/RMS-CASPT2/optimizations cyclazine

Atomic coordinates [Å] (optimized)

22
/RMS-CASPT2/optimizations cyclazine_optS0
C	-2.606024	3.807481	-0.057274
C	-3.789686	3.094944	-0.090777
C	-3.785319	1.684566	-0.084291
C	-4.985053	0.943805	-0.118090
C	-4.965235	-0.437996	-0.111173
C	-3.755452	-1.108197	-0.070699
C	-2.536887	-0.399773	-0.036126
C	-1.296254	-1.068600	0.005431
C	-0.109882	-0.359315	0.039001
C	-0.133940	1.023042	0.031954
C	-1.356713	1.724058	-0.009164
C	-1.398441	3.133406	-0.016884
N	-2.559437	1.002847	-0.043154
H	-5.894310	-0.995210	-0.137977
H	0.836849	-0.885804	0.070888
H	0.772358	1.612425	0.057408
H	-1.318204	-2.149755	0.009715
H	-5.909786	1.503679	-0.149318
H	-3.698764	-2.188089	-0.064084
H	-0.451681	3.655263	0.010065
H	-4.753135	3.585143	-0.122849
H	-2.623375	4.891022	-0.062922

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 (-4.8375 1.8956 -0.0817 )
Velocity quadrupole around (-4.8375 1.8956 -0.0817 )
RI decomposed two-electron repulsion integrals stored Cholesky style
- acCD auxiliary basis
- CD Threshold: 0.10E-03

Bond distances

Atom1	Atom2	Distance
C1	C12	1.383570
C1	C2	1.381986
C1	H22	1.083694
C2	C3	1.410400
C2	H21	1.081461
C3	C4	1.410401
C3	N13	1.403289
C4	C5	1.381960
C4	H18	1.081464
C5	C6	1.383612
C5	H14	1.083692
C6	C7	1.409951
C6	H19	1.081399
C7	C8	1.410044
C7	N13	1.402818
C8	C9	1.382639
C8	H17	1.081387
C9	C10	1.382585
C9	H15	1.083746
C10	C11	1.410067
C10	H16	1.081387
C11	C12	1.409987
C11	N13	1.402799
C12	H20	1.081395

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

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	-514.360244	0.00	0
2	-514.351359	0.24	1950
3	-514.242949	3.19	25743
4	-514.242659	3.20	25806

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	1.953148	1.940133	1.916647	1.934180
40a	1.953125	1.940121	1.927885	1.923703
41a	1.946668	1.947485	1.933048	1.919286
42a	1.908792	1.862032	1.778752	1.854319
43a	1.908592	1.861680	1.838119	1.753758
44a	1.785812	1.006402	1.002028	1.063310
45a	0.147976	0.986462	0.377814	0.493423
46a	0.131340	0.145189	0.752019	0.251605
47a	0.131058	0.144868	0.275626	0.607437
48a	0.051995	0.061551	0.077655	0.074636

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	-516.3025029370	0.00	0	0.61299
2	-516.2699671107	0.89	7141	0.61697
3	-516.2011154115	2.76	22252	0.60337
4	-516.2009291928	2.76	22293	0.60332

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

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	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

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	-514.360244	0.00	0
2	-514.351360	0.24	1950
3	-514.242952	3.19	25742
4	-514.242658	3.20	25807

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	1.953148	1.940133	1.916650	1.934179
40a	1.953125	1.940121	1.927880	1.923712
41a	1.946668	1.947485	1.933050	1.919279
42a	1.908792	1.862032	1.778706	1.854300
43a	1.908591	1.861680	1.838150	1.753787
44a	1.785812	1.006400	1.002153	1.063251
45a	0.147976	0.986464	0.377968	0.493122
46a	0.131338	0.145189	0.751815	0.251636
47a	0.131061	0.144869	0.275566	0.607756
48a	0.051995	0.061551	0.077656	0.074636

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	-516.3025035937	0.00	0	0.61299
2	-516.2699686144	0.89	7141	0.61697
3	-516.2011193664	2.76	22251	0.60337
4	-516.2009288627	2.76	22293	0.60331

Report data

This HTML file

Title:	/RMS-CASPT2/optimizations cyclazine_optS0
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/80
Program:	Molcas 23.02 - 466-g944b24d
Author:	Pires-Valverde, Danillo
Formula:	C12H9N
Calculation type:	Geometry optimization
Method:	CASSCF CASPT2

GENERAL INFO

Atomic coordinates [Å] (optimized)

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