/RMS-CASPT2/optimizations cyclazine

Atomic coordinates [Å] (optimized)

22
/RMS-CASPT2/optimizations cyclazine_optS1
C	-2.603038	3.823953	-0.057123
C	-3.793883	3.091759	-0.090971
C	-3.797129	1.689018	-0.084633
C	-4.986353	0.949703	-0.118198
C	-4.976244	-0.445538	-0.111674
C	-3.751263	-1.112394	-0.070586
C	-2.538963	-0.411887	-0.036128
C	-1.301063	-1.070487	0.005083
C	-0.094009	-0.365380	0.039759
C	-0.135348	1.028781	0.031668
C	-1.347415	1.730067	-0.008917
C	-1.393787	3.130109	-0.016826
N	-2.564329	1.000717	-0.043563
H	-5.904123	-1.001902	-0.137996
H	0.851518	-0.890035	0.071932
H	0.773165	1.617565	0.057146
H	-1.319682	-2.152962	0.009402
H	-5.914766	1.505700	-0.149482
H	-3.699135	-2.193739	-0.063986
H	-0.446539	3.654200	0.010176
H	-4.756549	3.586044	-0.123068
H	-2.619436	4.905650	-0.062331

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 (-4.8371 1.8954 -0.0816 )
Velocity quadrupole around (-4.8371 1.8954 -0.0816 )
RI decomposed two-electron repulsion integrals stored Cholesky style
- acCD auxiliary basis
- CD Threshold: 0.10E-03

Bond distances

Atom1	Atom2	Distance
C1	C2	1.398344
C1	C12	1.394751
C1	H22	1.081834
C2	C3	1.402759
C2	H21	1.082624
C3	N13	1.412530
C3	C4	1.400702
C4	C5	1.395293
C4	H18	1.082618
C5	C6	1.395336
C5	H14	1.082217
C6	C7	1.400561
C6	H19	1.082621
C7	N13	1.412851
C7	C8	1.402801
C8	C9	1.398341
C8	H17	1.082644
C9	C10	1.394798
C9	H15	1.081813
C10	C11	1.400912
C10	H16	1.082918
C11	N13	1.419166
C11	C12	1.400832
C12	H20	1.082904

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	-514.357504	0.00	0
2	-514.353918	0.10	787
3	-514.240845	3.17	25603
4	-514.240330	3.19	25716

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	1.951866	1.939804	1.914286	1.932714
40a	1.951816	1.939711	1.922256	1.921605
41a	1.945188	1.946835	1.929890	1.912515
42a	1.905549	1.861051	1.748584	1.839346
43a	1.904784	1.860177	1.840576	1.753323
44a	1.775667	1.047615	1.041572	0.986133
45a	0.162060	0.945603	0.498152	0.456999
46a	0.133264	0.146496	0.633823	0.300601
47a	0.132887	0.145750	0.263590	0.690117
48a	0.053502	0.062143	0.079291	0.082325

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	-516.3006547927	0.00	0	0.61196
2	-516.2719226576	0.78	6306	0.61655
3	-516.1996784590	2.75	22162	0.60237
4	-516.1993634065	2.76	22231	0.60229

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	-514.355907	0.00	0
2	-514.355839	0.00	15
3	-514.241375	3.12	25136
4	-514.240177	3.15	25399

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	1.951382	1.940718	1.939255	1.923070
40a	1.951010	1.940245	1.941799	1.930790
41a	1.945169	1.947298	1.921285	1.911741
42a	1.903266	1.863571	1.853795	1.831495
43a	1.904174	1.865619	1.865214	1.753470
44a	1.781978	1.243821	0.464671	1.006444
45a	0.160409	0.748184	1.518512	0.449840
46a	0.130749	0.141766	0.153125	0.283528
47a	0.133585	0.144018	0.187131	0.702730
48a	0.053625	0.061374	0.057432	0.080767

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	-516.3119453880	0.00	0	0.60979
2	-516.2704587440	1.13	9105	0.61757
3	-516.1831191774	3.51	28274	0.60917
4	-516.1985904730	3.08	24878	0.60216

Report data

This HTML file

Title:	/RMS-CASPT2/optimizations cyclazine_optS1
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/79
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