GENERAL INFO

Title: /RMS-CASPT2/optimizations pentazine_optS1T1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/68
Program: Molcas 23.02 - 559-gfa600ed
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 ( 0.0616 -0.0027 -0.0001 )
Velocity quadrupole around ( 0.0616 -0.0027 -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 1.423028
C1 N10 1.348578
C1 N11 1.324704
C2 N10 1.432576
C2 N12 1.354047
C2 N9 1.301320
C3 N11 1.372111
C3 N12 1.299392
C3 H5 1.085092
C4 N10 1.427315
C4 C13 1.425909
C4 N8 1.302818
C6 N8 1.363800
C6 N9 1.338160
C6 H7 1.080475
C13 C15 1.370543
C13 H16 1.082566
C14 C15 1.403139
C14 H18 1.081145
C15 H17 1.081544

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 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 383
Deleted orbitals 0
Number of basis functions 433

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 -578.411298 0.00 0
2 -578.372457 1.06 8524
3 -578.275097 3.71 29892

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 1.947481 1.938738 1.907955
40a 1.955902 1.943421 1.929642
41a 0.089982 0.144510 0.155731
42a 0.029955 0.045355 0.050570
43a 1.846841 1.194857 1.094803
44a 0.056612 0.067505 0.087311
45a 0.118955 0.799387 0.363420
46a 1.957886 1.935485 1.935486
47a 0.105666 0.135495 0.754910
48a 0.051257 0.064787 0.080258

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 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 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 -580.4756111786 0.00 0 0.61237
2 -580.4119458803 1.73 13973 0.61480
3 -580.3551776757 3.28 26432 0.59977

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 0.0
State symmetry 1
Total molecular charge 0.00

Electrostatic moments

Charge
0.000

Dipole moment [Debye]

1

Quadrupole moment [Debye**Ang]

1

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 -578.358984 0.00 0
2 -578.307275 1.41 11349
3 -578.304683 1.48 11917

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 1.936946 1.923315 1.927632
40a 1.942051 1.934873 1.939307
41a 0.128053 0.860500 0.127066
42a 0.042637 0.045768 0.043843
43a 1.009938 1.016943 1.019149
44a 0.069882 0.078839 0.075793
45a 0.976556 0.269143 0.212876
46a 1.938672 1.936132 1.936449
47a 0.134022 0.145363 0.908953
48a 0.062423 0.080137 0.078594

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 -580.4114295324 0.00 0 0.61167
2 -580.3739733376 1.02 8221 0.60665
3 -580.3763441898 0.95 7700 0.60521

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 -578.360159 0.00 0
2 -578.306756 1.45 11720
3 -578.302419 1.57 12672

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 1.940099 1.930564 1.927058
40a 1.937753 1.934164 1.936448
41a 0.119165 0.873911 0.123648
42a 0.042038 0.044173 0.042739
43a 1.012097 1.022179 1.018742
44a 0.070123 0.080280 0.071822
45a 0.976780 0.239387 0.203994
46a 1.941660 1.937085 1.942095
47a 0.129519 0.130981 0.922037
48a 0.061598 0.073563 0.077581

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 -580.4109387955 0.00 0 0.61275
2 -580.3783794655 0.89 7146 0.60597
3 -580.3694543554 1.13 9105 0.60720

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