GENERAL INFO

Title: /RMS-CASPT2/optimizations heptazine_optS1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/67
Program: Molcas 23.02 - 466-g944b24d
Author: Pires-Valverde, Danillo
Formula: C6H3N7
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 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 (-0.0000 0.0000 -0.0001 )
Velocity quadrupole around (-0.0000 0.0000 -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 N10 1.410001
C1 N16 1.329349
C1 N11 1.327793
C2 N10 1.409909
C2 N9 1.329438
C2 N12 1.327693
C3 N12 1.349847
C3 N11 1.349755
C3 H5 1.081858
C4 N10 1.407297
C4 N8 1.330083
C4 N15 1.329901
C6 N9 1.349581
C6 N8 1.347904
C6 H7 1.082134
C13 N16 1.349516
C13 N15 1.347896
C13 H14 1.082133

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 371
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 371
Deleted orbitals 0
Number of basis functions 421

CI expansion specifications
Number of determinants 427350
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 -610.435421 0.00 0
2 -610.377328 1.58 12750
3 -610.265663 4.62 37257

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 1.958187 1.933088 1.929448
40a 0.095430 0.156061 0.806946
41a 0.094983 0.151278 0.202282
42a 1.949210 1.937700 1.904191
43a 0.054861 0.072781 0.091485
44a 1.923815 1.849923 1.764424
45a 1.956935 1.931580 1.926140
46a 0.089486 0.968433 0.317513
47a 1.924647 1.848924 1.837470
48a 0.031078 0.050552 0.053566

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 371
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 371
Deleted orbitals 0
Number of basis functions 421

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 -612.5610367234 0.00 0 0.61196
2 -612.4743360471 2.36 19029 0.61395
3 -612.4160995971 3.94 31810 0.59453

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 371
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

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 371
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 371
Deleted orbitals 0
Number of basis functions 421

CI expansion specifications
Number of determinants 427350
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 -610.435427 0.00 0
2 -610.377329 1.58 12751
3 -610.265677 4.62 37255

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 1.949214 1.937701 1.903983
40a 0.095435 0.156076 0.811921
41a 0.094981 0.151261 0.202342
42a 1.958185 1.933081 1.928538
43a 0.053958 0.071430 0.087282
44a 1.923818 1.849929 1.765507
45a 1.956938 1.931586 1.927358
46a 0.089481 0.968431 0.316081
47a 1.924645 1.848920 1.837057
48a 0.031079 0.050553 0.053578

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 -612.5610373732 0.00 0 0.61196
2 -612.4743329857 2.36 19029 0.61395
3 -612.4161272495 3.94 31804 0.59452

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