GENERAL INFO

Title: fe2n4_1a_caspt2_triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322221
Program: Molcas 24.02 - 104-ge7f3928ab-dirty
Author: Vlaisavljevich, Bess
Formula: C44H48Fe2N8
Calculation type: Single point
Method: CASSCF CASPT2

Atomic coordinates [Å]

Atom x y z basis set
TYPE (primitive) / [contracted]

MOLECULAR INFO

Symmetry

Character Table for C1
Charge 0.000
Multiplicity 3

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 (-0.0004 -0.0131 -0.0012 )
Velocity quadrupole around (-0.0004 -0.0131 -0.0012 )
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
Fe1 N8 2.204470
Fe1 N5 1.979432
Fe1 N7 2.013876
Fe1 Fe2 2.687328
Fe2 N6 1.981277
Fe2 N9 2.203193
Fe2 N3 2.014891
N3 C22 1.412270
N3 C13 1.393393
N4 C34 1.468043
N4 C27 1.481396
N4 C11 1.450762
N5 C19 1.388461
N5 C16 1.385971
N6 C21 1.388351
N6 C12 1.385929
N7 C24 1.412308
N7 C30 1.393206
N8 C51 1.479855
N8 C42 1.457658
N8 C50 1.471397
N9 C17 1.457975
N9 C44 1.479654
N9 C41 1.471506
N10 C47 1.467942
N10 C38 1.481227
N10 C14 1.450536
C11 C20 1.387194
C11 C16 1.423733
C12 C15 1.406182
C12 C14 1.423704
C13 C17 1.414072
C13 C18 1.406124
C14 C52 1.387249
C15 H55 1.080615
C15 C53 1.388205
C16 C26 1.406203
C17 C45 1.387418
C18 C23 1.386269
C18 H56 1.082001
C19 C36 1.406753
C19 C22 1.423285
C20 C28 1.393261
C20 H57 1.081264
C21 C25 1.406861
C21 C24 1.423177
C22 C33 1.398701
C23 H58 1.083476
C23 C37 1.391237
C24 C46 1.398526
C25 C35 1.387394
C25 H59 1.081377
C26 C39 1.388171
C26 H60 1.080634
C27 H62 1.095994
C27 H61 1.085075
C27 H63 1.090702
C28 C39 1.388838
C28 H64 1.081985
C29 H65 1.082691
C29 C43 1.391250
C29 C33 1.388316
C30 C32 1.405950
C30 C42 1.414060
C31 H66 1.082684
C31 C46 1.388322
C31 C35 1.391288
C32 H67 1.081999
C32 C40 1.386406
C33 H68 1.083366
C34 H70 1.096711
C34 H71 1.086351
C34 H69 1.088189
C35 H72 1.083145
C36 C43 1.387412
C36 H73 1.081450
C37 C45 1.390491
C37 H74 1.081897
C38 H98 1.096023
C38 H75 1.085057
C38 H76 1.090690
C39 H77 1.083443
C40 C49 1.391127
C40 H78 1.083475
C41 H81 1.089667
C41 H80 1.095805
C41 H79 1.083177
C42 C48 1.387269
C43 H82 1.083122
C44 H83 1.090116
C44 H84 1.096099
C44 H85 1.087438
C45 H86 1.082216
C46 H87 1.083373
C47 H88 1.088242
C47 H89 1.086290
C47 H99 1.096700
C48 C49 1.390673
C48 H90 1.082181
C49 H91 1.081897
C50 H93 1.095808
C50 H92 1.083126
C50 H94 1.089698
C51 H97 1.087441
C51 H96 1.096091
C51 H95 1.090197
C52 C54 1.393324
C52 H100 1.081296
C53 C54 1.388783
C53 H101 1.083463
C54 H102 1.081987

JOB |

RASSCF

Wave function specification
Number of closed shell electrons 412
Number of electrons in active shells 8
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 206
Number of active orbitals 16
Number of secondary orbitals 404
Spin quantum number 1.0
State symmetry 1
Total molecular charge 0.00

Orbital specifications
Symmetry species 1
a
Frozen orbitals 0
Inactive orbitals 206
Active orbitals 16
RAS1 orbitals 0
RAS2 orbitals 16
RAS3 orbitals 0
Secondary orbitals 404
Deleted orbitals 0
Number of basis functions 626

CI expansion specifications
Number of determinants 2446080
Number of root(s) required 1
CI roots used / Weights
1
1.00
Highest root included in the CI 1
Root passed to geometry opt. 1

Energies

Root Total energy (au) ∆E (eV) ∆E (cm-1)
1 -4671.875180 0.00 0

Wave functions / Weights of the most important CSFs

Conf 1111111111111111 1

Natural Occupation numbers

Active orbitals

Symmetry 1 1
207a 1.021447
208a 1.012680
209a 0.927462
210a 1.005012
211a 1.066312
212a 0.972945
213a 0.988879
214a 0.981382
215a 0.003156
216a 0.002816

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 284
Number of electrons in active shells 8
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 142
Number of active orbitals 16
Number of secondary orbitals 404
Spin quantum number 1.0
State symmetry 1
Total molecular charge 0.00

Orbital specifications
Symmetry species 1
a
Frozen orbitals 64
Inactive orbitals 142
Active orbitals 16
Secondary orbitals 404
Deleted orbitals 0
Number of basis functions 626

Single-State CASPT2

Root Total energy (au) ∆E (eV) ∆E (cm-1) Ref. Weight
1 -4677.3470823090 0.00 0 0.34607

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