/RMS-CASPT2/optimizations heptazine

Atomic coordinates [Å] (calculation did not converge)

16
/RMS-CASPT2/optimizations heptazine_optS2
C	0.385872	1.330730	0.002797
C	-1.330146	-0.339616	-0.005142
C	-1.849367	1.869202	-0.003050
C	0.976564	-0.984629	0.003014
H	-2.598954	2.652939	-0.005436
C	-0.731223	-2.528440	0.000765
H	-1.013211	-3.575240	0.003100
N	0.607153	-2.285126	0.004627
N	-1.716404	-1.649336	-0.005254
N	0.008973	0.002422	0.000532
N	-0.561308	2.299437	0.005049
N	-2.296837	0.626832	-0.008674
C	2.565417	0.655068	0.001652
H	3.614002	0.921586	0.000065
N	2.265382	-0.659593	0.003504
N	1.674094	1.663763	0.002448

Atom		x	y	z	basis set
Atom		x	y	z	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 (-0.0178 -0.0012 -0.0005 )
Velocity quadrupole around (-0.0178 -0.0012 -0.0005 )
RI decomposed two-electron repulsion integrals stored Cholesky style
- acCD auxiliary basis
- CD Threshold: 0.10E-03

Bond distances

Atom1	Atom2	Distance
C1	N10	1.380747
C1	N11	1.354823
C1	N16	1.330574
C2	N10	1.382122
C2	N12	1.366940
C2	N9	1.365490
C3	N11	1.358037
C3	N12	1.320509
C3	H5	1.084496
C4	N10	1.382211
C4	N8	1.351946
C4	N15	1.329173
C6	N8	1.360319
C6	N9	1.320394
C6	H7	1.084118
C13	N15	1.348465
C13	N16	1.346077
C13	H14	1.081926

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

CI roots used / Weights

1	2	3	4
0.250	0.250	0.250	0.250

Highest root included in the CI

Root passed to geometry opt.

Energies

Root	Total energy (au)	∆E (eV)	∆E (cm-1)
1	-610.410286	0.00	0
2	-610.349555	1.65	13329
3	-610.246650	4.45	35913
4	-610.235910	4.74	38270

Wave functions / Weights of the most important CSFs

Conf	111111111111	Roots
Conf	111111111111	1	2	3	4

Natural Occupation numbers

Active orbitals

Symmetry 1	Roots
Symmetry 1	1	2	3	4
39a	1.957209	1.932776	1.932859	1.918351
40a	0.087173	0.164014	0.748587	0.223240
41a	0.092509	0.140936	0.185579	0.707542
42a	1.947789	1.938664	1.909329	1.904828
43a	0.054246	0.070987	0.084691	0.091096
44a	1.924569	1.860181	1.784470	1.838276
45a	1.956665	1.934436	1.924306	1.925061
46a	0.107940	0.814136	0.298543	0.441666
47a	1.921199	1.843802	1.842022	1.717812
48a	0.030762	0.049219	0.051269	0.054700

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	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	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	-612.5373898129	0.00	0	0.61241
2	-612.4490882898	2.40	19380	0.61406
3	-612.3988633962	3.77	30403	0.59505
4	-612.3837429159	4.18	33721	0.59638

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

CI roots used / Weights

1	2	3	4
0.250	0.250	0.250	0.250

Highest root included in the CI

Root passed to geometry opt.

Energies

Root	Total energy (au)	∆E (eV)	∆E (cm-1)
1	-610.430465	0.00	0
2	-610.368405	1.69	13620
3	-610.269960	4.37	35226
4	-610.261077	4.61	37176

Wave functions / Weights of the most important CSFs

Conf	111111111111	Roots
Conf	111111111111	1	2	3	4

Natural Occupation numbers

Active orbitals

Symmetry 1	Roots
Symmetry 1	1	2	3	4
39a	1.956158	1.930133	1.928323	1.931316
40a	0.106621	0.169879	0.855732	0.238174
41a	0.096460	0.149566	0.201425	0.714101
42a	1.947432	1.936253	1.904180	1.906018
43a	0.055670	0.074309	0.089878	0.091183
44a	1.924909	1.854420	1.811225	1.849713
45a	1.956510	1.930263	1.929758	1.914393
46a	0.088683	0.963774	0.254362	0.392542
47a	1.919674	1.834777	1.833842	1.723002
48a	0.031442	0.051633	0.053354	0.054134

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	-612.5590101462	0.00	0	0.61117
2	-612.4680540078	2.48	19963	0.61323
3	-612.4226423714	3.71	29929	0.59402
4	-612.4125379066	3.99	32147	0.59428

Report data

This HTML file

Title:	/RMS-CASPT2/optimizations heptazine_optS2
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/66
Program:	Molcas 23.06 - 258-gc74317e68
Author:	Pires-Valverde, Danillo
Formula:	C6H3N7
Calculation type:	Geometry optimization Incomplete
Method:	CASSCF CASPT2

GENERAL INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Symmetry

Integrals

Bond distances

JOB |

RASSCF

Wave function specification

Orbital specifications

CI expansion specifications

Energies

Wave functions / Weights of the most important CSFs

Natural Occupation numbers

Active orbitals

Electrostatic moments

Charge

Dipole moment [Debye]

Quadrupole moment [Debye**Ang]

Population analysis

Mulliken atomic charges

CASPT2

Wave function specification

Orbital specifications

Electrostatic moments

Charge

Dipole moment [Debye]

Quadrupole moment [Debye**Ang]

Population analysis

Mulliken atomic charges

Single-State CASPT2

MCLR

Wave function specification

Electrostatic moments

Charge

Dipole moment [Debye]

Quadrupole moment [Debye**Ang]

LAST_ENERGY

Wave function specification

Orbital specifications

CI expansion specifications

Energies

Wave functions / Weights of the most important CSFs

Natural Occupation numbers

Active orbitals

Electrostatic moments

Charge

Dipole moment [Debye]

Quadrupole moment [Debye**Ang]

Population analysis

Mulliken atomic charges

Single-State CASPT2