GENERAL INFO

Title: /RMS-CASPT2/optimizations cyclazine_optS0S1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/76
Program: Molcas 23.02 - 466-g944b24d
Author: Pires-Valverde, Danillo
Formula: C12H9N
Calculation type: Single point Incomplete
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 1

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 (-4.8422 1.8963 0.0693 )
Velocity quadrupole around (-4.8422 1.8963 0.0693 )
RI decomposed two-electron repulsion integrals stored Cholesky style
- acCD auxiliary basis
- CD Threshold: 0.10E-03

Bond distances

Atom1 Atom2 Distance
C1 C12 1.405566
C1 C2 1.400693
C1 H22 1.080636
C2 C3 1.395066
C2 H21 1.084000
C3 N13 1.452250
C3 C4 1.396246
C4 C5 1.400674
C4 H18 1.083993
C5 C6 1.406670
C5 H14 1.080535
C6 C7 1.393364
C6 H19 1.083851
C7 N13 1.451414
C7 C8 1.395926
C8 C9 1.403398
C8 H17 1.083968
C9 C10 1.402724
C9 H15 1.080510
C10 C11 1.396907
C10 H16 1.083952
C11 N13 1.451902
C11 C12 1.392724
C12 H20 1.083900

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 0.0
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 427350
Number of root(s) required 4
CI roots used / Weights
1 2 3 4
0.250 0.250 0.250 0.250
Highest root included in the CI 4
Root passed to geometry opt. 4

Energies

Root Total energy (au) ∆E (eV) ∆E (cm-1)
1 -514.340279 0.00 0
2 -514.308317 0.87 7015
3 -514.235057 2.86 23093
4 -514.206876 3.63 29278

Wave functions / Weights of the most important CSFs

Conf 111111111111 Roots
1 2 3 4

Natural Occupation numbers

Active orbitals

Symmetry 1 Roots
1 2 3 4
39a 1.936763 1.940047 1.953471 1.907637
40a 1.937057 1.940267 1.954197 1.901791
41a 1.946432 1.942703 1.953815 1.919776
42a 1.856137 1.868580 1.902142 1.658204
43a 1.855133 1.868730 1.902279 1.749240
44a 1.002395 1.544549 0.529122 1.013355
45a 0.996097 0.421320 1.486554 0.813526
46a 0.149096 0.157405 0.104382 0.447447
47a 0.147938 0.155249 0.100723 0.352729
48a 0.046885 0.039666 0.029570 0.056948

Electrostatic moments

Charge
0.000

Dipole moment [Debye]

Roots
1 2 3 4

Quadrupole moment [Debye**Ang]

Roots
1 2 3 4

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 0.0
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 4

Quadrupole moment [Debye**Ang]

Roots
1 2 3 4

Population analysis

Mulliken atomic charges

Single-State CASPT2

Root Total energy (au) ∆E (eV) ∆E (cm-1) Ref. Weight
1 -516.2546180408 0.00 0 0.61644
2 -516.2447502016 0.27 2166 0.61010
3 -516.2143965884 1.09 8828 0.60239
4 -516.1600511917 2.57 20755 0.60238

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 0.0
State symmetry 1
Total molecular charge 0.00

Electrostatic moments

Charge
0.000

Dipole moment [Debye]

1

Quadrupole moment [Debye**Ang]

1

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 0.0
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 4

Quadrupole moment [Debye**Ang]

Roots
1 2 3 4

Population analysis

Mulliken atomic charges

Single-State CASPT2

Root Total energy (au) ∆E (eV) ∆E (cm-1) Ref. Weight
1 -516.2546180408 0.00 0 0.61644
2 -516.2447502016 0.27 2166 0.61010
3 -516.2143965884 1.09 8828 0.60239
4 -516.1600511917 2.57 20755 0.60238

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 0.0
State symmetry 1
Total molecular charge 0.00

Electrostatic moments

Charge
0.000

Dipole moment [Debye]

1

Quadrupole moment [Debye**Ang]

1

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 0.0
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 4

Quadrupole moment [Debye**Ang]

Roots
1 2 3 4

Population analysis

Mulliken atomic charges

Single-State CASPT2

Root Total energy (au) ∆E (eV) ∆E (cm-1) Ref. Weight
1 -516.2546180408 0.00 0 0.61644
2 -516.2447502016 0.27 2166 0.61010
3 -516.2143965884 1.09 8828 0.60239
4 -516.1600511917 2.57 20755 0.60238

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 0.0
State symmetry 1
Total molecular charge 0.00

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