C50 | H54 | 1.085677 |
| C50 | C52 | 1.398030 |
| C52 | H55 | 1.085378 |
| C56 | C57 | 1.406995 |
| C56 | C58 | 1.404149 |
| C57 | C59 | 1.393219 |
| C57 | H60 | 1.082006 |
| C58 | H62 | 1.083488 |
| C58 | C61 | 1.396071 |
| C59 | C63 | 1.397319 |
| C59 | H64 | 1.085737 |
| C61 | H65 | 1.085390 |
| C61 | C63 | 1.395177 |
| C63 | H66 | 1.085418 |
| C67 | C68 | 1.407299 |
| C67 | C69 | 1.400642 |
| C68 | H71 | 1.085839 |
| C68 | C70 | 1.392113 |
| C69 | H73 | 1.083709 |
| C69 | C72 | 1.397722 |
| C70 | C74 | 1.399487 |
| C70 | H75 | 1.085768 |
| C72 | C74 | 1.394843 |
| C72 | H76 | 1.085436 |
| C74 | H77 | 1.085565 |
| N78 | C79 | 1.158379 |
| C79 | C80 | 1.456853 |
| C80 | H81 | 1.094075 |
| C80 | H82 | 1.094082 |
| C80 | H83 | 1.094022 |
JOB |
RASSCF
Wave function specification
| Number of closed shell electrons | 380 |
| Number of electrons in active shells | 6 |
| Max number of holes in RAS1 space | 0 |
| Max nr of electrons in RAS3 space | 0 |
| Number of inactive orbitals | 190 |
| Number of active orbitals | 6 |
| Number of secondary orbitals | 644 |
| Spin quantum number | 0.0 |
| State symmetry | 1 |
| Total molecular charge | 2.00 |
Orbital specifications
| Symmetry species | 1 |
| a | |
| Frozen orbitals | 0 |
| Inactive orbitals | 190 |
| Active orbitals | 6 |
| RAS1 orbitals | 0 |
| RAS2 orbitals | 6 |
| RAS3 orbitals | 0 |
| Secondary orbitals | 644 |
| Deleted orbitals | 0 |
| Number of basis functions | 840 |
CI expansion specifications
| Number of determinants | 210 | ||
| 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 | -7365.783178 | 0.00 | 0 |
Wave functions / Weights of the most important CSFs
| Conf | 111111 | 1 |
|---|
Natural Occupation numbers
Active orbitals
| Symmetry 1 | 1 |
|---|---|
| 191a | 1.981769 |
| 192a | 1.982106 |
| 193a | 1.793986 |
| 194a | 0.206484 |
| 195a | 0.016082 |
| 196a | 0.019573 |
Electrostatic moments
Charge
| 2.000 |
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 | 234 |
| Number of electrons in active shells | 6 |
| Max number of holes in RAS1 space | 0 |
| Max nr of electrons in RAS3 space | 0 |
| Number of inactive orbitals | 117 |
| Number of active orbitals | 6 |
| Number of secondary orbitals | 644 |
| Spin quantum number | 0.0 |
| State symmetry | 1 |
| Total molecular charge | 2.00 |
Orbital specifications
| Symmetry species | 1 |
| a | |
| Frozen orbitals | 73 |
| Inactive orbitals | 117 |
| Active orbitals | 6 |
| Secondary orbitals | 644 |
| Deleted orbitals | 0 |
| Number of basis functions | 840 |
Single-State CASPT2
| Root | Total energy (au) | ∆E (eV) | ∆E (cm-1) | Ref. Weight |
|---|---|---|---|---|
| 1 | -7372.7045791882 | 0.00 | 0 | 0.27913 |
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