GENERAL INFO

Title: /RMS-CASPT2/optimizations cyclazine_optT1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/77
Program: Molcas 23.02 - 466-g944b24d
Author: Pires-Valverde, Danillo
Formula: C12H9N
Calculation type: Geometry optimization
Method: CASSCF CASPT2

Atomic coordinates [Å] (optimized)

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
Orbital angular momentum around (-4.8376 1.8957 -0.0819 )
Velocity quadrupole around (-4.8376 1.8957 -0.0819 )
RI decomposed two-electron repulsion integrals stored Cholesky style
- acCD auxiliary basis
- CD Threshold: 0.10E-03

Bond distances

Atom1 Atom2 Distance
C1 C2 1.394407
C1 C12 1.394354
C1 H22 1.081871
C2 C3 1.399197
C2 H21 1.082917
C3 N13 1.412934
C3 C4 1.399296
C4 C5 1.394405
C4 H18 1.082908
C5 C6 1.394288
C5 H14 1.081877
C6 C7 1.399301
C6 H19 1.082914
C7 N13 1.412871
C7 C8 1.399336
C8 C9 1.394305
C8 H17 1.082911
C9 C10 1.394370
C9 H15 1.081880
C10 C11 1.399340
C10 H16 1.082908
C11 N13 1.412923
C11 C12 1.399207
C12 H20 1.082918

JOB |

RASSCF

Wave function specification
Number of closed shell electrons 76
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 38
Number of active orbitals 12
Number of secondary orbitals 407
Spin quantum number 1.0
State symmetry 1
Total molecular charge 0.00

Orbital specifications
Symmetry species 1
a
Frozen orbitals 0
Inactive orbitals 38
Active orbitals 12
RAS1 orbitals 0
RAS2 orbitals 12
RAS3 orbitals 0
Secondary orbitals 407
Deleted orbitals 0
Number of basis functions 457

CI expansion specifications
Number of determinants 627264
Number of root(s) required 3
CI roots used / Weights
1 2 3
0.333 0.333 0.333
Highest root included in the CI 3
Root passed to geometry opt. 3

Energies

Root Total energy (au) ∆E (eV) ∆E (cm-1)
1 -514.334938 0.00 0
2 -514.286232 1.33 10690
3 -514.286205 1.33 10695

Wave functions / Weights of the most important CSFs

Conf 111111111111 Roots
1 2 3

Natural Occupation numbers

Active orbitals

Symmetry 1 Roots
1 2 3
39a 1.941952 1.935180 1.928474
40a 1.941891 1.927266 1.937020
41a 1.946293 1.933062 1.930175
42a 1.862459 1.819643 1.851216
43a 1.862543 1.851716 1.820087
44a 0.989478 0.992397 0.992024
45a 0.979869 0.356204 0.356379
46a 0.157788 0.176051 0.810338
47a 0.157866 0.810827 0.176593
48a 0.060231 0.076301 0.077137

Electrostatic moments

Charge
0.000

Dipole moment [Debye]

Roots
1 2 3

Quadrupole moment [Debye**Ang]

Roots
1 2 3

Population analysis

Mulliken atomic charges

CASPT2

Wave function specification
Number of closed shell electrons 50
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 25
Number of active orbitals 12
Number of secondary orbitals 407
Spin quantum number 1.0
State symmetry 1
Total molecular charge 0.00

Orbital specifications
Symmetry species 1
a
Frozen orbitals 13
Inactive orbitals 25
Active orbitals 12
Secondary orbitals 407
Deleted orbitals 0
Number of basis functions 457

Electrostatic moments

Charge
0.000

Dipole moment [Debye]

Roots
1 2 3

Quadrupole moment [Debye**Ang]

Roots
1 2 3

Population analysis

Mulliken atomic charges

Single-State CASPT2

Root Total energy (au) ∆E (eV) ∆E (cm-1) Ref. Weight
1 -516.2685811908 0.00 0 0.61186
2 -516.2281628444 1.10 8871 0.60857
3 -516.2281375331 1.10 8876 0.60857

MCLR

Wave function specification
Number of closed shell electrons 76
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 38
Number of active orbitals 12
Number of secondary orbitals 407
Spin quantum number 1.0
State symmetry 1
Total molecular charge 0.00

Electrostatic moments

Charge
0.000

Dipole moment [Debye]

1

Quadrupole moment [Debye**Ang]

1

LAST_ENERGY

Wave function specification
Number of closed shell electrons 50
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 25
Number of active orbitals 12
Number of secondary orbitals 407
Spin quantum number 1.0
State symmetry 1
Total molecular charge 0.00

Orbital specifications
Symmetry species 1
a
Frozen orbitals 13
Inactive orbitals 25
Active orbitals 12
Secondary orbitals 407
Deleted orbitals 0
Number of basis functions 457

CI expansion specifications
Number of determinants 627264
Number of root(s) required 3
CI roots used / Weights
1 2 3
0.333 0.333 0.333
Highest root included in the CI 3
Root passed to geometry opt. 3

Energies

Root Total energy (au) ∆E (eV) ∆E (cm-1)
1 -514.335305 0.00 0
2 -514.286309 1.33 10753
3 -514.286270 1.33 10762

Wave functions / Weights of the most important CSFs

Conf 111111111111 Roots
1 2 3

Natural Occupation numbers

Active orbitals

Symmetry 1 Roots
1 2 3
39a 1.943015 1.938073 1.928650
40a 1.943012 1.932058 1.933813
41a 1.947111 1.929370 1.936862
42a 1.864851 1.854636 1.823082
43a 1.864785 1.823345 1.854757
44a 0.989451 0.991837 0.992000
45a 0.980056 0.348240 0.348513
46a 0.155393 0.172951 0.815311
47a 0.155463 0.815425 0.172918
48a 0.059171 0.075131 0.075983

Electrostatic moments

Charge
0.000

Dipole moment [Debye]

Roots
1 2 3

Quadrupole moment [Debye**Ang]

Roots
1 2 3

Population analysis

Mulliken atomic charges

Single-State CASPT2

Root Total energy (au) ∆E (eV) ∆E (cm-1) Ref. Weight
1 -516.2688336478 0.00 0 0.61257
2 -516.2281577507 1.11 8927 0.60928
3 -516.2281236802 1.11 8935 0.60928

Report data Creative Commons License
This HTML file Creative Commons License