GENERAL INFO

Title: /RMS-CASPT2/optimizations pentazine_optT1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/70
Program: Molcas 23.02 - 466-g944b24d
Author: Pires-Valverde, Danillo
Formula: C8H5N5
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 ( 0.0633 0.0032 -0.0001 )
Velocity quadrupole around ( 0.0633 0.0032 -0.0001 )
RI decomposed two-electron repulsion integrals stored Cholesky style
- acCD auxiliary basis
- CD Threshold: 0.10E-03

Bond distances

Atom1 Atom2 Distance
C1 C14 1.407406
C1 N10 1.388187
C1 N11 1.349535
C2 N9 1.372560
C2 N12 1.372560
C2 N10 1.371410
C3 N11 1.366466
C3 N12 1.307988
C3 H5 1.084724
C4 C13 1.407407
C4 N10 1.388188
C4 N8 1.349535
C6 N8 1.366466
C6 N9 1.307988
C6 H7 1.084724
C13 C15 1.394252
C13 H16 1.082082
C14 C15 1.394251
C14 H18 1.082082
C15 H17 1.080668

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 383
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 383
Deleted orbitals 0
Number of basis functions 433

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 -578.360614 0.00 0
2 -578.313773 1.27 10280
3 -578.313015 1.30 10447

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 1.938340 1.940809 1.934565
40a 1.937928 1.932878 1.934998
41a 0.144464 0.131838 0.850440
42a 0.042513 0.043655 0.045998
43a 1.001613 1.014626 1.015287
44a 0.062911 0.077962 0.080846
45a 0.977571 0.221560 0.285124
46a 1.941032 1.930670 1.923866
47a 0.145165 0.894788 0.150997
48a 0.068131 0.078330 0.079629

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 383
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 383
Deleted orbitals 0
Number of basis functions 433

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 -580.4151951049 0.00 0 0.61108
2 -580.3831888057 0.87 7025 0.60601
3 -580.3787874587 0.99 7991 0.60693

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 383
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 383
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 383
Deleted orbitals 0
Number of basis functions 433

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 -578.350334 0.00 0
2 -578.322355 0.76 6141
3 -578.305055 1.23 9937

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 1.934855 1.944666 1.933424
40a 1.934719 1.934005 1.931823
41a 0.134098 0.115285 0.843170
42a 0.044113 0.042431 0.047712
43a 1.002552 1.017514 1.017557
44a 0.065863 0.075591 0.083585
45a 0.975412 0.180776 0.269577
46a 1.939120 1.931565 1.920716
47a 0.160627 0.929523 0.173841
48a 0.072964 0.076089 0.081661

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 -580.4092003173 0.00 0 0.60950
2 -580.3896388892 0.53 4293 0.60676
3 -580.3736730368 0.97 7797 0.60583

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