GENERAL INFO
| Title: | /CASSCF_Calculations_on_XII_reduced_species Mo2H_Quin_CASSCF_12_12 |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/2215 |
| Program: | Molcas 23.10 - 591-ge1a33bc |
| Author: | Puiggalí I Jou, Jordi |
| Formula: | H13Mo3O62P2W15 |
| Calculation type: | Single point |
| Method: | CASSCF |
MOLECULAR INFO
Symmetry
Character Table for C1
| Charge | -5.000 |
| Multiplicity | 5 |
Integrals
| Multipole Moment integrals up to order 2 |
| Kinetic Energy integrals |
| Nuclear Attraction integrals (point charge) |
| One-Electron Hamiltonian integrals modified with ECP contributions |
| Velocity integrals |
| Pseudo Potential integrals |
| Orbital angular momentum around ( 0.1864 -0.0518 0.0760 ) |
| Velocity quadrupole around ( 0.1864 -0.0518 0.0760 ) |
| RI decomposed two-electron repulsion integrals stored Cholesky style |
| - acCD auxiliary basis |
| - CD Threshold: 0.10E-03 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| W1 | O29 | 2.083378 |
| W1 | O88 | 1.706996 |
| W1 | O58 | 1.836837 |
| W1 | O40 | 1.916086 |
| W1 | O25 | 1.876305 |
| W2 | O43 | 1.904739 |
| W2 | O24 | 1.906054 |
| W2 | O49 | 1.707507 |
| W2 | O48 | 1.963923 |
| W2 | O22 | 1.897238 |
| W3 | O45 | 1.707743 |
| W3 | O63 | 1.879892 |
| W3 | O27 | 1.871590 |
| W3 | O50 | 1.953949 |
| W3 | O23 | 1.973837 |
| W4 | O24 | 1.912460 |
| W4 | O55 | 1.705270 |
| W4 | O39 | 2.111194 |
| W4 | O66 | 1.877221 |
| W4 | O41 | 1.840481 |
| W5 | O54 | 2.108627 |
| W5 | O59 | 1.703282 |
| W5 | O63 | 1.903548 |
| W5 | O28 | 1.931067 |
| W5 | O42 | 1.866270 |
| W6 | O31 | 1.707473 |
| W6 | O50 | 1.893229 |
| W6 | O48 | 1.846985 |
| W6 | O47 | 2.130455 |
| W6 | O53 | 1.835042 |
| W7 | O57 | 1.921073 |
| W7 | O42 | 1.887799 |
| W7 | O58 | 2.003007 |
| W7 | O56 | 1.703794 |
| W7 | O37 | 1.942446 |
| W8 | O38 | 1.707322 |
| W8 | O57 | 1.840575 |
| W8 | O23 | 1.831664 |
| W8 | O29 | 2.179960 |
| W8 | O26 | 1.933294 |
| W9 | O40 | 1.962885 |
| W9 | O68 | 1.706270 |
| W9 | O51 | 1.931587 |
| W9 | O33 | 1.926926 |
| W9 | O34 | 1.845252 |
| W10 | O30 | 1.941538 |
| W10 | O28 | 1.888022 |
| W10 | O66 | 1.914627 |
| W10 | O73 | 1.705048 |
| W10 | O60 | 1.927354 |
| W11 | O71 | 1.707105 |
| W11 | O37 | 1.890600 |
| W11 | O69 | 1.844515 |
| W11 | O60 | 1.851508 |
| W11 | O32 | 2.192838 |
| W12 | O44 | 1.829604 |
| W12 | O25 | 1.967495 |
| W12 | O36 | 1.702772 |
| W12 | O32 | 2.073846 |
| W12 | O33 | 1.886678 |
| W13 | O44 | 1.958918 |
| W13 | O21 | 1.909766 |
| W13 | O75 | 1.703574 |
| W13 | O41 | 1.921864 |
| W13 | O69 | 1.946612 |
| W14 | O22 | 1.898068 |
| W14 | O70 | 1.704902 |
| W14 | O34 | 1.984677 |
| W14 | O21 | 1.883925 |
| W14 | O62 | 1.970217 |
| W15 | O26 | 1.906175 |
| W15 | O53 | 1.957000 |
| W15 | O62 | 1.840349 |
| W15 | O65 | 1.707152 |
| W15 | O51 | 1.915087 |
| Mo16 | O61 | 2.112512 |
| Mo16 | O82 | 2.218434 |
| Mo16 | O47 | 2.114091 |
| Mo16 | Mo18 | 2.665832 |
| Mo16 | O43 | 1.985038 |
| Mo16 | O46 | 2.100070 |
| Mo16 | Mo17 | 2.675461 |
| Mo16 | O35 | 2.086506 |
| Mo17 | O30 | 1.894732 |
| Mo17 | O52 | 1.873803 |
| Mo17 | O85 | 2.239581 |
| Mo17 | O35 | 2.097901 |
| Mo17 | O46 | 2.111491 |
| Mo17 | O39 | 2.236659 |
| Mo17 | Mo18 | 2.561200 |
| Mo18 | O54 | 2.136733 |
| Mo18 | O61 | 2.103154 |
| Mo18 | O79 | 2.223474 |
| Mo18 | O27 | 2.046575 |
| Mo18 | O52 | 2.027430 |
| Mo18 | O35 | 2.092486 |
| P19 | O77 | 1.600416 |
| P19 | O64 | 1.554783 |
| P19 | O67 | 1.555382 |
| P19 | O74 | 1.551781 |
| P20 | O72 | 1.533407 |
| P20 | O35 | 1.671240 |
| P20 | O78 | 1.532221 |
| P20 | O76 | 1.530168 |
| O29 | H95 | 0.976794 |
| O32 | H94 | 0.972733 |
| O39 | H90 | 0.976156 |
| O46 | H93 | 0.968257 |
| O47 | H89 | 0.979221 |
| O54 | H91 | 0.972225 |
| O61 | H92 | 0.968913 |
| O79 | H81 | 0.971823 |
| O79 | H80 | 0.970475 |
| O82 | H83 | 0.971090 |
| O82 | H84 | 0.972481 |
| O85 | H86 | 0.971123 |
| O85 | H87 | 0.971198 |
JOB |
CASSCF
Wave function specification
| Number of closed shell electrons | 784 |
| Number of electrons in active shells | 12 |
| Max number of holes in RAS1 space | 0 |
| Max nr of electrons in RAS3 space | 0 |
| Number of inactive orbitals | 392 |
| Number of active orbitals | 12 |
| Number of secondary orbitals | 602 |
| Spin quantum number | 2.0 |
| State symmetry | 1 |
| Total molecular charge | -5.00 |
Orbital specifications
| Symmetry species | 1 |
| a | |
| Frozen orbitals | 0 |
| Inactive orbitals | 392 |
| Active orbitals | 12 |
| RAS1 orbitals | 0 |
| RAS2 orbitals | 12 |
| RAS3 orbitals | 0 |
| Secondary orbitals | 602 |
| Deleted orbitals | 0 |
| Number of basis functions | 1006 |
CI expansion specifications
| Number of determinants | 245025 | ||
| 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 | -6539.152269 | 0.00 | 0 |
Wave functions / Weights of the most important CSFs
| Conf | 111111111111 | 1 |
|---|
Natural Occupation numbers
Active orbitals
| Symmetry 1 | 1 |
|---|---|
| 393a | 1.786394 |
| 394a | 1.726547 |
| 395a | 1.642590 |
| 396a | 1.517406 |
| 397a | 1.014277 |
| 398a | 0.998593 |
| 399a | 0.999407 |
| 400a | 0.483390 |
| 401a | 0.981127 |
| 402a | 0.214416 |
Electrostatic moments
Charge
| -5.000 |
Dipole moment [Debye]
| 1 |
|---|
Quadrupole moment [Debye**Ang]
| 1 |
|---|
Population analysis
Mulliken atomic charges
Report data
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