/RMS-CASPT2/optimizations cyclazine

Atomic coordinates [Å] (optimized)

22
/RMS-CASPT2/optimizations cyclazine_optS1S2
C	0.231678	-1.363133	-0.063961
C	1.118856	0.778215	-0.195888
C	1.527596	-1.646136	-0.584241
C	-1.213991	0.482760	0.326921
H	1.656346	-2.506800	-1.224421
C	0.930331	2.209042	-0.193948
H	1.776058	2.841042	-0.407722
C	-0.397704	2.709435	-0.243611
C	2.437415	0.275660	0.320668
N	0.029144	0.015641	0.092581
C	-0.843840	-2.224615	0.056657
C	2.665438	-1.011479	0.141923
C	-1.456206	1.933721	0.049228
C	-2.172161	-1.754635	0.207617
C	-2.331626	-0.398869	0.322606
H	-2.476904	2.278229	0.008960
H	-3.306711	0.050738	0.422009
H	-3.007643	-2.433075	0.188120
H	-0.561030	3.754517	-0.471959
H	3.002577	0.929371	0.976445
H	3.427225	-1.583582	0.654551
H	-0.649409	-3.272467	-0.110836

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 ( 0.0703 0.0018 0.0346 )
Velocity quadrupole around ( 0.0703 0.0018 0.0346 )
RI decomposed two-electron repulsion integrals stored Cholesky style
- acCD auxiliary basis
- CD Threshold: 0.10E-03

Bond distances

Atom1	Atom2	Distance
C1	C3	1.424846
C1	N10	1.402335
C1	C11	1.383271
C2	C9	1.502660
C2	C6	1.443195
C2	N10	1.360958
C3	C12	1.491573
C3	H5	1.080347
C4	C13	1.497019
C4	C15	1.423515
C4	N10	1.348518
C6	C8	1.420047
C6	H7	1.077208
C8	C13	1.344587
C8	H19	1.082134
C9	C12	1.319345
C9	H20	1.084800
C11	C14	1.417077
C11	H22	1.078819
C12	H21	1.081854
C13	H16	1.078022
C14	C15	1.369946
C14	H18	1.076425
C15	H17	1.078341

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	-514.270990	0.00	0
2	-514.223267	1.30	10474
3	-514.214370	1.54	12426
4	-514.136255	3.67	29570

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	1.944847	1.943205	1.935245	1.914784
40a	1.930192	1.923645	1.924786	1.926738
41a	1.937955	1.938448	1.934348	1.903060
42a	1.856337	1.841028	1.832409	1.575508
43a	1.900932	1.896864	1.880841	1.775925
44a	0.208581	0.753623	0.213962	1.180715
45a	0.043641	0.044585	0.048491	0.064651
46a	0.073099	0.079455	0.079016	0.077207
47a	0.063393	0.069110	0.068435	0.093269
48a	1.764117	1.217435	1.559670	0.924987

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	-516.2209486551	0.00	0	0.60832
2	-516.1684110119	1.43	11531	0.60688
3	-516.1489467758	1.96	15803	0.60973
4	-516.0901550188	3.56	28706	0.60201

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

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	-516.2209486551	0.00	0	0.60832
2	-516.1684110119	1.43	11531	0.60688
3	-516.1489467758	1.96	15803	0.60973
4	-516.0901550188	3.56	28706	0.60201

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

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	-516.2209486551	0.00	0	0.60832
2	-516.1684110119	1.43	11531	0.60688
3	-516.1489467758	1.96	15803	0.60973
4	-516.0901550188	3.56	28706	0.60201

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

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	-514.271000	0.00	0
2	-514.223190	1.30	10493
3	-514.214401	1.54	12422
4	-514.136136	3.67	29599

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	1.944834	1.943208	1.935247	1.914736
40a	1.930192	1.923707	1.924732	1.926707
41a	1.937964	1.938454	1.934292	1.902976
42a	1.856454	1.840614	1.832257	1.576116
43a	1.900904	1.896973	1.880785	1.775350
44a	0.208845	0.748774	0.214605	1.179404
45a	0.043658	0.044611	0.048501	0.064685
46a	0.073088	0.079399	0.079057	0.077233
47a	0.063392	0.069084	0.068408	0.093257
48a	1.763952	1.222049	1.558995	0.925114

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	-516.2209496738	0.00	0	0.60832
2	-516.1684222010	1.43	11528	0.60685
3	-516.1489218575	1.96	15808	0.60975
4	-516.0900897112	3.56	28720	0.60198

Report data

This HTML file

Title:	/RMS-CASPT2/optimizations cyclazine_optS1S2
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/75
Program:	Molcas 23.06 - 258-gc74317e68
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]

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]

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

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